# reduce_het_dict post wwPDB conversion July 2007
# 07/31/2007 - V3.0 - RMI - The current July 31, 2007 RCSB het_dictionary
#                               no legacy entries....
#
# An attempt was made to xx out hydrogens on phosphate oxygens (P-OH)
# using comment_out_OH_on_P_v3.0.pl
#
# 08/27/2007 -      - RMI -  Additionally tried to comment out hydrogens
#				on carboxylates

RESIDUE   001     87
CONECT      C01    3 C02  C06  C10
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  O03
CONECT      C04    3 C03  C05  O04
CONECT      C05    3 C04  C06  O05
CONECT      C06    3 C01  C05 H061
CONECT      O03    2 C03  C07
CONECT      C07    4 O03 H071 H072 H073
CONECT      O04    2 C04  C08
CONECT      C08    4 O04 H081 H082 H083
CONECT      O05    2 C05  C09
CONECT      C09    4 O05 H091 H092 H093
CONECT      C10    4 C01  F10  F11  C11
CONECT      F10    1 C10
CONECT      F11    1 C10
CONECT      C11    3 C10  O11  N12
CONECT      O11    1 C11
CONECT      N12    3 C11  C12  C16
CONECT      C12    4 N12  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N12  C15  C17 H161
CONECT      C17    3 C16  O17  O18
CONECT      O17    1 C17
CONECT      O18    2 C17  C18
CONECT      C18    4 O18  C19  C27 H181
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  N23 H231
CONECT      N23    2 C23  C24
CONECT      C24    3 N23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C22  C25 H261
CONECT      C27    4 C18  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C30  C34 H351
CONECT     H021    1 C02
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H073    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H093    1 C09
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
END   
HET    001             87
HETSYN     001 FKB-001
HETNAM     001 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIP
HETNAM   2 001 ERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PR
HETNAM   3 001 OPYL)-BUTYL ESTER
FORMUL      001    C35 H42 F2 N2 O6

RESIDUE   002     67
CONECT      C1     4 C2   C6   N3   H1
CONECT      C2     4 C1   C3   C12  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     3 N3   C22  O4
CONECT      C6     3 C1   O6   N2
CONECT      C7     4 C8   C11  N2   H7
CONECT      C8     4 C7   C13  H81  H82
CONECT      C9     3 C10  N1   O3
CONECT      C10    4 C9   C22 H101 H102
CONECT      C11    3 C7   O1   O5
CONECT      C12    4 C2  H121 H122 H123
CONECT      N3     3 C1   C5   HN3
CONECT      O6     1 C6
CONECT      O1     1 C11
CONECT      O2     2 N1   HO2
CONECT      C13    4 C8   C20  C21  H13
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      N1     3 C9   O2   HN1
CONECT      O3     1 C9
CONECT      C22    4 C5   C10  C23  H22
CONECT      C23    4 C22  C14 H231 H232
CONECT      O4     1 C5
CONECT      N2     3 C6   C7   HN2
CONECT      O5     2 C11  HO5
CONECT      C14    3 C23  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N3
CONECT      HO2    1 O2
CONECT      H13    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HN1    1 N1
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN2    1 N2
CONECT      HO5    1 O5
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    002             67
HETNAM     002 N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOL
HETNAM   2 002 EUCYL-L-LEUCINE
FORMUL      002    C23 H35 N3 O6

RESIDUE   003     58
CONECT      C2     3 O11  N3   N1
CONECT      O11    1 C2
CONECT      N3     3 C2   C7   C4
CONECT      C7     4 N3   C8  H7C1 H7C2
CONECT      C8     4 C7   C10  C9   H8
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C4     3 N3   N16  C5
CONECT      N16    2 C4   N15
CONECT      N15    3 N16  C23  C14
CONECT      C23    4 N15  C24 H231 H232
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C30  C28
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C28  H33
CONECT      C28    3 C29  C33  C27
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C14    3 N15  C17  C5
CONECT      C17    3 C14  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  N20  H21
CONECT      N20    2 C21  C19
CONECT      C19    3 N20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C5     3 C4   C14  C6
CONECT      C6     3 C5   O13  N1
CONECT      O13    1 C6
CONECT      N1     3 C2   C6   C12
CONECT      C12    4 N1  H121 H122 H123
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    003             58
HETNAM     003 5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3
HETNAM   2 003 -PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-D
HETNAM   3 003 IONE
FORMUL      003    C26 H25 N5 O2

RESIDUE   007     30
CONECT      C1     4 C2   C3  H1C1 H1C2
CONECT      C2     4 C1   C4  H2C1 H2C2
CONECT      C3     4 C1   C5   C6   C12
CONECT      C4     4 C2   C5  H4C1 H4C2
CONECT      C5     4 C3   C4  H5C1 H5C2
CONECT      C6     3 C3   C7   C8
CONECT      C7     3 C6   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C9   C10  H11
CONECT      C12    4 C3   N13 H121 H122
CONECT      N13    3 C12 H131 H132
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    007             30
HETSYN     007 1-(1-PHENYLCYCLOPENTYL)METHANAMINE
HETNAM     007 1-METHYLAMINE-1-BENZYL-CYCLOPENTANE
FORMUL      007    C12 H17 N1

RESIDUE   008     48
CONECT      F7     1 C1
CONECT      C1     3 F7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C8
CONECT      C8     4 C6   C9  H8C1 H8C2
CONECT      C9     4 C8   N10  C11  H9
CONECT      N10    3 C9  H101 H102
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C19  C15
CONECT      C19    4 N14  C18 H191 H192
CONECT      C18    3 C19  C20  C17
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C17    3 C18  C23  C16
CONECT      C23    3 C22  C17  H23
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 N14  C16  C24  H15
CONECT      C24    3 C15  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24 H261 H262
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H9     1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H15    1 C15
CONECT     H261    1 N26
CONECT     H262    1 N26
END   
HET    008             48
HETNAM     008 (S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4
HETNAM   2 008 -TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE
FORMUL      008    C20 H22 F1 N3 O2

RESIDUE   017     75
CONECT      N1     3 C2   H11  H12
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N11  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17  H18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38 H321 H322
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 N20
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    017             75
HETSYN     017 TMC114; UIC-94017
HETNAM     017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[
HETNAM   2 017 (4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYD
HETNAM   3 017 ROXYPROPYLCARBAMATE
FORMUL      017    C27 H37 N3 O7 S1

RESIDUE   033     59
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   O13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C8   C9   C41  H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C4   C12
CONECT      C14    3 C12  N15  O17
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C18  C22
CONECT      O17    1 C14
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C27
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C16  C21  H22
CONECT      C27    3 C20  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  S37
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      S37    4 C30  N38  O39  O40
CONECT      N38    3 S37  C41  H38
CONECT      O39    1 S37
CONECT      O40    1 S37
CONECT      C41    4 C7   N38  C42  H41
CONECT      C42    3 C41  O45  O50
CONECT      O45    1 C42
CONECT      O50    2 C42  H50
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H38    1 N38
CONECT      H41    1 C41
xxCONECT      H50    1 O50
END   
HET    033             59
HETSYN     033 WAY033
HETNAM     033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL
HETNAM   2 033 -4-YL}SULFONYL)-L-VALINE
FORMUL      033    C26 H24 N2 O6 S1

RESIDUE   039     46
CONECT      CAU    4 OAT HAU1 HAU2 HAU3
CONECT      OAT    2 CAU  CAP
CONECT      CAP    3 OAT  CAQ  CAH
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAJ  HAR
CONECT      CAJ    3 CAR  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAP  CAI  NAG
CONECT      NAG    3 CAH  CAF  CAO
CONECT      CAF    3 NAG  OAB  CAE
CONECT      OAB    1 CAF
CONECT      CAE    3 CAF  CAD  CAM
CONECT      CAD    3 CAE  CL   CAC
CONECT      CL     1 CAD
CONECT      CAC    3 CAD  CAK  HAC
CONECT      CAK    3 CAC  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAE  CAL  NAN
CONECT      NAN    2 CAM  CAO
CONECT      CAO    3 NAG  NAN  CAS
CONECT      CAS    4 CAO  S6  HAS1 HAS2
CONECT      S6     2 CAS  C6
CONECT      C6     3 S6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   C4   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAU3    1 CAU
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAC    1 CAC
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H2     1 C2
END   
HET    039             46
HETSYN     039 PIK-39
HETNAM     039 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHEN
HETNAM   2 039 YL)QUINAZOLIN-4(3H)-ONE
FORMUL      039    C21 H15 Cl1 N6 O2 S1

RESIDUE   03R     65
CONECT      C1     3 N2   C3   O4
CONECT      N2     2 C1   C5
CONECT      C3     3 C1   C6   F7
CONECT      O4     2 C1   C8
CONECT      C5     3 N2   C9   O10
CONECT      C6     3 C3   C9   N11
CONECT      F7     1 C3
CONECT      C8     3 O4   C12  C13
CONECT      C9     3 C5   C6   F14
CONECT      O10    2 C5   C15
CONECT      N11    3 C6   C16  H11
CONECT      C12    3 C8   C17  C18
CONECT      C13    3 C8   C19  H13
CONECT      F14    1 C9
CONECT      C15    3 O10  C20  C21
CONECT      C16    4 N11  C22  C23  H16
CONECT      C17    3 C12  C24  H17
CONECT      C18    3 C12  O25  O26
CONECT      C19    3 C13  C24  H19
CONECT      C20    3 C15  C27  H20
CONECT      C21    3 C15  C28  H21
CONECT      C22    4 C16  C29 H221 H222
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    3 C17  C19  H24
CONECT      O25    1 C18
CONECT      O26    2 C18  H26
CONECT      C27    3 C20  C30  C31
CONECT      C28    3 C21  C30  H28
CONECT      C29    4 C22  C32 H291 H292
CONECT      C30    3 C27  C28  H30
CONECT      C31    3 C27  N33  N34
CONECT      C32    3 C29  C35  C36
CONECT      N33    2 C31  H33
CONECT      N34    3 C31 H341 H342
CONECT      C35    3 C32  C37  H35
CONECT      C36    3 C32  C38  H36
CONECT      C37    3 C35  C39  H37
CONECT      C38    3 C36  C39  H38
CONECT      C39    3 C37  C38  H39
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
xxCONECT      H26    1 O26
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT      H33    1 N33
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
END   
HET    03R             65
HETNAM     03R 2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(
HETNAM   2 03R 1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC 
HETNAM   3 03R ACID
FORMUL      03R    C29 H26 F2 N4 O4

RESIDUE   041     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C24
CONECT      C3     3 C2   C4   O9
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O21
CONECT      O9     2 C3   C10
CONECT      C10    3 O9   N11  C12
CONECT      N11    2 C4   C10
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O23
CONECT      C16    3 C15  C17  F22
CONECT      C17    3 C12  C16  H17
CONECT      O21    2 C6   H21
CONECT      F22    1 C16
CONECT      O23    2 C15  H23
CONECT      C24    3 C2   C25  H24
CONECT      C25    3 C24 H251 H252
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H21    1 O21
CONECT      H23    1 O23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
END   
HET    041             30
HETNAM     041 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-O
HETNAM   2 041 L
FORMUL      041    C15 H10 F1 N1 O3

RESIDUE   042     52
CONECT      C10    4 C11  O3  H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C3     4 C2   O1   C4   H3
CONECT      C2     4 C3   O1   C9   H2
CONECT      O1     2 C3   C2
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C12  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C12    4 C5   O8   C13  H12
CONECT      O8     2 C12  HO8
CONECT      C13    4 C12 H131 H132 H133
CONECT      N2     3 C6   C7   HN2
CONECT      C7     4 N2   C8   C14  H7
CONECT      C8     3 C7   O7   O6
CONECT      O7     2 C8   HO7
CONECT      C14    4 C7   C16  C15  H14
CONECT      C16    4 C14  C17 H161 H162
CONECT      C15    4 C14 H151 H152 H153
CONECT      C17    4 C16 H171 H172 H173
CONECT      O6     1 C8
CONECT      C9     3 C2   O2   O3
CONECT      O2     1 C9
CONECT      O3     2 C10  C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      HO8    1 O8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    042             52
HETSYN     042 CA042, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L
HETSYN   2 042 -THREONYL-L-ISOLEUCINE
HETNAM     042 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-T
HETNAM   2 042 HREONYL-L-ISOLEUCINE
FORMUL      042    C16 H26 N2 O8

RESIDUE   047     53
CONECT      N1     3 C2   C5   C40
CONECT      C2     3 N1   C3   C38
CONECT      C3     3 C2   C4   C32
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 N1   C4   H5
CONECT      C7     4 C4   N10  H71  H72
CONECT      N10    3 C7   C12 HN10
CONECT      C12    4 N10  C15 H121 H122
CONECT      C15    4 C12  C17  C29  H15
CONECT      C17    4 C15  C20 H171 H172
CONECT      C20    4 C17  C23 H201 H202
CONECT      C23    4 C20  C26 H231 H232
CONECT      C26    4 C23  C29 H261 H262
CONECT      C29    4 C15  C26 H291 H292
CONECT      C32    3 C3   C34  H32
CONECT      C34    3 C32  C36  H34
CONECT      C36    3 C34  C38  H36
CONECT      C38    3 C2   C36  H38
CONECT      C40    3 N1   C41  C48
CONECT      C41    3 C40  C43  H41
CONECT      C43    3 C41  C45  H43
CONECT      C45    3 C43  C46  C50
CONECT      C46    3 C45  C48  H46
CONECT      C48    3 C40  C46  H48
CONECT      C50    4 C45 H501 H502 H503
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
END   
HET    047             53
HETNAM     047 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHY
HETNAM   2 047 L}METHANAMINE
FORMUL      047    C23 H28 N2

RESIDUE   061     58
CONECT      N1     2 N2   C5
CONECT      N2     2 N1   N3
CONECT      N3     2 N2   N4
CONECT      N4     3 N3   C5   HN4
CONECT      C5     3 N1   N4   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C7   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 C15  N19 H181 H182
CONECT      N19    3 C18  C20  C33
CONECT      C20    3 N19  C21  N25
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      N25    2 C20  C26
CONECT      C26    3 N25  C27  C32
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  O30  C31
CONECT      O30    2 C29  HOU
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C26  C31  C33
CONECT      C33    3 N19  C32  O34
CONECT      O34    1 C33
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HOU    1 O30
CONECT      H31    1 C31
END   
HET    061             58
HETSYN     061 L-159,061
HETNAM     061 2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-Y
HETNAM   2 061 LMETHYL]-3H-QUINAZOLIN-4-ONE
FORMUL      061    C26 H24 N6 O2

RESIDUE   062     60
CONECT      N1     3 C2   C6   O60
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C10    3 C3   C11  C13
CONECT      C11    3 C10  C12  C16
CONECT      C12    4 C4   C11  O21  C22
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O21    2 C12  H21
CONECT      C22    3 C12  N23  O63
CONECT      N23    3 C22  C24  C27
CONECT      C24    4 N23  C25  C34  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 N23  C26 H271 H272
CONECT      C34    3 C24  N36  O64
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    3 C37  C41  C45
CONECT      C41    3 C38  C42  H41
CONECT      C42    3 C41  C43  CL1
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C38  C44  C53
CONECT      CL1    1 C42
CONECT      C53    4 C45  N54 H531 H532
CONECT      N54    3 C53 H541 H542
CONECT      O60    1 N1
CONECT      O63    1 C22
CONECT      O64    1 C34
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H21    1 O21
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 N54
CONECT     H542    1 N54
END   
HET    062             60
HETNAM     062 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMET
HETNAM   2 062 HYL-5-CHLOROBENZYLAMIDE, N-OXIDE
FORMUL      062    C26 H25 Cl1 N4 O4

RESIDUE   072     90
CONECT      S1B    2 C1B  C2A
CONECT      C1A    3 C1B  O1A  N3A
CONECT      C1B    4 S1B  C1A  C1C  H1B
CONECT      O1A    1 C1A
CONECT      C1C    4 C1B  C1D H1C1 H1C2
CONECT      C1D    3 C1C  O1D  N4A
CONECT      O1D    1 C1D
CONECT      C2A    4 S1B  C2B  N3A  H2A
CONECT      C2B    4 C2A  C2C H2B1 H2B2
CONECT      C2C    4 C2B  C2D H2C1 H2C2
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    4 C2D  C2F H2E1 H2E2
CONECT      C2F    4 C2E  C2G H2F1 H2F2
CONECT      C2G    4 C2F  C2H H2G1 H2G2
CONECT      C2H    4 C2G H2H1 H2H2 H2H3
CONECT      N3A    3 C1A  C2A  C3B
CONECT      C3B    4 N3A  C3C H3B1 H3B2
CONECT      C3C    4 C3B  C3D H3C1 H3C2
CONECT      C3D    4 C3C  C3E H3D1 H3D2
CONECT      C3E    4 C3D  C3F H3E1 H3E2
CONECT      C3F    3 C3E  C3G  C3H
CONECT      C3G    3 C3F  C3I  H3G
CONECT      C3H    3 C3F  C3J  H3H
CONECT      C3I    3 C3G  C3K  H3I
CONECT      C3J    3 C3H  C3K  H3J
CONECT      C3K    3 C3I  C3J  C3L
CONECT      C3L    3 C3K  O3M  O3N
CONECT      O3M    2 C3L HOM3
CONECT      O3N    1 C3L
CONECT      N4A    3 C1D  C4B  C5B
CONECT      C4B    4 N4A  C4C H4B1 H4B2
CONECT      C4C    3 C4B  C4E  C4D
CONECT      C4E    3 C4C  C4G  H4E
CONECT      C4D    3 C4C  C4F  H4D
CONECT      C4G    3 C4E  C4H  H4G
CONECT      C4F    3 C4D  C4H  H4F
CONECT      C4H    3 C4G  C4F  H4H
CONECT      C5B    4 N4A  C5C H5B1 H5B2
CONECT      C5C    3 C5B  C5D  C5E
CONECT      C5D    3 C5C  C5F  H5D
CONECT      C5E    3 C5C  C5G  H5E
CONECT      C5F    3 C5D  C5H  H5F
CONECT      C5G    3 C5E  C5H  H5G
CONECT      C5H    3 C5F  C5G  H5H
CONECT      H1B    1 C1B
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT      H2A    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2H1    1 C2H
CONECT     H2H2    1 C2H
CONECT     H2H3    1 C2H
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT      H3G    1 C3G
CONECT      H3H    1 C3H
CONECT      H3I    1 C3I
CONECT      H3J    1 C3J
xxCONECT     HOM3    1 O3M
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT      H4E    1 C4E
CONECT      H4D    1 C4D
CONECT      H4G    1 C4G
CONECT      H4F    1 C4F
CONECT      H4H    1 C4H
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H5D    1 C5D
CONECT      H5E    1 C5E
CONECT      H5F    1 C5F
CONECT      H5G    1 C5G
CONECT      H5H    1 C5H
END   
HET    072             90
HETSYN     072 THIAZOLIDINONE; GW0072
HETNAM     072 (+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OX
HETNAM   2 072 O-5-THIAZOLIDINE
FORMUL      072    C37 H46 N2 O4 S1

RESIDUE   073     71
CONECT      O71    1 C65
CONECT      C65    3 O71  O66  C58
CONECT      O66    2 C65  C67
CONECT      C67    4 O66 H671 H672 H673
CONECT      C58    3 C65  C57  C59
CONECT      C57    3 C58  C56  H57
CONECT      C56    3 C57  C55  H56
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C55  H60
CONECT      C55    3 C56  C60  C11
CONECT      C11    4 C55  N12  C13  C37
CONECT      N12    3 C11  N23  C19
CONECT      N23    2 N12  N22
CONECT      N22    2 N23  C18
CONECT      C18    3 N22  C17  C19
CONECT      C17    3 C18  C16  H17
CONECT      C19    3 N12  C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  H16
CONECT      C13    4 C11  C2  H131 H132
CONECT      C2     3 C13  C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C28  C6
CONECT      C28    4 C5   F30  P31  F29
CONECT      F30    1 C28
CONECT      P31    4 C28  O34  O33  O32
CONECT      O34    2 P31  H34
CONECT      O33    1 P31
CONECT      O32    2 P31  H32
CONECT      F29    1 C28
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C37    4 C11  C38 H371 H372
CONECT      C38    3 C37  C41  H38
CONECT      C41    3 C38  C43  H41
CONECT      C43    3 C41  C49  C45
CONECT      C49    3 C43  C48  H49
CONECT      C48    3 C49  C47  H48
CONECT      C47    3 C48  C46  H47
CONECT      C46    3 C47  C45  H46
CONECT      C45    3 C43  C46  H45
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
CONECT      H57    1 C57
CONECT      H56    1 C56
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H16    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H3     1 C3
CONECT      H4     1 C4
xxCONECT      H34    1 O34
xxCONECT      H32    1 O32
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H49    1 C49
CONECT      H48    1 C48
CONECT      H47    1 C47
CONECT      H46    1 C46
CONECT      H45    1 C45
END   
HET    073             71
HETNAM     073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOX
HETNAM   2 073 YCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)
HETNAM   3 073 METHYLPHOSPHONIC ACID
FORMUL      073    C32 H28 F2 N3 O5 P1

RESIDUE   074     58
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C4  HN11
CONECT      C4     3 N1   O1   C5
CONECT      O1     1 C4
CONECT      C5     4 C4   C6   O2   H51
CONECT      C6     4 C5   C7   H61  H62
CONECT      O2     2 C5  HO21
CONECT      C7     3 C6   O3   N2
CONECT      O3     1 C7
CONECT      N2     3 C7   C8  HN21
CONECT      C8     4 N2   C9   C13  H81
CONECT      C9     4 C8   C10  C11  H91
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    3 C8   O4   N3
CONECT      O4     1 C13
CONECT      N3     3 C13  C14  C17
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 N3   C16  C18 H171
CONECT      C18    3 C17  O    OT
CONECT      O      1 C18
CONECT      OT     2 C18  HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN11    1 N1
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HO21    1 O2
CONECT     HN21    1 N2
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT      HXT    1 OT
END   
HET    074             58
HETSYN     074 CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONY
HETSYN   2 074 L)-L-ISOLEUCYL-L-PROLINE]
HETNAM     074 [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROL
HETNAM   2 074 INE
FORMUL      074    C18 H31 N3 O6

RESIDUE   075    101
CONECT      O4     1 C20
CONECT      C20    3 O4   N4   C17
CONECT      N4     3 C20  C31  HN4
CONECT      C31    4 N4   C32  C35  H31
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C38  H34
CONECT      C38    3 C34  C37  H38
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C32  C37  C39
CONECT      C39    4 C36  C35 H391 H392
CONECT      C35    4 C31  C39  O7   H35
CONECT      O7     2 C35  HO7
CONECT      C17    4 C20  C18  N3   H17
CONECT      C18    4 C17  C29  C30  S1
CONECT      C29    4 C18 H291 H292 H293
CONECT      C30    4 C18 H301 H302 H303
CONECT      S1     2 C18  C19
CONECT      C19    4 S1   N3  H191 H192
CONECT      N3     3 C17  C19  C16
CONECT      C16    3 N3   O3   C14
CONECT      O3     1 C16
CONECT      C14    4 C16  O1   C13  H14
CONECT      O1     2 C14  HO1
CONECT      C13    4 C14  C15  N2   H13
CONECT      C15    4 C13  C22 H151 H152
CONECT      C22    3 C15  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      N2     3 C13  C12  HN2
CONECT      C12    3 N2   O5   C21
CONECT      O5     1 C12
CONECT      C21    4 C12  C11  N1   H21
CONECT      C11    4 C21  S   H111 H112
CONECT      S      4 C11  O8   C28  O6
CONECT      O8     1 S
CONECT      C28    4 S   H281 H282 H283
CONECT      O6     1 S
CONECT      N1     3 C21  C10  HN1
CONECT      C10    3 N1   O2   C9
CONECT      O2     1 C10
CONECT      C9     4 C10  O    H91  H92
CONECT      O      2 C9   C5
CONECT      C5     3 O    C2   C6
CONECT      C2     3 C5   C1   C3
CONECT      C1     3 C2   C    H1
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   N    H4
CONECT      N      2 C4   C
CONECT      C      3 C1   N    H
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      HN4    1 N4
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H35    1 C35
CONECT      HO7    1 O7
CONECT      H17    1 C17
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H14    1 C14
CONECT      HO1    1 O1
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      HN2    1 N2
CONECT      H21    1 C21
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HN1    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H      1 C
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    075            101
HETNAM     075 (4R)-N-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-3-
HETNAM   2 075 [(2S,3S)-2-HYDROXY-3-{[(2R)-2-{[(ISOQUINOLIN-5-YLOXY)AC
HETNAM   3 075 ETYL]AMINO}-3-(METHYLSULFONYL)PROPANOYL]AMINO}-4-PHENYL
HETNAM   4 075 BUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE
FORMUL      075    C40 H45 N5 O9 S2

RESIDUE   084     66
CONECT      C50    4 C49 H501 H502 H503
CONECT      C49    4 C50  N48  C54  H49
CONECT      N48    3 C49  C40  H48
CONECT      C40    3 N48  N39  N41
CONECT      N39    2 C40  C38
CONECT      C38    3 N39  C37  H38
CONECT      C37    3 C38  C12  H37
CONECT      C12    3 C37  N41  C1
CONECT      N41    2 C40  C12
CONECT      C1     3 C12  C5   N2
CONECT      C5     3 C1   N4   C11
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C10  N2
CONECT      C10    4 C3   C13  C17  H10
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C10  C16 H171 H172
CONECT      N2     3 C1   C3   C6
CONECT      C6     4 N2   H61  H62  H63
CONECT      C11    3 C5   C28  C32
CONECT      C28    3 C11  C29  H28
CONECT      C29    3 C28  C30  C44
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C11  C31  H32
CONECT      C44    4 C29  F45  F46  F47
CONECT      F45    1 C44
CONECT      F46    1 C44
CONECT      F47    1 C44
CONECT      C54    3 C49  C60  C56
CONECT      C60    3 C54  C59  H60
CONECT      C59    3 C60  C58  H59
CONECT      C58    3 C59  C57  H58
CONECT      C57    3 C58  C56  H57
CONECT      C56    3 C54  C57  H56
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H49    1 C49
CONECT      H48    1 N48
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H60    1 C60
CONECT      H59    1 C59
CONECT      H58    1 C58
CONECT      H57    1 C57
CONECT      H56    1 C56
END   
HET    084             66
HETNAM     084 4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-
HETNAM   2 084 4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDIN
HETNAM   3 084 E
FORMUL      084    C28 H29 F3 N6

RESIDUE   090     42
CONECT      OAU    1 CAO
CONECT      CAO    3 OAU  CAP  NAN
CONECT      CAP    3 CAO  CAQ  CAV
CONECT      CAQ    3 CAP  NAR  HAQ
CONECT      NAR    2 CAQ  CAX
CONECT      CAX    3 NAR  CAW  HAX
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAP  CAW  HAV
CONECT      NAN    3 CAO  CAM  HAN
CONECT      CAM    3 NAN  NAL  NAG
CONECT      NAL    2 CAM  CAK
CONECT      CAK    3 NAL  CAJ  CAE
CONECT      CAJ    3 CAK  OAT  CAI
CONECT      OAT    2 CAJ  CAZ
CONECT      CAZ    4 OAT HAZ1 HAZ2 HAZ3
CONECT      CAE    3 CAK  CAF  CAD
CONECT      CAF    3 CAE  NAG  NAA
CONECT      NAG    3 CAM  CAF  CAH
CONECT      CAH    3 NAG  CAB  HAH
CONECT      CAB    3 CAH  NAA  HAB
CONECT      NAA    3 CAF  CAB  HAA
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAI  HAC
CONECT      CAI    3 CAJ  CAC  OAS
CONECT      OAS    2 CAI  CAY
CONECT      CAY    4 OAS HAY1 HAY2 HAY3
CONECT      HAQ    1 CAQ
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT      HAN    1 NAN
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
CONECT      HAH    1 CAH
CONECT      HAB    1 CAB
CONECT      HAA    1 NAA
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
END   
HET    090             42
HETSYN     090 N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-
HETSYN   2 090 YL)NICOTINAMIDE;PIK-90
HETNAM     090 N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5
HETNAM   2 090 -YL)NICOTINAMIDE
FORMUL      090    C18 H16 N5 O3 1+

RESIDUE   093     40
CONECT      OAM    1 SAN
CONECT      SAN    4 OAM  OAO  NAU  CAF
CONECT      OAO    1 SAN
CONECT      NAU    3 SAN  CAV  HAU
CONECT      CAV    4 NAU  CAW HAV1 HAV2
CONECT      CAW    4 CAV  OAX HAW1 HAW2
CONECT      OAX    2 CAW  HAX
CONECT      CAF    3 SAN  CAB  CAG
CONECT      CAB    3 CAF  CL   CAC
CONECT      CL     1 CAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAH  HAD
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAD  CAG  CAI
CONECT      CAI    3 CAH  CAJ  SAP
CONECT      CAJ    3 CAI  CAE  NAK
CONECT      CAE    4 CAJ HAE1 HAE2 HAE3
CONECT      NAK    3 CAJ  CAQ  HAK
CONECT      SAP    2 CAI  CAQ
CONECT      CAQ    3 NAK  SAP  NAR
CONECT      NAR    2 CAQ  CAS
CONECT      CAS    3 NAR  OAL  CAT
CONECT      OAL    1 CAS
CONECT      CAT    4 CAS HAT1 HAT2 HAT3
CONECT      HAU    1 NAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HAX    1 OAX
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HAK    1 NAK
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
END   
HET    093             40
HETSYN     093 PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]S
HETSYN   2 093 ULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACET
HETSYN   3 093 AMIDE
HETNAM     093 N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIA
HETNAM   2 093 ZOLE-2-YL)-ACETAMIDE
FORMUL      093    C14 H16 Cl1 N3 O4 S2

RESIDUE   094     52
CONECT      F1     1 C1
CONECT      C1     3 F1   C2   C24
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   S1   C23
CONECT      S1     2 C4   C5
CONECT      C5     3 S1   C6   N3
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N1   C11
CONECT      N1     3 C8   C9   C12
CONECT      C9     3 N1   O1   N2
CONECT      O1     1 C9
CONECT      N2     3 C9   C10  HN2
CONECT      C10    4 N2   C11 H101 H102
CONECT      C11    3 C8   C10  N3
CONECT      N3     2 C5   C11
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  CL1  C14
CONECT      CL1    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  CL2
CONECT      CL2    1 C17
CONECT      C18    3 C6   C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  N4  H201 H202
CONECT      N4     3 C20  C21  HN4
CONECT      C21    4 N4   C22 H211 H212
CONECT      C22    4 C18  C21 H221 H222
CONECT      C23    3 C4   F2   C24
CONECT      F2     1 C23
CONECT      C24    3 C1   C23  H24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN4    1 N4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
END   
HET    094             52
HETNAM     094 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]
HETNAM   2 094 -7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3
HETNAM   3 094 ,2-D]PYRIMIDIN-2(1H)-ONE
FORMUL      094    C24 H18 Cl2 F2 N4 O1 S1

RESIDUE   097     50
CONECT      N1     3 C4   C5   HN1
CONECT      C2     4 C1   H21  H22  H23
CONECT      O2     1 C10
CONECT      C4     3 N1   C14  O1
CONECT      O3     2 N3   HO3
CONECT      C5     4 N1   C6   C10  H5
CONECT      C6     4 C5   C8   C9   C7
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      C10    3 O2   C5   N2
CONECT      C11    4 N2  H111 H112 H113
CONECT      N3     3 O3   C12  HN3
CONECT      C12    3 N3   O4   C13
CONECT      O4     1 C12
CONECT      C13    3 C12  O5   C14
CONECT      O5     2 C13  HO5
CONECT      C14    3 C4   C13  C15
CONECT      C15    4 C14  C1  H151 H152
CONECT      C1     4 C2   C15  C3   H1
CONECT      C3     4 C1   H31  H32  H33
CONECT      O1     1 C4
CONECT      C7     4 C6   H71  H72  H73
CONECT      N2     3 C10  C11  HN2
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN3    1 N3
CONECT      HO5    1 O5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN2    1 N2
END   
HET    097             50
HETSYN     097 MARIMASTAT
HETNAM     097 N4-(2,2-DIMETHYL-1-METHYLCARBAMOYL-PROPYL)-2,N1-DIHYDRO
HETNAM   2 097 XY-3-ISOBUTYL-SUCCINAMIDE
FORMUL      097    C15 H27 N3 O5

RESIDUE   0CS     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      SG     3 CB   OD1  OD2
CONECT      OD1    1 SG
CONECT      OD2    2 SG   OD3
CONECT      OD3    2 OD2  HD3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD3    1 OD3
CONECT      HXT    1 OXT
END   
HET    0CS             17
HETNAM     0CS 3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE
FORMUL      0CS    C3 H7 N1 O5 S1

RESIDUE   100     28
CONECT      N1     3 N3   N2   HN1
CONECT      N3     2 N1   C3
CONECT      C3     3 N3   N4   C8
CONECT      N4     2 C3   N2
CONECT      N2     2 N1   N4
CONECT      C8     3 C3   C9   O1
CONECT      C9     3 C8   C11  H9
CONECT      O1     2 C8   HO1
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C10  CL1
CONECT      C10    3 C2   C4   H10
CONECT      C4     3 C10  C5   C7
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C12  C11
CONECT      C12    3 C7   N9   H12
CONECT      N9     3 C5   C12  HN9
CONECT      C11    3 C9   C7   O2
CONECT      O2     1 C11
CONECT      CL1    1 C2
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      HN9    1 N9
END   
HET    100             28
HETNAM     100 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-P
HETNAM   2 100 ROPENONE
FORMUL      100    C12 H8 Cl1 N5 O2

RESIDUE   101     36
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    101             36
HETNAM     101 2'-DEOXY-ADENOSINE 3'-MONOPHOSPHATE
FORMUL      101    C10 H14 N5 O6 P1

RESIDUE   102     48
CONECT      PG     4 S1G  O2G  O3G  O3B
CONECT      S1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    102             48
HETNAM     102 GAMMA-DEOXY-GAMMA-SULFO-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      102    C10 H16 N5 O13 P3 S1

RESIDUE   103     35
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    103             35
HETNAM     103 2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE
FORMUL      103    C10 H14 N5 O5 P1

RESIDUE   104     28
CONECT      N1     3 C2   H11  H12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    104             28
HETSYN     104 TRIENTINE
HETNAM     104 N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE
FORMUL      104    C6 H18 N4

RESIDUE   105     32
CONECT      B      3 O1   O2   C3
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      C3     4 B    N4   H31  H32
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   C12
CONECT      N11    2 O10  C12
CONECT      O10    2 N11  C8
CONECT      C8     3 C7   O10  C9
CONECT      C12    3 C7   N11  C13
CONECT      C9     4 C8   H91  H92  H93
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  CL1  C15
CONECT      CL1    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 N4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    105             32
HETSYN     105 CLOXACILLIN DERIVATIVE
HETNAM     105 N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE
HETNAM   2 105 ] BORONIC ACID
FORMUL      105    C12 H12 B1 Cl1 N2 O4

RESIDUE   106     32
CONECT      N1     2 C2   C8
CONECT      C2     3 N1   C3   O11
CONECT      C3     3 C2   C9   N12
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   BR4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O11    1 C2
CONECT      N12    2 C3   N17
CONECT      BR4    1 C5
CONECT      N17    2 N12  C19
CONECT      C19    3 N17  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  S27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      S27    4 C22  O28  O29  N30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      N30    3 S27 H301 H302
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    106             32
HETNAM     106 4-(5-BROMO-2-OXO-2H-INDOL-3-YLAZO)-BENZENESULFONAMIDE
FORMUL      106    C14 H9 Br1 N4 O3 S1

RESIDUE   107     46
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C13
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   C11
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   S10  H9
CONECT      S10    2 C9   C11
CONECT      C11    3 C7   S10  C12
CONECT      C12    3 C4   C11  C13
CONECT      C13    3 C2   C12  C14
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  S22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      S22    4 C19  O23  O24  N25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      N25    3 S22  C31  H25
CONECT      C27    3 C28  C32  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  H29
CONECT      N30    2 C29  C31
CONECT      C31    3 N25  N30  C32
CONECT      C32    3 C27  C31  H32
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 N25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H32    1 C32
END   
HET    107             46
HETNAM     107 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-
HETNAM   2 107 PYRIDIN-2-YL-BENZENESULFONAMIDE
FORMUL      107    C21 H15 N5 O3 S2

RESIDUE   108     32
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   N    H71  H72
CONECT      C8     3 C1   N1   N2
CONECT      O1     2 C4   HO1
CONECT      N1     3 C8  HN11 HN12
CONECT      N2     2 C8   HN2
CONECT      N      3 C7   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    108             32
HETNAM     108 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI
HETNAM   2 108 D
FORMUL      108    C11 H15 N3 O3

RESIDUE   109     32
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   N    H71  H72
CONECT      C8     3 C1   N1   N2
CONECT      O1     2 C3   HO1
CONECT      N1     3 C8  HN11 HN12
CONECT      N2     2 C8   HN2
CONECT      N      3 C7   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    109             32
HETNAM     109 2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI
HETNAM   2 109 D
FORMUL      109    C11 H15 N3 O3

RESIDUE   10A     71
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N1  H101 H102
CONECT      N1     4 C10  C11  C12  C13
CONECT      C11    4 N1  H111 H112 H113
CONECT      C12    4 N1  H121 H122 H123
CONECT      C13    4 N1   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    10A             71
HETNAM     10A DIDECYL-DIMETHYL-AMMONIUM
FORMUL      10A    C22 H48 N1 1+

RESIDUE   110     78
CONECT      N1     3 C1   C14  HN1
CONECT      C1     4 N1   C2   C3   H1
CONECT      O3     2 C10  C9
CONECT      C10    4 O3   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C9     3 O3   O2   C3
CONECT      O2     1 C9
CONECT      C14    3 N1   O4   C15
CONECT      O4     1 C14
CONECT      C17    3 C18  C16  H17
CONECT      C18    3 C17  N3   C19
CONECT      N3     3 C18  C15  C20
CONECT      C15    3 C14  N3   C16
CONECT      C16    3 C17  C15  H16
CONECT      C21    4 C20  N4  H211 H212
CONECT      C20    3 N3   C21  O5
CONECT      S1     4 O6   O7   C22  N4
CONECT      O6     1 S1
CONECT      O7     1 S1
CONECT      C24    3 C23  C29  H24
CONECT      C23    3 C24  C22  C26
CONECT      C22    4 S1   C23 H221 H222
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O5     1 C20
CONECT      C19    4 C18  N4  H191 H192
CONECT      N4     3 C21  S1   C19
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C2     4 C1   C4   C8   H2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N2   C7   H6
CONECT      N2     3 C6  HD21 HD22
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C2   C7   H81  H82
CONECT      C3     4 C1   C9   O1   H3
CONECT      O1     2 C3   HO1
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT     HD21    1 N2
CONECT     HD22    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      HO1    1 O1
END   
HET    110             78
HETSYN     110 BCH-10556
HETNAM     110 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETH
HETNAM   2 110 ANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6
HETNAM   3 110 -CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER
FORMUL      110    C28 H38 N4 O7 S1

RESIDUE   111     53
CONECT      O5     1 S2
CONECT      S2     4 O5   O4   C13  N2
CONECT      O4     1 S2
CONECT      C13    4 S2  H131 H132 H133
CONECT      N2     3 S2   C17  HN2
CONECT      C17    4 N2   C11  C9   H17
CONECT      C11    4 C17  N1  H111 H112
CONECT      C9     4 C17  C8   H91  H92
CONECT      C8     4 C9   C20  N1   H8
CONECT      C20    3 C8   OB   NA
CONECT      OB     1 C20
CONECT      NA     3 C20  OA   HNA
CONECT      OA     2 NA   HOA
CONECT      N1     3 C11  C8   S1
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O3     2 C4   C7
CONECT      C7     4 O3   C10  H71  H72
CONECT      C10    4 C7   C12 H101 H102
CONECT      C12    4 C10  C14 H121 H122
CONECT      C14    4 C12 H141 H142 H143
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN2    1 N2
CONECT      H17    1 C17
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT      HNA    1 NA
CONECT      HOA    1 OA
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    111             53
HETNAM     111 (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO
HETNAM   2 111 -(4S)-METHANESULFONYLAMINO-PYRROLIDINE
FORMUL      111    C16 H25 N3 O7 S2

RESIDUE   112     54
CONECT      NS     3 C2S HNS1 HNS2
CONECT      C2S    3 NS   O2S  C1S
CONECT      O2S    1 C2S
CONECT      C1S    4 C2S  S1G H1S1 H1S2
CONECT      PG     4 S1G  O2G  O3G  O3B
CONECT      S1G    2 C1S  PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    1 PG
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HNS1    1 NS
CONECT     HNS2    1 NS
CONECT     H1S1    1 C1S
CONECT     H1S2    1 C1S
xxCONECT     HOG2    1 O2G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    112             54
HETNAM     112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACE
HETNAM   2 112 TAMIDYL-DIESTER
FORMUL      112    C12 H19 N6 O13 P3 S1

RESIDUE   113     37
CONECT      C1     3 C2   C6   O17
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O8
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   O16
CONECT      O8     2 C3   C9
CONECT      C9     3 O8   C10  C12
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C4   C10  O31
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    4 C12  O14  C26  H13
CONECT      O14    2 C13  C15
CONECT      C15    4 C10  O14  O20  H15
CONECT      O16    2 C6   H16
CONECT      O17    2 C1   H17
CONECT      C18    3 C5   O19  O30
CONECT      O19    2 C18  H19
CONECT      O20    2 C15  C22
CONECT      C22    4 O20 H221 H222 H223
CONECT      C26    4 C13 H261 H262 H263
CONECT      O30    1 C18
CONECT      O31    1 C11
CONECT      H2     1 C2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 O16
CONECT      H17    1 O17
xxCONECT      H19    1 O19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    113             37
HETNAM     113 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H
HETNAM   2 113 ,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID
FORMUL      113    C15 H14 O8

RESIDUE   114     65
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1B
CONECT      O3     2 C3   HO3
CONECT      O5     2 C5   HO5
CONECT      O14    2 C14  C18
CONECT      O18    1 C18
CONECT      C1     3 O1A  O1B  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C13  H8
CONECT      C9     4 C8   C10  C9A  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 O14  C15  C13  H14
CONECT      C13    4 C8   C12  C14  H13
CONECT      C9A    4 C9  H9A1 H9A2 H9A3
CONECT      C18    3 O14  O18  C19
CONECT      C19    4 C18  C20  C22  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C19 H221 H222 H223
CONECT      H1B    1 O1B
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT     H9A3    1 C9A
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    114             65
HETSYN     114 MEVASTATIN
HETNAM     114 COMPACTIN
FORMUL      114    C23 H36 O6

RESIDUE   115     58
CONECT      C10    3 C15  C11  C8
CONECT      C15    3 C10  C14  N1
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C8     3 C10  C9   C81
CONECT      C9     3 C8   N1   C7
CONECT      N1     3 C15  C9   C91
CONECT      C83    3 C82  C84  H83
CONECT      C82    3 C83  C81  H82
CONECT      C81    3 C8   C82  C86
CONECT      C86    3 C81  C85  H86
CONECT      C85    3 C86  C84  H85
CONECT      C84    3 C83  C85  F1
CONECT      F1     1 C84
CONECT      O1B    2 C1   H1B
CONECT      O1A    1 C1
CONECT      O3     2 C3   HO3
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C9   C6   H71  H72
CONECT      C91    4 N1   C92  C93  H91
CONECT      C92    4 C91 H921 H922 H923
CONECT      C93    4 C91 H931 H932 H933
CONECT      O5     2 C5   HO5
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H83    1 C83
CONECT      H82    1 C82
CONECT      H86    1 C86
CONECT      H85    1 C85
CONECT      H1B    1 O1B
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT      HO5    1 O5
END   
HET    115             58
HETSYN     115 FLUVASTATIN
HETNAM     115 7-[3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOL-2-YL]-3,5-D
HETNAM   2 115 IHYDROXY-HEPTANOIC ACID
FORMUL      115    C24 H28 F1 N1 O4

RESIDUE   116     69
CONECT      C14    4 O13 H141 H142 H143
CONECT      O13    2 C14  C13
CONECT      C13    4 O13  C11 H131 H132
CONECT      C15    4 C17  C16  C12  H15
CONECT      C17    4 C15 H171 H172 H173
CONECT      C16    4 C15 H161 H162 H163
CONECT      C8     3 C10  C11  C81
CONECT      C10    3 C8   C9   C7
CONECT      C9     3 C10  N1   C91
CONECT      N1     2 C9   C12
CONECT      C12    3 C15  N1   C11
CONECT      C11    3 C13  C8   C12
CONECT      C83    3 C82  C84  H83
CONECT      C82    3 C83  C81  H82
CONECT      C81    3 C8   C82  C86
CONECT      C86    3 C81  C85  H86
CONECT      C85    3 C86  C84  H85
CONECT      C84    3 C83  C85  F1
CONECT      F1     1 C84
CONECT      O1B    1 C1
CONECT      O1A    2 C1   H1A
CONECT      O3     2 C3   HO3
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C10  C6   H71  H72
CONECT      C91    4 C9   C92  C93  H91
CONECT      C92    4 C91 H921 H922 H923
CONECT      C93    4 C91 H931 H932 H933
CONECT      O5     2 C5   HO5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H83    1 C83
CONECT      H82    1 C82
CONECT      H86    1 C86
CONECT      H85    1 C85
CONECT      H1A    1 O1A
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT      HO5    1 O5
END   
HET    116             69
HETSYN     116 CERIVASTATIN
HETNAM     116 7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL-
HETNAM   2 116 PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID
FORMUL      116    C26 H36 F1 N1 O5

RESIDUE   117     76
CONECT      C17    3 C12  C16  H17
CONECT      C12    3 C17  C13  C10
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C17  C15  H16
CONECT      C83    3 C82  C84  H83
CONECT      C82    3 C83  C81  H82
CONECT      C81    3 C82  C86  C8
CONECT      C86    3 C81  C85  H86
CONECT      C85    3 C86  C84  H85
CONECT      C84    3 C83  C85  F1
CONECT      F1     1 C84
CONECT      C8     3 C81  N1   C10
CONECT      C19    3 C20  C24  N2
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O1B    2 C1   H1B
CONECT      O1A    1 C1
CONECT      O3     2 C3   HO3
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N1   H71  H72
CONECT      N1     3 C8   C7   C9
CONECT      C10    3 C12  C8   C11
CONECT      C11    3 C10  C18  C9
CONECT      C18    3 C11  N2   O18
CONECT      N2     3 C19  C18  HN2
CONECT      O18    1 C18
CONECT      C9     3 N1   C11  C91
CONECT      C91    4 C9   C93  C92  H91
CONECT      C93    4 C91 H931 H932 H933
CONECT      C92    4 C91 H921 H922 H923
CONECT      O5     2 C5   HO5
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H83    1 C83
CONECT      H82    1 C82
CONECT      H86    1 C86
CONECT      H85    1 C85
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H1B    1 O1B
CONECT      HO3    1 O3
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      H91    1 C91
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT      HO5    1 O5
END   
HET    117             76
HETSYN     117 ATORVASTATIN
HETNAM     117 7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCAR
HETNAM   2 117 BAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID
FORMUL      117    C33 H35 F1 N2 O5

RESIDUE   118     45
CONECT      SB     4 C1A  C1C  C1D  C1B
CONECT      C1A    3 SB   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C1C    3 SB   C6C  C2C
CONECT      C6C    3 C1C  C5C  H6C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C4C    3 C5C  C3C  H4C
CONECT      C3C    3 C4C  C2C  H3C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C1D    3 SB   C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C3D  H4D
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C6B    3 C5B  C1B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  C3B  H4B
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 SB   C6B  C2B
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H6C    1 C6C
CONECT      H5C    1 C5C
CONECT      H4C    1 C4C
CONECT      H3C    1 C3C
CONECT      H2C    1 C2C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
END   
HET    118             45
HETNAM     118 TETRAPHENYLANTIMONIUM ION
FORMUL      118    C24 H20 Sb1 1+

RESIDUE   119     45
CONECT      P      4 C1A  C1C  C1D  C1B
CONECT      C1A    3 P    C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C1C    3 P    C6C  C2C
CONECT      C6C    3 C1C  C5C  H6C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C4C    3 C5C  C3C  H4C
CONECT      C3C    3 C4C  C2C  H3C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C1D    3 P    C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C3D  H4D
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C6B    3 C5B  C1B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  C3B  H4B
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 P    C6B  C2B
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H6C    1 C6C
CONECT      H5C    1 C5C
CONECT      H4C    1 C4C
CONECT      H3C    1 C3C
CONECT      H2C    1 C2C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
END   
HET    119             45
HETNAM     119 TETRAPHENYLPHOSPHONIUM ION
FORMUL      119    C24 H20 P1 1+

RESIDUE   11O     54
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    4 C10  C12  O21 H111
CONECT      C12    4 C11  C13  O22 H121
CONECT      C13    4 C12  C14  O22 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    1 C1
CONECT      O20    2 C1  H2O1
CONECT      O21    2 C11 H211
CONECT      O22    2 C12  C13
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H2O1    1 O20
CONECT     H211    1 O21
END   
HET    11O             54
HETNAM     11O (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID
FORMUL      11O    C18 H32 O4

RESIDUE   11R    135
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CX6
CONECT      CX6    4 OL5  CX5 HX61 HX62
CONECT      CX5    4 CX6  CX4 HX51 HX52
CONECT      CX4    4 CX5  CX3 HX41 HX42
CONECT      CX3    4 CX4  CX2 HX31 HX32
CONECT      CX2    4 CX3  CL6 HX21 HX22
CONECT      CL6    4 CX2  CL5 HL61 HL62
CONECT      CL5    4 CL6  CL4 HL51 HL52
CONECT      CL4    4 CL5  CL3 HL41 HL42
CONECT      CL3    4 CL4  CL2 HL31 HL32
CONECT      CL2    4 CL3  CL1 HL21 HL22
CONECT      CL1    4 CL2  CAL HL11 HL12
CONECT      CAL    3 CL1  CAK  CAM
CONECT      CAK    4 CAL  CAJ  CAB  HAK
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  NAD  HAE
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    4 NAA  CAM  HAN HAN1
CONECT      CAM    3 CAL  CAN  HAM
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HCK HCK1
CONECT      CCJ    4 CCK  CCI  HCJ HCJ1
CONECT      CCI    3 CCJ  CCH  HCI
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HCH
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HCE HCE1
CONECT      CCD    4 CCE  CCC  HCD HCD1
CONECT      CCC    4 CCD  CCB  HCC HCC1
CONECT      CCB    4 CCC  NCA  HCB HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HBK HBK1
CONECT      CBJ    4 CBK  CBI  HBJ HBJ1
CONECT      CBI    4 CBJ  CBH  HBI HBI1
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CBH    4 CBI  CBG  HBH HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HBE HBE1
CONECT      CBD    4 CBE  CBC  HBD HBD1
CONECT      CBC    4 CBD  CBB  HBC HBC1
CONECT      CBB    4 CBC  NBA  HBB HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HX61    1 CX6
CONECT     HX62    1 CX6
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
CONECT     HX41    1 CX4
CONECT     HX42    1 CX4
CONECT     HX31    1 CX3
CONECT     HX32    1 CX3
CONECT     HX21    1 CX2
CONECT     HX22    1 CX2
CONECT     HL61    1 CL6
CONECT     HL62    1 CL6
CONECT     HL51    1 CL5
CONECT     HL52    1 CL5
CONECT     HL41    1 CL4
CONECT     HL42    1 CL4
CONECT     HL31    1 CL3
CONECT     HL32    1 CL3
CONECT     HL21    1 CL2
CONECT     HL22    1 CL2
CONECT     HL11    1 CL1
CONECT     HL12    1 CL1
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAN    1 CAN
CONECT     HAN1    1 CAN
CONECT      HAM    1 CAM
CONECT      HCK    1 CCK
CONECT     HCK1    1 CCK
CONECT      HCJ    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HCI    1 CCI
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT      HCF    1 CCF
CONECT      HCE    1 CCE
CONECT     HCE1    1 CCE
CONECT      HCD    1 CCD
CONECT     HCD1    1 CCD
CONECT      HCC    1 CCC
CONECT     HCC1    1 CCC
CONECT      HCB    1 CCB
CONECT     HCB1    1 CCB
CONECT      HBK    1 CBK
CONECT     HBK1    1 CBK
CONECT      HBJ    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HBI    1 CBI
CONECT     HBI1    1 CBI
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HBE    1 CBE
CONECT     HBE1    1 CBE
CONECT      HBD    1 CBD
CONECT     HBD1    1 CBD
CONECT      HBC    1 CBC
CONECT     HBC1    1 CBC
CONECT      HBB    1 CBB
CONECT     HBB1    1 CBB
END   
HET    11R            135
HETSYN     11R BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-
HETSYN   2 11R {[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~
HETSYN   3 11R ,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
HETNAM     11R RUTHENIUM WIRE, 11 CARBON LINKER
FORMUL      11R    C51 H75 N7 O1 Ru1

RESIDUE   120     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  N5' HC4'
CONECT      N5'    3 C4'  C6' HN5'
CONECT      C6'    3 C1'  N5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HN5'    1 N5'
END   
HET    120             31
HETNAM     120 2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5-
HETNAM   2 120 CARBOXAMIDINE
FORMUL      120    C13 H12 N5 O1 1+

RESIDUE   121     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   N2'  C6'
CONECT      N2'    2 C1'  C3'
CONECT      C3'    3 N2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    121             31
HETNAM     121 2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAM
HETNAM   2 121 IDINE
FORMUL      121    C13 H12 N5 O1 1+

RESIDUE   122     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN4    1 N4
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    122             32
HETNAM     122 2-(2-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
FORMUL      122    C14 H13 N4 O1 1+

RESIDUE   123     36
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  CM3
CONECT      CM3    4 O3' H3'1 H3'2 H3'3
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H3'1    1 CM3
CONECT     H3'2    1 CM3
CONECT     H3'3    1 CM3
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    123             36
HETNAM     123 2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARB
HETNAM   2 123 OXAMIDINE
FORMUL      123    C15 H15 N4 O2 1+

RESIDUE   124     33
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      C9     3 C5   C8   HC9
CONECT      C8     3 N3   C9   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT      HC9    1 C9
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    124             33
HETNAM     124 2-(2-HYDROXY-PHENYL)-1H-INDOLE-5-CARBOXAMIDINE
FORMUL      124    C15 H14 N3 O1 1+

RESIDUE   125     43
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  FC' HB'1 HB'2
CONECT      FC'    1 CB'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
END   
HET    125             43
HETNAM     125 2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE
FORMUL      125    C12 H18 F1 N2 O9 P1

RESIDUE   126     61
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC'  CE' HD'1 HD'2
CONECT      CE'    4 CD'  OF' HE'1 HE'2
CONECT      OF'    2 CE'  CG'
CONECT      CG'    4 OF'  CH' HG'1 HG'2
CONECT      CH'    4 CG'  OI' HH'1 HH'2
CONECT      OI'    2 CH'  CK'
CONECT      CK'    4 OI' HK'1 HK'2 HK'3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HE'1    1 CE'
CONECT     HE'2    1 CE'
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
CONECT     HH'1    1 CH'
CONECT     HH'2    1 CH'
CONECT     HK'1    1 CK'
CONECT     HK'2    1 CK'
CONECT     HK'3    1 CK'
END   
HET    126             61
HETNAM     126 2'-O-METHYL-[TRI(OXYETHYL)]-5-METHYL-URIDINE-5'-MONOPHO
HETNAM   2 126 SPHATE
FORMUL      126    C17 H29 N2 O12 P1

RESIDUE   127     46
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  ND'
CONECT      ND'    3 OC' HD'1 HD'2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 ND'
CONECT     HD'2    1 ND'
END   
HET    127             46
HETNAM     127 2'-O-AMINOOXY-ETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE
FORMUL      127    C12 H20 N3 O10 P1

RESIDUE   128     63
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  C1F
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  C1F
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1F    4 O3'  O2'  C2F  C6F
CONECT      C2F    3 C1F  C3F  N2F
CONECT      C3F    3 C2F  C4F  H3F
CONECT      C4F    4 C3F  C5F  N4F  H4F
CONECT      C5F    3 C4F  C6F  H5F
CONECT      C6F    3 C1F  C5F  N6F
CONECT      N2F    3 C2F  O2F  O3F
CONECT      N4F    3 C4F  O4F  O5F
CONECT      N6F    3 C6F  O6F  O7F
CONECT      O2F    1 N2F
CONECT      O3F    1 N2F
CONECT      O4F    1 N4F
CONECT      O5F    1 N4F
CONECT      O6F    1 N6F
CONECT      O7F    1 N6F
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H3F    1 C3F
CONECT      H4F    1 C4F
CONECT      H5F    1 C5F
END   
HET    128             63
HETNAM     128 SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADE
HETNAM   2 128 NINE-TRIPHOSPHATE
FORMUL      128    C16 H17 N8 O19 P3

RESIDUE   129     18
CONECT      P      4 O1P  O2P  O3P  C4
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C4     4 P    C3   H41  H42
CONECT      C3     4 C4   N2   H31  H32
CONECT      N2     3 C3   C1   O2
CONECT      C1     3 N2   O1   H1
CONECT      O1     1 C1
CONECT      O2     2 N2   HO2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
CONECT      HO2    1 O2
END   
HET    129             18
HETNAM     129 [2(FORMYL-HYDROXY-AMINO)-ETHYL]-PHOSPHONIC ACID
FORMUL      129    C3 H8 N1 O5 P1

RESIDUE   12A     58
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CC   HN6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   S2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      S2     2 C2   C2M
CONECT      C2M    4 S2  H2M1 H2M2 H2M3
CONECT      CC     3 N6   OO   N
CONECT      OO     1 CC
CONECT      N      3 CC   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
END   
HET    12A             58
HETNAM     12A 2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE-5'
HETNAM   2 12A -MONOPHOSPHATE
FORMUL      12A    C16 H23 N6 O11 P1 S1

RESIDUE   12B     20
CONECT      CAA    3 CAB  CAD  CAC
CONECT      CAB    3 CAA  CAF  NAE
CONECT      CAF    3 CAB  CAK  HAF
CONECT      CAK    3 CAF  CAJ  HAK
CONECT      CAJ    3 CAK  CAD  HAJ
CONECT      CAD    3 CAA  CAJ  CAI
CONECT      CAI    3 CAD  CAM  HAI
CONECT      CAM    3 CAI  CAH  HAM
CONECT      CAH    3 CAM  CAC  HAH
CONECT      CAC    3 CAA  CAH  CAG
CONECT      CAG    3 CAC  OAL  NAE
CONECT      OAL    1 CAG
CONECT      NAE    3 CAB  CAG  HAE
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
CONECT      HAE    1 NAE
END   
HET    12B             20
HETNAM     12B BENZO[CD]INDOL-2(1H)-ONE
FORMUL      12B    C11 H7 N1 O1

RESIDUE   12C     52
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   CL   C4
CONECT      CL     1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N1
CONECT      N1     3 C6   C7   HN1
CONECT      C7     3 N1   O1   C8
CONECT      O1     1 C7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   N3   N4
CONECT      C10    3 C1   C8   N2
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C18  C23  H11
CONECT      N3     3 C9   C12  HN3
CONECT      C12    3 N3   C13  C14
CONECT      C13    3 C12  N4   C17
CONECT      N4     2 C9   C13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  H17
CONECT      C18    4 C11  N5  H181 H182
CONECT      N5     3 C18  C19  C21
CONECT      C19    4 N5   C20 H191 H192
CONECT      C20    4 C19  C23 H201 H202
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C11  C20  C22  H23
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      HN3    1 N3
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
END   
HET    12C             52
HETNAM     12C 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMI
HETNAM   2 12C DAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE
FORMUL      12C    C23 H22 Cl1 N5 O1

RESIDUE   12H     39
CONECT      C1     4 C2   O13  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O14  O15
CONECT      O13    2 C1   H13
CONECT      O14    1 C12
CONECT      O15    2 C12  H15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 O13
xxCONECT      H15    1 O15
END   
HET    12H             39
HETNAM     12H 12-HYDROXYDODECANOIC ACID
FORMUL      12H    C12 H24 O3

RESIDUE   12M     22
CONECT      CAH    4 CAD HAH1 HAH2 HAH3
CONECT      CAD    4 CAH  CAA HAD1 HAD2
CONECT      CAA    3 CAD  CAC  CAB
CONECT      CAC    3 CAA  CAG  HAC
CONECT      CAG    3 CAC  CAI  HAG
CONECT      CAI    3 CAG  CAE  HAI
CONECT      CAE    3 CAI  CAB  HAE
CONECT      CAB    3 CAA  CAE  CAF
CONECT      CAF    4 CAB  OAJ HAF1 HAF2
CONECT      OAJ    2 CAF  HAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HAJ    1 OAJ
END   
HET    12M             22
HETNAM     12M (2-ETHYLPHENYL)METHANOL
FORMUL      12M    C9 H12 O1

RESIDUE   12P     87
CONECT      O37    2 C36  H37
CONECT      C36    4 O37  C35 H361 H362
CONECT      C35    4 C36  O34 H351 H352
CONECT      O34    2 C35  C33
CONECT      C33    4 O34  C32 H331 H332
CONECT      C32    4 C33  O31 H321 H322
CONECT      O31    2 C32  C30
CONECT      C30    4 O31  C29 H301 H302
CONECT      C29    4 C30  O28 H291 H292
CONECT      O28    2 C29  C27
CONECT      C27    4 O28  C26 H271 H272
CONECT      C26    4 C27  O25 H261 H262
CONECT      O25    2 C26  C24
CONECT      C24    4 O25  C23 H241 H242
CONECT      C23    4 C24  O22 H231 H232
CONECT      O22    2 C23  C21
CONECT      C21    4 O22  C20 H211 H212
CONECT      C20    4 C21  O19 H201 H202
CONECT      O19    2 C20  C18
CONECT      C18    4 O19  C17 H181 H182
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C15
CONECT      C15    4 O16  C14 H151 H152
CONECT      C14    4 C15  O13 H141 H142
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C11 H121 H122
CONECT      C11    4 C12  O10 H111 H112
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C8   H91  H92
CONECT      C8     4 C9   O7   H81  H82
CONECT      O7     2 C8   C6
CONECT      C6     4 O7   C5   H61  H62
CONECT      C5     4 C6   O4   H51  H52
CONECT      O4     2 C5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   HO1
CONECT      H37    1 O37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
END   
HET    12P             87
HETSYN     12P POLYETHYLENE GLYCOL PEG400
HETNAM     12P DODECAETHYLENE GLYCOL
FORMUL      12P    C24 H50 O13

RESIDUE   12Q     21
CONECT      CAH    4 NAC HAH1 HAH2 HAH3
CONECT      NAC    3 CAH  CAA  CAG
CONECT      CAA    3 NAC  CAD  CAB
CONECT      CAD    3 CAA  CAI  HAD
CONECT      CAI    3 CAD  CAK  HAI
CONECT      CAK    3 CAI  CAF  HAK
CONECT      CAF    3 CAK  CAB  HAF
CONECT      CAB    3 CAA  CAF  CAE
CONECT      CAE    3 CAB  CAJ  HAE
CONECT      CAJ    3 CAE  CAG  HAJ
CONECT      CAG    3 NAC  CAJ  OAL
CONECT      OAL    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT      HAD    1 CAD
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
END   
HET    12Q             21
HETSYN     12Q 1-METHYL-2-QUINOLONE
HETNAM     12Q 1-METHYLQUINOLIN-2(1H)-ONE
FORMUL      12Q    C10 H9 N1 O1

RESIDUE   130     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC'2
CONECT      C3'    3 C2'  C4' HC'3
CONECT      C4'    3 C3'  C5' HC'4
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2'
CONECT      C3B    3 C2B  C4B  H3'
CONECT      C4B    3 C3B  C5B  H4'
CONECT      C5B    3 C4B  C6B  H5'
CONECT      C6B    3 C1B  C5B  H6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT     HC'2    1 C2'
CONECT     HC'3    1 C3'
CONECT     HC'4    1 C4'
CONECT      HO6    1 O6'
CONECT      H2'    1 C2B
CONECT      H3'    1 C3B
CONECT      H4'    1 C4B
CONECT      H5'    1 C5B
CONECT      H6'    1 C6B
END   
HET    130             41
HETNAM     130 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDIN
HETNAM   2 130 E
FORMUL      130    C20 H16 N4 O1

RESIDUE   132     43
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      C9     3 C5   C8   HC9
CONECT      C8     3 N3   C9   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC'2
CONECT      C3'    3 C2'  C4' HC'3
CONECT      C4'    3 C3'  C5' HC'4
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2'
CONECT      C3B    3 C2B  C4B  H3'
CONECT      C4B    3 C3B  C5B  H4'
CONECT      C5B    3 C4B  C6B  H5'
CONECT      C6B    3 C1B  C5B  H6'
CONECT      CL2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT      HC9    1 C9
CONECT     HC'2    1 C2'
CONECT     HC'3    1 C3'
CONECT     HC'4    1 C4'
CONECT      HO6    1 O6'
CONECT      H2'    1 C2B
CONECT      H3'    1 C3B
CONECT      H4'    1 C4B
CONECT      H5'    1 C5B
CONECT      H6'    1 C6B
END   
HET    132             43
HETNAM     132 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOX
HETNAM   2 132 AMIDINE
FORMUL      132    C21 H17 Cl1 N3 O1 1+

RESIDUE   133     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC'2
CONECT      C3'    3 C2'  C4' HC'3
CONECT      C4'    3 C3'  C5' HC'4
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6' HO'6
CONECT      O5'    2 C5'  C10
CONECT      C10    4 O5'  C20 H101 H102
CONECT      C20    4 C10  C30  C40  H20
CONECT      C30    4 C20 H301 H302 H303
CONECT      C40    4 C20 H401 H402 H403
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT     HC'2    1 C2'
CONECT     HC'3    1 C3'
CONECT     HC'4    1 C4'
CONECT     HO'6    1 O6'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H20    1 C20
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    133             44
HETNAM     133 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDA
HETNAM   2 133 ZOLE-5-CARBOXAMIDINE
FORMUL      133    C18 H19 F1 N4 O2

RESIDUE   134     52
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8   HN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC'2
CONECT      C3'    3 C2'  C4' HC'3
CONECT      C4'    3 C3'  C5' HC'4
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6' HO'6
CONECT      O5'    2 C5'  C6B
CONECT      C1B    4 C2B  C6B  CM   H1'
CONECT      C2B    4 C1B  C3B H2'1 H2'2
CONECT      C3B    4 C2B  C4B H3'1 H3'2
CONECT      C4B    4 C3B  C5B H4'1 H4'2
CONECT      C5B    4 C4B  C6B H5'1 H5'2
CONECT      C6B    4 O5'  C1B  C5B  H6'
CONECT      CM     4 C1B  HM1  HM2  HM3
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 CN4
CONECT     HC'2    1 C2'
CONECT     HC'3    1 C3'
CONECT     HC'4    1 C4'
CONECT     HO'6    1 O6'
CONECT      H1'    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT     H3'1    1 C3B
CONECT     H3'2    1 C3B
CONECT     H4'1    1 C4B
CONECT     H4'2    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H6'    1 C6B
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    134             52
HETNAM     134 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL
HETNAM   2 134 ]-1H-INDOLE-5-CARBOXAMIDINE
FORMUL      134    C22 H24 F1 N3 O2

RESIDUE   135     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      C8     3 N3   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  O14
CONECT      O14    2 C14  H14
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O14
END   
HET    135             32
HETNAM     135 N-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE
FORMUL      135    C14 H13 N3 O2

RESIDUE   136     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      C8     3 N3   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C21  C12
CONECT      C21    4 C11 H211 H212 H213
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  I13  C14
CONECT      I13    1 C13
CONECT      C14    3 C9   C13  O14
CONECT      O14    2 C14  H14
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H12    1 C12
CONECT      H14    1 O14
END   
HET    136             35
HETNAM     136 N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-M
HETNAM   2 136 ETHYL-BENZAMIDE
FORMUL      136    C15 H13 Cl1 I1 N3 O2

RESIDUE   137     41
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' HO'4
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 C2'  NH  H1'1 H1'2
CONECT      NH     3 C1'  C2   HNH
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 NH   C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O71  O72
CONECT      O71    2 C7   HO7
CONECT      O72    1 C7
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HO'4    1 O4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      HNH    1 NH
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O71
END   
HET    137             41
HETNAM     137 1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHAT
HETNAM   2 137 E
FORMUL      137    C12 H18 N1 O9 P1

RESIDUE   138     89
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HA21 HA22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     2 C4   HO4
CONECT      C4A    3 C4   C8A  C5
CONECT      C8A    3 N1   C4A  C8
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C9   C5
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   OA2  CA1  C14
CONECT      OA2    2 C10  HA2
CONECT      CA1    4 C10  N18 HA11 HA12
CONECT      C5     3 C4A  C6   H5
CONECT      C13    3 C12  C14  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C17  C16
CONECT      C17    3 C11  O17  N
CONECT      O17    1 C17
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C10  C13  C15
CONECT      N      3 C17  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OT
CONECT      O      2 C    HO
CONECT      OT     1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    1 CD
CONECT      OE1    2 CD   HE1
CONECT      C24    4 O24  C23  C25  H24
CONECT      O24    2 C24  HO5
CONECT      C23    4 C24  O23  C22  H23
CONECT      O23    2 C23  HO3
CONECT      C22    4 C23  O26  N21  H22
CONECT      O26    2 C22  C25
CONECT      C25    4 C24  O26  C27  H25
CONECT      C27    4 C25  O28 H271 H272
CONECT      O28    2 C27  P29
CONECT      N21    3 C22  C20  H21
CONECT      C20    3 N21  O20  C19
CONECT      O20    1 C20
CONECT      C19    4 C20  N18 H191 H192
CONECT      N18    3 CA1  C19  H18
CONECT      P29    4 O28  O30  O31  O32
CONECT      O30    2 P29  HO0
CONECT      O31    2 P29  HO1
CONECT      O32    1 P29
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      HO4    1 O4
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HA2    1 OA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 OE1
CONECT      H24    1 C24
CONECT      HO5    1 O24
CONECT      H23    1 C23
CONECT      HO3    1 O23
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H21    1 N21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 N18
xxCONECT      HO0    1 O30
xxCONECT      HO1    1 O31
END   
HET    138             89
HETNAM     138 N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLU
HETNAM   2 138 TAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUIN
HETNAM   3 138 AZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE
FORMUL      138    C30 H37 N6 O15 P1

RESIDUE   139     67
CONECT      PA     4 O1A  O2A  O5D  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5D    2 PA   C5D
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PA   PB
CONECT      N9A    3 C4A  C8A  C1D
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      C5D    4 O5D  C4D HA51 HA52
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 N9A  O4D  C2D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D  HD2
CONECT      C3D    4 C4D  C2D  O3D  H3D
CONECT      O3D    2 C3D  HD3
CONECT      O5B    2 C5B  HB5
CONECT      C5B    4 O5B  C4B HU51 HU52
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N1U  H1B
CONECT      C2B    4 C1B  C3B HU21 HU22
CONECT      C3B    4 C4B  C2B  O3B  H3B
CONECT      O3B    2 PB   C3B
CONECT      N1U    3 C1B  C6U  C2U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    3 C2U  C4U HN3U
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5U    3 C6U  C4U  H5U
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
CONECT     HA51    1 C5D
CONECT     HA52    1 C5D
CONECT      H4D    1 C4D
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      HD2    1 O2D
CONECT      H3D    1 C3D
CONECT      HD3    1 O3D
CONECT      HB5    1 O5B
CONECT     HU51    1 C5B
CONECT     HU52    1 C5B
CONECT      H4B    1 C4B
CONECT      H1B    1 C1B
CONECT     HU21    1 C2B
CONECT     HU22    1 C2B
CONECT      H3B    1 C3B
CONECT      H6U    1 C6U
CONECT     HN3U    1 N3U
CONECT      H5U    1 C5U
END   
HET    139             67
HETNAM     139 ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER WITH
HETNAM   2 139  2'-DEOXYURIDINE
FORMUL      139    C19 H25 N7 O14 P2

RESIDUE   13A     33
CONECT      O21    1 S16
CONECT      S16    4 O21  O20  N17  N15
CONECT      O20    1 S16
CONECT      N17    3 S16  C18  H17
CONECT      C18    3 N17  O19  C13
CONECT      O19    1 C18
CONECT      C13    3 C18  N12  C14
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  N10  H11
CONECT      N15    3 S16  C14  H15
CONECT      C14    3 C13  N15  N10
CONECT      N10    3 C11  C14  C5
CONECT      C5     4 N10  O1   C4   H5
CONECT      O1     2 C5   C2
CONECT      C4     4 C5   O7   C3   H4
CONECT      O7     2 C4   HO7
CONECT      C3     4 C4   O6   C2   H3
CONECT      O6     2 C3   HO6
CONECT      C2     4 O1   C3   C8   H2
CONECT      C8     4 C2   O9   H81  H82
CONECT      O9     2 C8   HO9
CONECT      H17    1 N17
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
END   
HET    13A             33
HETNAM     13A 7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)-
HETNAM   2 13A 2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6
HETNAM   3 13A ]THIADIAZIN-4S-ONE
FORMUL      13A    C9 H12 N4 O7 S1

RESIDUE   13D     15
CONECT      CA     4 CB   NAA HAC1 HAC2
CONECT      CB     4 CA   CC  HBC1 HBC2
CONECT      CC     4 CB   ND  HCC1 HCC2
CONECT      ND     3 CC  HDN1 HDN2
CONECT      NAA    3 CA  HAA1 HAA2
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HDN1    1 ND
CONECT     HDN2    1 ND
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    13D             15
HETNAM     13D 1,3-DIAMINOPROPANE
FORMUL      13D    C3 H10 N2

RESIDUE   13P     17
CONECT      P      4 O1P  O2P  O3P  O1
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O1     2 P    C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    13P             17
HETNAM     13P 1,3-DIHYDROXYACETONEPHOSPHATE
FORMUL      13P    C3 H7 O6 P1

RESIDUE   13R     54
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    4 C12  C14  O21 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    1 C1
CONECT      O20    2 C1  H201
CONECT      O21    2 C13  O22
CONECT      O22    2 O21 H221
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 O20
CONECT     H221    1 O22
END   
HET    13R             54
HETNAM     13R 13(R)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID
FORMUL      13R    C18 H32 O4

RESIDUE   13S     54
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    4 C12  C14  O21 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    1 C1
CONECT      O20    2 C1  H201
CONECT      O21    2 C13  O22
CONECT      O22    2 O21 H221
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 O20
CONECT     H221    1 O22
END   
HET    13S             54
HETNAM     13S 13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID
FORMUL      13S    C18 H32 O4

RESIDUE   13T     92
CONECT      O1     2 C1   C29
CONECT      O2     1 C1
CONECT      O3     2 C2   HO3
CONECT      O4     2 C3   C32
CONECT      O5     1 C5
CONECT      O6     2 C7   HO6
CONECT      O7     1 C11
CONECT      O9     1 C15
CONECT      O10    2 C17 HO10
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 O3   C1   C3   H2
CONECT      C3     4 O4   C2   C4   H3
CONECT      C4     4 C3   C5   C24  H4
CONECT      C5     3 O5   C4   C6
CONECT      C6     4 C5   C7   C25  H6
CONECT      C7     4 O6   C6   C8   H7
CONECT      C8     3 C7   C9   C26
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11  C27  H10
CONECT      C11    3 O7   C10  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C28  H14
CONECT      C15    3 O9   C14  C16
CONECT      C16    4 C15  C17  C29  H16
CONECT      C17    4 O10  C16  C18  H17
CONECT      C18    4 C17  C19  C30  O11
CONECT      C19    4 C18  C20  O11  H19
CONECT      C20    4 C19  C21  C31  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C4  H241 H242 H243
CONECT      C25    4 C6  H251 H252 H253
CONECT      C26    4 C8  H261 H262 H263
CONECT      C27    4 C10 H271 H272 H273
CONECT      C28    4 C14 H281 H282 H283
CONECT      C29    4 O1   C16 H291 H292
CONECT      C30    4 C18 H301 H302 H303
CONECT      C31    4 C20 H311 H312 H313
CONECT      C32    4 O4  H321 H322 H323
CONECT      O11    2 C18  C19
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT     HO10    1 O10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    13T             92
HETNAM     13T 13-DEOXYTEDANOLIDE
FORMUL      13T    C32 H50 O10

RESIDUE   140     57
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   N    H21  H22
CONECT      N      3 C2   C3   HN
CONECT      C3     3 N    O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN     1 N
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    140             57
HETSYN     140 N-HEXADECANOYLGLYCINE
HETNAM     140 N-PALMITOYLGLYCINE
FORMUL      140    C18 H35 N1 O3

RESIDUE   141     13
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   C7   C4
CONECT      C7     3 C5   N8   H7
CONECT      N8     2 C7   N9
CONECT      N9     2 N8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      O2     1 C2
CONECT      C2     3 N3   O2   N1
CONECT      N1     3 C6   C2   H1
CONECT      H7     1 C7
CONECT      H1     1 N1
END   
HET    141             13
HETNAM     141 PYRAZOLO[3,4-D]PYRIMIDINE-4,6-DIONE
FORMUL      141    C5 H2 N4 O2

RESIDUE   142     30
CONECT      NN     3 N    CA   HNN
CONECT      N      3 NN   HN1  HN2
CONECT      CA     4 NN   CB   CB1  C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CB1    4 CA  HB11 HB12 HB13
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   OE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OE1    2 CE1  HE1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HOX
CONECT      HNN    1 NN
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HE1    1 OE1
CONECT      HOX    1 OXT
END   
HET    142             30
HETSYN     142 KINSON, 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL-P
HETSYN   2 142 ROPIONIC ACID
HETNAM     142 CARBIDOPA
FORMUL      142    C10 H14 N2 O4

RESIDUE   143     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CI     4 NI   CJ   CF   HI
CONECT      NI     3 CI   HI1  HI2
CONECT      CJ     3 CI   OJ1  OJ2
CONECT      OJ1    2 CJ   HJ1
CONECT      OJ2    1 CJ
CONECT      CF     3 CI   OF   CE
CONECT      OF     2 CF   NX
CONECT      NX     3 OF   CD   HX
CONECT      CD     4 SG   NX   CE   HD
CONECT      CE     3 CF   CD   HE
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HI     1 CI
CONECT      HI1    1 NI
CONECT      HI2    1 NI
CONECT      HJ1    1 OJ1
CONECT      HX     1 NX
CONECT      HD     1 CD
CONECT      HE     1 CE
CONECT      HXT    1 OXT
END   
HET    143             30
HETSYN     143 2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZO
HETSYN   2 143 L-3-YLSULFANYL]-PROPIONIC ACID
HETNAM     143 S-2,3-DIHYDRO-5-GLYCIN-2-YL-ISOXAZOL-3-YL-CYSTEINE
FORMUL      143    C8 H13 N3 O5 S1

RESIDUE   144     20
CONECT      C1     4 N    H11  H12  H13
CONECT      N      4 C1   C2   C3   C4
CONECT      C2     4 N    O2   H21  H22
CONECT      O2     2 C2   HO2
CONECT      C3     4 N    O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      C4     4 N    O4   H41  H42
CONECT      O4     2 C4   HO4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
END   
HET    144             20
HETNAM     144 TRIS-HYDROXYMETHYL-METHYL-AMMONIUM
FORMUL      144    C4 H12 N1 O3 1+

RESIDUE   145     36
CONECT      C1     4 C2   O5   O1'  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      O1'    2 C1   C1'
CONECT      C1'    3 O1'  C2'  C6'
CONECT      C2'    3 C1'  C3'  N1'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N1'    3 C2'  O2'  O3'
CONECT      O2'    1 N1'
CONECT      O3'    1 N1'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    145             36
HETNAM     145 1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE
FORMUL      145    C12 H15 N1 O8

RESIDUE   146    106
CONECT      C1     3 N2   N7   O1
CONECT      C2     4 C20  N2  H21A  H22
CONECT      C3     4 C4   C31  N2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C61  N7   H6
CONECT      C7     4 C70  N7  H71A  H72
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C22  N26  O26
CONECT      C27    3 N26  N3   N27
CONECT      C9     3 C11  C29  H9
CONECT      C11    3 C9   C13  H11
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C28  H14
CONECT      C28    3 C14  C29  N27
CONECT      C29    3 C9   C28  N3
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C75
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  C73  C76
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C70  C74  H75
CONECT      C76    3 C72  N76  O76
CONECT      C77    3 N76  N1   N77
CONECT      C15    3 C8   C79  H15
CONECT      C8     3 C15  C10  H8
CONECT      C10    3 C8   C12  H10
CONECT      C12    3 C10  C78  H12
CONECT      C78    3 C12  C79  N77
CONECT      C79    3 C15  C78  N1
CONECT      N2     3 C1   C2   C3
CONECT      N7     3 C1   C6   C7
CONECT      N26    3 C26  C27  HN6
CONECT      N3     3 C27  C29  HN3
CONECT      N27    2 C27  C28
CONECT      N76    3 C76  C77  HN7
CONECT      N1     2 C77  C79
CONECT      N77    3 C77  C78 HN77
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O26    1 C26
CONECT      O76    1 C76
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN6    1 N26
CONECT      HN3    1 N3
CONECT      HN7    1 N76
CONECT     HN77    1 N77
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    146            106
HETSYN     146 SD146
HETNAM     146 [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,
HETNAM   2 146 6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN
HETNAM   3 146 E-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-Y
HETNAM   4 146 LBENZAMIDE]
FORMUL      146    C49 H44 N8 O5

RESIDUE   147     36
CONECT      C1     4 C2   O5   O1'  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      O1'    2 C1   C1'
CONECT      C1'    3 O1'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N1'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N1'    3 C4'  O2'  O3'
CONECT      O2'    1 N1'
CONECT      O3'    1 N1'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    147             36
HETNAM     147 1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE
FORMUL      147    C12 H15 N1 O8

RESIDUE   148     33
CONECT      O1     2 C2   HO1
CONECT      O2     2 C3   HO2
CONECT      O3     2 C4   HO3
CONECT      O4     2 C6   HO4
CONECT      O5     2 C8   HO5
CONECT      N1     3 C1   C5   C7
CONECT      C1     4 N1   C2   C3   C4
CONECT      C2     4 O1   C1   H21  H22
CONECT      C3     4 O2   C1   H31  H32
CONECT      C4     4 O3   C1   H41  H42
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 O4   C5   H61  H62
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 O5   C7   H81  H82
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    148             33
HETNAM     148 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE
HETNAM   2 148 -1,3-DIOL
FORMUL      148    C8 H19 N1 O5

RESIDUE   149     22
CONECT      C1     3 C2   O1   O5
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    149             22
HETNAM     149 D-GALCTOPYRANOSYL-1-ON
FORMUL      149    C6 H10 O6

RESIDUE   14A     54
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   N4
CONECT      N3     3 C2  HN31 HN32
CONECT      N4     3 C2   O5   HN4
CONECT      O5     2 N4   C6
CONECT      C6     4 O5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   O9   H81  H82
CONECT      O9     2 C8   C10
CONECT      C10    3 O9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13 CL16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C10  C14  H15
CONECT     CL16    1 C12
CONECT      C17    3 C14  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C23
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21 H221 H222
CONECT      C23    4 N19  C24  C27  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C23  C26 H271 H272
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    14A             54
HETNAM     14A N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPEN
HETNAM   2 14A TYLBENZAMIDE
FORMUL      14A    C19 H27 Cl1 N4 O3

RESIDUE   14W     28
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   N8   H71  H72
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   C10  N11
CONECT      C10    4 C9  H101 H102 H103
CONECT      N11    2 C9   H11
CONECT      C12    4 C3   N13 H121 H122
CONECT      N13    3 C12 H131 H132
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    14W             28
HETNAM     14W N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE
FORMUL      14W    C10 H15 N3

RESIDUE   150     22
CONECT      N1     3 C1  HN11 HN12
CONECT      N2     3 C2  HN21 HN22
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 N2   C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C5   H81  H82  H83
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    150             22
HETNAM     150 4,5-DIMETHYL-1,2-PHENYLENEDIAMINE
FORMUL      150    C8 H12 N2

RESIDUE   151     60
CONECT      O3     1 C2
CONECT      C2     3 O3   N1   C4
CONECT      N1     3 C2   C26  C8
CONECT      C26    4 N1   C28 H261 H262
CONECT      C28    4 C26  C29 H281 H282
CONECT      C29    4 C28  N2   C8   H29
CONECT      N2     3 C29  S1   H2
CONECT      S1     4 N2   C3   O1   O2
CONECT      C3     4 S1  H3C1 H3C2 H3C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C8     4 N1   C29  C7   H8
CONECT      C7     4 C8   C27  C30  H7
CONECT      C27    4 C7   C1   C17  H27
CONECT      C1     4 C27 H1C1 H1C2 H1C3
CONECT      C17    4 C27 H171 H172 H173
CONECT      C30    3 C7   O5   O51
CONECT      O5     1 C30
CONECT      C4     3 C2   N3   C6
CONECT      N3     2 C4   C5
CONECT      C5     3 N3   O4   C9
CONECT      O4     2 C5   C6
CONECT      C6     3 C4   O4   H6
CONECT      C9     4 C5   N4  H9C1 H9C2
CONECT      N4     3 C9   C11  C12
CONECT      C11    4 N4   C13 H111 H112
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C13  C12 H141 H142
CONECT      C12    4 N4   C14 H121 H122
CONECT      O51    2 C30  HO'
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H2     1 N2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H27    1 C27
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT      HO'    1 O51
END   
HET    151             60
HETNAM     151 (2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[
HETNAM   2 151 2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRR
HETNAM   3 151 OLIDIN-2-YL)BUTANOIC ACID
FORMUL      151    C19 H30 N4 O6 S1

RESIDUE   152     27
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1B
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     4 C4   C5A  C5B  C5C
CONECT      C5A    4 N5  H5A1 H5A2 H5A3
CONECT      C5B    4 N5  H5B1 H5B2 H5B3
CONECT      C5C    4 N5  H5C1 H5C2 H5C3
CONECT      H1B    1 O1B
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5B3    1 C5B
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H5C3    1 C5C
END   
HET    152             27
HETSYN     152 (3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM
HETNAM     152 CARNITINE
FORMUL      152    C7 H16 N1 O3 1+

RESIDUE   153     51
CONECT      N1     3 C2   C6   C23
CONECT      C2     4 N1   C3   C16  H2
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      C6     3 N1   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12 CL14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12 CL15
CONECT     CL14    1 C11
CONECT     CL15    1 C13
CONECT      C16    4 C2   C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N1   C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    3 C24  C28  H29
CONECT      C30    4 C28  F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      H2     1 C2
CONECT      HO5    1 O5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
END   
HET    153             51
HETNAM     153 (2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZY
HETNAM   2 153 L)-AMINO]-3-PHENYL-PROPIONIC ACID
FORMUL      153    C24 H18 Cl2 F3 N1 O3

RESIDUE   154     58
CONECT      N1     3 C2   C6   C23
CONECT      C2     4 N1   C3   C16  H2
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      C6     3 N1   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12 CL14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12 CL15
CONECT     CL14    1 C11
CONECT     CL15    1 C13
CONECT      C16    4 C2   C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N1   C24 H231 H232
CONECT      C24    3 C23  C25  S28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  S28  C29
CONECT      S28    2 C24  C27
CONECT      C29    3 C27  C30  O37
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  O37
CONECT      O37    2 C29  C36
CONECT      H2     1 C2
CONECT      HO5    1 O5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    154             58
HETNAM     154 (2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DI
HETNAM   2 154 CHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID
FORMUL      154    C29 H21 Cl2 N1 O4 S1

RESIDUE   155     53
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C12
CONECT      N19    3 C17 H191 H192
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  C4   H13
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C20
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C10
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C20    3 C1   O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H22
CONECT      C23    3 N22  C28  C24
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  C35
CONECT      C26    3 C27  C25  C32
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C23  C25  H24
CONECT      C32    4 C26  C33 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    2 C33  C35
CONECT      C35    3 C27  N34  C40
CONECT      C40    4 C35  C41  C45  H40
CONECT      C41    4 C40 H411 H412 H413
CONECT      C45    4 C40 H451 H452 H453
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H13    1 C13
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H22    1 N22
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    155             53
HETSYN     155 6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL)CARBAMYL]
HETSYN   2 155 -2-NAPHTHALENECARBOXAMIDINE
HETNAM     155 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROIS
HETNAM   2 155 OQUINOLIN-7-YL)-2-NAPHTHAMIDE
FORMUL      155    C24 H24 N4 O1

RESIDUE   156     53
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   C6
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C10    3 C9   C11  O3
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    4 C13  C15  C21  C22
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C23  C24
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C11  C19  H20
CONECT      C21    4 C14 H211 H212 H213
CONECT      C22    4 C14 H221 H222 H223
CONECT      C23    4 C17 H231 H232 H233
CONECT      C24    4 C17 H241 H242 H243
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HO2    1 O2
END   
HET    156             53
HETNAM     156 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH
HETNAM   2 156 THALEN-2-YL)-PROPENYL]-BENZOIC ACID
FORMUL      156    C24 H26 O3

RESIDUE   157     38
CONECT      C1     4 C2   C16  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   N6   N7
CONECT      N6     3 C5  HN61 HN62
CONECT      N7     2 C5   HN7
CONECT      O8     1 C15
CONECT      O9     2 C13  HO9
CONECT      C10    4 C12  C13  C16  H10
CONECT      C11    4 C12  C14 H111 H112
CONECT      C12    4 C10  C11 H121 H122
CONECT      C13    4 O9   C10  C14  H13
CONECT      C14    4 C11  C13 H141 H142
CONECT      C16    4 C1   C10  C15  H16
CONECT      C15    3 O8   C16  H15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    157             38
HETSYN     157 GR157368
HETNAM     157 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE
FORMUL      157    C12 H22 N2 O2

RESIDUE   158     24
CONECT      O13    1 C5
CONECT      C5     3 O13  C6   N4
CONECT      C6     4 C5   S7   H61  H62
CONECT      S7     2 C6   H7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   C2   C9   H3
CONECT      C2     3 C3   O8   C1
CONECT      O8     1 C2
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C9     4 C3   C10  H91  H92
CONECT      C10    3 C9   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 S7
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H91    1 C9
CONECT      H92    1 C9
xxCONECT      H12    1 O12
END   
HET    158             24
HETNAM     158 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID
FORMUL      158    C7 H11 N1 O4 S1

RESIDUE   159     28
CONECT      O5     2 C12  HO5
CONECT      C12    3 O5   O4   C8
CONECT      O4     1 C12
CONECT      C8     3 C12  C9   C7
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      O3     2 C9   HO3
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   S2
CONECT      S2     4 C6   O1   O2   N1
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      N1     3 S2   C5   H1
CONECT      C5     4 N1   C4   H51  H52
CONECT      C4     4 C5   S1   H41  H42
CONECT      S1     2 C4   HS1
CONECT      HO5    1 O5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H1     1 N1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HS1    1 S1
END   
HET    159             28
HETNAM     159 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID
FORMUL      159    C9 H11 N1 O5 S2

RESIDUE   15B     74
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N14  C10
CONECT      N14    3 C9   O15  O16
CONECT      O15    1 N14
CONECT      O16    1 N14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C11  N18  O17
CONECT      N18    3 C13  C19  H18
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C23  C27
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C28  C26
CONECT      C28    4 N25  C35 H281 H282
CONECT      C35    4 C28  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 C36 H371 H372
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 N22  C26 H271 H272
CONECT      O17    1 C13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 N37
CONECT     H372    1 N37
END   
HET    15B             74
HETNAM     15B N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITR
HETNAM   2 15B O-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE
FORMUL      15B    C23 H37 N5 O9

RESIDUE   15M     67
CONECT      C1     3 C2   N    O1
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C12  H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  O11  H11
CONECT      C12    4 C8   C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 C25 H241 H242 H243
CONECT      C25    4 C24  N   H251 H252
CONECT      N      3 C1   C25  HN
CONECT      O1     1 C1
CONECT      O9     2 C9   HO9
CONECT      O11    2 C11  H1
CONECT      O15    2 C15  H2
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HN     1 N
CONECT      HO9    1 O9
CONECT      H1     1 O11
CONECT      H2     1 O15
END   
HET    15M             67
HETSYN     15M BIMATOPROST
HETNAM     15M (5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROX
HETNAM   2 15M Y-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMID
HETNAM   3 15M E
FORMUL      15M    C25 H37 N1 O4

RESIDUE   15P    244
CONECT      OXT    2 C1   HXT
CONECT      C1     4 OXT  C2   H11  H21
CONECT      C2     4 C1   O1   H12  H22
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   H13  H23
CONECT      C4     4 C3   O2   H14  H24
CONECT      O2     2 C4   C5
CONECT      C5     4 O2   C6   H15  H25
CONECT      C6     4 C5   O3   H16  H26
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H17  H27
CONECT      C8     4 C7   O4   H18  H28
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  H19  H29
CONECT      C10    4 C9   O5  H101 H102
CONECT      O5     2 C10  C11
CONECT      C11    4 O5   C12 H111 H112
CONECT      C12    4 C11  O6  H121 H122
CONECT      O6     2 C12  C13
CONECT      C13    4 O6   C14 H131 H132
CONECT      C14    4 C13  O7  H141 H142
CONECT      O7     2 C14  C15
CONECT      C15    4 O7   C16 H151 H152
CONECT      C16    4 C15  O8  H161 H162
CONECT      O8     2 C16  C17
CONECT      C17    4 O8   C18 H171 H172
CONECT      C18    4 C17  O9  H181 H182
CONECT      O9     2 C18  C19
CONECT      C19    4 O9   C20 H191 H192
CONECT      C20    4 C19  O10 H201 H202
CONECT      O10    2 C20  C21
CONECT      C21    4 O10  C22 H211 H212
CONECT      C22    4 C21  O11 H221 H222
CONECT      O11    2 C22  C23
CONECT      C23    4 O11  C24 H231 H232
CONECT      C24    4 C23  O12 H241 H242
CONECT      O12    2 C24  C25
CONECT      C25    4 O12  C26 H251 H252
CONECT      C26    4 C25  O13 H261 H262
CONECT      O13    2 C26  C27
CONECT      C27    4 O13  C28 H271 H272
CONECT      C28    4 C27  O14 H281 H282
CONECT      O14    2 C28  C29
CONECT      C29    4 O14  C30 H291 H292
CONECT      C30    4 C29  O15 H301 H302
CONECT      O15    2 C30  C31
CONECT      C31    4 O15  C32 H311 H312
CONECT      C32    4 C31  O16 H321 H322
CONECT      O16    2 C32  C33
CONECT      C33    4 O16  C34 H331 H332
CONECT      C34    4 C33  O17 H341 H342
CONECT      O17    2 C34  C35
CONECT      C35    4 O17  C36 H351 H352
CONECT      C36    4 C35  O18 H361 H362
CONECT      O18    2 C36  C37
CONECT      C37    4 O18  C38 H371 H372
CONECT      C38    4 C37  O19 H381 H382
CONECT      O19    2 C38  C39
CONECT      C39    4 O19  C40 H391 H392
CONECT      C40    4 C39  O20 H401 H402
CONECT      O20    2 C40  C41
CONECT      C41    4 O20  C42 H411 H412
CONECT      C42    4 C41  O21 H421 H422
CONECT      O21    2 C42  C43
CONECT      C43    4 O21  C44 H431 H432
CONECT      C44    4 C43  O22 H441 H442
CONECT      O22    2 C44  C45
CONECT      C45    4 O22  C46 H451 H452
CONECT      C46    4 C45  O23 H461 H462
CONECT      O23    2 C46  C47
CONECT      C47    4 O23  C48 H471 H472
CONECT      C48    4 C47  O24 H481 H482
CONECT      O24    2 C48  C49
CONECT      C49    4 O24  C50 H491 H492
CONECT      C50    4 C49  O25 H501 H502
CONECT      O25    2 C50  C51
CONECT      C51    4 O25  C52 H511 H512
CONECT      C52    4 C51  O26 H521 H522
CONECT      O26    2 C52  C53
CONECT      C53    4 O26  C54 H531 H532
CONECT      C54    4 C53  O27 H541 H542
CONECT      O27    2 C54  C55
CONECT      C55    4 O27  C56 H551 H552
CONECT      C56    4 C55  O28 H561 H562
CONECT      O28    2 C56  C57
CONECT      C57    4 O28  C58 H571 H572
CONECT      C58    4 C57  O29 H581 H582
CONECT      O29    2 C58  C59
CONECT      C59    4 O29  C60 H591 H592
CONECT      C60    4 C59  O30 H601 H602
CONECT      O30    2 C60  C61
CONECT      C61    4 O30  C62 H611 H612
CONECT      C62    4 C61  O31 H621 H622
CONECT      O31    2 C62  C63
CONECT      C63    4 O31  C64 H631 H632
CONECT      C64    4 C63  O32 H641 H642
CONECT      O32    2 C64  C65
CONECT      C65    4 O32  C66 H651 H652
CONECT      C66    4 C65  O33 H661 H662
CONECT      O33    2 C66  C67
CONECT      C67    4 O33  C68 H671 H672
CONECT      C68    4 C67  O34 H681 H682
CONECT      O34    2 C68  CM
CONECT      CM     4 O34 HCM1 HCM2 HCM3
CONECT      HXT    1 OXT
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
CONECT     HCM3    1 CM
END   
HET    15P            244
HETSYN     15P PEG 1500
HETNAM     15P POLYETHYLENE GLYCOL (N=34)
FORMUL      15P    C69 H140 O35

RESIDUE   160     59
CONECT      O35    1 C18
CONECT      C18    3 O35  C19  N17
CONECT      C19    3 C18  S20  C23
CONECT      S20    2 C19  C21
CONECT      C21    3 S20  S24  C22
CONECT      S24    4 C21  O33  O34  C25
CONECT      O33    1 S24
CONECT      O34    1 S24
CONECT      C25    4 S24 H251 H252 H253
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  H23
CONECT      N17    3 C18  C16  H17
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C16  S14 H151 H152
CONECT      S14    2 C15  S13
CONECT      S13    2 S14  C12
CONECT      C12    4 S13  C8  H121 H122
CONECT      C8     3 C12  C9   C7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   S5
CONECT      S5     4 C6   O27  O28  N4
CONECT      O27    1 S5
CONECT      O28    1 S5
CONECT      N4     3 S5   C3   H4
CONECT      C3     4 N4   C2   C29  H3
CONECT      C2     3 C3   O26  C1
CONECT      O26    1 C2
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C29    4 C3   C30 H291 H292
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H31
CONECT      O32    1 C30
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H17    1 N17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H291    1 C29
CONECT     H292    1 C29
xxCONECT      H31    1 O31
END   
HET    160             59
HETNAM     160 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO
HETNAM   2 160 ]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-P
HETNAM   3 160 ENTANOIC ACID
FORMUL      160    C20 H24 N2 O8 S5

RESIDUE   161     52
CONECT      C1     4 C2  H11A  H12 H13A
CONECT      C2     3 C1   O24  C3
CONECT      O24    1 C2
CONECT      C3     4 C2   C25  N4   H3
CONECT      C25    4 C3   C26 H251 H252
CONECT      C26    3 C25  O28  O27
CONECT      O28    2 C26  H28
CONECT      O27    1 C26
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N4   O29  C6
CONECT      O29    1 C5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C12
CONECT      C12    4 C9   N13 H121 H122
CONECT      N13    3 C12  S14  H13
CONECT      S14    4 N13  O30  O31  C15
CONECT      O30    1 S14
CONECT      O31    1 S14
CONECT      C15    3 S14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  O23  C17
CONECT      O23    2 C18  H23
CONECT      C17    3 C16  C18  C21
CONECT      C21    3 C17  O32  O22
CONECT      O32    2 C21  H32
CONECT      O22    1 C21
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H3     1 C3
CONECT     H251    1 C25
CONECT     H252    1 C25
xxCONECT      H28    1 O28
CONECT      H4     1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H23    1 O23
xxCONECT      H32    1 O32
END   
HET    161             52
HETNAM     161 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULF
HETNAM   2 161 AMOYL]-2-HYDROXY-BENZOIC ACID
FORMUL      161    C20 H20 N2 O9 S1

RESIDUE   162     65
CONECT      N      2 C    H
CONECT      C      3 N    N1   C1
CONECT      N1     3 C   H11A  H12
CONECT      C1     3 C    N2   C4
CONECT      N2     3 C1   C2   C3
CONECT      C2     4 N2   H21  H22  H23
CONECT      C3     3 N2   C5   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C3   C4   C6
CONECT      C6     4 C5   N3   H61  H62
CONECT      N3     3 C6   C7   HN3
CONECT      C7     3 N3   O    C8
CONECT      O      1 C7
CONECT      C8     3 C7   C9   N4
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N4   H11
CONECT      N4     3 C8   C11  C12
CONECT      C12    3 N4   O1   C13
CONECT      O1     1 C12
CONECT      C13    4 C12  C14  N5   H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C20  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C15  C19 H201 H202
CONECT      N5     3 C13  C21  H5
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    3 C21  O2   O3
CONECT      O2     2 C22  HO2
CONECT      O3     1 C22
CONECT      H      1 N
CONECT     H11A    1 N1
CONECT      H12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H5     1 N5
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO2    1 O2
END   
HET    162             65
HETNAM     162 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)-
HETNAM   2 162 CARBAMOYL]-PYRROL-1-YL} -1-CYCLOHEXYLMETHYL-2-OXO-ETHYL
HETNAM   3 162 AMINO)-ACETIC ACID
FORMUL      162    C23 H32 N6 O4

RESIDUE   163     65
CONECT      N      2 C    H
CONECT      C      3 N    N1   C1
CONECT      N1     3 C   H11A  H12
CONECT      C1     3 C    N2   C3
CONECT      N2     3 C1   C2   C5
CONECT      C2     4 N2   H21  H22  H23
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N2   C4   C6
CONECT      C6     4 C5   N3   H61  H62
CONECT      N3     3 C6   C7   HN3
CONECT      C7     3 N3   O    C8
CONECT      O      1 C7
CONECT      C8     3 C7   C9   N4
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N4   H11
CONECT      N4     3 C8   C11  C12
CONECT      C12    3 N4   O1   C13
CONECT      O1     1 C12
CONECT      C13    4 C12  C14  N5   H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C20  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C15  C19 H201 H202
CONECT      N5     3 C13  C21  H5
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    3 C21  O2   O3
CONECT      O2     2 C22  HO2
CONECT      O3     1 C22
CONECT      H      1 N
CONECT     H11A    1 N1
CONECT      H12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H5     1 N5
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO2    1 O2
END   
HET    163             65
HETNAM     163 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-2-YLMETHYL)-
HETNAM   2 163 CARBAMOYL]-PYRROL-1-YL}- 1-CYCLOHEXYLMETHYL-2-OXO-ETHYL
HETNAM   3 163 AMINO)-ACETIC ACID
FORMUL      163    C23 H32 N6 O4

RESIDUE   164     29
CONECT      O1     1 C7
CONECT      C7     3 O1   O2   C2
CONECT      O2     2 C7   HO2
CONECT      C2     4 C7   C3   C1   H2
CONECT      C3     4 C2   C4   O9   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      O9     2 C3   HO9
CONECT      C1     3 C2   C6   C8
CONECT      C8     3 C1   O3   C9
CONECT      O3     1 C8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O5   O4
CONECT      O5     2 C11  HO5
CONECT      O4     1 C11
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO5    1 O5
END   
HET    164             29
HETNAM     164 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CA
HETNAM   2 164 RBOXYLIC ACID
FORMUL      164    C11 H12 O6

RESIDUE   165     74
CONECT      N19    3 C23  C20  C18
CONECT      C23    4 N19  C22  C24  H23
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 N19  C21 H201 H202
CONECT      C24    3 C23  O39  N25
CONECT      O39    1 C24
CONECT      N25    3 C24  C26  H25
CONECT      C26    3 N25  C31  C27
CONECT      C31    3 C26  C30  H31
CONECT      C30    3 C31  S34  C29
CONECT      S34    2 C30  C33
CONECT      C33    3 S34  N35  N32
CONECT      N35    3 C33 H351 H352
CONECT      N32    2 C33  C29
CONECT      C29    3 C30  N32  C28
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  H27
CONECT      C18    3 N19  O38  C10
CONECT      O38    1 C18
CONECT      C10    4 C18  N9   C11  H10
CONECT      N9     3 C10  S8   HN9
CONECT      S8     4 N9   O36  O37  C7
CONECT      O36    1 S8
CONECT      O37    1 S8
CONECT      C7     4 S8   C5   H71  H72
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C12  C16 H171 H172
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 N25
CONECT      H31    1 C31
CONECT     H351    1 N35
CONECT     H352    1 N35
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H10    1 C10
CONECT      HN9    1 N9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    165             74
HETNAM     165 N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BE
HETNAM   2 165 NZOTHIAZOL-6-YL)PROLINAMIDE
FORMUL      165    C28 H35 N5 O4 S2

RESIDUE   166     54
CONECT      C1     4 C2   C16  H12  H11
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     3 C4   N6   N7
CONECT      N6     3 C5   H62  H61
CONECT      N7     2 C5   HN7
CONECT      O8     1 C15
CONECT      O8A    2 C15  H8A
CONECT      O9     2 C13  H9
CONECT      C10    4 C12  C13  C16  H10
CONECT      C11    3 C12  C14  C39
CONECT      C12    3 C10  C11  C36
CONECT      C13    4 O9   C10  C14  H13
CONECT      C14    4 C11  C13 H142 H141
CONECT      C36    3 C12  C37  H36
CONECT      C37    3 C36  C38  C43
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C11  C38  H39
CONECT      C43    3 C37  C44  C8
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C6   H45
CONECT      C6     3 C45  C7   O54
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C43  C7   H8
CONECT      O54    2 C6   H54
CONECT      C16    4 C1   C10  C15  H16
CONECT      C15    3 O8   O8A  C16
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      HN7    1 N7
CONECT      H8A    1 O8A
CONECT      H9     1 O9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H54    1 O54
CONECT      H16    1 C16
END   
HET    166             54
HETSYN     166 GR166081
HETNAM     166 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN
HETNAM   2 166 -1-YL]-HEXANOIC ACID
FORMUL      166    C22 H26 N2 O4

RESIDUE   167     57
CONECT      C1     4 C2   C16  H12  H11
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     3 C4   N6   N7
CONECT      N6     3 C5   H62  H61
CONECT      N7     2 C5   HN7
CONECT      O8     1 C15
CONECT      O8A    2 C15  H8
CONECT      O9     2 C13  H9
CONECT      C10    4 C12  C13  C16  H10
CONECT      C11    3 C12  C14  C39
CONECT      C12    3 C10  C11  C36
CONECT      C13    4 O9   C10  C14  H13
CONECT      C14    4 C11  C13 H142 H141
CONECT      C36    3 C12  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C43
CONECT      C39    3 C11  C38  H39
CONECT      C43    3 C38  C44  C6
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C24  O54
CONECT      C24    3 C45  C25  H24
CONECT      C25    3 C24  C6   H25
CONECT      C6     3 C43  C25  H6
CONECT      C53    4 O54 H533 H532 H531
CONECT      O54    2 C45  C53
CONECT      C16    4 C1   C10  C15  H16
CONECT      C15    3 O8   O8A  C16
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      HN7    1 N7
CONECT      H8     1 O8A
CONECT      H9     1 O9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H44    1 C44
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H6     1 C6
CONECT     H533    1 C53
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT      H16    1 C16
END   
HET    167             57
HETSYN     167 GR167088
HETNAM     167 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN
HETNAM   2 167 -1-YL]-HEXANOIC ACID
FORMUL      167    C23 H28 N2 O4

RESIDUE   168     59
CONECT      C2     4 C1   H21  H22  H23
CONECT      C1     3 C2   O1   OP1
CONECT      O1     1 C1
CONECT      OP1    2 C1   CP2
CONECT      CP2    4 OP1  CP3 HP21 HP22
CONECT      CP3    4 CP2  NP4 HP31 HP32
CONECT      NP4    3 CP3  CP5  HP4
CONECT      CP5    3 NP4  OP5  CP6
CONECT      OP5    1 CP5
CONECT      CP6    4 CP5  CP7 HP61 HP62
CONECT      CP7    4 CP6  NP8 HP71 HP72
CONECT      NP8    3 CP7  CP9  HP8
CONECT      CP9    3 NP8  OP9  CPA
CONECT      OP9    1 CP9
CONECT      CPA    4 CP9  OPA  CPB  HPA
CONECT      OPA    2 CPA HPA0
CONECT      CPB    4 CPA  CPD  CPE  CPC
CONECT      CPD    4 CPB HPD1 HPD2 HPD3
CONECT      CPE    4 CPB HPE1 HPE2 HPE3
CONECT      CPC    4 CPB  OA6 HPC1 HPC2
CONECT      OA6    2 CPC  CT1
CONECT      CT1    3 OA6  OT1  CT2
CONECT      OT1    1 CT1
CONECT      CT2    4 CT1  CT3  CT4  CT5
CONECT      CT3    4 CT2 HT31 HT32 HT33
CONECT      CT4    4 CT2 HT41 HT42 HT43
CONECT      CT5    4 CT2 HT51 HT52 HT53
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT      HP4    1 NP4
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT      HP8    1 NP8
CONECT      HPA    1 CPA
CONECT     HPA0    1 OPA
CONECT     HPD1    1 CPD
CONECT     HPD2    1 CPD
CONECT     HPD3    1 CPD
CONECT     HPE1    1 CPE
CONECT     HPE2    1 CPE
CONECT     HPE3    1 CPE
CONECT     HPC1    1 CPC
CONECT     HPC2    1 CPC
CONECT     HT31    1 CT3
CONECT     HT32    1 CT3
CONECT     HT33    1 CT3
CONECT     HT41    1 CT4
CONECT     HT42    1 CT4
CONECT     HT43    1 CT4
CONECT     HT51    1 CT5
CONECT     HT52    1 CT5
CONECT     HT53    1 CT5
END   
HET    168             59
HETNAM     168 PANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID
FORMUL      168    C18 H32 N2 O7

RESIDUE   169     63
CONECT      C1     4 C2  H11A H12A  H13
CONECT      C2     4 C1   C3   C4   N7
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   H41  H42  H43
CONECT      N1     3 C5   C7   C18
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   N2   H61  H62
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   N2   H81  H82
CONECT      C9     3 O1   N2   N3
CONECT      O1     1 C9
CONECT      N2     3 C6   C8   C9
CONECT      C10    4 C11  C12  C13  H10
CONECT      C11    3 C10  O2   H11
CONECT      N3     3 C9   C12  HN3
CONECT      C12    4 C10  N3   C17  H12
CONECT      O2     1 C11
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15  C16  HN4
CONECT      C16    3 N4   N5   N6
CONECT      N5     3 C16 HN51 HN55
CONECT      N6     2 C16  HN6
CONECT      C17    3 C12  O3   O4
CONECT      O3     2 C17  HO3
CONECT      O4     1 C17
CONECT      C18    3 N1   O5   N7
CONECT      O5     1 C18
CONECT      N7     3 C2   C18  HN7
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN3    1 N3
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN55    1 N5
CONECT      HN6    1 N6
CONECT      HO3    1 O3
CONECT      HN7    1 N7
END   
HET    169             63
HETNAM     169 1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3-GU
HETNAM   2 169 ANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID
FORMUL      169    C18 H33 N7 O5

RESIDUE   16A     62
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N1  H161 H162
CONECT      N1     4 C16  C17  C18  C19
CONECT      C17    4 N1  H171 H172 H173
CONECT      C18    4 N1  H181 H182 H183
CONECT      C19    4 N1  H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    16A             62
HETNAM     16A CETYL-TRIMETHYL-AMMONIUM
FORMUL      16A    C19 H42 N1 1+

RESIDUE   16C    105
CONECT      O19    1 C19
CONECT      C19    3 O19  N2   C20
CONECT      N2     3 C19  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O3     2 C3   HO3
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO3    1 O3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    16C            105
HETSYN     16C C16-CERAMIDE, N-PALMITOYL-D-ERYTHRO-SPHINGOSINE, (2S,3R
HETSYN   2 16C ,4E)-2-PALMITOYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R,4E)
HETSYN   3 16C -2-PALMITOYLAMINO-1,3-OCTADEC-4-ENEDIOL
HETNAM     16C N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE
FORMUL      16C    C34 H67 N1 O3

RESIDUE   16D     24
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N2   H61  H62
CONECT      N2     3 C6  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    16D             24
HETSYN     16D 1,6-DIAMINOHEXANE
HETNAM     16D HEXANE-1,6-DIAMINE
FORMUL      16D    C6 H16 N2

RESIDUE   16G     35
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      O7     1 C7
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    16G             35
HETSYN     16G 16G
HETNAM     16G N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE
FORMUL      16G    C8 H16 N1 O9 P1

RESIDUE   16P     50
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   H31  H32
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C5
CONECT      C5     4 O2   C6   H51  H52
CONECT      C6     4 C5   O3   H61  H62
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H71  H72
CONECT      C8     4 C7   O4   H81  H82
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  H91  H92
CONECT      C10    4 C9   O5  H101 H102
CONECT      O5     2 C10  C11
CONECT      C11    4 O5   C12 H111 H112
CONECT      C12    4 C11  O6  H121 H122
CONECT      O6     2 C12  C13
CONECT      C13    4 O6   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    16P             50
HETNAM     16P 3,6,9,12,15,18-HEXAOXAICOSANE
FORMUL      16P    C14 H30 O6

RESIDUE   170     54
CONECT      C8     3 C2   C6   H8
CONECT      C2     3 C8   N1   C11
CONECT      N1     3 C2   C4   O1
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C8   C5   H6
CONECT      C11    4 C2   C1   F1   F2
CONECT      C1     4 C11  N18  H11  H12
CONECT      N18    3 C1   C21  HN1
CONECT      C21    3 N18  C22  N3
CONECT      C22    3 C21  N23  O28
CONECT      N23    3 C22  C24  C33
CONECT      C24    3 N23  C25  CL2
CONECT      C25    3 C24  N3   H25
CONECT      N3     2 C21  C25
CONECT      O28    1 C22
CONECT      CL2    1 C24
CONECT      C33    4 N23  C34 H331 H332
CONECT      C34    3 C33  N37  O38
CONECT      N37    3 C34  C39  H37
CONECT      O38    1 C34
CONECT      C39    4 N37  C40 H391 H392
CONECT      C40    3 C39  C43  C50
CONECT      C43    3 C40  C44  H43
CONECT      C44    3 C43  C45  CL1
CONECT      C45    3 C44  C47  H45
CONECT      C50    3 C40  C47  N11
CONECT      C47    3 C45  C50  H47
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      CL1    1 C44
CONECT      O1     1 N1
CONECT      N14    2 N13  C46
CONECT      N13    2 N14  N12
CONECT      N12    2 N13  N11
CONECT      N11    3 C50  N12  C46
CONECT      C46    3 N14  N11  H46
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N18
CONECT      H25    1 C25
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 N37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H46    1 C46
END   
HET    170             54
HETNAM     170 (2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ET
HETNAM   2 170 HYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TET
HETNAM   3 170 RAZOL-1-YL)BENZYL]ACETAMIDE
FORMUL      170    C21 H17 Cl2 F2 N9 O3

RESIDUE   171     24
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    3 C2'  C6'  N
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N      3 C1'  C1   HN
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   S    H21  H22
CONECT      S      4 C2   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      HN     1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO     1 O3
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
END   
HET    171             24
HETNAM     171 2-PHENYLAMINO-ETHANESULFONIC ACID
FORMUL      171    C8 H11 N1 O3 S1

RESIDUE   172     18
CONECT      C1     3 C2   C6   O17
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      N10    2 C3   C11
CONECT      C11    3 N10  N12  N14
CONECT      N12    3 C4   C11  H12
CONECT      N14    3 C11 H141 H142
CONECT      O17    2 C1   H17
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H12    1 N12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H17    1 O17
END   
HET    172             18
HETNAM     172 2-AMINO-5-HYDROXY-BENZIMIDAZOLE
FORMUL      172    C7 H7 N3 O1

RESIDUE   173     17
CONECT      O1B    2 C1   HOX
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    1 C1
CONECT      C2     3 C1   O2   C1G
CONECT      O2     1 C2
CONECT      C1G    3 C2   C2D  C1D
CONECT      C2D    3 C1G  C2E  H2D
CONECT      C2E    3 C2D  C3   H2E
CONECT      C3     3 C2E  C1E  H3
CONECT      C1E    3 C3   C1D  H1E
CONECT      C1D    3 C1G  C1E  H1D
CONECT      HOX    1 O1B
CONECT      H2D    1 C2D
CONECT      H2E    1 C2E
CONECT      H3     1 C3
CONECT      H1E    1 C1E
CONECT      H1D    1 C1D
END   
HET    173             17
HETSYN     173 OXO(PHENYL)ACETIC ACID
HETNAM     173 BENZOYL-FORMIC ACID
FORMUL      173    C8 H6 O3

RESIDUE   174     15
CONECT      CL4    1 C4
CONECT      C4     3 CL4  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C
CONECT      C      3 C1   O1   O2
CONECT      O1     2 C    HO1
CONECT      O2     1 C
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO1    1 O1
END   
HET    174             15
HETNAM     174 4-CHLORO-BENZOIC ACID
FORMUL      174    C7 H5 Cl1 O2

RESIDUE   175     31
CONECT      N      3 C0   H    H2
CONECT      C0     4 N    C2   CB   HC0
CONECT      C2     4 C0   N2   N0   HC2
CONECT      CB     4 C0   HB1  HB2  HB3
CONECT      N2     3 C2   C3  HN2A
CONECT      C3     4 N2   C5   C4   H3
CONECT      C5     3 C3   O6   N0
CONECT      O6     1 C5
CONECT      C4     4 C3   N5   H41  H42
CONECT      N0     3 C2   C5   CA
CONECT      CA     4 N0   C    HA1  HA2
CONECT      N5     3 C4  HN51 HN52
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HC0    1 C0
CONECT      HC2    1 C2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HXT    1 OXT
END   
HET    175             31
HETNAM     175 3,5-DIHYDRO-5-METHYLIDENE-4H-IMIDAZOL-4-ON
FORMUL      175    C8 H16 N4 O3

RESIDUE   176     61
CONECT      N0     3 CA0 HN01 HN02
CONECT      CA0    4 N0   CB0  C0   HA0
CONECT      CB0    4 CA0  CG1  CG2  HB0
CONECT      CG1    3 CB0  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CE2    3 CZ1  CD2  HE2
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CG2    3 CB0  CD3  CD4
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CZ2    3 CE3  CE4  HZ2
CONECT      CE4    3 CZ2  CD4  HE4
CONECT      CD4    3 CG2  CE4  HD4
CONECT      C0     3 CA0  O0   N
CONECT      O0     1 C0
CONECT      N      3 C0   CD   CA
CONECT      CD     4 N    CG  HD1A HD2A
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      C      3 CA   O    N'
CONECT      O      1 C
CONECT      N'     3 C    CA'  HN'
CONECT      CA'    4 N'   CB' HA11 HA12
CONECT      CB'    3 CA'  CG'  CGB
CONECT      CG'    3 CB'  CD'  CL1
CONECT      CD'    3 CG'  CE'  HD'
CONECT      CE'    3 CD'  CDB  HE'
CONECT      CDB    3 CE'  CGB  CL2
CONECT      CGB    3 CB'  CDB  HG'
CONECT      CL1    1 CG'
CONECT      CL2    1 CDB
CONECT     HN01    1 N0
CONECT     HN02    1 N0
CONECT      HA0    1 CA0
CONECT      HB0    1 CB0
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ1    1 CZ1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HE4    1 CE4
CONECT      HD4    1 CD4
CONECT     HD1A    1 CD
CONECT     HD2A    1 CD
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HN'    1 N'
CONECT     HA11    1 CA'
CONECT     HA12    1 CA'
CONECT      HD'    1 CD'
CONECT      HE'    1 CE'
CONECT      HG'    1 CGB
END   
HET    176             61
HETNAM     176 1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOX
HETNAM   2 176 YLIC ACID 2,5-DICHLORO-BENZYLAMIDE
FORMUL      176    C27 H27 Cl2 N3 O2

RESIDUE   177     68
CONECT      CB0    4 CG1  CG2  CA0  HB0
CONECT      CG1    4 CB0  CD1 HG11 HG12
CONECT      CG2    4 CB0  CD2 HG21 HG22
CONECT      CD1    4 CG1  CE0 HD11 HD12
CONECT      CD2    4 CG2  CE0 HD21 HD22
CONECT      CE0    4 CD1  CD2 HE01 HE02
CONECT      C0     3 O0   CA0  N
CONECT      O0     1 C0
CONECT      N0     3 CA0  H01  H02
CONECT      CA0    4 CB0  C0   N0   HA0
CONECT      N      3 C0   CD   CA
CONECT      CD     4 N    CG   HD1  HD2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      C      3 CA   O    N'
CONECT      O      1 C
CONECT      N'     3 C    CA'  H'
CONECT      CA'    4 N'   CB' HA'1 HA'2
CONECT      CB'    3 CA'  CG'  CGB
CONECT      CG'    3 CB'  CD'  OL
CONECT      CD'    3 CG'  CE'  HD'
CONECT      CE'    3 CD'  CDB  HE'
CONECT      CDB    3 CE'  CGB  CL
CONECT      CGB    3 CB'  CDB  HG'
CONECT      CL     1 CDB
CONECT      OL     2 CG'  CF
CONECT      CF     4 OL   CH   HF1  HF2
CONECT      CH     3 CF   OH   N2
CONECT      OH     1 CH
CONECT      N2     3 CH   CM   HN2
CONECT      CM     4 N2   CN   HM1  HM2
CONECT      CN     4 CM   HN1 HN2A  HN3
CONECT      HB0    1 CB0
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE01    1 CE0
CONECT     HE02    1 CE0
CONECT      H01    1 N0
CONECT      H02    1 N0
CONECT      HA0    1 CA0
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      H'     1 N'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT      HD'    1 CD'
CONECT      HE'    1 CE'
CONECT      HG'    1 CGB
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HN2    1 N2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HN1    1 CN
CONECT     HN2A    1 CN
CONECT      HN3    1 CN
END   
HET    177             68
HETNAM     177 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLI
HETNAM   2 177 C ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE
FORMUL      177    C24 H35 Cl1 N4 O4

RESIDUE   178     43
CONECT      O      2 C1   HO
CONECT      C1     3 O    C2   C6
CONECT      C2     3 C1   C2A  C3
CONECT      C2A    4 C2   C2B  C2G  H2A
CONECT      C2B    4 C2A H2B1 H2B2 H2B3
CONECT      C2G    4 C2A H2G1 H2G2 H2G3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      2 C4   C4'
CONECT      O'     2 C1'  HO'
CONECT      C1'    3 O'   C2'  C6'
CONECT      C2'    3 C1'  C2X  C3'
CONECT      C2X    4 C2'  C2Y  C2Z  H2X
CONECT      C2Y    4 C2X H2Y1 H2Y2 H2Y3
CONECT      C2Z    4 C2X H2Z1 H2Z2 H2Z3
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 S    C3'  C5'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO     1 O
CONECT      H2A    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2B3    1 C2B
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2G3    1 C2G
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO'    1 O'
CONECT      H2X    1 C2X
CONECT     H2Y1    1 C2Y
CONECT     H2Y2    1 C2Y
CONECT     H2Y3    1 C2Y
CONECT     H2Z1    1 C2Z
CONECT     H2Z2    1 C2Z
CONECT     H2Z3    1 C2Z
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    178             43
HETNAM     178 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL
FORMUL      178    C18 H22 O2 S1

RESIDUE   17H     51
CONECT      C2     4 C1   C3   H21  H22
CONECT      C4     3 C3   C5   H4
CONECT      C7     4 C6   C8   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C9     3 C11  C8   C10
CONECT      C11    3 C9   C12  H11
CONECT      C1     4 C2   C10 H11A H12A
CONECT      C3     3 C2   C4   O3
CONECT      C5     3 C4   C6   C10
CONECT      C8     4 C7   C9   C14  H8
CONECT      C10    3 C9   C1   C5
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  O17
CONECT      C18    4 C13  C22 H181 H182
CONECT      C22    4 C18 H221 H222 H223
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C17  C21 H201 H202
CONECT      O3     1 C3
CONECT      O17    2 C17  H17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C11
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H17    1 O17
END   
HET    17H             51
HETNAM     17H 17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-
HETNAM   2 17H 3-ONE
FORMUL      17H    C21 H28 O2

RESIDUE   17M     43
CONECT      CAR    4 CAB HAR1 HAR2 HAR3
CONECT      CAB    4 CAR  CAP  CAD  CAA
CONECT      CAP    4 CAB  CAJ HAP1 HAP2
CONECT      CAJ    4 CAP  CAF HAJ1 HAJ2
CONECT      CAF    3 CAJ  CAG  CAE
CONECT      CAG    3 CAF  CAK  CAH
CONECT      CAK    3 CAG  CAN  HAK
CONECT      CAN    3 CAK  CAO  HAN
CONECT      CAO    3 CAN  OAT  CAL
CONECT      OAT    2 CAO  HAT
CONECT      CAL    3 CAO  CAH  HAL
CONECT      CAH    3 CAG  CAL  CAM
CONECT      CAM    3 CAH  CAI  HAM
CONECT      CAI    3 CAM  CAE  HAI
CONECT      CAE    3 CAF  CAI  CAD
CONECT      CAD    4 CAB  CAE  CAQ  HAD
CONECT      CAQ    4 CAD  CAC HAQ1 HAQ2
CONECT      CAC    4 CAQ  CAA HAC1 HAC2
CONECT      CAA    4 CAB  CAC  CAS  OAU
CONECT      CAS    4 CAA HAS1 HAS2 HAS3
CONECT      OAU    2 CAA  HAU
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HAT    1 OAT
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAD    1 CAD
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT      HAU    1 OAU
END   
HET    17M             43
HETNAM     17M 17-METHYL-17-ALPHA-DIHYDROEQUILENIN
FORMUL      17M    C19 H22 O2

RESIDUE   180     60
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C4   HN1
CONECT      C4     3 N1   O3   C5
CONECT      O3     1 C4
CONECT      C5     3 C4   C6   S2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C17
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  S1
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C16  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      N2     3 C14  C15  HN2
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C12  C15 H161 H162
CONECT      S1     2 C9   C17
CONECT      C17    3 C7   S1   S2
CONECT      S2     2 C5   C17
CONECT      N3     3 C2   S3   HN3
CONECT      S3     4 N3   O4   O5   C18
CONECT      O4     1 S3
CONECT      O5     1 S3
CONECT      C18    3 S3   C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N4   H21
CONECT      N4     2 C21  C22
CONECT      C22    3 C18  N4   H22
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    180             60
HETSYN     180 MERCK L739758
HETNAM     180 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-
HETNAM   2 180 (PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-
HETNAM   3 180 PROPIONIC ACID
FORMUL      180    C22 H26 N4 O5 S3

RESIDUE   181     34
CONECT      OAC    2 CAJ  HAC
CONECT      CAJ    4 OAC  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  OAN HAK1 HAK2
CONECT      OAN    2 CAK  CAL
CONECT      CAL    4 OAN  NAT HAL1 HAL2
CONECT      NAT    3 CAL  CAS  CAI
CONECT      CAS    3 NAT  OAB  NAM
CONECT      OAB    1 CAS
CONECT      NAM    3 CAS  CAR  HAM
CONECT      CAR    3 NAM  OAA  CAQ
CONECT      OAA    1 CAR
CONECT      CAI    3 NAT  CAQ  HAI
CONECT      CAQ    3 CAR  CAI  SAO
CONECT      SAO    2 CAQ  CAP
CONECT      CAP    3 SAO  CAH  CAG
CONECT      CAH    3 CAP  CAF  HAH
CONECT      CAF    3 CAH  CAD  HAF
CONECT      CAD    3 CAF  CAE  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAG    3 CAP  CAE  HAG
CONECT      HAC    1 OAC
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAM    1 NAM
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    181             34
HETNAM     181 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,
HETNAM   2 181 4(1H,3H)-DIONE
FORMUL      181    C13 H14 N2 O4 S1

RESIDUE   182     34
CONECT      OAC    2 CAJ  HAC
CONECT      CAJ    4 OAC  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  OAN HAK1 HAK2
CONECT      OAN    2 CAK  CAL
CONECT      CAL    4 OAN  NAT HAL1 HAL2
CONECT      NAT    3 CAL  CAS  CAI
CONECT      CAS    3 NAT  OAB  NAM
CONECT      OAB    1 CAS
CONECT      NAM    3 CAS  CAR  HAM
CONECT      CAR    3 NAM  OAA  CAQ
CONECT      OAA    1 CAR
CONECT      CAI    3 NAT  CAQ  HAI
CONECT      CAQ    3 CAR  CAI  SE
CONECT      SE     2 CAQ  CAP
CONECT      CAP    3 SE   CAH  CAG
CONECT      CAH    3 CAP  CAF  HAH
CONECT      CAF    3 CAH  CAD  HAF
CONECT      CAD    3 CAF  CAE  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAG    3 CAP  CAE  HAG
CONECT      HAC    1 OAC
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAM    1 NAM
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    182             34
HETNAM     182 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL)PYRIMIDINE
HETNAM   2 182 -2,4(1H,3H)-DIONE
FORMUL      182    C13 H14 N2 O4 Se1

RESIDUE   183     50
CONECT      OAC    2 CAN  HAC
CONECT      CAN    4 OAC  CAO HAN1 HAN2
CONECT      CAO    4 CAN  OAT HAO1 HAO2
CONECT      OAT    2 CAO  CAR
CONECT      CAR    4 OAT  NBC HAR1 HAR2
CONECT      NBC    3 CAR  CBB  CAY
CONECT      CBB    3 NBC  OAB  NAS
CONECT      OAB    1 CBB
CONECT      NAS    3 CBB  CBA  HAS
CONECT      CBA    3 NAS  OAA  CAZ
CONECT      OAA    1 CBA
CONECT      CAY    3 NBC  CAZ  HAY
CONECT      CAZ    3 CBA  CAY  CAQ
CONECT      CAQ    4 CAZ  CAW HAQ1 HAQ2
CONECT      CAW    3 CAQ  CAK  CAM
CONECT      CAK    3 CAW  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAX  HAL
CONECT      CAM    3 CAW  CAX  HAM
CONECT      CAX    3 CAL  CAM  OAU
CONECT      OAU    2 CAX  CAP
CONECT      CAP    4 OAU  CAV HAP1 HAP2
CONECT      CAV    3 CAP  CAJ  CAI
CONECT      CAJ    3 CAV  CAG  HAJ
CONECT      CAG    3 CAJ  CAE  HAG
CONECT      CAE    3 CAG  CAF  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAI    3 CAV  CAF  HAI
CONECT      HAC    1 OAC
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAS    1 NAS
CONECT      HAY    1 CAY
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
END   
HET    183             50
HETNAM     183 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRI
HETNAM   2 183 MIDINE-2,4(1H,3H)-DIONE
FORMUL      183    C21 H22 N2 O5

RESIDUE   184     57
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C11  C9
CONECT      C11    3 C2   C10  H11
CONECT      C15    3 C16  C20  C14
CONECT      C16    4 C15  C17  C23  C24
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C25  C26
CONECT      C20    3 C15  C19  C21
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    4 C16 H241 H242 H243
CONECT      C25    4 C19 H251 H252 H253
CONECT      C26    4 C19 H261 H262 H263
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C13    3 C14  C22  C12
CONECT      C14    3 C15  C13  H14
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C13  C21  H22
CONECT      C12    4 C7   C13  O3   H12
CONECT      O3     2 C12  HO3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H12    1 C12
CONECT      HO3    1 O3
END   
HET    184             57
HETSYN     184 BMS184394
HETNAM     184 6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH
HETNAM   2 184 TALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID
FORMUL      184    C26 H28 O3

RESIDUE   185     45
CONECT      C1     3 O17  C2   C6
CONECT      O17    2 C1   C13
CONECT      C2     3 C1   C2'  C3
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C4'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C6'
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C13    3 O17  N12  C14
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  N5   N16
CONECT      N5     3 C11  C21  HN5
CONECT      N16    2 C11  C15
CONECT      C15    3 N16  C18  C14
CONECT      C18    4 C15  O18 H181 H182
CONECT      C14    3 C13  C15  BR
CONECT      C21    3 N5   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    2 C24  N27
CONECT      N27    1 C27
CONECT      C4'    2 C4   N4'
CONECT      N4'    1 C4'
CONECT      O18    2 C18  H18
CONECT      BR     1 C14
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      HN5    1 N5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H18    1 O18
END   
HET    185             45
HETNAM     185 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOME
HETNAM   2 185 THYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL
FORMUL      185    C21 H16 Br1 N5 O2

RESIDUE   186     54
CONECT      O34    1 C18
CONECT      C18    3 O34  O26  N17
CONECT      O26    2 C18  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    3 C27  C33  C29
CONECT      C33    3 C28  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C28  C30  H29
CONECT      N17    3 C18  C13  H17
CONECT      C13    4 N17  C16  C12  H13
CONECT      C16    4 C13  C20 H161 H162
CONECT      C20    3 C16  C25  C21
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  H21
CONECT      C12    3 C13  O19  N11
CONECT      O19    1 C12
CONECT      N11    3 C12  C8   H11
CONECT      C8     4 N11  C14  C7   H8
CONECT      C14    4 C8  H141 H142 H143
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   O10  C4
CONECT      O10    1 C5
CONECT      C4     3 C5   O9   H4
CONECT      O9     1 C4
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H17    1 N17
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H11    1 N11
CONECT      H8     1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
END   
HET    186             54
HETNAM     186 [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-E
HETNAM   2 186 THYL]-CARBAMIC ACID BENZYL ESTER
FORMUL      186    C23 H24 N2 O5

RESIDUE   187     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C20
CONECT      C20    3 C6   N3   N4
CONECT      N3     2 C20  HN3
CONECT      N4     3 C20 HN41 HN42
CONECT      N1     3 C4   N6   C13
CONECT      N6     2 N1   C10
CONECT      N5     3 C7   C8   HN5
CONECT      C7     3 N5   C44  C22
CONECT      C44    3 C7   C14  F4
CONECT      C14    3 C44  C16  H14
CONECT      C16    3 C14  N7   C18
CONECT      N7     3 C16  C9   C15
CONECT      C18    3 C16  C22  H18
CONECT      C22    3 C7   C18  H22
CONECT      C9     3 N7   C23  C27
CONECT      C15    3 N7   N2   H15
CONECT      C23    3 C9   N2   C17
CONECT      N2     2 C15  C23
CONECT      C13    3 N1   C12  C8
CONECT      C12    3 C13  C10  H12
CONECT      C8     3 N5   C13  O3
CONECT      C10    3 N6   C12  C11
CONECT      O3     1 C8
CONECT      C11    4 C10  F1   F3   F2
CONECT      F1     1 C11
CONECT      F3     1 C11
CONECT      F2     1 C11
CONECT      C17    3 C23  C21  H17
CONECT      C21    3 C17  C25  H21
CONECT      C25    3 C21  C27  H25
CONECT      C27    3 C9   C25  H27
CONECT      F4     1 C44
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H27    1 C27
END   
HET    187             54
HETNAM     187 1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL-
HETNAM   2 187 1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5
HETNAM   3 187 -CARBOXAMIDE
FORMUL      187    C25 H17 F4 N7 O1

RESIDUE   188     36
CONECT      S1     2 C12  C13
CONECT      S2     2 C15  C16
CONECT      O1     2 C1   FE3
CONECT      N1     3 C12  C14  FE3
CONECT      N2     4 C15  C17  C18  FE3
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C12
CONECT      C12    3 S1   N1   C6
CONECT      C13    4 S1   C14 H131 H132
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    4 S2   N2   C14  H15
CONECT      C16    4 S2   C17 H161 H162
CONECT      C17    4 N2   C16  C19  H17
CONECT      C18    4 N2  H181 H182 H183
CONECT      C19    3 C17  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  FE3
CONECT      FE3    4 O1   N1   N2   O21
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    188             36
HETNAM     188 PYOCHELIN FE(III)
FORMUL      188    C14 H14 Fe1 N2 O3 S2

RESIDUE   189     84
CONECT      C1     3 C6   C2   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   S10  C3
CONECT      S10    4 C4   O15  O14  N13
CONECT      O15    1 S10
CONECT      O14    1 S10
CONECT      N13    3 S10  C20  C19
CONECT      C20    4 N13  C21 H201 H202
CONECT      C21    4 C20  C25  C22  H21
CONECT      C25    4 C21  C26  C24  H25
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C35  C28
CONECT      C35    3 N27  O46  C36
CONECT      O46    1 C35
CONECT      C36    4 C35  O37 H361 H362
CONECT      O37    2 C36  C38
CONECT      C38    3 O37  C43  C39
CONECT      C43    3 C38  C45  C42
CONECT      C45    4 C43 H451 H452 H453
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C42  C40  H41
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C38  C40  C44
CONECT      C44    4 C39 H441 H442 H443
CONECT      C24    4 C25  N23 H241 H242
CONECT      N23    3 C24  C22  H23
CONECT      C22    4 C21  N23 H221 H222
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C16    4 C17 H161 H162 H163
CONECT      C17    4 C16  C19  C18  H17
CONECT      C19    4 N13  C17 H191 H192
CONECT      C18    4 C17 H181 H182 H183
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    3 C28  C34  C30
CONECT      C34    3 C29  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C29  C31  H30
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 N23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
END   
HET    189             84
HETNAM     189 N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUT
HETNAM   2 189 YL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]A
HETNAM   3 189 CETAMIDE
FORMUL      189    C33 H43 N3 O4 S1

RESIDUE   190     77
CONECT      C4     3 C3   C5   O9
CONECT      C3     3 C4   C8   C2
CONECT      C8     4 C3   H81  H82  H83
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   C7
CONECT      C7     4 C5   H71  H72  H73
CONECT      O9     2 C4   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C16  C23  H14
CONECT      C16    4 C14  C15 H161 H162
CONECT      C15    3 C16  C42  C46
CONECT      C42    3 C15  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT     BR17    1 C45
CONECT      C45    3 C44 BR17  C46
CONECT      C46    3 C15  C45  H46
CONECT      C23    4 C14  O38  C24  H23
CONECT      O38    2 C23  H38
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  S30  C26  H25
CONECT      S30    4 C25  O39  O40  C31
CONECT      O39    1 S30
CONECT      O40    1 S30
CONECT      C31    3 S30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  F37  C35
CONECT      F37    1 C34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT      H23    1 C23
CONECT      H38    1 O38
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    190             77
HETNAM     190 N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6
HETNAM   2 190 -METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE
FORMUL      190    C31 H37 Br1 F1 N1 O5 S1

RESIDUE   191     93
CONECT      C3     4 C2   H31 H32A H33A
CONECT      C2     4 C3   C1   H21 H22A
CONECT      C1     3 C2   O1   S4
CONECT      O1     1 C1
CONECT      S4     2 C1   C5
CONECT      C5     4 S4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  O15  C16  H14
CONECT      O15    2 C14  H15
CONECT      C16    4 C14  C17  C18  C19
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16  O20 H191 H192
CONECT      O20    2 C19  P21
CONECT      P21    4 O20  O22  O23  O24
CONECT      O22    2 P21  H22
CONECT      O23    1 P21
CONECT      O24    2 P21  P25
CONECT      O27    2 P25  H27
CONECT      P25    4 O24  O27  O26  O5'
CONECT      O26    1 P25
CONECT      O5'    2 P25  C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P28
CONECT      P28    4 O3'  O32  O31  O33
CONECT      O32    2 P28  H32
CONECT      O31    1 P28
CONECT      O33    2 P28  H33
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N29  H1'
CONECT      N29    3 C1'  C30  C36
CONECT      C30    3 N29  N34  H30
CONECT      N34    2 C30  C35
CONECT      C35    3 N34  C36  C40
CONECT      C36    3 N29  C35  N37
CONECT      N37    2 C36  C38
CONECT      C38    3 N37  N39  H38
CONECT      N39    3 C38  C40  H39
CONECT      C40    3 C35  N39  N41
CONECT      N41    3 C40 H411 H412
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT     H33A    1 C3
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT      H14    1 C14
CONECT      H15    1 O15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
xxCONECT      H22    1 O22
xxCONECT      H27    1 O27
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H30    1 C30
CONECT      H38    1 C38
CONECT      H39    1 N39
CONECT     H411    1 N41
CONECT     H412    1 N41
END   
HET    191             93
HETNAM     191 PROPIONYL COENZYME A
FORMUL      191    C24 H41 N7 O17 P3 S1 1+

RESIDUE   192     17
CONECT      N      3 CA   H    HN2
CONECT      O      1 C
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 O    CA   OXT
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     4 CB1  CB2  HG1  HG2
CONECT      CB2    4 CA   CG  HB21 HB22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HXT    1 OXT
END   
HET    192             17
HETNAM     192 1-AMINOCYCLOBUTANECARBOXLIC ACID
FORMUL      192    C5 H9 N1 O2

RESIDUE   193     28
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     4 CB   ND   HG2  HG1
CONECT      ND     3 CG   CE   HD
CONECT      CE     3 ND   OE   CZ
CONECT      OE     1 CE
CONECT      CZ     4 CE   CT   HZ2  HZ1
CONECT      CT     4 CZ   NH   HT2  HT1
CONECT      NH     3 CT   HH   HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG2    1 CG
CONECT      HG1    1 CG
CONECT      HD     1 ND
CONECT      HZ2    1 CZ
CONECT      HZ1    1 CZ
CONECT      HT2    1 CT
CONECT      HT1    1 CT
CONECT      HH     1 NH
CONECT      HH2    1 NH
CONECT      HXT    1 OXT
END   
HET    193             28
HETNAM     193 (2S)-4-(BETA-ALANYLAMINO)-2-AMINOBUTANOIC ACID
FORMUL      193    C7 H15 N3 O3

RESIDUE   194     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C1   C5   C10
CONECT      C10    3 C6   O1   O2
CONECT      O1     2 C10  HO1
CONECT      O2     1 C10
CONECT      C20    3 C5   O5   O4
CONECT      O5     2 C20  HO5
CONECT      O4     1 C20
CONECT      O3     2 C3   C31
CONECT      C31    3 O3   C34  C38
CONECT      C34    3 C31  C35  N1
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C31  C37  H38
CONECT      N1     3 C34  C44  HN1
CONECT      C44    3 N1   O6   C51
CONECT      O6     1 C44
CONECT      C51    3 C44  C53  C57
CONECT      C53    3 C51  C54  H53
CONECT      C54    3 C53  C55  N2
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C51  C56  H57
CONECT      N2     3 C54  O7   O8
CONECT      O7     1 N2
CONECT      O8     1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      HN1    1 N1
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
END   
HET    194             45
HETNAM     194 4-{2-[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID
FORMUL      194    C21 H14 N2 O8

RESIDUE   195     61
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C10  O2   O3
CONECT      O2     1 C13
CONECT      O3     2 C13  HO3
CONECT      C14    3 C9   O4   O5
CONECT      O4     1 C14
CONECT      O5     2 C14  HO5
CONECT      N1     3 C2   C15  HN1
CONECT      C15    3 N1   C16  O6
CONECT      C16    3 C15  C17  C21
CONECT      O6     1 C15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N4
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      N4     3 C18  O7   O8
CONECT      O7     1 N4
CONECT      O8     1 N4
CONECT      N2     3 C4   C22  HN2
CONECT      C22    3 N2   O9   C23
CONECT      O9     1 C22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N3
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      N3     3 C25  O10  O11
CONECT      O10    1 N3
CONECT      O11    1 N3
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HN1    1 N1
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HN2    1 N2
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    195             61
HETNAM     195 4-{2,4-BIS[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID
FORMUL      195    C28 H18 N4 O11

RESIDUE   196     31
CONECT      C1     3 C2   C6   O10
CONECT      C2     3 C1   C3   F11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O10    2 C1   H10
CONECT      F11    1 C2
CONECT      C12    3 C4   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  C23
CONECT      C16    3 C15  C17  C27
CONECT      C17    3 C12  C16  H17
CONECT      C20    3 C14  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O29
CONECT      C23    3 C15  C22  H23
CONECT      C27    2 C16  N28
CONECT      N28    1 C27
CONECT      O29    2 C22  H29
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 O10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H29    1 O29
END   
HET    196             31
HETNAM     196 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE
FORMUL      196    C17 H10 F1 N1 O2

RESIDUE   197     74
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C68
CONECT      C4     3 C3   C5   C71
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8  H71A  H72
CONECT      C8     4 C7   C9   N11  H8
CONECT      C9     3 C8   N10  O15
CONECT      N10    3 C9   C16  H10
CONECT      N11    3 C8   C12  H11
CONECT      C12    3 N11  C13  O14
CONECT      C13    4 C12 H131 H132 H133
CONECT      O14    1 C12
CONECT      O15    1 C9
CONECT      C16    4 N10  C17  C22  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C23
CONECT      C22    3 C16  N21  O25
CONECT      C23    4 N21  C24 H231 H232
CONECT      C24    3 C23  C46  C50
CONECT      O25    1 C22
CONECT      C46    3 C24  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  C55
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C24  C49  H50
CONECT      C55    3 C48  C56  C60
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C55  C59  H60
CONECT      C68    3 C3   O69  O70
CONECT      O69    2 C68  H69
CONECT      O70    1 C68
CONECT      C71    3 C4   O72  H71
CONECT      O72    1 C71
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H60    1 C60
xxCONECT      H69    1 O69
CONECT      H71    1 C71
END   
HET    197             74
HETSYN     197 RU82197
HETNAM     197 4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-
HETNAM   2 197 3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID
FORMUL      197    C32 H33 N3 O6

RESIDUE   198     43
CONECT      C16    3 C17  C15  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  F18  C19
CONECT      F18    1 C18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C15  H20
CONECT      C15    3 C16  C20  S14
CONECT      S14    4 C15  O14  O15  C13
CONECT      O14    1 S14
CONECT      O15    1 S14
CONECT      C13    4 S14  C11 H131 H132
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    3 C11  O10  N9
CONECT      O10    1 C10
CONECT      N9     3 C10  C1   HN9
CONECT      C1     3 N9   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C8   C3
CONECT      C8     2 C4   N8
CONECT      N8     1 C8
CONECT      C3     3 C2   C4   C7
CONECT      C7     4 C3   F7B  F7C  F7A
CONECT      F7B    1 C7
CONECT      F7C    1 C7
CONECT      F7A    1 C7
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN9    1 N9
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    198             43
HETSYN     198 (2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUORO
HETSYN   2 198 PHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE
HETNAM     198 R-BICALUTAMIDE
FORMUL      198    C18 H14 F4 N2 O4 S1

RESIDUE   199     55
CONECT      C01    3 C02  C09  H01
CONECT      C02    3 C01  C03  C15
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  C09
CONECT      N06    3 C05  C07  H06
CONECT      C07    3 N06  C08  H07
CONECT      C08    3 C07  C09  N10
CONECT      C09    3 C01  C05  C08
CONECT      N10    3 C08  C17  H10
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  N30
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C02  C14  C16
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 N10  O18  C23
CONECT      O18    1 C17
CONECT      C19    3 C20  C24  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C17  C22  C24
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C26  N30 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  C31
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C12  C25  C29
CONECT      C31    4 N27 H311 H312 H313
CONECT      H01    1 C01
CONECT      H03    1 C03
CONECT      H06    1 N06
CONECT      H07    1 C07
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    199             55
HETNAM     199 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-
HETNAM   2 199 B]PYRIDIN-3-YL}NICOTINAMIDE
FORMUL      199    C24 H24 N6 O1

RESIDUE   19A     37
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2   H31  H32  H33
CONECT      C4     3 N2   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   C7   N10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   N10  H9
CONECT      N10    3 C6   C9  HN10
CONECT      C12    3 C8   N13  C17
CONECT      N13    2 C12  N14
CONECT      N14    3 N13  C16 HN14
CONECT      C16    3 N14  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    19A             37
HETNAM     19A N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-
HETNAM   2 19A CARBOXAMIDE
FORMUL      19A    C16 H16 N4 O1

RESIDUE   1AA     61
CONECT      O1     1 C1
CONECT      C1     3 O1   N4   N2
CONECT      N4     2 C1   C9'
CONECT      C9'    3 N4   N3   C8'
CONECT      N3     3 C9' HN31 HN32
CONECT      C8'    3 C9'  C7'  H8'
CONECT      C7'    3 C8'  N2   H7'
CONECT      N2     3 C1   C7'  C2
CONECT      C2     4 N2   O2'  C3   H2
CONECT      O2'    2 C2   C5
CONECT      C3     4 C2   O4'  C4   H3
CONECT      O4'    2 C3   H4'
CONECT      C4     4 C3   O3'  C5   H4
CONECT      O3'    2 C4   H6
CONECT      C5     4 O2'  C4   C6   H5
CONECT      C6     4 C5   O2   H61  H62
CONECT      O2     2 C6   P1
CONECT      P1     4 O2   O1'  O9   O3
CONECT      O1'    1 P1
CONECT      O9     2 P1   HO9
CONECT      O3     2 P1   P2
CONECT      P2     4 O3   O8   O7   O4
CONECT      O8     1 P2
CONECT      O7     2 P2   HO7
CONECT      O4     2 P2   C7
CONECT      C7     4 O4   C8   H71  H72
CONECT      C8     4 C7   O5   H81  H82
CONECT      O5     2 C8   C9
CONECT      C9     3 O5   O6   C1'
CONECT      O6     1 C9
CONECT      C1'    3 C9   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H1
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  N1
CONECT      N1     3 C6' HN11 HN12
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H8'    1 C8'
CONECT      H7'    1 C7'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4'    1 O4'
CONECT      H4     1 C4
CONECT      H6     1 O3'
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      HO9    1 O9
xxCONECT      HO7    1 O7
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 C4'
CONECT      H5'    1 C5'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    1AA             61
HETNAM     1AA 5'-O-[({[(2-{[(2-AMINOPHENYL)CARBONYL]OXY}ETHYL)OXY]PHO
HETNAM   2 1AA SPHINATO}OXY)PHOSPHINATO]CYTIDINE
FORMUL      1AA    C18 H24 N4 O13 P2

RESIDUE   1AB     20
CONECT      O4     2 C4   HO4
CONECT      C4     4 O4   C3   C5   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     3 C2   C5   HN1
CONECT      C5     4 C4   N1   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      HO4    1 O4
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    1AB             20
HETNAM     1AB 1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL
FORMUL      1AB    C5 H11 N1 O3

RESIDUE   1AC     14
CONECT      C3     4 C4   C1   H31  H32
CONECT      C4     4 C3   C1   H41  H42
CONECT      C1     4 C3   C4   C2   N1
CONECT      C2     3 C1   O2   O1
CONECT      O2     2 C2   H2
CONECT      O1     1 C2
CONECT      N1     3 C1   H11  H12
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H2     1 O2
CONECT      H11    1 N1
CONECT      H12    1 N1
END   
HET    1AC             14
HETNAM     1AC 1-AMINOCYCLOPROPANECARBOXYLIC ACID
FORMUL      1AC    C4 H7 N1 O2

RESIDUE   1AD     44
CONECT      C2     4 C5   C6   N1   H2
CONECT      C3     4 C7   C8   N1   H3
CONECT      C4     3 C9   N1   O10
CONECT      C5     4 C2   C7   H51  H52
CONECT      C6     2 C2   C11
CONECT      C7     4 C3   C5   H71  H72
CONECT      C8     4 C3   N12  H81  H82
CONECT      C9     4 C4   C13  N14  H9
CONECT      N1     3 C2   C3   C4
CONECT      O10    1 C4
CONECT      C11    2 C6   C15
CONECT      N12    3 C8  H121 H122
CONECT      C13    4 C9   C16  C17  H13
CONECT      N14    3 C9  H141 H142
CONECT      C15    4 C11 H151 H152 H153
CONECT      C16    4 C13  C18 H161 H162
CONECT      C17    4 C13  C19 H171 H172
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C17  C18 H191 H192
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 C13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    1AD             44
HETNAM     1AD (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLI
HETNAM   2 1AD DIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
FORMUL      1AD    C15 H25 N3 O1

RESIDUE   1AE     24
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   HO5
CONECT      C6     3 C5   O7   H62
CONECT      O7     2 C6   P
CONECT      P      4 O7   O8   O9   O10
CONECT      O8     2 P    HO8
CONECT      O9     1 P
CONECT      O10    2 P   HO10
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO5    1 O5
CONECT      H62    1 C6
xxCONECT     HO10    1 O10
xxCONECT      HO8    1 O8
END   
HET    1AE             24
HETSYN     1AE 2,3-DIKETOHEXANE 1-PHOSPHATE
HETNAM     1AE (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE
FORMUL      1AE    C6 H11 O6 P1

RESIDUE   1AF     69
CONECT      C1     4 C2   C5   H34  H35
CONECT      C2     4 C1   C3   H37  H36
CONECT      C3     4 C2   C4   H39  H38
CONECT      C4     4 C3   C5   H41  H40
CONECT      C5     4 C1   C4   N6   H42
CONECT      N6     3 C5   C7   H43
CONECT      C7     4 N6   N8   C9   H7
CONECT      N8     3 C7   H44  H45
CONECT      C9     3 C7   C12  C10
CONECT      C12    3 C9   C13  H48
CONECT      C13    3 C12  C14  H49
CONECT      C10    3 C9   C11  H46
CONECT      C11    3 C10  C14  H47
CONECT      C14    3 C13  C11  C15
CONECT      C15    3 C14  C17  C16
CONECT      C17    3 C15  O18  H51
CONECT      O18    2 C17  C19
CONECT      C16    3 C15  C19  H50
CONECT      C19    3 O18  C16  C20
CONECT      C20    3 C19  C23  C21
CONECT      C23    3 C20  C24  H54
CONECT      C24    3 C23  C25  H55
CONECT      C21    3 C20  C22  H52
CONECT      C22    3 C21  C25  H53
CONECT      C25    3 C24  C22  C26
CONECT      C26    4 C25  N27  N28  H26
CONECT      N27    3 C26  H56  H57
CONECT      N28    3 C26  C29  H58
CONECT      C29    4 N28  C30  C33  H59
CONECT      C30    4 C29  C31  H60  H61
CONECT      C31    4 C30  C32  H62  H63
CONECT      C32    4 C31  C33  H64  H65
CONECT      C33    4 C29  C32  H67  H66
CONECT      H34    1 C1
CONECT      H35    1 C1
CONECT      H37    1 C2
CONECT      H36    1 C2
CONECT      H39    1 C3
CONECT      H38    1 C3
CONECT      H41    1 C4
CONECT      H40    1 C4
CONECT      H42    1 C5
CONECT      H43    1 N6
CONECT      H7     1 C7
CONECT      H44    1 N8
CONECT      H45    1 N8
CONECT      H48    1 C12
CONECT      H49    1 C13
CONECT      H46    1 C10
CONECT      H47    1 C11
CONECT      H51    1 C17
CONECT      H50    1 C16
CONECT      H54    1 C23
CONECT      H55    1 C24
CONECT      H52    1 C21
CONECT      H53    1 C22
CONECT      H26    1 C26
CONECT      H56    1 N27
CONECT      H57    1 N27
CONECT      H58    1 N28
CONECT      H59    1 C29
CONECT      H60    1 C30
CONECT      H61    1 C30
CONECT      H62    1 C31
CONECT      H63    1 C31
CONECT      H64    1 C32
CONECT      H65    1 C32
CONECT      H67    1 C33
CONECT      H66    1 C33
END   
HET    1AF             69
HETNAM     1AF 2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      1AF    C28 H36 N4 O1

RESIDUE   1AH     86
CONECT      C23    3 C24  C28  C22
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C33    3 C34  C38  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  BR
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C32    4 C33  N24 H321 H322
CONECT      C7     4 O8  H7C1 H7C2 H7C3
CONECT      C4     4 C1   N24 H4C1 H4C2
CONECT      O3     1 C30
CONECT      N1     3 C30  C41  H1
CONECT      C22    4 C23  C1  H221 H222
CONECT      O6     2 C1   H6
CONECT      O8     2 C7   C30
CONECT      C10    3 O11  N12  C1
CONECT      O11    1 C10
CONECT      N12    3 C10  C51  H12
CONECT      C51    4 N12  C52  C59  H51
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C59    4 C51  O60  C58  H59
CONECT      O60    2 C59  H60
CONECT      C30    3 O3   N1   O8
CONECT      C56    3 C57  C55  H56
CONECT      C58    4 C57  C59 H581 H582
CONECT      C41    4 N1   C42  C45  H41
CONECT      C42    4 C41  C43  C44  C86
CONECT      C43    4 C42 H431 H432 H433
CONECT      C1     4 C4   C22  O6   C10
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    3 C41  O46  N47
CONECT      N24    3 C32  C4   N47
CONECT      O46    1 C45
CONECT      N47    3 C45  N24  H47
CONECT      BR     1 C36
CONECT      C86    4 C42 H861 H862 H863
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H1     1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 O6
CONECT      H12    1 N12
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H59    1 C59
CONECT      H60    1 O60
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H47    1 N47
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT     H863    1 C86
END   
HET    1AH             86
HETNAM     1AH 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
FORMUL      1AH    C34 H41 Br1 N4 O6

RESIDUE   1AL     19
CONECT      C1     3 O2   N3   N4
CONECT      O2     1 C1
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C1   C8   HN4
CONECT      C5     3 O6   O7   C8
CONECT      O6     1 C5
CONECT      O7     1 C5
CONECT      C8     4 N4   C5   N12  H8
CONECT      C9     3 O10  N11  N12
CONECT      O10    1 C9
CONECT      N11    3 C9  H111 H112
CONECT      N12    3 C8   C9   H12
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H12    1 N12
END   
HET    1AL             19
HETSYN     1AL DIUREIDO-ACETATE
HETNAM     1AL ALLANTOATE ION
FORMUL      1AL    C4 H7 N4 O4 1-

RESIDUE   1AN     14
CONECT      C4     3 C5   C3   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C3     3 C4   C2   HC3
CONECT      C6     3 C5   C1   HC6
CONECT      C2     3 C3   C1   F2
CONECT      C1     3 C6   C2   N
CONECT      N      3 C1   HN1  HN2
CONECT      F2     1 C2
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    1AN             14
HETNAM     1AN 2-FLUOROANILINE
FORMUL      1AN    C6 H6 F1 N1

RESIDUE   1AP     38
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 N9   N7   H81
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6  HN61 HN62
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P    H1P
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H52  H51
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H11
CONECT      C2'    4 C1'  C3'  H21  H22
CONECT      C3'    4 C4'  C2'  O3'  H31
CONECT      O3'    2 C3' HO31
CONECT      OP3    2 P    H3P
CONECT      H81    1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
xxCONECT      H1P    1 OP1
CONECT      H52    1 C5'
CONECT      H51    1 C5'
CONECT      H4     1 C4'
CONECT      H11    1 C1'
CONECT      H21    1 C2'
CONECT      H22    1 C2'
CONECT      H31    1 C3'
CONECT     HO31    1 O3'
xxCONECT      H3P    1 OP3
END   
HET    1AP             38
HETNAM     1AP 2,6-DIAMINOPURINE NUCLEOTIDE
FORMUL      1AP    C10 H15 N6 O6 P1

RESIDUE   1AR     30
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   CC3  C4
CONECT      O3     2 C3   HO3
CONECT      CC3    4 C3  HM31 HM32 HM33
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CO4
CONECT      CME    4 CO4 HM41 HM42 HM43
CONECT      CO4    3 O4   CME  OC4
CONECT      OC4    1 CO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO3    1 O3
CONECT     HM31    1 CC3
CONECT     HM32    1 CC3
CONECT     HM33    1 CC3
CONECT      H4     1 C4
CONECT     HM41    1 CME
CONECT     HM42    1 CME
CONECT     HM43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    1AR             30
HETNAM     1AR 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO-HEXOP
HETNAM   2 1AR YRANOSE
FORMUL      1AR    C9 H16 O5

RESIDUE   1BA     41
CONECT      N1     3 C8   N2   HN1
CONECT      C4     3 C5   C17  C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C16
CONECT      C8     4 N1   C7   H81  H82
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  O2   C14
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 C4   C16  H17
CONECT      C1     4 C2  H11A H12A  H13
CONECT      C2     4 C4   C1   C3   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      N2     3 N1   C9   HN2
CONECT      C9     3 C10  N2   O1
CONECT      O1     1 C9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      O2     2 C13  HO2
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C7   C17  H16
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO2    1 O2
CONECT      H14    1 C14
CONECT      H16    1 C16
END   
HET    1BA             41
HETNAM     1BA 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE
FORMUL      1BA    C17 H20 N2 O2

RESIDUE   1BH     67
CONECT      C1     4 C21  O1   H11  H12
CONECT      C3     3 N1   O1   O2
CONECT      O4     1 C7
CONECT      O5     2 C9   HO5
CONECT      C7     3 O4   C6   N3
CONECT      C8     4 C9   N3   C81  H8
CONECT      C9     4 O5   C8   CC   H9
CONECT      C21    3 C1   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      N1     3 C3   C4   HN1
CONECT      C4     4 N1   C41  C5   H4
CONECT      C41    4 C4  H411 H412 H413
CONECT      C5     3 C4   O3   N2
CONECT      O3     1 C5
CONECT      N2     3 C5   CD   C6
CONECT      CD     4 N2   CG   HD1  HD2
CONECT      C6     4 C7   N2   C61  H6
CONECT      C61    4 C6   CG  H611 H612
CONECT      CG     4 CD   C61  HG1  HG2
CONECT      N3     3 C7   C8   HN3
CONECT      C81    4 C8   C82 H811 H812
CONECT      C82    3 C81  C83  C87
CONECT      C83    3 C82  C84  H83
CONECT      C87    3 C82  C86  H87
CONECT      C84    3 C83  C85  H84
CONECT      C86    3 C87  C85  H86
CONECT      C85    3 C84  C86  H85
CONECT      CC     4 C9   HC1  HC2  HC3
CONECT      O1     2 C1   C3
CONECT      C26    3 C21  C25  H26
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      O2     1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO5    1 O5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      H6     1 C6
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HN3    1 N3
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT      H83    1 C83
CONECT      H87    1 C87
CONECT      H84    1 C84
CONECT      H86    1 C86
CONECT      H85    1 C85
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HC3    1 CC
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    1BH             67
HETNAM     1BH N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL
FORMUL      1BH    C26 H33 N3 O5

RESIDUE   1BM     61
CONECT      O21    2 C17 HO21
CONECT      C17    3 O21  C13  C14
CONECT      C13    3 C17  C16  H13
CONECT      C16    3 C13  C15  H16
CONECT      C15    3 C16  C19  C11
CONECT      C19    4 C15 H191 H192 H193
CONECT      C14    3 C17  C11  H14
CONECT      C11    3 C15  C14  N3
CONECT      N3     3 C11  C2   HN3
CONECT      C2     3 N3   N1   C9
CONECT      N1     2 C2   C5
CONECT      C9     3 C2   C8   H9
CONECT      C8     3 C9   N10  N6
CONECT      N10    3 C8   C27 HN10
CONECT      C27    4 N10  C30 H271 H272
CONECT      C30    4 C27  N34 H301 H302
CONECT      N34    3 C30  C36  C35
CONECT      C36    4 N34  C42 H361 H362
CONECT      C42    4 C36 H421 H422 H423
CONECT      C35    4 N34  C38 H351 H352
CONECT      C38    4 C35 H381 H382 H383
CONECT      N6     2 C8   C5
CONECT      C5     3 N1   N6   N7
CONECT      N7     3 C5   C49  C50
CONECT      C49    3 N7   C54  C53
CONECT      C54    3 C49  C58  H54
CONECT      C53    3 C49  N51  C55
CONECT      N51    2 C53  C50
CONECT      C50    3 N7   N51  H50
CONECT      C55    3 C53  C56  H55
CONECT      C56    3 C55  C58  H56
CONECT      C58    3 C54  C56  H58
CONECT     HO21    1 O21
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H54    1 C54
CONECT      H50    1 C50
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H58    1 C58
END   
HET    1BM             61
HETNAM     1BM 3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]
HETNAM   2 1BM AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL
FORMUL      1BM    C24 H29 N7 O1

RESIDUE   1BN     22
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   N2   H2
CONECT      N1     3 C1   C3   C4
CONECT      C3     3 N1   N2   H3
CONECT      N2     2 C2   C3
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C8   H6
CONECT      C7     3 C5   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C8   C9   H10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    1BN             22
HETSYN     1BN 1-BENZYLIMIDAZOLE
HETNAM     1BN 1-BENZYL-1H-IMIDAZOLE
FORMUL      1BN    C10 H10 N2

RESIDUE   1BO     15
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   OH   H41  H42
CONECT      OH     2 C4   HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO     1 OH
END   
HET    1BO             15
HETSYN     1BO BUTAN-1-OL
HETNAM     1BO 1-BUTANOL
FORMUL      1BO    C4 H10 O1

RESIDUE   1BP     12
CONECT      BR     1 C1
CONECT      C1     4 BR   C2   H11  H12
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 C2   H31  H32  H33
CONECT      O2     2 C2  HO21
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT     HO21    1 O2
END   
HET    1BP             12
HETNAM     1BP 1-BROMOPROPANE-2-OL
FORMUL      1BP    C3 H7 Br1 O1

RESIDUE   1BY     29
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N2   H7
CONECT      N2     2 C7   C3
CONECT      C3     3 C4   N2   N1
CONECT      N1     3 C3   C2   HN1
CONECT      C2     4 N1   C1   H21  H22
CONECT      C1     4 C2   P1   P2   H1
CONECT      P1     4 C1   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      P2     4 C1   O4   O5   O6
CONECT      O4     2 P2   HO4
CONECT      O5     2 P2   HO5
CONECT      O6     1 P2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
END   
HET    1BY             29
HETNAM     1BY [2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC AC
HETNAM   2 1BY ID)
FORMUL      1BY    C7 H12 N2 O6 P2

RESIDUE   1C2     49
CONECT      O6     2 S1   HO6
CONECT      S1     4 O6   O4   O5   N3
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      N3     3 S1   C15  HN3
CONECT      C15    3 N3   C16  C14
CONECT      C16    3 C15  C1   H16
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C2
CONECT      C12    4 C13  N2  H121 H122
CONECT      N2     3 C12  C7   C4
CONECT      C7     3 N2   O3   O2
CONECT      O3     1 C7
CONECT      O2     2 C7   C8
CONECT      C8     4 O2   C11  C10  C9
CONECT      C11    4 C8  H111 H112 H113
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8   H91  H92  H93
CONECT      C4     4 N2   C5   C3   H4
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C6   HN1
CONECT      C6     4 N1   H61  H62  H63
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 C13  C3   C1
CONECT      C1     3 C16  C2   H1
CONECT      HO6    1 O6
CONECT      HN3    1 N3
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
END   
HET    1C2             49
HETNAM     1C2 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI
HETNAM   2 1C2 NOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
FORMUL      1C2    C16 H23 N3 O6 S1

RESIDUE   1C5     80
CONECT      C1     4 C2   C6   H11 H12A
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  N2   H9
CONECT      C10    3 C9   N1   O1
CONECT      C11    3 C12  N2   O2
CONECT      C12    4 C11  C13  N3   H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O3   O4
CONECT      C16    3 C17  N3   O5
CONECT      C17    4 C16  C18  N4   H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O4P
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C26  N4   O6
CONECT      C26    4 C25 H261 H262 H263
CONECT      N1     3 C10 HN11 HN12
CONECT      N2     3 C9   C11  HN2
CONECT      N3     3 C12  C16  HN3
CONECT      N4     3 C17  C25  HN4
CONECT      O1     1 C10
CONECT      O2     1 C11
CONECT      O3     1 C15
CONECT      O4     2 C15  HO4
CONECT      O5     1 C16
CONECT      O6     1 C25
CONECT      O4P    2 C22  P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    1C5             80
HETNAM     1C5 [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYL
HETNAM   2 1C5 METHYL]ALANINYL]-AMINE
FORMUL      1C5    C26 H39 N4 O10 P1

RESIDUE   1CA     54
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  C21  O20
CONECT      C21    4 C20  O21 H211 H212
CONECT      O3     1 C3
CONECT      O20    1 C20
CONECT      O21    2 C21  HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO     1 O21
END   
HET    1CA             54
HETSYN     1CA 4-PREGNEN-21-OL-3,20-DIONE; DOC; 21-HYDROXYPROGESTERONE
HETNAM     1CA DESOXYCORTICOSTERONE
FORMUL      1CA    C21 H30 O3

RESIDUE   1CB     17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C1     4 C2   C4   N2   H1
CONECT      C4     4 C1   C5   H41  H42
CONECT      C5     4 C4   C3   H51  H52
CONECT      C3     4 C2   C5   H31  H32
CONECT      N2     3 C1  HN21 HN22
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    1CB             17
HETNAM     1CB CYCLOPENTANAMINE
FORMUL      1CB    C5 H11 N1

RESIDUE   1CD     51
CONECT      C1     4 C6  H11A  H12 H13A
CONECT      N2     3 C3   C6   C30
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   C5   O12  H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   N2   C5   H6
CONECT      C7     3 C8   C9   N10
CONECT      C8     3 C7   C11  O12
CONECT      C9     3 C7   C13  N14
CONECT      N10    2 C7   C15
CONECT      C11    3 C8   C16  H11
CONECT      O12    2 C4   C8
CONECT      C13    3 C9   C16  H13
CONECT      N14    3 C9   C17  H14
CONECT      C15    3 N10  C17  C18
CONECT      C16    3 C11  C13  H16
CONECT      C17    3 N14  C15  O19
CONECT      C18    3 C15  C20  C21
CONECT      O19    1 C17
CONECT      C20    3 C18  C22  N23
CONECT      C21    3 C18  C24  H21
CONECT      C22    3 C20  C25  C26
CONECT      N23    3 C20  N27  H23
CONECT      C24    3 C21  C26  H24
CONECT      C25    3 C22  N27  O29
CONECT      C26    3 C22  C24  H26
CONECT      N27    3 N23  C25  C28
CONECT      C28    4 N27  C30 H281 H282
CONECT      O29    1 C25
CONECT      C30    4 N2   C28 H301 H302
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 N14
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT      H23    1 N23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    1CD             51
HETSYN     1CD 5H,10H-17,19-(IMINOMETHANO)-4,6:9,12-DIMETHANODIBENZ[B,
HETSYN   2 1CD F][1,4,8,9,12]OXATETRAAZACYCLOPENTADECINE-20,23-DIONE,7
HETSYN   3 1CD ,8,11,12-TETRAHYDRO-10-METHYL-,(10R,12S)
HETNAM     1CD (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYC
HETNAM   2 1CD LO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,
HETNAM   3 1CD 4,6,17(25),18,20-HEPTAENE-23,26-DIONE
FORMUL      1CD    C22 H21 N5 O3

RESIDUE   1CM     34
CONECT      O23    1 C22
CONECT      C22    3 O23  C31  N21
CONECT      C31    4 C22  C36  C32  H31
CONECT      C36    4 C31  C35 H361 H362
CONECT      C35    4 C36 H351 H352 H353
CONECT      C33    3 C32  C11  H33
CONECT      C32    3 C31  C33  C10
CONECT      C41    3 C42  C10  H41
CONECT      C42    3 C41  C11  H42
CONECT      N21    3 C22  C14  H21
CONECT      C14    3 N21  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C11    3 C33  C42  H11
CONECT      C16    3 C15  N11  H16
CONECT      N11    2 C16  C12
CONECT      C12    3 N11  C13  H12
CONECT      C10    3 C32  C41  H10
CONECT      C13    3 C14  C12  H13
CONECT      H31    1 C31
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H33    1 C33
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H21    1 N21
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H13    1 C13
END   
HET    1CM             34
HETNAM     1CM (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE
FORMUL      1CM    C15 H16 N2 O1

RESIDUE   1CN     29
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     2 N3   C1
CONECT      N3     2 N2   C2
CONECT      S2     2 C1   C2
CONECT      C1     3 S1   N2   S2
CONECT      C2     3 N3   S2   N4
CONECT      N4     3 C2   S3   HN4
CONECT      S3     4 N4   O3   O4   C3
CONECT      O3     1 S3
CONECT      O4     1 S3
CONECT      C4     3 C5   C3   H4
CONECT      C8     3 C6   C3   H8
CONECT      C5     3 C4   C7   F
CONECT      C7     3 C5   C6   N5
CONECT      C6     3 C8   C7   CL
CONECT      C3     3 S3   C4   C8
CONECT      F      1 C5
CONECT      CL     1 C6
CONECT      N5     3 C7  HN51 HN52
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN4    1 N4
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    1CN             29
HETNAM     1CN 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,
HETNAM   2 1CN 3,4-THIADIAZOLE-2-SULFONAMIDE
FORMUL      1CN    C8 H7 Cl1 F1 N5 O4 S3

RESIDUE   1CP     92
CONECT      O18    2 C43  H18
CONECT      C43    3 O18  O28  C42
CONECT      O28    1 C43
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C8  H411 H412
CONECT      C8     3 C41  C7   C9
CONECT      C7     3 C8   C7A  C6
CONECT      C7A    4 C7  H7A1 H7A2 H7A3
CONECT      C9     3 C8   C10  N22
CONECT      C10    4 C9   C11 H101 H102
CONECT      N22    3 C9   C6   H22
CONECT      C6     3 C7   N22  C5
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   N21  C3
CONECT      N21    3 C4   C1   H21
CONECT      C3     3 C4   C31  C2
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  O23  O13
CONECT      O23    1 C33
CONECT      O13    2 C33  H13
CONECT      C2     3 C3   C2A  C1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C1     3 N21  C2   C20
CONECT      C20    4 C1   C19 H201 H202
CONECT      C19    3 C20  N24  C18
CONECT      N24    3 C19  C16  H24
CONECT      C18    3 C19  C61  C17
CONECT      C61    4 C18  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    3 C62  O1R  O2R
CONECT      O1R    2 C63  H1R
CONECT      O2R    1 C63
CONECT      C17    3 C18  C86  C16
CONECT      C86    4 C17 H861 H862 H863
CONECT      C16    3 N24  C17  C15
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    3 C15  N23  C13
CONECT      N23    3 C14  C11  H23
CONECT      C11    3 C10  N23  C12
CONECT      C12    3 C11  C81  C13
CONECT      C81    4 C12 H811 H812 H813
CONECT      C13    3 C14  C12  C91
CONECT      C91    4 C13  C92 H911 H912
CONECT      C92    4 C91  C53 H921 H922
CONECT      C53    3 C92  O2M  O1M
CONECT      O2M    1 C53
CONECT      O1M    2 C53  H1M
CONECT      H18    1 O18
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H22    1 N22
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H21    1 N21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
xxCONECT      H13    1 O13
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H24    1 N24
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
xxCONECT      H1R    1 O1R
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT     H863    1 C86
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H23    1 N23
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
xxCONECT      H1M    1 O1M
END   
HET    1CP             92
HETNAM     1CP COPROPORPHYRIN I
FORMUL      1CP    C36 H44 N4 O8

RESIDUE   1CS     35
CONECT      C5'    4 O4' H5'1 H5'2 H5'3
CONECT      O4'    2 C5'  C4'
CONECT      C4'    3 O4'  N5'  N3'
CONECT      N5'    2 C4'  C6'
CONECT      C6'    3 N5'  C7'  N1'
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  N10  N3'
CONECT      N10    3 C2'  C9   H10
CONECT      C9     3 N10  O9   N8
CONECT      O9     1 C9
CONECT      N8     3 C9   S7   HN8
CONECT      S7     4 N8   O7A  O7B  C2
CONECT      O7A    1 S7
CONECT      O7B    1 S7
CONECT      C2     3 S7   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6  CL11
CONECT      N3'    2 C4'  C2'
CONECT     CL11    1 C1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT      H10    1 N10
CONECT      HN8    1 N8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    1CS             35
HETNAM     1CS 1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-
HETNAM   2 1CS TRIAZIN-2-YL)UREA
FORMUL      1CS    C12 H12 Cl1 N5 O4 S1

RESIDUE   1CU      4
CONECT      CU     1 O1
CONECT      O1     3 CU  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    1CU              4
HETNAM     1CU COPPER ION, 1 WATER COORDINATED
FORMUL      1CU    Cu1 H2 O1 2+

RESIDUE   1DA     33
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   C1
CONECT      N6     3 C6  HN61 HN62
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    1DA             33
HETNAM     1DA 1-DEAZA-ADENOSINE
FORMUL      1DA    C11 H14 N4 O4

RESIDUE   1DB     36
CONECT      O3     1 S
CONECT      S      4 O3   O1   O2   C1
CONECT      O1     2 S    H1
CONECT      O2     1 S
CONECT      C1     4 S    C2  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9  H101 H102 H103
CONECT      H1     1 O1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    1DB             36
HETSYN     1DB DECANE-1-SULFONIC ACID
HETNAM     1DB 1-DECANE-SULFONIC-ACID
FORMUL      1DB    C10 H22 O3 S1

RESIDUE   1DG     89
CONECT      CAT    3 CAR  CBN  HAT
CONECT      CAR    3 CAT  NAZ  HAR
CONECT      NAZ    2 CAR  CAS
CONECT      CAS    3 NAZ  CAU  HAS
CONECT      CAU    3 CAS  CBN  HAU
CONECT      CBN    3 CAT  CAU  CBK
CONECT      CBK    3 CBN  OAD  CBT
CONECT      OAD    1 CBK
CONECT      CBT    4 CBK  CBL  CAO  HBT
CONECT      CBL    3 CBT  CAQ  CBJ
CONECT      CAQ    3 CBL  NBZ  HAQ
CONECT      CBJ    3 CBL  OAC  NAA
CONECT      OAC    1 CBJ
CONECT      NAA    3 CBJ HAA1 HAA2
CONECT      CAO    3 CBT  CAP  HAO
CONECT      CAP    3 CAO  NBZ  HAP
CONECT      NBZ    3 CAQ  CAP  C1'
CONECT      C1'    4 NBZ  O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PCC
CONECT      PCC    4 O5'  OAM  OAF  OBI
CONECT      OAM    2 PCC  HAM
CONECT      OAF    1 PCC
CONECT      OBI    2 PCC  PCD
CONECT      PCD    4 OBI  OAN  OAG  OBE
CONECT      OAN    2 PCD  HAN
CONECT      OAG    1 PCD
CONECT      OBE    2 PCD  CAY
CONECT      CAY    4 OBE  CBV HAY1 HAY2
CONECT      CBV    4 CAY  OBG  CBS  HBV
CONECT      OBG    2 CBV  CBY
CONECT      CBS    4 CBV  OAJ  CBW  HBS
CONECT      OAJ    2 CBS  HAJ
CONECT      CBW    4 CBS  OBH  CBY  HBW
CONECT      OBH    2 CBW  PCB
CONECT      PCB    4 OBH  OAK  OAL  OAE
CONECT      OAK    2 PCB  HAK
CONECT      OAL    2 PCB  HAL
CONECT      OAE    1 PCB
CONECT      CBY    4 OBG  CBW  N9   HBY
CONECT      N9     3 CBY  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT      HAT    1 CAT
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAU    1 CAU
CONECT      HBT    1 CBT
CONECT      HAQ    1 CAQ
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HAM    1 OAM
xxCONECT      HAN    1 OAN
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HBV    1 CBV
CONECT      HBS    1 CBS
CONECT      HAJ    1 OAJ
CONECT      HBW    1 CBW
xxCONECT      HAK    1 OAK
xxCONECT      HAL    1 OAL
CONECT      HBY    1 CBY
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    1DG             89
HETNAM     1DG (4R)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOT
HETNAM   2 1DG IDE
FORMUL      1DG    C27 H33 N8 O18 P3

RESIDUE   1DM     75
CONECT      C21    4 C22  N20 H211 H212
CONECT      C22    4 C21  O22 H221 H222
CONECT      O22    2 C22  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  N20 H241 H242
CONECT      N20    3 C21  C24  C20
CONECT      C20    4 N20  C19 H201 H202
CONECT      C19    4 C20  C30  N18  H19
CONECT      C30    4 C19  N19 H301 H302
CONECT      N19    3 C30  C25  C28
CONECT      C25    4 N19  C26 H251 H252
CONECT      C26    4 C25  O23 H261 H262
CONECT      O23    2 C26  C27
CONECT      C27    4 O23  C28 H271 H272
CONECT      C28    4 N19  C27 H281 H282
CONECT      N18    3 C19  C13  H18
CONECT      C13    3 N18  O17  C11
CONECT      O17    1 C13
CONECT      C11    3 C13  C12  C10
CONECT      C12    3 C11  C7   H12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N14  C8
CONECT      N14    3 C9   O15  O16
CONECT      O15    1 N14
CONECT      O16    1 N14
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C12  C8   O1
CONECT      O1     2 C7   C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H19    1 C19
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H18    1 N18
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    1DM             75
HETNAM     1DM N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NIT
HETNAM   2 1DM RO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN
HETNAM   3 1DM -2-YLOXY)-BENZAMIDE
FORMUL      1DM    C24 H36 N4 O11

RESIDUE   1DO     39
CONECT      O2S    2 C1   H2S
CONECT      C1     4 O2S  C2  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      H2S    1 O2S
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    1DO             39
HETNAM     1DO 1-DODECANOL
FORMUL      1DO    C12 H26 O1

RESIDUE   1EM     81
CONECT      O11    1 C11
CONECT      C11    3 O11  C12  O41
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      O21    1 C21
CONECT      C21    3 O21  C22  O42
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      C41    4 O41  C42 H411 H412
CONECT      O41    2 C11  C41
CONECT      C42    4 C41  O42  C43  H42
CONECT      O42    2 C21  C42
CONECT      C43    4 C42  O43 H431 H432
CONECT      O43    2 C43 HO43
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HO43    1 O43
END   
HET    1EM             81
HETNAM     1EM (1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE
FORMUL      1EM    C26 H50 O5

RESIDUE   1FH     87
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  CG
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      C2C    4 C1C  CMC  C3C  H2C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    4 C4C  C2C  CAC  H3C
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      CG     3 CHC  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      H2C    1 C2C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      H3C    1 C3C
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H1D    1 O1D
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    1FH             87
HETNAM     1FH 12-PHENYLHEME
FORMUL      1FH    C40 H38 Fe1 N4 O4 2+

RESIDUE   1FL     26
CONECT      FAT    1 CAN
CONECT      CAN    3 FAT  CAM  CAO
CONECT      CAM    3 CAN  CAF  HAM
CONECT      CAF    3 CAM  FAE  CAG
CONECT      FAE    1 CAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAO  HAH
CONECT      CAO    3 CAN  CAH  CAP
CONECT      CAP    3 CAO  CAI  CAQ
CONECT      CAI    3 CAP  CAJ  HAI
CONECT      CAJ    3 CAI  CAC  CAK
CONECT      CAC    3 CAJ  OAD  OAB
CONECT      OAD    2 CAC  HAD
CONECT      OAB    1 CAC
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAK  HAR
CONECT      CAK    3 CAJ  CAR  OAL
CONECT      OAL    2 CAK  HAL
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
xxCONECT      HAD    1 OAD
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAL    1 OAL
END   
HET    1FL             26
HETNAM     1FL 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID
FORMUL      1FL    C13 H8 F2 O3

RESIDUE   1GL     25
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CME
CONECT      CME    4 O4  HM41 HM42 HM43
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     HM41    1 CME
CONECT     HM42    1 CME
CONECT     HM43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    1GL             25
HETNAM     1GL 4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE
FORMUL      1GL    C7 H14 O4

RESIDUE   1GN     25
CONECT      C2     4 C3   C1   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O5     2 C1   C5
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C2  HN21 HN22
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    1GN             25
HETNAM     1GN 2-DEOXY-2-AMINOGALACTOSE
FORMUL      1GN    C6 H13 N1 O5

RESIDUE   1GP     19
CONECT      C3     4 C2   O2   H31  H32
CONECT      O3     2 C2   HO3
CONECT      C2     4 C3   O3   C1   H2
CONECT      O2     2 C3   HO2
CONECT      C1     4 C2   O1P  H11  H12
CONECT      O1P    2 C1   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      O4P    2 P   HO4P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO3P    1 O3P
xxCONECT     HO4P    1 O4P
END   
HET    1GP             19
HETNAM     1GP SN-GLYCEROL-1-PHOSPHATE
FORMUL      1GP    C3 H9 O6 P1

RESIDUE   1IG     55
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  S1
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      S1     2 C9   C14
CONECT      C14    4 S1   C15  C21  C20
CONECT      C15    3 C14  N5   O4
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  N6  H171 H172
CONECT      N6     3 C17  C13  HN6
CONECT      C13    3 N6   C19  O1
CONECT      C19    4 C13 H191 H192 H193
CONECT      C21    4 C14 H211 H212 H213
CONECT      C20    4 C14 H201 H202 H203
CONECT      O4     1 C15
CONECT      O1     1 C13
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN6    1 N6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    1IG             55
HETNAM     1IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHY
HETNAM   2 1IG L-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACET
HETNAM   3 1IG AMIDE
FORMUL      1IG    C20 H26 N6 O2 S1

RESIDUE   1IN     96
CONECT      C1     4 C2   N1  H11A  H12
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     3 C2   O1   N2
CONECT      O4     2 C23  HO4
CONECT      O5     1 C31
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C9   N3   H81  H82
CONECT      C9     4 C8   N1   H91  H92
CONECT      C10    4 C11  N3  H101 H102
CONECT      C11    4 C10  C12  O2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  O3   N4
CONECT      C22    4 C30  N4   C23  H22
CONECT      C24    4 C23  C25 H241 H242
CONECT      C27    4 C26  C28 H271 H272
CONECT      C30    4 C22  C25  C29  H30
CONECT      C31    3 O5   N1   C26
CONECT      C32    3 C33  C28  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  N5   H34
CONECT      C35    3 C28  N5   H35
CONECT      N1     3 C1   C9   C31
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C7   N2   C5   C6
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      N3     3 C2   C8   C10
CONECT      O2     2 C11  HO2
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  H18
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  HN4
CONECT      C23    4 O4   C22  C24  H23
CONECT      C25    4 C24  C30 H251 H252
CONECT      C29    4 C30 H291 H292 H293
CONECT      C26    4 C27  C31 H261 H262
CONECT      C28    3 C27  C32  C35
CONECT      N5     2 C34  C35
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO2    1 O2
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN4    1 N4
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    1IN             96
HETSYN     1IN L-738,317
HETNAM     1IN 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL
HETNAM   2 1IN )5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZI
HETNAM   3 1IN NE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE
FORMUL      1IN    C35 H51 N5 O5

RESIDUE   1IQ     40
CONECT      C5'    3 C6'  CA'  C4'
CONECT      C6'    3 C5'  C7'  N1'
CONECT      C7'    3 C6'  C8'  H7'
CONECT      C8'    3 C7'  C9'  H8'
CONECT      C9'    3 C8'  CA'  H9'
CONECT      CA'    3 C5'  C9' H10'
CONECT      N1'    2 C6'  C2'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  CB'
CONECT      C2'    3 N1'  C3'  C2
CONECT      CB'    3 C3'  OC'  OD'
CONECT      OC'    2 CB' H12'
CONECT      OD'    1 CB'
CONECT      N3     2 C2   C4
CONECT      C2     3 C2'  N3   N1
CONECT      N1     3 C2   C5   HN1
CONECT      C5     3 N1   C4   O6
CONECT      C4     4 N3   C5   C8   C7
CONECT      O6     1 C5
CONECT      C8     4 C4   C10  C9   H8
CONECT      C7     4 C4   H71  H72  H73
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8   H91  H92  H93
CONECT      H7'    1 C7'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT     H10'    1 CA'
CONECT      H4'    1 C4'
xxCONECT     H12'    1 OC'
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    1IQ             40
HETSYN     1IQ IMAZAQUIN
HETNAM     1IQ 2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2
HETNAM   2 1IQ -YL)QUINOLINE-3-CARBOXYLIC ACID
FORMUL      1IQ    C17 H17 N3 O3

RESIDUE   1LG     50
CONECT      C4     4 C1   C9   H41  H42
CONECT      C5     3 C2   S7   N10
CONECT      C6     2 C2   N11
CONECT      C8     4 C3   C12  H81  H82
CONECT      C13    3 N10  C14  O15
CONECT      C17    3 C14  C19 CL20
CONECT      C22    3 C18  C19 CL26
CONECT      C28    4 N23  C30 H281 H282
CONECT      C1     3 C4   C2   C3
CONECT      C2     3 C5   C6   C1
CONECT      C3     3 C8   C1   S7
CONECT      S7     2 C5   C3
CONECT      C9     4 C4   C12  H91  H92
CONECT      N10    3 C5   C13  H10
CONECT      N11    1 C6
CONECT      C12    4 C8   C9  H121 H122
CONECT      C14    3 C13  C17  C16
CONECT      O15    1 C13
CONECT      C16    3 C14  C18  H16
CONECT      C18    3 C22  C16  S21
CONECT      C19    3 C17  C22  H19
CONECT     CL20    1 C17
CONECT      S21    4 C18  N23  O24  O25
CONECT      N23    3 C28  S21  C27
CONECT      O24    1 S21
CONECT      O25    1 S21
CONECT     CL26    1 C22
CONECT      C27    4 N23  C29 H271 H272
CONECT      C29    4 C27  O31 H291 H292
CONECT      C30    4 C28  O31 H301 H302
CONECT      O31    2 C29  C30
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    1LG             50
HETNAM     1LG 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHE
HETNAM   2 1LG N-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE
FORMUL      1LG    C20 H19 Cl2 N3 O4 S2

RESIDUE   1LP     20
CONECT      O2     1 C1
CONECT      C1     3 O2   C2  H1C1
CONECT      C2     4 C1   C3   C1'  H2
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      C1'    3 C2   C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT     H1C1    1 C1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
END   
HET    1LP             20
HETSYN     1LP (2S)-2-PHENYLPROPANAL
HETNAM     1LP TRANYLCYPROMINE
FORMUL      1LP    C9 H10 O1

RESIDUE   1LU     21
CONECT      OS     2 CA   HOS
CONECT      CA     4 OS   C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      OXT    2 C    HXT
CONECT      HOS    1 OS
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    1LU             21
HETSYN     1LU LEUCINE - ESTER MODIFICATION AT N TERMINUS
HETNAM     1LU 4-METHYL-PENTANOIC ACID-2-OXYL GROUP
FORMUL      1LU    C6 H12 O3

RESIDUE   1MA     42
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     4 C5   N6   N1   H6
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     3 C6   CM1  C2
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT      H2     1 C2
END   
HET    1MA             42
HETNAM     1MA 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      1MA    C11 H18 N5 O7 P1

RESIDUE   1MC     16
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N4   C5
CONECT      N1     3 CN1  C2   C6
CONECT      CN1    4 N1   H11  H12  H13
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      H11    1 CN1
CONECT      H12    1 CN1
CONECT      H13    1 CN1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    1MC             16
HETNAM     1MC 1-METHYLCYTOSINE
FORMUL      1MC    C5 H7 N3 O1

RESIDUE   1MG     41
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   CM1  C2
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    1MG             41
HETNAM     1MG 1N-METHYLGUANOSINE-5'-MONOPHOSPHATE
FORMUL      1MG    C11 H16 N5 O8 P1

RESIDUE   1MM     41
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C11
CONECT      C2     3 C1   C3   S7
CONECT      C3     3 C4   C2   H3
CONECT      S7     4 C2   N8   O7A  O7B
CONECT      N8     3 S7   C9   HN8
CONECT      C9     3 N8   N10  O9
CONECT      N10    3 C9   C2'  H10
CONECT      C2'    3 N10  N1'  N3'
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 N1'  N5'  C7'
CONECT      N5'    2 C6'  C4'
CONECT      C4'    3 N5'  N3'  O4'
CONECT      N3'    2 C2'  C4'
CONECT      O7A    1 S7
CONECT      O7B    1 S7
CONECT      O9     1 C9
CONECT      C11    3 C1   O12  O11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      O11    1 C11
CONECT      O4'    2 C4'  C5'
CONECT      C5'    4 O4' H5'1 H5'2 H5'3
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      HN8    1 N8
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
END   
HET    1MM             41
HETSYN     1MM METSULFURON METHYL
HETNAM     1MM METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMI
HETNAM   2 1MM NO]CARBONYL}AMINO)SULFONYL]BENZOATE
FORMUL      1MM    C14 H15 N5 O6 S1

RESIDUE   1MZ     13
CONECT      N1     3 C2   C5   CM1
CONECT      C2     3 N1   N3   H2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
END   
HET    1MZ             13
HETNAM     1MZ 1-METHYLIMIDAZOLE
FORMUL      1MZ    C4 H7 N2 1+

RESIDUE   1N1     59
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   S
CONECT      C3     3 C2   N2   O
CONECT      N6     3 C20  C17  C18
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C4
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 C12  N    N4
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N3   N5
CONECT      C14    3 C15  N3   N4
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 N5   C17 H161 H162
CONECT      C19    4 N5   C18 H191 H192
CONECT      C20    4 N6   C21 H201 H202
CONECT      C21    4 C20  O1  H211 H212
CONECT      N      3 C11  C    HN
CONECT      C      3 N    N1   S
CONECT      N1     2 C1   C
CONECT      S      2 C2   C
CONECT      N2     3 C3   C4   HN2
CONECT      C4     3 C9   N2   C5
CONECT      C5     3 C4   C6   CL
CONECT      C6     3 C7   C5   H6
CONECT      CL     1 C5
CONECT      O      1 C3
CONECT      N3     2 C13  C14
CONECT      N4     2 C11  C14
CONECT      N5     3 C13  C16  C19
CONECT      C17    4 N6   C16 H171 H172
CONECT      C18    4 N6   C19 H181 H182
CONECT      O1     2 C21  HO1
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN     1 N
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HO1    1 O1
END   
HET    1N1             59
HETNAM     1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PI
HETNAM   2 1N1 PERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOL
HETNAM   3 1N1 E-5-CARBOXAMIDE
FORMUL      1N1    C22 H26 Cl1 N7 O2 S1

RESIDUE   1N8     72
CONECT      C22    3 C23  C24  H22
CONECT      C23    3 C22  C11  H23
CONECT      C11    3 C23  C14  C12
CONECT      C14    3 C11  N3   O1
CONECT      N3     3 C14  C15  HN3
CONECT      C15    3 N3   C20  C16
CONECT      C20    3 C15  C19  N4
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  C21
CONECT      C16    3 C15  C17  H16
CONECT      C21    4 C17  F1   F2   F3
CONECT      F1     1 C21
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      O1     1 C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C24  C8
CONECT      C24    3 C22  C13  C25
CONECT      C25    4 C24 H251 H252 H253
CONECT      N4     3 C20  C26  HN4
CONECT      C26    3 N4   C27  O2
CONECT      C27    4 C26  N6  H271 H272
CONECT      N6     3 C27  C28  C29
CONECT      C28    4 N6   C30 H281 H282
CONECT      C29    4 N6   C5  H291 H292
CONECT      C30    4 C28 H301 H302 H303
CONECT      C5     4 C29  H51  H52  H53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   N5   C10
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N2
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C13  C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   H10
CONECT      N2     3 C6   C1   HN2
CONECT      C1     4 N2   H11 H12A  H13
CONECT      O2     1 C26
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HN4    1 N4
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HN2    1 N2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
END   
HET    1N8             72
HETSYN     1N8 AMINOQUINAZOLINE 36
HETNAM     1N8 N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHEN
HETNAM   2 1N8 YL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMID
HETNAM   3 1N8 E
FORMUL      1N8    C30 H31 F3 N6 O2

RESIDUE   1N9     96
CONECT      C13    3 N1   N3   N4
CONECT      N1     2 C13  C19
CONECT      C19    3 N1   C20  N6
CONECT      C20    3 C19  C5   H20
CONECT      C5     3 C20  N3   H5
CONECT      N3     2 C13  C5
CONECT      N4     3 C13  C9   HN4
CONECT      C9     3 N4   C18  C24
CONECT      N6     3 C19  C10  C12
CONECT      C10    3 N6   C11  C14
CONECT      C11    3 C10  C17  O4
CONECT      C12    3 N6   O1   O2
CONECT      C14    3 C10  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C11  C16  H17
CONECT      C18    3 C9   C21  H18
CONECT      C21    3 C18  C22  O7
CONECT      C22    3 C21  C23  O5
CONECT      C23    3 C22  C24  O6
CONECT      C24    3 C9   C23  H24
CONECT      O1     2 C12  C25
CONECT      C25    3 O1   C26  C30
CONECT      C26    3 C25  C27  C32
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  C31
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C26 H321 H322 H323
CONECT      O6     2 C23  C33
CONECT      C33    4 O6  H331 H332 H333
CONECT      O2     1 C12
CONECT      O3     2 C16  C37
CONECT      O4     2 C11  C36
CONECT      C36    4 O4  H361 H362 H363
CONECT      C37    4 O3  H371 H372 H373
CONECT      O5     2 C22  C7
CONECT      C7     4 O5   C8   H71  H72
CONECT      C8     4 C7   C35  H81  H82
CONECT      C35    4 C8   N5  H351 H352
CONECT      O7     2 C21  C34
CONECT      C34    4 O7  H341 H342 H343
CONECT      C1     4 N2   C6   H11  H12
CONECT      N2     3 C1   C3   C2
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C35  C4   C6
CONECT      C6     4 C1   N5   H61  H62
CONECT      C2     4 N2   H21  H22  H23
CONECT      H20    1 C20
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    1N9             96
HETNAM     1N9 2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPER
HETNAM   2 1N9 AZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMET
HETNAM   3 1N9 HOXYPHENYL)CARBAMATE
FORMUL      1N9    C37 H46 N6 O7

RESIDUE   1NA     33
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      CM     4 O1   HM1  HM2  HM3
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   CM
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    1NA             33
HETSYN     1NA 1NA
HETNAM     1NA N-ACETYL-O-METHYL-D-GLUCOSAMINE
FORMUL      1NA    C9 H17 N1 O6

RESIDUE   1NB     28
CONECT      C7     4 C8   C27  C30  H7
CONECT      C8     4 C7   C9   C29  H8
CONECT      C9     4 C8   C26  H91  H92
CONECT      C17    3 C27  C19  H17
CONECT      O5     1 C30
CONECT      O4     2 C29  HO4
CONECT      C26    4 C9   C28 H261 H262
CONECT      C29    4 C8   O4   C28  H29
CONECT      C27    4 C7   C17 H271 H272
CONECT      C28    4 C26  C29 H281 H282
CONECT      C19    3 C17 H191 H192
CONECT      C30    3 C7   O5   H30
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H17    1 C17
CONECT      HO4    1 O4
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H30    1 C30
END   
HET    1NB             28
HETSYN     1NB GR143783
HETNAM     1NB 2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL
FORMUL      1NB    C10 H16 O2

RESIDUE   1NH     65
CONECT      C4     4 C1   H41  H42  H43
CONECT      C1     3 C4   C3   C2
CONECT      C3     4 C1   C5   H31  H32
CONECT      C5     4 C3   C7   H51  H52
CONECT      C7     3 C5   C6   H7
CONECT      C6     3 C7   C8   C9
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   O8   H91  H92
CONECT      O8     2 C9   C11
CONECT      C11    4 O8   C17 H111 H112
CONECT      C17    3 C11  C18  C16
CONECT      C18    3 C17  C12  H18
CONECT      C12    3 C18  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C16  C15
CONECT      C16    3 C17  C14  H16
CONECT      C15    3 C14  O9   C19
CONECT      O9     1 C15
CONECT      C19    3 C15  C24  C20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      C2     3 C1   C10  H2
CONECT      C10    4 C2   O3  H101 H102
CONECT      O3     2 C10  P2
CONECT      P2     4 O3   O7   O1   O2
CONECT      O7     1 P2
CONECT      O1     2 P2   HO1
CONECT      O2     2 P2   P1
CONECT      P1     4 O2   O4   O5   O6
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 P1   HO6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT      HO1    1 O1
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    1NH             65
HETNAM     1NH (2E,6E)-8-[(3-BENZOYLBENZYL)OXY]-3,7-DIMETHYLOCTA-2,6-D
HETNAM   2 1NH IENYL TRIHYDROGEN DIPHOSPHATE
FORMUL      1NH    C24 H30 O9 P2

RESIDUE   1NI    116
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     3 C1   O3   N4
CONECT      C7     3 C8   C11  C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C10  C11  C14
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C14  C15  H16
CONECT      C20    4 C21  N19  C23  H20
CONECT      C21    3 C20  N26  O22
CONECT      C24    4 C23 H241 H242 H243
CONECT      N26    3 C21  C27  HNQ
CONECT      C27    4 N26  C32  C28  H27
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C27  C33  O34  H32
CONECT      C33    4 C32  C35 H331 H332
CONECT      C35    3 C33  O36  N37
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   C17  H5
CONECT      C6     4 C7   C5   H61  H62
CONECT      C17    3 C5   O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C20  C17  HNJ
CONECT      O22    1 C21
CONECT      C23    4 C20  C24  C25  H23
CONECT      C25    4 C23 H251 H252 H253
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C30  C31  C28  H29
CONECT      O34    2 C32  HOY
CONECT      O36    1 C35
CONECT      N37    3 C35  C38  HN3
CONECT      C38    4 N37  C39  C41  H38
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    3 C38  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  HN'
CONECT      C44    4 N43  C45  C56  H44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    3 C45  C47  C50
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C51  H49
CONECT      C50    3 C46  C51  C52
CONECT      C51    3 C49  C50  C53
CONECT      C52    3 C50  C54  H52
CONECT      C53    3 C51  C55  H53
CONECT      C54    3 C52  C55  H54
CONECT      C55    3 C53  C54  H55
CONECT      C56    3 C44  O57  N58
CONECT      O57    1 C56
CONECT      N58    3 C56  HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HNQ    1 N26
CONECT      H27    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HNJ    1 N19
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      HOY    1 O34
CONECT      HN3    1 N37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HN'    1 N43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      HN1    1 N58
CONECT      HN2    1 N58
END   
HET    1NI            116
HETSYN     1NI LP-130
HETNAM     1NI 4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-YL-PROPIONYLAMINO)-3
HETNAM   2 1NI -METHYL-BUTYRYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACID
HETNAM   3 1NI  [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PROP
HETNAM   4 1NI YL]-AMIDE
FORMUL      1NI    C45 H58 N6 O7

RESIDUE   1NT     43
CONECT      O2P    2 P   HO2P
CONECT      P      4 O2P  O3P  O1P  O2
CONECT      O3P    1 P
CONECT      O1P    2 P   HO1P
CONECT      O2     2 P    C2
CONECT      C2     4 O2   C1   O3   CI3
CONECT      C1     3 C2   O1   O2'
CONECT      O1     2 C1   HO1
CONECT      O2'    1 C1
CONECT      O3     2 C2   HO3
CONECT      CI3    4 C2   CA1 HI31 HI32
CONECT      CA1    4 CI3  OA1  CA2  HA1
CONECT      OA1    2 CA1 HOA1
CONECT      CA2    4 CA1  OA2  CA3  HA2
CONECT      OA2    2 CA2 HOA2
CONECT      CA3    4 CA2  OA3  CA4  HA3
CONECT      OA3    2 CA3 HOA3
CONECT      CA4    4 CA3  OA4  CA5  HA4
CONECT      OA4    2 CA4 HOA4
CONECT      CA5    4 CA4  OP4 HA51 HA52
CONECT      OP4    2 CA5  PA
CONECT      PA     4 OP4  OP3  OP1  OP2
CONECT      OP3    2 PA  HOP3
CONECT      OP1    2 PA  HOP1
CONECT      OP2    1 PA
xxCONECT     HO2P    1 O2P
xxCONECT     HO1P    1 O1P
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT     HI31    1 CI3
CONECT     HI32    1 CI3
CONECT      HA1    1 CA1
CONECT     HOA1    1 OA1
CONECT      HA2    1 CA2
CONECT     HOA2    1 OA2
CONECT      HA3    1 CA3
CONECT     HOA3    1 OA3
CONECT      HA4    1 CA4
CONECT     HOA4    1 OA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
xxCONECT     HOP3    1 OP3
xxCONECT     HOP1    1 OP1
END   
HET    1NT             43
HETNAM     1NT (2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHO
HETNAM   2 1NT NOOXY)OCTANOIC ACID
FORMUL      1NT    C8 H18 O15 P2

RESIDUE   1P3     25
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT      C3     4 C2   C20  C4   H3
CONECT      C20    4 C3   N1  H201 H202
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      N1     3 C20  C6   C10
CONECT      C6     4 C5   N1  H6C1 H6C2
CONECT      C7     4 C10 H7C1 H7C2 H7C3
CONECT      C10    3 N1   C7   O11
CONECT      O11    1 C10
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT      H3     1 C3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    1P3             25
HETNAM     1P3 (3R)-1-ACETYL-3-METHYLPIPERIDINE
FORMUL      1P3    C8 H15 N1 O1

RESIDUE   1PA     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CH
CONECT      CH     4 CZ   CO   HH2  HH3
CONECT      CO     3 CH   O1   O2
CONECT      O1     2 CO   HO1
CONECT      O2     1 CO
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    1PA             29
HETNAM     1PA PHENYLMETHYLACETIC ACID ALANINE
FORMUL      1PA    C11 H13 N1 O4

RESIDUE   1PB     32
CONECT      CP     3 CO   CQ   HP
CONECT      CA     3 CB   CG   HA
CONECT      CB     3 CA   CC   HB
CONECT      CC     4 CB   CD  HCC1 HCC2
CONECT      CD     4 CC   C1  HDC1 HDC2
CONECT      CG     3 CA   CH   CL
CONECT      CH     3 CG   CI   HH
CONECT      CI     3 CH   CJ   HI
CONECT      C1     3 CD   CN   CR
CONECT      CJ     3 CI   CK   HJ
CONECT      CK     3 CJ   CL   HK
CONECT      CL     3 CG   CK   HL
CONECT      CN     3 C1   CO   HN
CONECT      CO     3 CP   CN   HO
CONECT      CQ     3 CP   CR   HQ
CONECT      CR     3 C1   CQ   HR
CONECT      HP     1 CP
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT      HH     1 CH
CONECT      HI     1 CI
CONECT      HJ     1 CJ
CONECT      HK     1 CK
CONECT      HL     1 CL
CONECT      HN     1 CN
CONECT      HO     1 CO
CONECT      HQ     1 CQ
CONECT      HR     1 CR
END   
HET    1PB             32
HETSYN     1PB [(1E)-4-PHENYLBUT-1-ENYL]BENZENE
HETNAM     1PB 1,4-DIPHENYL-2-BUTENE
FORMUL      1PB    C16 H16

RESIDUE   1PC     43
CONECT      CP     4 CO   CQ   HP1  HP2
CONECT      CA     3 CB   CF   CG
CONECT      CB     3 CA   CC   HB
CONECT      CC     3 CB   CD   HC
CONECT      CD     3 CC   CE   HD
CONECT      CE     3 CD   CF   HE
CONECT      CF     3 CA   CE   HF
CONECT      CG     4 CA   CH   CL   NM
CONECT      CH     4 CG   CI   HH1  HH2
CONECT      CI     4 CH   CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     4 CG   CK   HL1  HL2
CONECT      NM     3 CG   CN   CR
CONECT      CN     4 NM   CO   HN1  HN2
CONECT      CO     4 CP   CN   HO1  HO2
CONECT      CQ     4 CP   CR   HQ1  HQ2
CONECT      CR     4 NM   CQ   HR1  HR2
CONECT      HP1    1 CP
CONECT      HP2    1 CP
CONECT      HB     1 CB
CONECT      HC     1 CC
CONECT      HD     1 CD
CONECT      HE     1 CE
CONECT      HF     1 CF
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HO1    1 CO
CONECT      HO2    1 CO
CONECT      HQ1    1 CQ
CONECT      HQ2    1 CQ
CONECT      HR1    1 CR
CONECT      HR2    1 CR
END   
HET    1PC             43
HETSYN     1PC PHENCYCLIDINE
HETNAM     1PC 1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE
FORMUL      1PC    C17 H25 N1

RESIDUE   1PE     38
CONECT      OH2    2 C12  HO2
CONECT      C12    4 OH2  C22 H121 H122
CONECT      C22    4 C12  OH3 H221 H222
CONECT      OH3    2 C22  C23
CONECT      C13    4 C23  OH4 H131 H132
CONECT      C23    4 OH3  C13 H231 H232
CONECT      OH4    2 C13  C24
CONECT      C14    4 C24  OH5 H141 H142
CONECT      C24    4 OH4  C14 H241 H242
CONECT      OH5    2 C14  C25
CONECT      C15    4 C25  OH6 H151 H152
CONECT      C25    4 OH5  C15 H251 H252
CONECT      OH6    2 C15  C26
CONECT      C16    4 C26  OH7 H161 H162
CONECT      C26    4 OH6  C16 H261 H262
CONECT      OH7    2 C16  HO7
CONECT      HO2    1 OH2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HO7    1 OH7
END   
HET    1PE             38
HETSYN     1PE PEG400
HETNAM     1PE PENTAETHYLENE GLYCOL
FORMUL      1PE    C10 H22 O6

RESIDUE   1PG     41
CONECT      C2     4 O1   C3   H21  H22
CONECT      C1     4 O1   H11  H12  H13
CONECT      O1     2 C2   C1
CONECT      O2     2 C3   C4
CONECT      C3     4 C2   O2   H31  H32
CONECT      C4     4 O2   C5   H41  H42
CONECT      C5     4 C4   O3   H51  H52
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   C7   H61  H62
CONECT      C7     4 C6   O4   H71  H72
CONECT      O4     2 C7   C8
CONECT      C8     4 O4   C9   H81  H82
CONECT      C9     4 C8   O5   H91  H92
CONECT      O5     2 C9   C10
CONECT      C10    4 O5   C11 H101 H102
CONECT      C11    4 C10  O6  H111 H112
CONECT      O6     2 C11  HO6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO6    1 O6
END   
HET    1PG             41
HETNAM     1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-E
HETNAM   2 1PG THANOL
FORMUL      1PG    C11 H24 O6

RESIDUE   1PI     33
CONECT      C2     4 C3   C17  C1   H2
CONECT      C3     4 C2   NE   H31  H32
CONECT      N      3 C15 HN1A  HN2
CONECT      C15    4 N    C16  C17  H15
CONECT      C16    3 C15  O5   O6
CONECT      O5     1 C16
CONECT      O6     2 C16  HO6
CONECT      C17    4 C2   C15 H171 H172
CONECT      CZ     3 NE   NH1  NH2
CONECT      NE     3 C3   CZ   CD
CONECT      CD     4 NE   CG   HD1  HD2
CONECT      CG     4 CD   C1   HG1  HG2
CONECT      C1     4 C2   CG   H11  H12
CONECT      NH1    2 CZ   HN1
CONECT      NH2    3 CZ  HN21 HN22
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      H15    1 C15
CONECT      HO6    1 O6
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
END   
HET    1PI             33
HETNAM     1PI 3-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-L-ALANINE
FORMUL      1PI    C9 H18 N4 O2

RESIDUE   1PM     56
CONECT      N3     3 C4   C2   C11
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT      C11    3 N3   N12  N16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  N21
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C11  C15
CONECT      N21    3 C13  C22  C26
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    3 C23  C25  C27
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 N21  C25  C31
CONECT      C27    3 N24  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  C30
CONECT      C30    4 O29 H301 H302 H303
CONECT      C31    4 C26  C32 H311 H312
CONECT      C32    3 C31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C36  H35
CONECT      C36    4 N34  C41 H361 H362
CONECT      C41    3 C36  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  O47
CONECT      C45    3 C44  C46  O49
CONECT      C46    3 C41  C45  H46
CONECT      O47    2 C44  C48
CONECT      C48    4 O47  O49 H481 H482
CONECT      O49    2 C45  C48
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H35    1 N34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    1PM             56
HETNAM     1PM N-[(1,3-BENZODIOXOL-5-YL)METHYL]-1-[2-(1H-IMIDAZOL-1-YL
HETNAM   2 1PM )PYRIMIDIN-4-YL]- 4-(METHOXYCARBONYL)-PIPERAZINE-2-ACET
HETNAM   3 1PM AMIDE
FORMUL      1PM    C23 H21 N7 O5

RESIDUE   1PN     37
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   H2
CONECT      C3     3 C2   N4   C9
CONECT      C5     4 S1   C6   N4   H5
CONECT      C7     3 O8   C6   N4
CONECT      O8     1 C7
CONECT      C6     4 C5   C7   C15  H6
CONECT      N4     3 C3   C5   C7
CONECT      C9     3 C3   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9   C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C6   C16  O17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      O17    2 C15  C18
CONECT      C18    3 O17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18 H201 H202 H203
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    1PN             37
HETNAM     1PN (5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPA
HETNAM   2 1PN NE
FORMUL      1PN    C13 H17 N1 O5 S1

RESIDUE   1PP     51
CONECT      O27    2 C17  H27
CONECT      C17    4 O27  N18  N16  H17
CONECT      N18    3 C17  C19  H18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19 CL25  C21
CONECT     CL25    1 C20
CONECT      C21    3 C20 CL26  C22
CONECT     CL26    1 C21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      N16    3 C17  C11  H16
CONECT      C11    4 N16  C10  N7   H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C12  N8
CONECT      C12    4 C9   C15  C14  C13
CONECT      C15    4 C12 H151 H152 H153
CONECT      C14    4 C12 H141 H142 H143
CONECT      C13    4 C12 H131 H132 H133
CONECT      N8     3 C9   N7   HN8
CONECT      N7     3 C11  N8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H27    1 O27
CONECT      H17    1 C17
CONECT      H18    1 N18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H16    1 N16
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN8    1 N8
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    1PP             51
HETNAM     1PP (S)-{[(3R)-5-TERT-BUTYL-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL
HETNAM   2 1PP -3-YL]AMINO}[(2,3-DICHLOROPHENYL)AMINO]METHANOL
FORMUL      1PP    C20 H24 Cl2 N4 O1

RESIDUE   1PR     66
CONECT      O9'    2 P7'  H9'
CONECT      O8'    2 P7'  H8'
CONECT      O'1    1 P7'
CONECT      O6'    2 C5'  P7'
CONECT      C5'    4 O6'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C5
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C9   C5
CONECT      C9     3 C4   O9   N9
CONECT      O9     1 C9
CONECT      N9     3 C9  HN91 HN92
CONECT      N6     3 C5   C7   HN6
CONECT      C5     3 N1   C4   N6
CONECT      C7     4 N6   N8   H71  H72
CONECT      C1B    4 C2B  N8   H'1  H'2
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  O6B H5A1 H5A2
CONECT      N8     3 C7   C1B  HN8
CONECT      O2B    2 C2B  HO2
CONECT      O3B    2 C3B  HO3
CONECT      O4B    2 C4B  HO4
CONECT      O6B    2 C5B  P7B
CONECT      P7B    4 O6B  O'L  O8B  O9B
CONECT      O'L    1 P7B
CONECT      O8B    2 P7B  H8B
CONECT      O9B    2 P7B  H9B
CONECT      P7'    4 O9'  O8'  O'1  O6'
xxCONECT      H9'    1 O9'
xxCONECT      H8'    1 O8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H'1    1 C1B
CONECT      H'2    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      HN8    1 N8
CONECT      HO2    1 O2B
CONECT      HO3    1 O3B
CONECT      HO4    1 O4B
xxCONECT      H8B    1 O8B
xxCONECT      H9B    1 O9B
END   
HET    1PR             66
HETNAM     1PR PHOSPHORIC ACID MONO-[5-({[5-CARBAMOYL-3-(5-PHOSPHONOOX
HETNAM   2 1PR Y-5-DEOXY-RIBOFURANOSYL)- 3H-IMIDAZOL-4-YLAMINO]-METHYL
HETNAM   3 1PR }-AMINO)-2,3,4-TRIHYDROXY-PENTYL] ESTER
FORMUL      1PR    C15 H29 N5 O15 P2

RESIDUE   1PS     24
CONECT      N1     3 C1   C3   C6
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 N1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     4 N1   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   S1   H81  H82
CONECT      S1     4 C8   O1   O2   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    1PS             24
HETSYN     1PS 1-(3-SULFOPROPYL) PYRIDINIUM, PPS
HETNAM     1PS 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE
FORMUL      1PS    C8 H11 N1 O3 S1

RESIDUE   1PT     23
CONECT      PT     2 N1   N2
CONECT      N1     4 PT   C1   H11  H12
CONECT      N2     4 PT   C2   H21  H22
CONECT      C1     4 N1   C2   C6   H1
CONECT      C2     4 N2   C1   C3   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    1PT             23
HETSYN     1PT OXALIPLATIN
HETNAM     1PT CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II)
FORMUL      1PT    C6 H14 N2 Pt1 2+

RESIDUE   1PU     39
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   C6   N5   H2
CONECT      C3     3 C1   C7   C8
CONECT      C7     3 C3   N5   O13
CONECT      C6     4 C2   C12  H61  H62
CONECT      C4     3 C1   C9   N10
CONECT      N5     3 C2   C7   C11
CONECT      C8     3 C3   C14  H8
CONECT      C9     3 C4   C14  H9
CONECT      N10    3 C4   C15  H10
CONECT      C11    4 N5   C12 H111 H112
CONECT      C12    4 C6   C11 H121 H122
CONECT      O13    1 C7
CONECT      C14    3 C8   C9   H14
CONECT      C15    3 N10  N16  O17
CONECT      N16    3 C15  C18  H16
CONECT      O17    1 C15
CONECT      C18    3 N16  C19  N20
CONECT      C19    3 C18  C21  H19
CONECT      N20    2 C18  C22
CONECT      C21    3 C19  C23  H21
CONECT      C22    3 N20  C23  H22
CONECT      C23    3 C21  C22  H23
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    1PU             39
HETSYN     1PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(PYRIDIN-
HETSYN   2 1PU 2-YL)UREA
HETNAM     1PU 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-
HETNAM   2 1PU 9-YL)-3-PYRIDIN-2-YL-UREA
FORMUL      1PU    C17 H16 N4 O2

RESIDUE   1PY     20
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      O      1 CA
CONECT      CA     3 O    CB   C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 O1   O2   CA
CONECT      HO2    1 O2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    1PY             20
HETNAM     1PY 2-OXO-3-PHENYLPROPIONIC ACID
FORMUL      1PY    C9 H8 O3

RESIDUE   1RB     37
CONECT      N3     2 C2   C3A
CONECT      N1     3 C2   C7A  C1'
CONECT      C2     3 N3   N1   H2
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C7A  C6   H7
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO23
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO22
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO23    1 O3'
CONECT      H2'    1 C2'
CONECT     HO22    1 O2'
CONECT      H1'    1 C1'
END   
HET    1RB             37
HETSYN     1RB ALPHA-RIBAZOLE-5'-PHOSPHATE DERIVATIVE
HETNAM     1RB 1-ALPHA-D-RIBOFURANOSYL-BENZIMIAZOLE-5'-PHOSPHATE
FORMUL      1RB    C12 H15 N2 O7 P1

RESIDUE   1SA     14
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     2 N3   C1
CONECT      N3     2 N2   C2
CONECT      S2     2 C1   C2
CONECT      C1     3 S1   N2   S2
CONECT      C2     3 N3   S2   N4
CONECT      N4     3 C2  HN41 HN42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    1SA             14
HETNAM     1SA 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
FORMUL      1SA    C2 H4 N4 O2 S2

RESIDUE   1SC     35
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O5'  S
CONECT      O1P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      S      2 P    HS
xxCONECT     HO3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HS     1 S
END   
HET    1SC             35
HETNAM     1SC 5'-O-THIOPHOSPHONOCYTIDINE
FORMUL      1SC    C9 H14 N3 O7 P1 S1

RESIDUE   1SM     41
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C11
CONECT      C2     3 C1   C3   S7
CONECT      C3     3 C4   C2   H3
CONECT      S7     4 C2   N8   O7A  O7B
CONECT      N8     3 S7   C9   HN8
CONECT      C9     3 N8   N10  O9
CONECT      N10    3 C9   C2'  H10
CONECT      C2'    3 N10  N1'  N3'
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 N1'  C5'  C7'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  N3'  C8'
CONECT      N3'    2 C2'  C4'
CONECT      O7A    1 S7
CONECT      O7B    1 S7
CONECT      O9     1 C9
CONECT      C11    3 C1   O12  O11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      O11    1 C11
CONECT      C8'    4 C4' H8'1 H8'2 H8'3
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      HN8    1 N8
CONECT      H10    1 N10
CONECT      H5'    1 C5'
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
END   
HET    1SM             41
HETSYN     1SM SULFOMETURON METHYL
HETNAM     1SM METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL
HETNAM   2 1SM }AMINO)SULFONYL]BENZOATE
FORMUL      1SM    C15 H16 N4 O5 S1

RESIDUE   1SQ     19
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   C11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C6   C10
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    1SQ             19
HETSYN     1SQ 1-AMINO-ISOQUINOLINE
HETNAM     1SQ ISOQUINOLIN-1-AMINE
FORMUL      1SQ    C9 H8 N2

RESIDUE   1ST     60
CONECT      C1     3 C2   C23  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C23
CONECT      N6     3 C5   C7   C24
CONECT      C7     3 N6   C8   C22
CONECT      C8     3 C7   N9   C16
CONECT      N9     3 C8   C10  C28
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O36
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C8   C15  C17
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  O30
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C7   C21  C23
CONECT      C23    3 C1   C5   C22
CONECT      C24    4 N6   C25  O29  C35
CONECT      C25    4 C24  C26  O33  H25
CONECT      C26    4 C25  C27  N31  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 N9   C27  O29  H28
CONECT      O29    2 C24  C28
CONECT      O30    1 C18
CONECT      N31    3 C26  C32 HN31
CONECT      C32    4 N31 H321 H322 H323
CONECT      O33    2 C25  C34
CONECT      C34    4 O33 H341 H342 H343
CONECT      C35    4 C24 H351 H352 H353
CONECT      O36    2 C13 HO36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     HN31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HO36    1 O36
END   
HET    1ST             60
HETSYN     1ST 3-HYDROXYSTAUROSPORINE
HETNAM     1ST (5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAM
HETNAM   2 1ST INO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,9A,15-TRIAZ
HETNAM   3 1ST ADIBENZO[B,H]CYCLONONA[1,2,3,4-JKL]CYCLOPENTA[E]-AS-IND
HETNAM   4 1ST ACEN-14-ONE
FORMUL      1ST    C28 H24 N4 O4

RESIDUE   1TB     44
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C11
CONECT      C2     3 C1   C3   S7
CONECT      C3     3 C4   C2   H3
CONECT      C11    3 C1   O12  O11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      O11    1 C11
CONECT      S7     4 C2   N8   O7A  O7B
CONECT      N8     3 S7   C9   HN8
CONECT      C9     3 N8   O9   N10
CONECT      O7A    1 S7
CONECT      O7B    1 S7
CONECT      O9     1 C9
CONECT      N10    3 C9   C2'  C10
CONECT      C2'    3 N10  N1'  N3'
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 N1'  N5'  C7'
CONECT      N5'    2 C6'  C4'
CONECT      C4'    3 N5'  N3'  O4'
CONECT      N3'    2 C2'  C4'
CONECT      C10    4 N10 H101 H102 H103
CONECT      O4'    2 C4'  C5'
CONECT      C5'    4 O4' H5'1 H5'2 H5'3
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN8    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
END   
HET    1TB             44
HETSYN     1TB TRIBENURON METHYL
HETNAM     1TB METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)C
HETNAM   2 1TB ARBAMOYLSULFAMOYL]BENZOATE
FORMUL      1TB    C15 H17 N5 O6 S1

RESIDUE   1TP     58
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C2   C4
CONECT      C2     4 N3   S1   C15  H2
CONECT      S1     2 C2   C5
CONECT      C5     4 S1   C4   C5A  H5
CONECT      C4     4 N3   C5   C4A  H4
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  P1
CONECT      P1     4 O5G  O11  O12  O13
CONECT      O11    2 P1   P2
CONECT      O12    1 P1
CONECT      O13    2 P1  HO13
CONECT      P2     4 O11  O21  O22  O23
CONECT      O21    1 P2
CONECT      O22    2 P2  H6B1
CONECT      O23    2 P2  HO23
CONECT      C15    4 C2   O25  C35  C25
CONECT      O25    2 C15  H25
CONECT      C35    4 C15 H351 H352 H353
CONECT      C25    3 C15  O35  O45
CONECT      O35    1 C25
CONECT      O45    2 C25  H45
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT     HO13    1 O13
xxCONECT     H6B1    1 O22
xxCONECT     HO23    1 O23
CONECT      H25    1 O25
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
xxCONECT      H45    1 O45
END   
HET    1TP             58
HETNAM     1TP 1-(2-{(2S,4R,5R)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)MET
HETNAM   2 1TP HYL]-2-[(1S)-1-CARBOXY-1-HYDROXYETHYL]-4-METHYL-1,3-THI
HETNAM   3 1TP AZOLIDIN-5-YL}ETHOXY)-1,1,3,3-TETRAHYDROXY-1LAMBDA~5~-D
HETNAM   4 1TP IPHOSPHOX-1-EN-2-IUM 3-OXIDE
FORMUL      1TP    C15 H26 N4 O10 P2 S1

RESIDUE   1TQ     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  O2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  N2
CONECT      OXT    2 C    HXT
CONECT      O2     2 CZ2  HO2
CONECT      CH3    3 N2   O1   HH3
CONECT      N2     3 CH2  CH3  HN2
CONECT      O1     1 CH3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
CONECT      HO2    1 O2
CONECT      HH3    1 CH3
CONECT      HN2    1 N2
END   
HET    1TQ             32
HETNAM     1TQ 6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN
FORMUL      1TQ    C12 H13 N3 O4

RESIDUE   1TY     41
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   OX1  CE1
CONECT      OX1    1 CD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  NX1  CZ
CONECT      NX1    2 CE2  C1
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    3 C2'  C6'  C2
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C2     4 C1'  C1   H21  H22
CONECT      C1     4 NX1  C2   H11  H12
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HXT    1 OXT
END   
HET    1TY             41
HETNAM     1TY 3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO]CYCLOHE
HETNAM   2 1TY XA-1,4-DIEN-1-YL}ALANINE
FORMUL      1TY    C17 H18 N2 O4

RESIDUE   1UN     85
CONECT      C1     4 C2   C6   C10  H1
CONECT      C2     4 C1   C3   C9   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      N7     3 C8   C10  C18
CONECT      C8     4 N7   C9   C11  H8
CONECT      C9     4 C2   C8   H91  H92
CONECT      C10    4 C1   N7  H101 H102
CONECT      C11    3 C8   N12  O17
CONECT      N12    3 C11  C13  HNC
CONECT      C13    4 N12  C14  C15  C16
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 C13 H161 H162 H163
CONECT      O17    1 C11
CONECT      C18    4 N7   C19 H181 H182
CONECT      C19    4 C18  C20  O21  H19
CONECT      C20    4 C19  N22  C23  H20
CONECT      O21    2 C19  HOL
CONECT      N22    3 C20  C24  HNM
CONECT      C23    4 C20  S74 H231 H232
CONECT      C24    3 N22  O25  C29
CONECT      O25    1 C24
CONECT      C29    3 C24  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  O38
CONECT      C34    3 C29  C33  C39
CONECT      O38    2 C33  HO
CONECT      C39    4 C34 H391 H392 H393
CONECT      S74    2 C23  C77
CONECT      C77    3 S74  C78  C82
CONECT      C78    3 C77  C79  H78
CONECT      C79    3 C78  C80  H79
CONECT      C80    3 C79  C81  H80
CONECT      C81    3 C80  C82  H81
CONECT      C82    3 C77  C81  H82
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HNC    1 N12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HOL    1 O21
CONECT      HNM    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HO     1 O38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H78    1 C78
CONECT      H79    1 C79
CONECT      H80    1 C80
CONECT      H81    1 C81
CONECT      H82    1 C82
END   
HET    1UN             85
HETSYN     1UN NELFINAVIR MESYLATE AG1343
HETNAM     1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN
HETNAM   2 1UN YL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC 
HETNAM   3 1UN ACID TERT-BUTYLAMIDE
FORMUL      1UN    C32 H45 N3 O4 S1

RESIDUE   200     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CL
CONECT      CL     1 CZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    200             23
HETNAM     200 4-CHLORO-L-PHENYLALANINE
FORMUL      200    C9 H10 Cl1 N1 O2

RESIDUE   201     39
CONECT      C4     3 C2   C6   C5
CONECT      C2     3 C4   C3   H2
CONECT      C3     3 C2   C1   C23
CONECT      C1     3 C3   C7   H1
CONECT      C7     3 C1   C6   C11
CONECT      C6     3 C4   C7   H6
CONECT      C23    3 C3   C8   C9
CONECT      C8     3 C23  C12  H8
CONECT      C12    3 C8   C16  H12
CONECT      C16    3 C12  C13  C17
CONECT      C13    3 C16  C9   H13
CONECT      C9     3 C23  C13  H9
CONECT      C17    3 C16  C19  C18
CONECT      C19    3 C17  C22  H19
CONECT      C22    3 C19  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C18  H20
CONECT      C18    3 C17  C20  H18
CONECT      C5     3 C4   O1   O2
CONECT      C11    3 C7   O3   N1
CONECT      O3     1 C11
CONECT      N1     3 C11 HN11 HN12
CONECT      O1     2 C5   HO1
CONECT      O2     1 C5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO1    1 O1
END   
HET    201             39
HETSYN     201 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLIC AC
HETSYN   2 201 ID
HETNAM     201 3-AMIDO-5-BIPHENYL-BENZOIC ACID
FORMUL      201    C20 H15 N1 O3

RESIDUE   202      5
CONECT      BR     3 O1   O2   O3
CONECT      O1     2 BR   H1
CONECT      O2     1 BR
CONECT      O3     1 BR
CONECT      H1     1 O1
END   
HET    202              5
HETNAM     202 BROMIC ACID
FORMUL      202    Br1 H1 O3

RESIDUE   203     16
CONECT      O19    1 C18
CONECT      C18    3 O19  N17  C13
CONECT      N17    3 C18  S16  H17
CONECT      C13    3 C18  C14  N12
CONECT      C14    3 C13  N15  N10
CONECT      N15    3 C14  S16  H15
CONECT      S16    4 N17  N15  O20  O21
CONECT      O20    1 S16
CONECT      O21    1 S16
CONECT      N10    2 C14  C11
CONECT      C11    3 N10  N12  H11
CONECT      N12    3 C13  C11  H12
CONECT      H17    1 N17
CONECT      H15    1 N15
CONECT      H11    1 C11
CONECT      H12    1 N12
END   
HET    203             16
HETNAM     203 1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIADIAZIN-4(3H)-ONE 2,
HETNAM   2 203 2-DIOXIDE
FORMUL      203    C4 H4 N4 O3 S1

RESIDUE   204     22
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     4 C1   O3   H21  H22
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   C7   C12
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  N11
CONECT      N10    3 C9  H101 H102
CONECT      N11    2 C9   C12
CONECT      C12    3 C6   N11  O13
CONECT      O13    2 C12  H13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C7
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 O13
END   
HET    204             22
HETNAM     204 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL EST
HETNAM   2 204 ER
FORMUL      204    C7 H9 N3 O3

RESIDUE   205     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N17
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   C18
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   O17
CONECT      C11    3 C10  C12 CL17
CONECT      C10    3 C11  C8   C15
CONECT      C8     3 C10  O17  N17
CONECT      C12    3 C11  C13  H12
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C10  C14 CL16
CONECT      C18    3 C5   O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT      O17    2 C3   C8
CONECT      N17    2 C2   C8
CONECT     CL16    1 C15
CONECT     CL17    1 C11
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H13    1 C13
xxCONECT      H19    1 O19
END   
HET    205             27
HETNAM     205 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACI
HETNAM   2 205 D
FORMUL      205    C14 H7 Cl2 N1 O3

RESIDUE   207     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   C9
CONECT      C9     4 O6   C10 H9C1 H9C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      N2     3 C2  H2N1 H2N2
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C10  C14 H151 H152
CONECT      H3     1 C3
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    207             36
HETNAM     207 1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE
FORMUL      207    C13 H18 N4 O1

RESIDUE   208     54
CONECT      C30    4 C28 H301 H302 H303
CONECT      C28    4 C30  O25 H281 H282
CONECT      O25    2 C28  C15
CONECT      C15    4 O25  C13  C19  H15
CONECT      C13    3 C15  O22  O20
CONECT      O22    2 C13 HO22
CONECT      O20    1 C13
CONECT      C19    4 C15  C18 H191 H192
CONECT      C18    3 C19  C21  C17
CONECT      C21    3 C18  C14  H21
CONECT      C17    3 C18  C11  H17
CONECT      C11    3 C17  C12  C8
CONECT      C12    3 C11  C10  H12
CONECT      C10    3 C12  N4   H10
CONECT      C8     3 C11  C14  N4
CONECT      C14    3 C21  C8   H14
CONECT      N4     3 C10  C8   C9
CONECT      C9     4 N4   C3   H91  H92
CONECT      C3     3 C9   C7   N2
CONECT      C7     3 C3   C26  O5
CONECT      C26    4 C7  H261 H262 H263
CONECT      O5     2 C7   C1
CONECT      N2     2 C3   C1
CONECT      C1     3 O5   N2   C6
CONECT      C6     3 C1   C16  C24
CONECT      C16    3 C6  CL23  C27
CONECT     CL23    1 C16
CONECT      C27    3 C16  C31  H27
CONECT      C31    3 C27  C29  H31
CONECT      C29    3 C31  C24  H29
CONECT      C24    3 C6   C29  H24
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H15    1 C15
xxCONECT     HO22    1 O22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H29    1 C29
CONECT      H24    1 C24
END   
HET    208             54
HETNAM     208 (2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL
HETNAM   2 208 ]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID
FORMUL      208    C24 H23 Cl1 N2 O4

RESIDUE   209     23
CONECT      N1     3 C2   C6   C15
CONECT      C2     3 N1   C3   O20
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   N5   N9
CONECT      N5     3 C4   C6   C11
CONECT      C6     3 N1   N5   O19
CONECT      N7     2 C3   C8
CONECT      C8     3 N7   N9   N10
CONECT      N9     3 C4   C8   HN9
CONECT      N10    3 C8  H101 H102
CONECT      C11    4 N5  H111 H112 H113
CONECT      C15    4 N1  H151 H152 H153
CONECT      O19    1 C6
CONECT      O20    1 C2
CONECT      HN9    1 N9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    209             23
HETNAM     209 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE
FORMUL      209    C7 H9 N5 O2

RESIDUE   20S     68
CONECT      C4     3 C7   O17  O7
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  H4   H11
CONECT      C12    4 C11  C31  H5   H12
CONECT      C1     4 C2   O2   C17  H1
CONECT      C2     4 C1   C3   O4   H2
CONECT      C3     4 C2   C13  O5   H3
CONECT      C13    4 C3   O2   C18  O6
CONECT      O2     2 C1   C13
CONECT      O4     2 C2   HO4
CONECT      C17    4 C1   O1  H171 H172
CONECT      O1     2 C17  HO1
CONECT      C18    4 C13  O3  H181 H182
CONECT      O3     2 C18  HO3
CONECT      O5     2 C3   HO5
CONECT      C21    4 C24  O15  O6   H21
CONECT      C24    4 C21  C27  O9   H24
CONECT      C27    4 C24  C16  O11  H27
CONECT      C16    4 C27  C29  O13  H16
CONECT      C29    4 C16  O15  C32  H29
CONECT      O9     2 C24  HO9
CONECT      O11    2 C27 HO11
CONECT      O13    2 C16 HO13
CONECT      O15    2 C21  C29
CONECT      O6     2 C13  C21
CONECT      C32    4 C29  O17 H321 H322
CONECT      O17    2 C4   C32
CONECT      C31    4 C12 H311 H312 H313
CONECT      O7     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H4     1 C11
CONECT      H11    1 C11
CONECT      H5     1 C12
CONECT      H12    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO1    1 O1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H16    1 C16
CONECT      H29    1 C29
CONECT      HO9    1 O9
CONECT     HO11    1 O11
CONECT     HO13    1 O13
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    20S             68
HETNAM     20S BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D-GLUCOPYRANO
HETNAM   2 20S SIDE
FORMUL      20S    C20 H36 O12

RESIDUE   210     24
CONECT      P1     4 O2   O3   O5   C7
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O5     1 P1
CONECT      C7     4 P1   P8   O14  C16
CONECT      P8     4 C7   O9   O10  O12
CONECT      O9     1 P8
CONECT      O10    2 P8  HO10
CONECT      O12    2 P8  HO12
CONECT      O14    2 C7  HO14
CONECT      C16    4 C7   C19 H161 H162
CONECT      C19    4 C16  N22 H191 H192
CONECT      N22    3 C19 H221 H222
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
xxCONECT     HO10    1 O10
xxCONECT     HO12    1 O12
CONECT     HO14    1 O14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 N22
CONECT     H222    1 N22
END   
HET    210             24
HETSYN     210 (3-AMINO-1-HYDROXY-1-PHOSPHONO-PROPYL)PHOSPHONIC ACID
HETNAM     210 PAMIDRONATE
FORMUL      210    C3 H11 N1 O7 P2

RESIDUE   211     25
CONECT      O1     2 C2   HO1
CONECT      O2     2 C4   HO2
CONECT      C1     4 C2   N1   H11  H12
CONECT      C2     4 O1   C1   H21  H22
CONECT      O3     2 C6   HO3
CONECT      C3     4 C4   N1   H31  H32
CONECT      C4     4 O2   C3   H41  H42
CONECT      C5     4 C6   N1   H51  H52
CONECT      C6     4 O3   C5   H61  H62
CONECT      N1     3 C1   C3   C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    211             25
HETNAM     211 2,2',2''-NITRILOTRIETHANOL
FORMUL      211    C6 H15 N1 O3

RESIDUE   213     76
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  C35
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C52
CONECT      C15    3 C10  C14  H15
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  C32
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C61
CONECT      C25    3 C20  C24  H25
CONECT      C30    4 C4   N31  C32  C35
CONECT      N31    3 C30  C43  N47
CONECT      C32    4 C21  C30 H321 H322
CONECT      C35    4 C11  C30 H351 H352
CONECT      C40    3 C41  C45  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  N46
CONECT      C43    3 N31  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      N46    2 C42  N47
CONECT      N47    2 N31  N46
CONECT      C52    4 C14  F53  F54  P55
CONECT      F53    1 C52
CONECT      F54    1 C52
CONECT      P55    4 C52  O56  O57  O58
CONECT      O56    2 P55  H56
CONECT      O57    1 P55
CONECT      O58    2 P55  H58
CONECT      C61    3 C24  C62  C66
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  P71
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      P71    4 C63  O72  O73  O74
CONECT      O72    1 P71
CONECT      O73    2 P71  H73
CONECT      O74    2 P71  H74
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT      H45    1 C45
xxCONECT      H56    1 O56
xxCONECT      H58    1 O58
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
xxCONECT      H73    1 O73
xxCONECT      H74    1 O74
END   
HET    213             76
HETNAM     213 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(
HETNAM   2 213 PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-
HETNAM   3 213 3-YLPHOSPHONIC ACID
FORMUL      213    C34 H29 F2 N3 O6 P2

RESIDUE   214     84
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  C35
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C52
CONECT      C15    3 C10  C14  H15
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  C32
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C68
CONECT      C25    3 C20  C24  H25
CONECT      C30    4 C4   N31  C32  C35
CONECT      N31    3 C30  C43  N47
CONECT      C32    4 C21  C30 H321 H322
CONECT      C35    4 C11  C30 H351 H352
CONECT      C40    3 C41  C45  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  N46
CONECT      C43    3 N31  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      N46    2 C42  N47
CONECT      N47    2 N31  N46
CONECT      C52    4 C14  F53  F54  P55
CONECT      F53    1 C52
CONECT      F54    1 C52
CONECT      P55    4 C52  O56  O57  O58
CONECT      O56    2 P55  H56
CONECT      O57    2 P55  H57
CONECT      O58    1 P55
CONECT      C61    3 C64  C68  H61
CONECT      C62    3 C63  C67  H62
CONECT      C71    4 C67 H711 H712 H713
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C61  C63  C65
CONECT      C65    3 C64  N66  C70
CONECT      N66    2 C65  C67
CONECT      C67    3 C62  C71  N66
CONECT      C68    3 C24  C61  C69
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C65  C69  P79
CONECT      P79    4 C70  O80  O81  O82
CONECT      O80    2 P79  H80
CONECT      O81    2 P79  H81
CONECT      O82    1 P79
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT      H45    1 C45
xxCONECT      H56    1 O56
xxCONECT      H57    1 O57
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT      H63    1 C63
CONECT      H69    1 C69
xxCONECT      H80    1 O80
xxCONECT      H81    1 O81
END   
HET    214             84
HETNAM     214 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUOR
HETNAM   2 214 O(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-MET
HETNAM   3 214 HYLQUINOLIN-8-YLPHOSPHONIC ACID
FORMUL      214    C38 H32 F2 N4 O6 P2

RESIDUE   215     61
CONECT      C3     3 C8   C2   N4
CONECT      C5     3 C6   N4   N1
CONECT      C6     3 C5   C21  C17
CONECT      C21    3 C6   C20  H21
CONECT      C23    4 O22  C24 H231 H232
CONECT      C31    4 C32  C30 H311 H312
CONECT      C32    3 C31  N33  C28
CONECT      O34    2 N33  H34
CONECT      N33    2 C32  O34
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    3 C30  C9   C28
CONECT      C9     3 C29  C8   H9
CONECT      C28    3 C32  C29  C10
CONECT      C10    3 C28  C11  H10
CONECT      C11    3 C10  C8   H11
CONECT      C8     3 C3   C9   C11
CONECT      C2     3 C3   C7   N1
CONECT      C7     3 C2   C16  C12
CONECT      C16    3 C7   C15  H16
CONECT      C15    3 C16  N14  H15
CONECT      N14    2 C15  C13
CONECT      C13    3 N14  C12  H13
CONECT      C12    3 C7   C13  H12
CONECT      N4     2 C3   C5
CONECT      N1     3 C5   C2   HN1
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  O22
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C6   C18  H17
CONECT      O22    2 C23  C19
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C27  C26
CONECT      C27    4 N25 H271 H272 H273
CONECT      C26    4 N25 H261 H262 H263
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H34    1 O34
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    215             61
HETNAM     215 (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN
HETNAM   2 215 -4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME
FORMUL      215    C27 H27 N5 O2

RESIDUE   216     60
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      N2     3 C1   C3   C21
CONECT      N7     3 C1   C6   C71
CONECT      C1     3 O1   N2   N7
CONECT      C3     4 N2   C4   C31  H3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 N7   C5   C61  H6
CONECT      C21    4 N2   C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22 H231 H232
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C71    4 N7   C72 H711 H712
CONECT      C72    3 C71  C73  H72
CONECT      C73    3 C72 H731 H732
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT      H72    1 C72
CONECT     H731    1 C73
CONECT     H732    1 C73
END   
HET    216             60
HETSYN     216 XK216
HETNAM     216 [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-
HETNAM   2 216 1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE
FORMUL      216    C25 H30 N2 O3

RESIDUE   217     20
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    217             20
HETNAM     217 (2S)-HEX-5-ENE-1,2-DIOL
FORMUL      217    C6 H12 O2

RESIDUE   218     38
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      C2A    3 CM2  N1A  N3A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  H6A
CONECT      C5A    3 C6A  C7A  C4A
CONECT      C7A    4 C5A  N3  H7A1 H7A2
CONECT      N3     3 C7A  C2   C4
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   CM6  C4
CONECT      CM6    4 C5   CM7 HM61 HM62
CONECT      CM7    4 CM6  OM7 HM71 HM72
CONECT      OM7    2 CM7 HOM7
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C4A    3 C5A  N4A  N3A
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      N3A    2 C2A  C4A
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H6A    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HOM7    1 OM7
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
END   
HET    218             38
HETNAM     218 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXY
HETNAM   2 218 ETHYL)-2-METHYLPYRIDINIUM
FORMUL      218    C14 H19 N4 O1 1+

RESIDUE   219     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O17  H7
CONECT      O8     2 C5   P9
CONECT      P9     4 O8   O10  O11  O19
CONECT      O10    2 P9   C12
CONECT      O11    1 P9
CONECT      C12    4 O10  C21 H121 H122
CONECT      O17    1 C7
CONECT      O19    2 P9   H19
CONECT      C21    4 C12  C24  C28  H21
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C21  C27 H281 H282
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT      H19    1 O19
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    219             39
HETSYN     219 PAS219
HETNAM     219 CYCLOHEXYLMETHYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE
FORMUL      219    C14 H19 O5 P1

RESIDUE   220     39
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C15
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O2   H13
CONECT      O2     1 C13
CONECT      C14    3 C10  O3   H14
CONECT      O3     1 C14
CONECT      C15    3 C6   O4   H15
CONECT      O4     1 C15
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    220             39
HETNAM     220 UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE
FORMUL      220    C15 H20 O4

RESIDUE   221     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C8
CONECT      C7     4 C2   F18  F19  F20
CONECT      C8     4 C6   F21  F22  F23
CONECT      N9     3 C4   C10  HN9
CONECT      C10    4 N9   C11  S14  H10
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    3 C11  N13  O15
CONECT      N13    3 C12 H131 H132
CONECT      S14    2 C10  HS
CONECT      O15    1 C12
CONECT      C16    2 C11  N17
CONECT      N17    1 C16
CONECT      F18    1 C7
CONECT      F19    1 C7
CONECT      F20    1 C7
CONECT      F21    1 C8
CONECT      F22    1 C8
CONECT      F23    1 C8
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      HS     1 S14
CONECT      H10    1 C10
END   
HET    221             32
HETNAM     221 (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYA
HETNAM   2 221 NO-3-THIOXOPROPANAMIDE
FORMUL      221    C12 H9 F6 N3 O1 S1

RESIDUE   222     56
CONECT      C13    3 C14  N11  O18
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N11
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C14    3 C13  C15  H14
CONECT      N11    3 C13  C2   N17
CONECT      CL1    1 C3
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  N21
CONECT      N17    2 N11  C16
CONECT      O18    1 C13
CONECT      N21    3 C16  C22  C23
CONECT      C22    4 N21  C24 H221 H222
CONECT      C23    3 N21  C33  C37
CONECT      C33    3 C23  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  F42
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C23  C36  CL2
CONECT      CL2    1 C37
CONECT      F42    1 C35
CONECT      C24    4 C22  C27 H241 H242
CONECT      C27    4 C24  N30 H271 H272
CONECT      N30    3 C27  C43  C46
CONECT      C43    3 N30  C44  O55
CONECT      C44    3 C43  C45  C47
CONECT      C45    3 C44  C46  C50
CONECT      C46    3 N30  C45  O56
CONECT      C47    3 C44  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C45  C49  H50
CONECT      O55    1 C43
CONECT      O56    1 C46
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
END   
HET    222             56
HETNAM     222 2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OX
HETNAM   2 222 O-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE-
HETNAM   3 222 1,3(2H)-DIONE
FORMUL      222    C27 H19 Cl2 F1 N4 O3

RESIDUE   223     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 C5   N3   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 C9   N7   H8
CONECT      N6     3 C6  HN61 HN62
CONECT      N3     2 C2   C4
CONECT      C9     3 C4   C8   C10
CONECT      N7     3 C5   C8   HN7
CONECT      C10    4 C9   N1' H101 H102
CONECT      N1'    3 C10  C6'  C2'
CONECT      C6'    4 N1'  C4' H6'1 H6'2
CONECT      C4'    4 C6'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    223             36
HETSYN     223 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A
HETNAM     223 (3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)MET
HETNAM   2 223 HYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL
FORMUL      223    C12 H17 N5 O2

RESIDUE   224     37
CONECT      C1     3 N1   C2   H1
CONECT      N1     3 C1   C3   C4
CONECT      C2     3 C1   N2   H2
CONECT      N2     2 C2   C3
CONECT      C3     3 N1   N2   H3
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   O1   O2   C8
CONECT      O1     2 C5   C7
CONECT      O2     2 C5   C6
CONECT      C6     4 O2   C7   H61  H62
CONECT      C7     4 O1   C6   H71  H72
CONECT      C8     4 C5   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C14  H11
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C15  H13
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C13  C14  CL
CONECT      CL     1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    224             37
HETSYN     224 2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL
HETSYN   2 224 ]-1,3-DIOXOLANE
HETNAM     224 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHY
HETNAM   2 224 L)-1H-IMIDAZOLE
FORMUL      224    C15 H17 Cl1 N2 O2

RESIDUE   226     23
CONECT      OAB    2 CAM HOAB
CONECT      CAM    3 OAB  CAN  CAJ
CONECT      CAN    3 CAM  CAH  CAO
CONECT      CAH    3 CAN  CAI  HAH
CONECT      CAI    3 CAH  OAC  CAF
CONECT      OAC    2 CAI HOAC
CONECT      CAF    3 CAI  CAK  HAF
CONECT      CAK    3 CAF  OAE  CAO
CONECT      OAE    2 CAK HOAE
CONECT      CAO    3 CAN  CAK  CAL
CONECT      CAL    3 CAO  OAA  CAG
CONECT      OAA    2 CAL HOAA
CONECT      CAG    3 CAL  CAJ  HAG
CONECT      CAJ    3 CAM  CAG  OAD
CONECT      OAD    2 CAJ HOAD
CONECT     HOAB    1 OAB
CONECT      HAH    1 CAH
CONECT     HOAC    1 OAC
CONECT      HAF    1 CAF
CONECT     HOAE    1 OAE
CONECT     HOAA    1 OAA
CONECT      HAG    1 CAG
CONECT     HOAD    1 OAD
END   
HET    226             23
HETNAM     226 naphthalene-1,2,4,5,7-pentol
FORMUL      226    C10 H8 O5

RESIDUE   227     63
CONECT      C34    4 N33 H341 H342 H343
CONECT      C32    4 C30  N33 H321 H322
CONECT      C4     3 C9   C1   H4
CONECT      C7     3 C13  C3   H7
CONECT      C9     3 C4   C13  O14
CONECT      C13    3 C7   C9   O17
CONECT      C20    3 C16  C15  C24
CONECT      C21    4 O17 H211 H212 H213
CONECT      N5     3 C10  C11  C2
CONECT      C18    4 O14 H181 H182 H183
CONECT      C16    4 C20  C11 H161 H162
CONECT      O17    2 C13  C21
CONECT      C19    3 S22  C23  C15
CONECT      O26    1 S22
CONECT      S22    4 C19  O26  O27  N25
CONECT      O27    1 S22
CONECT      N25    3 S22  C30  C29
CONECT      C30    4 C32  N25 H301 H302
CONECT      N33    3 C34  C32  C31
CONECT      C31    4 N33  C29 H311 H312
CONECT      C29    4 N25  C31 H291 H292
CONECT      C23    3 C19  C28  H23
CONECT      C28    3 C23  C24  H28
CONECT      C15    3 C20  C19  C10
CONECT      C10    4 N5   C15 H101 H102
CONECT      C24    3 C20  C28  H24
CONECT      C11    4 N5   C16 H111 H112
CONECT      C2     3 N5   C1   N6
CONECT      C1     3 C4   C2   C3
CONECT      N6     2 C2   C12
CONECT      C12    3 N6   N8   H12
CONECT      N8     2 C12  C3
CONECT      C3     3 C7   C1   N8
CONECT      O14    2 C9   C18
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H24    1 C24
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
END   
HET    227             63
HETNAM     227 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3
HETNAM   2 227 ,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE
FORMUL      227    C24 H29 N5 O4 S1

RESIDUE   228     55
CONECT      C28    3 C27  C23  H28
CONECT      C27    3 C28  O31  C26
CONECT      O31    2 C27  C30
CONECT      C30    4 O31  O29 H301 H302
CONECT      O29    2 C30  C26
CONECT      C26    3 C27  O29  C25
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C28  C24  C22
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  N20 H211 H212
CONECT      N20    3 C21  C18 HN20
CONECT      C18    3 N20  O19  C17
CONECT      O19    1 C18
CONECT      C17    4 C18  C16  N13  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  N13 H141 H142
CONECT      N13    3 C17  C14  C1
CONECT      C1     3 N13  N1   C6
CONECT      N1     2 C1   C3
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C12  N4
CONECT      C12    4 C5  H121 H122 H123
CONECT      N4     2 C5   C3
CONECT      C3     3 N1   N4   N7
CONECT      N7     3 C3   C8   C11
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   NFE  H9
CONECT      NFE    2 C9   C11
CONECT      C11    3 N7   NFE  H11
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HN20    1 N20
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
END   
HET    228             55
HETNAM     228 N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-Y
HETNAM   2 228 L)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE
FORMUL      228    C22 H24 N6 O3

RESIDUE   22M     34
CONECT      C1     3 C2   C9   H1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   N4   N5
CONECT      N4     2 C3   HN4
CONECT      N5     3 C3  HN51 HN52
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C6   C8   N19
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C1   C8   H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  C12  N19
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    4 C17 H181 H182 H183
CONECT      N19    3 C7   C11 HN19
CONECT      H1     1 C1
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     HN19    1 N19
END   
HET    22M             34
HETNAM     22M 2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE
FORMUL      22M    C16 H15 N3

RESIDUE   232    113
CONECT      C1     3 N2   C17  H1
CONECT      N2     3 C1   C3   C19
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C6   C12  H5
CONECT      C6     3 C5   C13  H6
CONECT      N7     3 C13  C14  H7
CONECT      C8     3 C9   C14  H8
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C15  C10  H11
CONECT      C12    3 C4   C5   C17
CONECT      C13    3 C6   N7   C16
CONECT      C14    3 N7   C8   C15
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C1   C12  C16
CONECT      C19    4 N2   C20 H191 H192
CONECT      C10    3 C9   C11  O10
CONECT      O10    2 C10  C18
CONECT      C18    4 O10 H181 H182 H183
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C26
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  C27  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 N21  C25 H261 H262
CONECT      C27    4 C24  C28 H271 H272
CONECT      C28    4 C27  CR' H281 H282
CONECT      C1'    3 N2'  CH'  H1'
CONECT      N2'    3 C1'  C3'  CJ'
CONECT      C3'    3 N2'  C4'  H3'
CONECT      C4'    3 C3'  CC'  H4'
CONECT      C5'    3 C6'  CC'  H5'
CONECT      C6'    3 C5'  CD'  H6'
CONECT      N7'    3 CD'  CE'  H7'
CONECT      C8'    3 C9'  CE'  H8'
CONECT      C9'    3 C8'  CA'  H9'
CONECT      CB'    3 CF'  CA' H11'
CONECT      CC'    3 C4'  C5'  CH'
CONECT      CD'    3 C6'  N7'  CG'
CONECT      CE'    3 N7'  C8'  CF'
CONECT      CF'    3 CB'  CE'  CG'
CONECT      CG'    3 CD'  CF'  CH'
CONECT      CH'    3 C1'  CC'  CG'
CONECT      CJ'    4 N2'  CK' H193 H194
CONECT      CA'    3 C9'  CB'  OA'
CONECT      OA'    2 CA'  CI'
CONECT      CI'    4 OA' H184 H185 H186
CONECT      CK'    4 CJ'  NL' H203 H204
CONECT      NL'    3 CK'  CM'  CQ'
CONECT      CM'    4 NL'  CN' H223 H224
CONECT      CN'    4 CM'  CO' H233 H234
CONECT      CO'    4 CN'  CP'  CR' H24'
CONECT      CP'    4 CO'  CQ' H253 H254
CONECT      CQ'    4 NL'  CP' H263 H264
CONECT      CR'    4 C28  CO' H273 H274
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 N7'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT     H11'    1 CB'
CONECT     H193    1 CJ'
CONECT     H194    1 CJ'
CONECT     H184    1 CI'
CONECT     H185    1 CI'
CONECT     H186    1 CI'
CONECT     H203    1 CK'
CONECT     H204    1 CK'
CONECT     H223    1 CM'
CONECT     H224    1 CM'
CONECT     H233    1 CN'
CONECT     H234    1 CN'
CONECT     H24'    1 CO'
CONECT     H253    1 CP'
CONECT     H254    1 CP'
CONECT     H263    1 CQ'
CONECT     H264    1 CQ'
CONECT     H273    1 CR'
CONECT     H274    1 CR'
END   
HET    232            113
HETSYN     232 BIS INTERCALATOR D232
HETNAM     232 1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]-E
HETNAM   2 232 THYL]-PIPERIDIN-4-YL]-PROPANE
FORMUL      232    C49 H56 N6 O2 2+

RESIDUE   233     50
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H9   H10
CONECT      O2     2 C2   H6
CONECT      O3     2 C3   H7
CONECT      O4     2 C4   H8
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H11
CONECT      N1     3 C1   C7   H12
CONECT      O7     1 C7
CONECT      C7     3 N1   O7   C8
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  N13  H21  H22
CONECT      N13    3 C12  C14  H23
CONECT      C14    3 N13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  C17
CONECT      C17    4 O16  H24  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H6     1 O2
CONECT      H7     1 O3
CONECT      H8     1 O4
CONECT      H11    1 O6
CONECT      H12    1 N1
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 N13
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C17
END   
HET    233             50
HETSYN     233 BMSC-0013
HETNAM     233 [5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2
HETNAM   2 233 -YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER
FORMUL      233    C14 H26 N2 O8

RESIDUE   234     46
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   O12  C15
CONECT      O12    2 C7   N13
CONECT      N13    2 O12  C14
CONECT      C14    3 N13  C15  C16
CONECT      C15    3 C7   C14  H15
CONECT      C16    3 C14  O1   O2
CONECT      O1     2 C16  HO1
CONECT      O2     1 C16
CONECT      C8     3 C4   C41  H8
CONECT      C32    3 C33  C37  O3
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O14
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O4
CONECT      O11    1 C38
CONECT      O4     2 C38  C39
CONECT      C39    4 O4  H391 H392 H393
CONECT      O14    2 C36  H14
CONECT      O3     2 C32  C40
CONECT      C40    4 O3   C41 H401 H402
CONECT      C41    3 C8   C40  H41
CONECT      F1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      HO1    1 O1
CONECT      H8     1 C8
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H14    1 O14
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 C41
END   
HET    234             46
HETSYN     234 COMPOUND 9
HETNAM     234 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-
HETNAM   2 234 PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID
FORMUL      234    C21 H16 F1 N1 O7

RESIDUE   239     42
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C12
CONECT      N19    3 C17 H191 H192
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  C3   H13
CONECT      C3     3 C13  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C23
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   C10
CONECT      C10    3 C2   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C23    3 C6   O35  N24
CONECT      O35    1 C23
CONECT      N24    3 C23  C25  H24
CONECT      C25    3 N24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  C37
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      C37    4 C28  N38 H371 H372
CONECT      N38    3 C37 H381 H382
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H13    1 C13
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H24    1 N24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 N38
CONECT     H382    1 N38
END   
HET    239             42
HETSYN     239 6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2-NAPHTHALENECARB
HETSYN   2 239 OXAMIDINE
HETNAM     239 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2-
HETNAM   2 239 NAPHTHAMIDE
FORMUL      239    C19 H18 N4 O1

RESIDUE   23A     16
CONECT      C7     3 O8   C1   H7
CONECT      O8     1 C7
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C5   C3   H4
CONECT      O3     2 C3   HO3
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      HO3    1 O3
END   
HET    23A             16
HETNAM     23A 2,3-DIHYDROXYBENZALDEHYDE
FORMUL      23A    C7 H6 O3

RESIDUE   23D     51
CONECT      CAS    3 CAQ  CAM  HAS
CONECT      CAQ    3 CAS  CL1  CAP
CONECT      CL1    1 CAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAS  CAN  N6
CONECT      N6     3 CAM  C6   HN6
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   CAZ  C4
CONECT      CAZ    4 N9   CBA HAZ1 HAZ2
CONECT      CBA    4 CAZ HBA1 HBA2 HBA3
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N2
CONECT      N2     3 C2   CAG  HN2
CONECT      CAG    4 N2   CAF  CAA  HAG
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAD HAE1 HAE2
CONECT      CAD    4 CAE  CAC HAD1 HAD2
CONECT      CAC    4 CAD  CAA HAC1 HAC2
CONECT      CAA    4 CAG  CAC  NAB  HAA
CONECT      NAB    3 CAA HAB1 HAB2
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT      HN2    1 N2
CONECT      HAG    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HAA    1 CAA
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    23D             51
HETNAM     23D N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ET
HETNAM   2 23D HYL-9H-PURINE-2,6-DIAMINE
FORMUL      23D    C19 H24 Cl1 N7

RESIDUE   23F     21
CONECT      N      3 CA   H    H2
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HO     1 OXT
CONECT      HB     1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    23F             21
HETSYN     23F DEHYDROPHENYLALANINE
HETNAM     23F (2Z)-2-AMINO-3-PHENYLACRYLIC ACID
FORMUL      23F    C9 H9 N1 O2

RESIDUE   23M     34
CONECT      C1     3 C2   C5   C16
CONECT      C2     3 C1   N3   C13
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   C6
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 C2   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C1   C15  H16
CONECT      C17    3 C15  N18  N19
CONECT      N18    2 C17 HN18
CONECT      N19    3 C17 H191 H192
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    23M             34
HETNAM     23M 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
FORMUL      23M    C16 H15 N3

RESIDUE   23S     24
CONECT      CD2    3 CE2  CG   CZ3
CONECT      CE2    3 CD2  NE1  SEL
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      SEL    2 CE2  CZ2
CONECT      CZ2    3 SEL  CZ3  HZ2
CONECT      CZ3    3 CD2  CZ2  HZ3
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    23S             24
HETNAM     23S (S)-2-AMINO-3-(6H-SELENOLO[2,3-B]-PYRROL-4-YL)-PROPIONI
HETNAM   2 23S C ACID
FORMUL      23S    C9 H10 N2 O2 Se1

RESIDUE   23T     45
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG  HO1G
CONECT      O2G    1 PG
CONECT      O3G    2 PG  HO3G
xxCONECT     HO2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT     HO2B    1 O2B
xxCONECT     HO1G    1 O1G
xxCONECT     HO3G    1 O3G
END   
HET    23T             45
HETNAM     23T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
FORMUL      23T    C10 H17 N2 O13 P3

RESIDUE   242     48
CONECT      C4     3 C2   N3   H4
CONECT      C2     3 C4   C3   C8
CONECT      C3     3 C2   N2   C11
CONECT      N2     2 C3   C1
CONECT      C1     3 N2   N3   N15
CONECT      N3     2 C4   C1
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C10  C16
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C3   C10  H11
CONECT      N15    3 C1  H151 H152
CONECT      C16    3 C9   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C29
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  C25
CONECT      C25    4 C21 H251 H252 H253
CONECT      C29    3 C18  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32 HN31
CONECT      C32    3 N31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C5
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C5     4 C34  F3   F1   F2
CONECT      F3     1 C5
CONECT      F1     1 C5
CONECT      F2     1 C5
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     HN31    1 N31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    242             48
HETSYN     242 AMINOQUINAZOLINE 1
HETNAM     242 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETH
HETNAM   2 242 YL)PHENYL]BENZAMIDE
FORMUL      242    C23 H17 F3 N4 O1

RESIDUE   244     31
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   O9
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O12
CONECT      O9     2 C3   C10
CONECT      C10    3 O9   C11  C18
CONECT      C11    3 C4   C10  H11
CONECT      O12    2 C6   H12
CONECT      C13    4 C2   C14 H131 H132
CONECT      C14    2 C13  N17
CONECT      N17    1 C14
CONECT      C18    3 C10  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O28
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      O28    2 C21  H28
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H12    1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H28    1 O28
END   
HET    244             31
HETNAM     244 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETON
HETNAM   2 244 ITRILE
FORMUL      244    C16 H11 N1 O3

RESIDUE   24A     61
CONECT      C0A    4 C1A H0A1 H0A2 H0A3
CONECT      C1A    4 C0A  N9A H1A1 H1A2
CONECT      N9A    3 C1A  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  CS4
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N6A    3 C6A  CR1  H6A
CONECT      CR1    3 N6A  CR2  CR6
CONECT      CR2    3 CR1  CR3  HR2
CONECT      CR3    3 CR2  CR4  HR3
CONECT      CR4    3 CR3  CR5  PA
CONECT      CR5    3 CR4  CR6  HR5
CONECT      CR6    3 CR1  CR5  HR6
CONECT      PA     4 CR4  OA1  OA2  CAB
CONECT      OA1    2 PA   HA1
CONECT      OA2    1 PA
CONECT      CAB    4 PA   PB  HAB1 HAB2
CONECT      PB     4 CAB  OB1  OB2  OB3
CONECT      OB1    2 PB   HB1
CONECT      OB2    2 PB   HB2
CONECT      OB3    1 PB
CONECT      NS1    3 CS1 HS11 HS12
CONECT      CS1    4 NS1  CS2  CS6  HS1
CONECT      CS2    4 CS1  CS3 HS21 HS22
CONECT      CS3    4 CS2  CS4 HS31 HS32
CONECT      CS4    4 C2A  CS3  CS5  HS4
CONECT      CS5    4 CS4  CS6 HS51 HS52
CONECT      CS6    4 CS1  CS5 HS61 HS62
CONECT     H0A1    1 C0A
CONECT     H0A2    1 C0A
CONECT     H0A3    1 C0A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT      H8A    1 C8A
CONECT      H6A    1 N6A
CONECT      HR2    1 CR2
CONECT      HR3    1 CR3
CONECT      HR5    1 CR5
CONECT      HR6    1 CR6
xxCONECT      HA1    1 OA1
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
xxCONECT      HB1    1 OB1
xxCONECT      HB2    1 OB2
CONECT     HS11    1 NS1
CONECT     HS12    1 NS1
CONECT      HS1    1 CS1
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT      HS4    1 CS4
CONECT     HS51    1 CS5
CONECT     HS52    1 CS5
CONECT     HS61    1 CS6
CONECT     HS62    1 CS6
END   
HET    24A             61
HETNAM     24A {[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMIN
HETNAM   2 24A O}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID
FORMUL      24A    C20 H28 N6 O5 P2

RESIDUE   24B     16
CONECT      F2     1 C2
CONECT      F4     1 C4
CONECT      O1     2 C7   HO1
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 F2   C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 F4   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 O1   C1   H71  H72
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    24B             16
HETSYN     24B 2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHY
HETSYN   2 24B L)BENZENE
HETNAM     24B (2,4-DIFLUOROPHENYL)METHANOL
FORMUL      24B    C7 H6 F2 O1

RESIDUE   24I     37
CONECT      O5     1 C14
CONECT      C14    3 O5   O6   C13
CONECT      O6     2 C14  H6
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C10 H121 H122
CONECT      C10    4 C12  C9   C7   H10
CONECT      C9     3 C10  O4   O3
CONECT      O4     2 C9   H4
CONECT      O3     1 C9
CONECT      C7     4 C10  P1  H7C1 H7C2
CONECT      P1     4 C7   O1   O2   C6
CONECT      O1     1 P1
CONECT      O2     2 P1   H20
CONECT      C6     4 P1   C8  H6C1 H6C2
CONECT      C8     3 C6   C5   C4
CONECT      C5     3 C8   C3   H5
CONECT      C3     3 C5   C1   H3
CONECT      C4     3 C8   C2   HA
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C3   C2   I
CONECT      I      1 C1
CONECT      H6     1 O6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H10    1 C10
CONECT      H4     1 O4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
xxCONECT      H20    1 O2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      HA     1 C4
CONECT      H2     1 C2
END   
HET    24I             37
HETNAM     24I (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANE
HETNAM   2 24I DIOIC ACID
FORMUL      24I    C13 H16 I1 O6 P1

RESIDUE   24T     13
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   N
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CM
CONECT      C5     3 S1   C4   H5
CONECT      N      3 C2   HN1  HN2
CONECT      CM     4 C4   HM1  HM2  HM3
CONECT      H5     1 C5
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    24T             13
HETNAM     24T 2-AMINO-4-METHYLTHIAZOLE
FORMUL      24T    C4 H6 N2 S1

RESIDUE   254     57
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C11  C9
CONECT      C11    3 C2   C10  H11
CONECT      C15    3 C16  C20  C14
CONECT      C16    4 C15  C17  C23  C24
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C25  C26
CONECT      C20    3 C15  C19  C21
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    4 C16 H241 H242 H243
CONECT      C25    4 C19 H251 H252 H253
CONECT      C26    4 C19 H261 H262 H263
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C13    3 C14  C22  C12
CONECT      C14    3 C15  C13  H14
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C13  C21  H22
CONECT      C12    3 C7   C13  N1
CONECT      N1     2 C12  O3
CONECT      O3     2 N1   HO3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HO3    1 O3
END   
HET    254             57
HETSYN     254 SR11254
HETNAM     254 6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO
HETNAM   2 254 -NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID
FORMUL      254    C26 H27 N1 O3

RESIDUE   256     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   S10  H7
CONECT      C8     3 C7   O9   O13
CONECT      O9     2 C8   H9
CONECT      S10    4 C7   O12  O14  O15
CONECT      O12    2 S10  H12
CONECT      O13    1 C8
CONECT      O14    1 S10
CONECT      O15    1 S10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 O9
CONECT      H12    1 O12
END   
HET    256             22
HETSYN     256 RU79256
HETNAM     256 PHENYL(SULFO)ACETIC ACID
FORMUL      256    C8 H8 O5 S1

RESIDUE   25A    105
CONECT      O1P    2 P    H1P
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  P1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C6   C2
CONECT      P1     4 O2'  OBP  OCP  OF'
CONECT      OBP    2 P1  H11P
CONECT      OCP    1 P1
CONECT      OF'    2 P1   CF'
CONECT      CF'    4 OF'  CE' H151 H152
CONECT      CE'    4 CF'  OE'  CD' H14'
CONECT      OE'    2 CE'  CB'
CONECT      CB'    4 OE'  N19  CC' H11'
CONECT      N19    3 CB'  C18  C14
CONECT      C18    3 N19  N17  H18
CONECT      N17    2 C18  C15
CONECT      C15    3 N17  C14  C16
CONECT      C14    3 N19  C15  N13
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 C15  N11  N16
CONECT      N16    3 C16 H161 H162
CONECT      CC'    4 CB'  OC'  CD' H12'
CONECT      OC'    2 CC'  P2
CONECT      CD'    4 CE'  CC'  OD' H13'
CONECT      OD'    2 CD'  H1
CONECT      P2     4 OC'  OLP  OMP  OP'
CONECT      OLP    2 P2  H21P
CONECT      OMP    1 P2
CONECT      OP'    2 P2   CP'
CONECT      CP'    4 OP'  CO' H251 H252
CONECT      CO'    4 CP'  OO'  CN' H24'
CONECT      OO'    2 CO'  CL'
CONECT      CL'    4 OO'  N29  CM' H21'
CONECT      N29    3 CL'  C28  C24
CONECT      C28    3 N29  N27  H28
CONECT      N27    2 C28  C25
CONECT      C25    3 N27  C24  C26
CONECT      C24    3 N29  C25  N23
CONECT      N23    2 C24  C22
CONECT      C22    3 N23  N21  H22
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  N26
CONECT      N26    3 C26 H261 H262
CONECT      CM'    4 CL'  OM'  CN' H22'
CONECT      OM'    2 CM'  H5
CONECT      CN'    4 CO'  CM'  ON' H23'
CONECT      ON'    2 CN'  H4
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
xxCONECT     H11P    1 OBP
CONECT     H151    1 CF'
CONECT     H152    1 CF'
CONECT     H14'    1 CE'
CONECT     H11'    1 CB'
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT     H12'    1 CC'
CONECT     H13'    1 CD'
CONECT      H1     1 OD'
xxCONECT     H21P    1 OLP
CONECT     H251    1 CP'
CONECT     H252    1 CP'
CONECT     H24'    1 CO'
CONECT     H21'    1 CL'
CONECT      H28    1 C28
CONECT      H22    1 C22
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT     H22'    1 CM'
CONECT      H5     1 OM'
CONECT     H23'    1 CN'
CONECT      H4     1 ON'
END   
HET    25A            105
HETNAM     25A 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADEN
HETNAM   2 25A OSINE
FORMUL      25A    C30 H38 N15 O19 P3

RESIDUE   25T     14
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   N
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 S1   C4   CM
CONECT      N      3 C2   HN1  HN2
CONECT      CM     4 C5   HM1  HM2  HM3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    25T             14
HETNAM     25T 2-AMINO-5-METHYLTHIAZOLE
FORMUL      25T    C4 H7 N2 S1 1+

RESIDUE   262     20
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   O12  H7
CONECT      O8     2 C5   P9
CONECT      P9     4 O8   O10  O11  O14
CONECT      O10    2 P9   H10
CONECT      O11    2 P9   H11
CONECT      O14    1 P9
CONECT      O12    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
xxCONECT      H10    1 O10
xxCONECT      H11    1 O11
END   
HET    262             20
HETSYN     262 RU78262
HETNAM     262 2-FORMYLPHENYL DIHYDROGEN PHOSPHATE
FORMUL      262    C7 H7 O5 P1

RESIDUE   26A     38
CONECT      C10    4 N6  H101 H102 H103
CONECT      N6     3 C10  C9   C6
CONECT      C9     4 N6   H91  H92  H93
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
END   
HET    26A             38
HETNAM     26A 6N-DIMETHYLADENOSINE
FORMUL      26A    C12 H17 N5 O4

RESIDUE   26C     25
CONECT      O17    1 C15
CONECT      C15    3 O17  O16  C6
CONECT      O16    2 C15  H16
CONECT      C6     3 C15  C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C3   C12  C8
CONECT      C12    3 C7   F2   C11
CONECT      F2     1 C12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   F1
CONECT      F1     1 C8
CONECT      H16    1 O16
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    26C             25
HETNAM     26C 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID
FORMUL      26C    C13 H8 F2 O2

RESIDUE   26D     15
CONECT      N1     3 C3  HN11 HN12
CONECT      C3     3 N1   N3   C5
CONECT      N3     2 C3   C2
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C4   H6
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 N3   C4   N2
CONECT      N2     3 C2  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    26D             15
HETNAM     26D PYRIDINE-2,6-DIAMINE
FORMUL      26D    C5 H7 N3

RESIDUE   26P     24
CONECT      C1     3 O11  O12  C2
CONECT      O11    1 C1
CONECT      O12    2 C1   HOC
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   HO
CONECT      HOC    1 O12
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO     1 O72
END   
HET    26P             24
HETNAM     26P 2-AMINO-6-OXOPIMELIC ACID
FORMUL      26P    C7 H11 N1 O5

RESIDUE   270     17
CONECT      N1     2 C1   C2
CONECT      C1     4 N1   N3   N2   H1
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N3
CONECT      N3     2 C1   C7
CONECT      N2     3 C1   H21  H22
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    270             17
HETSYN     270 ZK-800270
HETNAM     270 2H-BENZOIMIDAZOL-2-YLAMINE
FORMUL      270    C7 H7 N3

RESIDUE   272     27
CONECT      C1     3 C2   C6   O24
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O10    2 C3   N11
CONECT      N11    2 O10  C12
CONECT      C12    3 C4   N11  C13
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  O23
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O22    2 C16  H22
CONECT      O23    2 C14  H23
CONECT      O24    2 C1   H24
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H22    1 O22
CONECT      H23    1 O23
CONECT      H24    1 O24
END   
HET    272             27
HETNAM     272 4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL
FORMUL      272    C13 H9 N1 O4

RESIDUE   274     69
CONECT      C22    3 O4   C19  N4
CONECT      O4     1 C22
CONECT      C19    3 C22  C18  C20
CONECT      C18    3 C19  C21  C17
CONECT      C21    4 C18 H211 H212 H213
CONECT      C20    3 C19  C23  N3
CONECT      C23    4 C20 H231 H232 H233
CONECT      N3     3 C20  C17  H3
CONECT      C17    3 C18  N3   C16
CONECT      C16    3 C17  C14  H16
CONECT      C14    3 C16  C12  C15
CONECT      C12    3 C14  C9   C13
CONECT      C9     3 C12  C8   H9
CONECT      C15    3 C14  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C15  C13  H2
CONECT      C13    3 C12  N2   C11
CONECT      C11    3 C13  C10  H11
CONECT      C10    3 C11  C8   H10
CONECT      C8     3 C9   C10  S1
CONECT      S1     4 C8   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C7   C3
CONECT      C7     4 N1  H7C1 H7C2 H7C3
CONECT      C3     3 N1   C1   C6
CONECT      C1     3 C3   C2   H1
CONECT      C2     3 C1   CL1  C4
CONECT      CL1    1 C2
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C3   C5   H6
CONECT      C24    4 C27  N4  H241 H242
CONECT      C27    4 C24  N5  H271 H272
CONECT      N5     3 C27  C28  C26
CONECT      C28    4 N5  H281 H282 H283
CONECT      C26    4 N5   C25 H261 H262
CONECT      C25    4 C26  N4  H251 H252
CONECT      N4     3 C22  C24  C25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H3     1 N3
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H2     1 N2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
END   
HET    274             69
HETSYN     274 MET KINASE INHIBITOR
HETNAM     274 (3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIMETHYL-4-[(4-METHYLPI
HETNAM   2 274 PERAZIN-1-YL)CARBONYL]-1H-PYRROL-2-YL}METHYLENE)-N-METH
HETNAM   3 274 YL-2-OXOINDOLINE-5-SULFONAMIDE
FORMUL      274    C28 H30 Cl1 N5 O4 S1

RESIDUE   277     53
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C15  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   N20  H6
CONECT      C15    4 C3   C17  C35  H15
CONECT      C17    4 C15  C18  N33  H17
CONECT      C18    3 C17  N19  O32
CONECT      N19    3 C18  C42  C45
CONECT      N20    3 C6   C22  C23
CONECT      C22    3 N20  C27  O31
CONECT      C23    4 N20 H231 H232 H233
CONECT      C27    4 C22 H271 H272 H273
CONECT      O31    1 C22
CONECT      O32    1 C18
CONECT      N33    3 C17 H331 H332
CONECT      C35    4 C15 H351 H352 H353
CONECT      C42    4 N19  C43 H421 H422
CONECT      C43    4 C42  C44  F52  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 N19  C44 H451 H452
CONECT      F52    1 C43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
END   
HET    277             53
HETNAM     277 N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-
HETNAM   2 277 1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMID
HETNAM   3 277 E
FORMUL      277    C17 H30 F1 N3 O2

RESIDUE   288     49
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   N5   C6
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C1   C8   H4
CONECT      N5     3 C2   C7   HN5
CONECT      C6     3 C2   C9   H6
CONECT      C7     3 C3   N5   C10
CONECT      C8     3 C4   C9  CL11
CONECT      C9     3 C6   C8   H9
CONECT      C10    3 C7   N12  O13
CONECT     CL11    1 C8
CONECT      N12    3 C10  C14  H12
CONECT      O13    1 C10
CONECT      C14    4 N12  C15 H141 H142
CONECT      C15    4 C14  N16  O17  H15
CONECT      N16    3 C15  C18  C19
CONECT      O17    2 C15  H17
CONECT      C18    4 N16  C20  C21  H18
CONECT      C19    4 N16  C22 H191 H192
CONECT      C20    4 C18  C23 H201 H202
CONECT      C21    4 C18  C24 H211 H212
CONECT      C22    4 C19  O25 H221 H222
CONECT      C23    4 C20  C24 H231 H232
CONECT      C24    4 C21  C23 H241 H242
CONECT      O25    2 C22  H25
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 N12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H17    1 O17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
END   
HET    288             49
HETNAM     288 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-HY
HETNAM   2 288 DROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE
FORMUL      288    C18 H24 Cl1 N3 O3

RESIDUE   292     39
CONECT      C1     4 C2   C3  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C1   C2   C4   H3
CONECT      C4     3 C3   C5   N8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   N9
CONECT      N7     3 C6   N8   H7
CONECT      N8     2 C4   N7
CONECT      N9     3 C6   C10  H9
CONECT      C10    3 N9   C11  O22
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C15  C21  H18
CONECT      C19    3 C14  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C18  C20  H21
CONECT      O22    1 C10
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 N7
CONECT      H9     1 N9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    292             39
HETSYN     292 PNU-292137 INHIBITOR
HETNAM     292 N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMI
HETNAM   2 292 DE
FORMUL      292    C18 H17 N3 O1

RESIDUE   299     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   O13
CONECT      C6     3 C1   C5   C12
CONECT      C7     4 C2   H71  H72  H73
CONECT      C11    3 C4   O20  H11
CONECT      C12    3 C6   O22  H12
CONECT      O13    2 C5   P14
CONECT      P14    4 O13  O15  O16  O17
CONECT      O15    2 P14  H15
CONECT      O16    2 P14  H16
CONECT      O17    1 P14
CONECT      O20    1 C11
CONECT      O22    1 C12
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
xxCONECT      H15    1 O15
xxCONECT      H16    1 O16
END   
HET    299             25
HETSYN     299 RU78299
HETNAM     299 2,6-DIFORMYL-4-METHYLPHENYL DIHYDROGEN PHOSPHATE
FORMUL      299    C9 H9 O6 P1

RESIDUE   2A6     45
CONECT      C2     3 N1   N3   N2
CONECT      C8     3 N7   N9   H8
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C8   C5   H7
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H7     1 N7
CONECT      H2     1 N2
CONECT      H18    1 C18
END   
HET    2A6             45
HETNAM     2A6 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
FORMUL      2A6    C18 H21 N5 O1

RESIDUE   2AA     75
CONECT      C13    4 N5  H131 H132 H133
CONECT      N5     3 C13  C12  C11
CONECT      C12    4 N5  H121 H122 H123
CONECT      C11    3 N5   C10  C6'
CONECT      C10    3 C11  C9'  H10
CONECT      C9'    3 C10  C8'  H9'
CONECT      C8'    3 C9'  C7'  H8'
CONECT      C7'    3 C8'  C6'  C2'
CONECT      C6'    3 C11  C7'  C5'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C7'  C3'  S1
CONECT      S1     4 C2'  O3'  O4'  N4
CONECT      O3'    1 S1
CONECT      O4'    1 S1
CONECT      N4     3 S1   C1'  HN4
CONECT      C1'    4 N4   C9  H1'1 H1'2
CONECT      C9     4 C1'  O2'  H91  H92
CONECT      O2'    2 C9   P2
CONECT      P2     4 O2'  O1'  O9   O8
CONECT      O1'    1 P2
CONECT      O9     2 P2   HO9
CONECT      O8     2 P2   P1
CONECT      P1     4 O8   O7   O6   O5
CONECT      O7     1 P1
CONECT      O6     2 P1   HO6
CONECT      O5     2 P1   C14
CONECT      C14    4 O5   C8  H141 H142
CONECT      C8     4 C14  O2   C7   H8
CONECT      O2     2 C8   C5
CONECT      C7     4 C8   O4   C6   H7
CONECT      O4     2 C7   HO4
CONECT      C6     4 C7   O3   C5   H6
CONECT      O3     2 C6   HO3
CONECT      C5     4 O2   C6   N3   H5
CONECT      N3     3 C5   C4   C1
CONECT      C4     3 N3   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C1
CONECT      C1     3 N3   N1   O1
CONECT      O1     1 C1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H10    1 C10
CONECT      H9'    1 C9'
CONECT      H8'    1 C8'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HN4    1 N4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H91    1 C9
CONECT      H92    1 C9
xxCONECT      HO9    1 O9
xxCONECT      HO6    1 O6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    2AA             75
HETNAM     2AA 5'-O-{[({[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONY
HETNAM   2 2AA L}AMINO)ETHYL]OXY}PHOSPHINATO)OXY]PHOSPHINATO}CYT
FORMUL      2AA    C23 H31 N5 O13 P2 S1

RESIDUE   2AB     23
CONECT      C1     4 C2   N9   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S10  C7
CONECT      N9     3 C1  HN91 HN92
CONECT      S10    3 C6   O12  O11
CONECT      O12    2 S10  H12
CONECT      O11    1 S10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H12    1 O12
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    2AB             23
HETNAM     2AB 4-(2-AMINOETHYL)BENZENESULFONIC ACID
FORMUL      2AB    C8 H11 N1 O2 S1

RESIDUE   2AC     18
CONECT      N      3 C1   HN1  HN2
CONECT      O      2 C2   HO
CONECT      C1     3 N    C2   C6
CONECT      C2     3 O    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      C8     4 C5   H81  H82  H83
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO     1 O
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    2AC             18
HETNAM     2AC 2-AMINO-P-CRESOL
FORMUL      2AC    C7 H9 N1 O1

RESIDUE   2AD     33
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1'  N    H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N      3 C2'  HN1  HN2
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    2AD             33
HETNAM     2AD 2'-AMINO-2'-DEOXYADENOSINE
FORMUL      2AD    C10 H14 N6 O3

RESIDUE   2AF     15
CONECT      N      3 C1   HN1  HN2
CONECT      O      2 C2   HO
CONECT      C1     3 N    C2   C6
CONECT      C2     3 O    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO     1 O
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    2AF             15
HETNAM     2AF 2-AMINOPHENOL
FORMUL      2AF    C6 H7 N1 O1

RESIDUE   2AH     95
CONECT      C1     4 C2   C24  O36  C41
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     4 N4   C6   C13  H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C5   C12  O14  H13
CONECT      O14    2 C13  H14
CONECT      C24    4 C1   C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O36    2 C1   H36
CONECT      C41    4 C1   N42 H411 H412
CONECT      N42    3 C41  N43  C44
CONECT      N43    3 N42  C45  H43
CONECT      C44    4 N42  C78 H441 H442
CONECT      C45    3 N43  O46  C47
CONECT      O46    1 C45
CONECT      C47    4 C45  C48  N51  H47
CONECT      C48    4 C47  C49  C50  C92
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48 H501 H502 H503
CONECT      N51    3 C47  C54  H51
CONECT      C54    3 N51  O55  O56
CONECT      O55    1 C54
CONECT      O56    2 C54  C91
CONECT      C78    3 C44  C79  C82
CONECT      C79    3 C78  C80  H79
CONECT      C80    3 C79  C81  H80
CONECT      C81    3 C80  C83  C96
CONECT      C82    3 C78  C83  H82
CONECT      C83    3 C81  C82  H83
CONECT      C91    4 O56 H911 H912 H913
CONECT      C92    4 C48 H921 H922 H923
CONECT      C93    3 C94  C98  H93
CONECT      C94    3 C93  C95  H94
CONECT      C95    3 C94  C96  H95
CONECT      C96    3 C81  C95  N97
CONECT      N97    2 C96  C98
CONECT      C98    3 C93  N97  H98
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H36    1 O36
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H43    1 N43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H47    1 C47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H51    1 N51
CONECT      H79    1 C79
CONECT      H80    1 C80
CONECT      H82    1 C82
CONECT      H83    1 C83
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT      H93    1 C93
CONECT      H94    1 C94
CONECT      H95    1 C95
CONECT      H98    1 C98
END   
HET    2AH             95
HETNAM     2AH {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-
HETNAM   2 2AH 1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-B
HETNAM   3 2AH ENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC
HETNAM   4 2AH  ACID METHYL ESTER
FORMUL      2AH    C39 H45 N5 O6

RESIDUE   2AL     15
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   O5   N7
CONECT      O5     1 C5
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     2 C4   C8
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C2  HN11 HN12
CONECT      O2     1 C2
CONECT      HN7    1 N7
CONECT      HN3    1 N3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    2AL             15
HETSYN     2AL ALLANTOIN
HETNAM     2AL 1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA
FORMUL      2AL    C4 H4 N4 O3

RESIDUE   2AM     37
CONECT      P      4 O1P  O2P  O3P  O2'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 P    C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    2AM             37
HETNAM     2AM ADENOSINE-2'-MONOPHOSPHATE
FORMUL      2AM    C10 H14 N5 O7 P1

RESIDUE   2AN     34
CONECT      C1     3 C2   N    C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      N      3 C1   C11  HN
CONECT      S      4 C9   O1   O2   O3
CONECT      C9     3 C8   S    C10
CONECT      C10    3 C1   C5   C9
CONECT      C11    3 N    C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN     1 N
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO3    1 O3
END   
HET    2AN             34
HETNAM     2AN 1-ANILINO-8-NAPHTHALENE SULFONATE
FORMUL      2AN    C16 H13 N1 O3 S1

RESIDUE   2AO     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      4 CA   OXT  HC1  HC2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    2AO             23
HETNAM     2AO (2S)-2-AMINOHEXAN-1-OL
FORMUL      2AO    C6 H15 N1 O1

RESIDUE   2AP     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C3   N
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N      3 C2  HN1A  HN2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN1A    1 N
CONECT      HN2    1 N
END   
HET    2AP             14
HETNAM     2AP 2-AMINOPYRIDINE
FORMUL      2AP    C5 H7 N2 1+

RESIDUE   2AQ     19
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   C3   N11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   N11
CONECT      N11    2 C2   C10
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    2AQ             19
HETSYN     2AQ 2-AMINOQUINOLINE
HETNAM     2AQ QUINOLIN-2-AMINE
FORMUL      2AQ    C9 H8 N2

RESIDUE   2AR     38
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  CX'  C3'  H4'
CONECT      CX'    4 C4'  C1' HX'1 HX'2
CONECT      C1'    4 CX'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2''  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     HX'1    1 CX'
CONECT     HX'2    1 CX'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT     H2''    1 C2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2AR             38
HETSYN     2AR [ADENIN-9-YL-3-HYDROXY-CYCLOPENTAN-5-YL]-METHYL-5'-PHOS
HETSYN   2 2AR PHATE
HETNAM     2AR 2'-DEOXYARISTEROMYCIN-5'-PHOSPHATE
FORMUL      2AR    C11 H16 N5 O5 P1

RESIDUE   2AS     19
CONECT      N      3 CA   H    HN
CONECT      CB     4 CG   CA   CBB  HB
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG  HOD2
CONECT      CA     4 N    CB   C    HA
CONECT      CBB    4 CB  HBB1 HBB2 HBB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN     1 N
CONECT      HB     1 CB
CONECT     HOD2    1 OD2
CONECT      HA     1 CA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HXT    1 OXT
END   
HET    2AS             19
HETNAM     2AS BETA-METHYL-ASPARTIC ACID
FORMUL      2AS    C5 H9 N1 O4

RESIDUE   2AT     44
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    3 CB'  CD'  HC'
CONECT      CD'    3 CC' HD'1 HD'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HC'    1 CC'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    2AT             44
HETNAM     2AT 2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE
FORMUL      2AT    C13 H19 N2 O9 P1

RESIDUE   2AU     35
CONECT      OP3    1 P
CONECT      P      4 OP3  OP1  O5'  OP2
CONECT      OP1    2 P   H1P1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  N2'  H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N2'    3 C2'  HA1 H2''
xxCONECT     H1P1    1 OP1
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA1    1 N2'
CONECT     H2''    1 N2'
CONECT      OP2    2 P   H2P1
xxCONECT     H2P1    1 OP2
END   
HET    2AU             35
HETNAM     2AU 2'-AMINOURIDINE
FORMUL      2AU    C9 H14 N3 O8 P1

RESIDUE   2AZ     66
CONECT      C1     4 C4   C6   H11  H12
CONECT      C9     4 C11  C4   N38  H9
CONECT      C11    3 C9   N12  N22
CONECT      C14    3 C15  C21  N13
CONECT      C15    3 C14  C16  CL2
CONECT      C16    3 C15  C18  H16
CONECT      C21    3 C14  N22  O37
CONECT      C27    3 C26  C29  H27
CONECT      C31    3 C33  C29  H31
CONECT      C33    3 C31  C35  H33
CONECT      C35    3 C33  C26  H35
CONECT      C4     4 C1   C9   C6   H4
CONECT      C6     4 C1   C4  H61A  H62
CONECT      N12    2 C11  N13
CONECT      N13    3 C14  N12  C18
CONECT      C18    3 C16  N13  H18
CONECT      CL2    1 C15
CONECT      N22    3 C11  C21  C23
CONECT      C23    4 N22  C26 H231 H232
CONECT      C26    3 C27  C35  C23
CONECT      C29    3 C27  C31  H29
CONECT      O37    1 C21
CONECT      N38    3 C9   C39  C51
CONECT      C39    4 N38  C42 H391 H392
CONECT      C42    4 C39  C45 H421 H422
CONECT      C45    4 C42  N48 H451 H452
CONECT      N48    3 C45 H481 H482
CONECT      C51    3 N38  O52  C53
CONECT      O52    1 C51
CONECT      C53    3 C51  C54  C61
CONECT      C54    3 C53  C56  H54
CONECT      C56    3 C54  C58  H56
CONECT      C58    3 C56  C59  C63
CONECT      C59    3 C58  C61  H59
CONECT      C61    3 C53  C59  H61
CONECT      C63    4 C58 H631 H632 H633
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H9     1 C9
CONECT      H16    1 C16
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H4     1 C4
CONECT     H61A    1 C6
CONECT      H62    1 C6
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H481    1 N48
CONECT     H482    1 N48
CONECT      H54    1 C54
CONECT      H56    1 C56
CONECT      H59    1 C59
CONECT      H61    1 C61
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H633    1 C63
END   
HET    2AZ             66
HETNAM     2AZ N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-D
HETNAM   2 2AZ IHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)ME
HETNAM   3 2AZ THYL]-4-METHYLBENZAMIDE
FORMUL      2AZ    C28 H30 Cl1 N5 O2

RESIDUE   2BD     46
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C1'  C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C6   C2   CAN
CONECT      CAN    4 N1   CAL  CAO  HAN
CONECT      CAL    3 CAN  CAM HAL2
CONECT      CAM    3 CAL HAM1 HAM2
CONECT      CAO    4 CAN  OAP HAO1 HAO2
CONECT      OAP    2 CAO  HAP
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      HAN    1 CAN
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAP    1 OAP
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2BD             46
HETNAM     2BD N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO PHO
HETNAM   2 2BD SPHORIC ACID
FORMUL      2BD    C14 H19 N4 O8 P1

RESIDUE   2BF     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   P    N    H7
CONECT      C8     3 C9   C13  C19
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      P      4 C7   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C7   C19  HN
CONECT      C19    4 C8   N   H191 H192
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    2BF             35
HETNAM     2BF ALPHA-BENZYL-AMINOBENZYL-PHOSPHONIC ACID
FORMUL      2BF    C14 H16 N1 O3 P1

RESIDUE   2BH     26
CONECT      NP1    3 C02 HP12 HP11
CONECT      C02    4 NP1  C03  C06  H02
CONECT      C03    3 C02  O04  O05
CONECT      O04    2 C03  H04
CONECT      O05    1 C03
CONECT      C06    4 C02  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  B    H09
CONECT      B      4 C09  O11  O12  O13
CONECT      O11    2 B    H11
CONECT      O12    2 B    H12
CONECT      O13    2 B    H13
CONECT     HP12    1 NP1
CONECT     HP11    1 NP1
CONECT      H02    1 C02
xxCONECT      H04    1 O04
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H11    1 O11
CONECT      H12    1 O12
CONECT      H13    1 O13
END   
HET    2BH             26
HETSYN     2BH DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID
HETNAM     2BH [(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY)BORAT
HETNAM   2 2BH E(1-)
FORMUL      2BH    C6 H13 B1 N1 O5 1-

RESIDUE   2BL     35
CONECT      C      3 CA   O    N
CONECT      CA     4 C    CB   CD   HA
CONECT      CB     4 CA   CC   N    HB
CONECT      CC     3 CB   OA   OB
CONECT      CD     4 CA   CE   HD1  HD2
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      CF     3 CG1  CG2  S
CONECT      CG1    3 CF   CH1  HG1
CONECT      CG2    3 CF   CH2  HG2
CONECT      CH1    3 CG1  CI   HH1
CONECT      CH2    3 CG2  CI   HH2
CONECT      CI     3 CH1  CH2  CJ
CONECT      CJ     4 CI   HJ1  HJ2  HJ3
CONECT      O      1 C
CONECT      OA     1 CC
CONECT      OB     2 CC   HOB
CONECT      OC     1 S
CONECT      OD     1 S
CONECT      S      4 CF   OC   OD   N
CONECT      N      3 C    CB   S
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      HH1    1 CH1
CONECT      HH2    1 CH2
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HJ3    1 CJ
CONECT      HOB    1 OB
END   
HET    2BL             35
HETNAM     2BL (3S, 4R)-1-TOLUENESULPHONYL-3-ETHYL-AZETIDIN-2-ONE-4-CA
HETNAM   2 2BL RBOXYLIC ACID
FORMUL      2BL    C13 H15 N1 O5 S1

RESIDUE   2BM      5
CONECT      C      4 BR1  BR2  H1   H2
CONECT      BR1    1 C
CONECT      BR2    1 C
CONECT      H1     1 C
CONECT      H2     1 C
END   
HET    2BM              5
HETNAM     2BM DIBROMOMETHANE
FORMUL      2BM    C1 H2 Br2

RESIDUE   2BN     27
CONECT      C2     4 N3   C7   C8   C11
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5  HC41 HC42
CONECT      C5     4 C4   C6   C8   HC5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C2   C6  HC71 HC72
CONECT      C8     4 C2   C5   C9   C10
CONECT      C9     4 C8  HC91 HC92 HC93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    4 C2  H111 H112 H113
CONECT      HN3    1 N3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    2BN             27
HETNAM     2BN (1R,4S)-2-AZABORNANE
FORMUL      2BN    C9 H17 N1

RESIDUE   2BR     13
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  BR1
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O3     2 C16  HO3
CONECT      BR1    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO3    1 O3
END   
HET    2BR             13
HETSYN     2BR BROMOPHENOL
HETNAM     2BR 2-BROMOPHENOL
FORMUL      2BR    C6 H5 Br1 O1

RESIDUE   2BT     49
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  CD' HC'1 HC'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      CD'    4 CC' HD'1 HD'2 HD'3
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    2BT             49
HETSYN     2BT 2'-O-BUTYL-5-METHYLURIDINE
HETNAM     2BT 2'-O-BUTYL-THYMIDINE
FORMUL      2BT    C14 H23 N2 O9 P1

RESIDUE   2BU     51
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   CB1  H6
CONECT      CB1    4 N6   CB2 HB12 HB11
CONECT      CB2    4 CB1  OH2  CB3  HB2
CONECT      OH2    2 CB2  HO2
CONECT      CB3    4 CB2  OH3  CB4  HB3
CONECT      OH3    2 CB3  HO3
CONECT      CB4    4 CB3  OH4 HB41 HB42
CONECT      OH4    2 CB4  HO4
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H6     1 N6
CONECT     HB12    1 CB1
CONECT     HB11    1 CB1
CONECT      HB2    1 CB2
CONECT      HO2    1 OH2
CONECT      HB3    1 CB3
CONECT      HO3    1 OH3
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT      HO4    1 OH4
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2BU             51
HETNAM     2BU (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSINE MO
HETNAM   2 2BU NO PHOSPHORIC ACID
FORMUL      2BU    C14 H22 N5 O9 P1

RESIDUE   2C2     22
CONECT      O10    2 C10 HO10
CONECT      C10    3 O10  O11  C9
CONECT      O11    1 C10
CONECT      C9     4 C10  O8   O2   C8
CONECT      O8     2 C9   HO8
CONECT      O2     2 C9   C2
CONECT      C2     3 O2   C1   C3
CONECT      C1     3 C2   C7   C6
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HO10    1 O10
CONECT      HO8    1 O8
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    2C2             22
HETNAM     2C2 (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID
FORMUL      2C2    C10 H8 O4

RESIDUE   2C5     50
CONECT      O2     2 C38  C1
CONECT      C38    4 O2   C40  C12 HC38
CONECT      C40    3 C38  C43  C47
CONECT      C43    3 C40  C44 HC43
CONECT      C44    3 C43  C45 HC44
CONECT      C45    3 C44  C46  C65
CONECT      C46    3 C45  C47 HC46
CONECT      C47    3 C40  C46 HC47
CONECT      C52    3 C53  C2  HC52
CONECT      C53    3 C52  CL1  C7
CONECT      CL1    1 C53
CONECT      C65    2 C45  N1
CONECT      C7     3 C53  C3   HC7
CONECT      N1     1 C65
CONECT      C2     3 C52  C4   HC2
CONECT      C3     3 C7   C4   C13
CONECT      C4     3 C2   C3   HC4
CONECT      C1     4 O2   C11 HC11 HC12
CONECT      N3     2 C10  C5
CONECT      C10    3 N3   C12 HC10
CONECT      C12    3 C38  C10  N4
CONECT      N4     3 C12  C5   C15
CONECT      C5     3 N3   N4   HC5
CONECT      C15    4 N4  H151 H152 H153
CONECT      N2     2 C11  C6
CONECT      C11    3 C1   N2   C13
CONECT      C13    3 C3   C11  C14
CONECT      C14    3 C13  C17 HC14
CONECT      C17    3 C14  C6   C9
CONECT      C6     3 N2   C17  CL2
CONECT      C9     2 C17  N5
CONECT      N5     1 C9
CONECT      CL2    1 C6
CONECT     HC38    1 C38
CONECT     HC43    1 C43
CONECT     HC44    1 C44
CONECT     HC46    1 C46
CONECT     HC47    1 C47
CONECT     HC52    1 C52
CONECT      HC7    1 C7
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC10    1 C10
CONECT      HC5    1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HC14    1 C14
END   
HET    2C5             50
HETNAM     2C5 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-MET
HETNAM   2 2C5 HYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE
FORMUL      2C5    C25 H17 Cl2 N5 O1

RESIDUE   2CA     67
CONECT      S1     4 O1   O2   C23  N05
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O4     1 C8
CONECT      O5     1 C14
CONECT      O6     2 C15  C21
CONECT      N2     3 C8   C01  HN2
CONECT      N3     3 C9   C14  HN3
CONECT      N4     2 C23  C27
CONECT      C8     3 O4   N2   C9
CONECT      C9     4 N3   C8   C10  HC9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    3 O5   N3   C15
CONECT      C15    3 O6   C14  C16
CONECT      C16    3 C15  C22  H16
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 O6   C20  C22
CONECT      C22    3 C16  C17  C21
CONECT      C23    3 S1   N4   C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N4   C26  H27
CONECT      C01    4 N2   C02  C07  H01
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  N05 H041 H042
CONECT      N05    3 S1   C04  C06
CONECT      C06    4 N05  C07 H061 H062
CONECT      O08    1 C07
CONECT      C07    3 C01  C06  O08
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H01    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H061    1 C06
CONECT     H062    1 C06
END   
HET    2CA             67
HETNAM     2CA BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(
HETNAM   2 2CA PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE
FORMUL      2CA    C26 H30 N4 O6 S1

RESIDUE   2CE     68
CONECT      C1     3 C2   C6   CL7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C1
CONECT      S8     2 C4   C9
CONECT      C9     4 S8   C10 H9C1 H9C2
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C14  C25  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C18  C22  H21
CONECT      C22    3 N21  N23  N24
CONECT      N23    2 C22  H23
CONECT      N24    3 C22 H241 H242
CONECT      C25    3 C13  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  H27
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  O30 H291 H292
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32 H311 H312
CONECT      C32    4 C31  O33 H321 H322
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  C35 H341 H342
CONECT      C35    3 C34  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35 H371 H372
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 N21
CONECT      H23    1 N23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H371    1 N37
CONECT     H372    1 N37
END   
HET    2CE             68
HETNAM     2CE N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO-
HETNAM   2 2CE PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PRO
HETNAM   3 2CE PIONAMIDE
FORMUL      2CE    C24 H31 Cl1 N6 O5 S1

RESIDUE   2CG     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1  CG2  HG1
CONECT      CD1    3 CG1  O11  O12
CONECT      O11    1 CD1
CONECT      O12    2 CD1 HO12
CONECT      CG2    4 CB   CG1  CD2  HG2
CONECT      CD2    3 CG2  O21  O22
CONECT      O21    2 CD2 HO21
CONECT      O22    1 CD2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HOXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 CG1
xxCONECT     HO12    1 O12
CONECT      HG2    1 CG2
xxCONECT     HO21    1 O21
END   
HET    2CG             23
HETSYN     2CG (2S,2'R,3'R)-2-(2',3'-dicarboxycyclopropyl)glycine, DCG
HETSYN   2 2CG  IV
HETNAM     2CG (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-di
HETNAM   2 2CG carboxylic acid
FORMUL      2CG    C7 H9 N1 O6

RESIDUE   2CH     13
CONECT      C1     3 C2   C6   O
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL8
CONECT      O      2 C1   H
CONECT      CL8    1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H      1 O
END   
HET    2CH             13
HETNAM     2CH 2-CHLOROPHENOL
FORMUL      2CH    C6 H5 Cl1 O1

RESIDUE   2CL     18
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL2
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O1   O2
CONECT      CL1    1 C2
CONECT      CL2    1 C6
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO2    1 O2
END   
HET    2CL             18
HETNAM     2CL (2,6-DICHLOROPHENYL)ACETIC ACID
FORMUL      2CL    C8 H6 Cl2 O2

RESIDUE   2CM     17
CONECT      C1     3 C2   C3   N4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   CL8
CONECT      N4     3 C1  HN41 HN42
CONECT      C5     3 C2   C9   HC5
CONECT      C6     4 C2  HC61 HC62 HC63
CONECT      C7     3 C3   C9   HC7
CONECT      CL8    1 C3
CONECT      C9     3 C5   C7   HC9
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HC7    1 C7
CONECT      HC9    1 C9
END   
HET    2CM             17
HETNAM     2CM 2-CHLORO-6-METHYL-ANILINE
FORMUL      2CM    C7 H8 Cl1 N1

RESIDUE   2CP     96
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H61  H62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA  HB1  HB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7 HOP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HN2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HN1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      S      2 CP1  CS1
CONECT      CS1    4 S    CS2 HS11 HS12
CONECT      CS2    4 CS1  CS3  CS4  HS2
CONECT      CS3    4 CS2 HS31 HS32 HS33
CONECT      CS4    3 CS2  OS4  OS5
CONECT      OS4    1 CS4
CONECT      OS5    2 CS4 HOS5
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT      HB1    1 CPB
CONECT      HB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT     HOP3    1 OP3
CONECT      HN2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HN1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     HS11    1 CS1
CONECT     HS12    1 CS1
CONECT      HS2    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT     HS33    1 CS3
xxCONECT     HOS5    1 OS5
END   
HET    2CP             96
HETNAM     2CP 2-CARBOXYPROPYL-COENZYME A
FORMUL      2CP    C25 H42 N7 O18 P3 S1

RESIDUE   2D7     40
CONECT      O6     1 C17
CONECT      C17    3 O6   C18  C14
CONECT      C18    4 C17 H181 H182 H183
CONECT      C14    3 C17  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  N3
CONECT      N3     3 C11  C10  H3
CONECT      C10    3 N3   O5   C8
CONECT      O5     1 C10
CONECT      C8     3 C10  C9   C7
CONECT      C9     3 C8   N1   H9
CONECT      N1     2 C9   N2
CONECT      N2     3 N1   C7   H2
CONECT      C7     3 C8   N2   C5
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HA
CONECT      C3     3 C2   C4   HB
CONECT      C4     3 C5   C3   O4
CONECT      O4     2 C4   H4
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H3     1 N3
CONECT      H9     1 C9
CONECT      H2     1 N2
CONECT      H6     1 C6
CONECT      HA     1 O2
CONECT      HB     1 C3
CONECT      H4     1 O4
END   
HET    2D7             40
HETNAM     2D7 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-
HETNAM   2 2D7 PYRAZOLE-4-CARBOXAMIDE
FORMUL      2D7    C18 H14 Cl1 N3 O4

RESIDUE   2D9     54
CONECT      C31    4 S28 H311 H312 H313
CONECT      S28    4 C31  O29  O30  C25
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C25    3 S28  C26  C24
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C19  H27
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C19  H23
CONECT      C19    3 C27  C23  C18
CONECT      C18    4 C19  N15 H181 H182
CONECT      N15    3 C18  C16  C14
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  N12 H171 H172
CONECT      C14    4 N15  C13 H141 H142
CONECT      C13    4 C14  N12 H131 H132
CONECT      N12    3 C17  C13  C3
CONECT      C3     3 N12  C2   C4
CONECT      C2     3 C3   N1   H2
CONECT      N1     2 C2   N5
CONECT      N5     3 N1   C4   H5
CONECT      C4     3 C3   N5   C6
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7  CL20  C9
CONECT     CL20    1 C8
CONECT      C9     3 C8   O21  C10
CONECT      O21    2 C9   H21
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  O22
CONECT      O22    2 C11  H22
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H2     1 C2
CONECT      H5     1 N5
CONECT      H7     1 C7
CONECT      H21    1 O21
CONECT      H10    1 C10
CONECT      H22    1 O22
END   
HET    2D9             54
HETNAM     2D9 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-
HETNAM   2 2D9 YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
FORMUL      2D9    C21 H23 Cl1 N4 O4 S1

RESIDUE   2DA     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    2DA             35
HETNAM     2DA 2',3'-DIDEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      2DA    C10 H14 N5 O5 P1

RESIDUE   2DB     20
CONECT      B      4 O6   O4   O5   O1
CONECT      O6     2 B    HO6
CONECT      O4     2 B    HO4
CONECT      O5     2 B    HO5
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 B    C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    2DB             20
HETNAM     2DB (S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXYBORATE
FORMUL      2DB    C3 H10 B1 O6 1-

RESIDUE   2DD     43
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   H4
CONECT      O2     2 C2   H2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   N2   C8
CONECT      N2     3 C7   N1   HA
CONECT      N1     2 N2   C9
CONECT      C9     3 N1   C8   H9
CONECT      C8     3 C7   C9   C10
CONECT      C10    3 C8   O5   N3
CONECT      O5     1 C10
CONECT      N3     3 C10  C17  HB
CONECT      C17    4 N3   C11 H171 H172
CONECT      C11    3 C17  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  S1
CONECT      S1     4 C14  O6   O7   N4
CONECT      O6     1 S1
CONECT      O7     1 S1
CONECT      N4     3 S1  H4N1 H4N2
CONECT      H3     1 C3
CONECT      H4     1 O4
CONECT      H2     1 O2
CONECT      H6     1 C6
CONECT      HA     1 N2
CONECT      H9     1 C9
CONECT      HB     1 N3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
END   
HET    2DD             43
HETSYN     2DD N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPH
HETSYN   2 2DD ENYL)-1H-PYRAZOLE-4-CARBOXAMIDE
HETNAM     2DD 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXY
HETNAM   2 2DD LIC ACID 4-SULFAMOYL-BENZYLAMIDE
FORMUL      2DD    C17 H15 Cl1 N4 O5 S1

RESIDUE   2DF     27
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C2   H1
CONECT      C2     3 N1   O2   H2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      O3'    2 C3'  H3T
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3T    1 O3'
END   
HET    2DF             27
HETNAM     2DF N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANOSYL-5-PHOSPHATE) FO
HETNAM   2 2DF RMAMIDE
FORMUL      2DF    C6 H12 N1 O7 P1

RESIDUE   2DG     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    2DG             23
HETNAM     2DG 2-DEOXY-BETA-D-GALACTOSE
FORMUL      2DG    C6 H12 O5

RESIDUE   2DI     29
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    2DI             29
HETSYN     2DI 2'3'-DIDEOXYINOSINE
HETNAM     2DI 9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-D
HETNAM   2 2DI IHYDRO-6H-PURIN-6-ONE
FORMUL      2DI    C10 H12 N4 O3

RESIDUE   2DM     46
CONECT      P      4 OP1  OP2  O1'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O1'    2 P    C1'
CONECT      O3'    2 C2' HO3'
CONECT      C1'    4 O1'  C2' H1'1 H1'2
CONECT      C2'    4 O3'  C1'  C3'  H2'
CONECT      C3'    4 C2'  O4' H3'1 H3'2
CONECT      O4'    2 C3'  C4'
CONECT      C4'    4 O4'  C1  H4'1 H4'2
CONECT      C1     3 C4'  C2   C11
CONECT      C2     3 C1   C3   H2
CONECT      C11    3 C1   C15  C10
CONECT      C15    3 C11  C12  C16
CONECT      C3     3 C2   C12  H3
CONECT      C12    3 C15  C3   C4
CONECT      C16    3 C15  C14  C13
CONECT      C5     3 C4   C13  H5
CONECT      C4     3 C12  C5   H4
CONECT      C10    3 C11  C9   H10
CONECT      C14    3 C16  C9   C8
CONECT      C9     3 C10  C14  H9
CONECT      C8     3 C14  C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C13  H6
CONECT      C13    3 C16  C5   C6
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
xxCONECT     HOP3    1 OP3
END   
HET    2DM             46
HETNAM     2DM 2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN PHOSPH
HETNAM   2 2DM ATE
FORMUL      2DM    C20 H19 O6 P1

RESIDUE   2DO     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      4 CA   O    OXT  HC
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      O      2 C    HO
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HC     1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO     1 O
CONECT      HXT    1 OXT
END   
HET    2DO             24
HETNAM     2DO (2S)-2-AMINOHEXANE-1,1-DIOL
FORMUL      2DO    C6 H15 N1 O2

RESIDUE   2DP    158
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O6   H41  H42
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   O8   H61  H62
CONECT      C11    4 C12  O1  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      C41    4 C42  O2  H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54  C55  H53
CONECT      C54    4 C53 H541 H542 H543
CONECT      C55    4 C53  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H591 H592 H593
CONECT      C60    4 C58 H601 H602 H603
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   C41
CONECT      O3     2 C3   P1
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 C4   P1
CONECT      O7     2 C5   HO7
CONECT      O8     2 C6   P2
CONECT      O9     1 P2
CONECT      O10    2 P2   HOA
CONECT      O11    2 P2   CM
CONECT      P1     4 O3   O4   O5   O6
CONECT      P2     4 O8   O9   O10  O11
CONECT      CM     4 O11  HM1  HM2  HM3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H53    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT      H58    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
xxCONECT      HO5    1 O5
CONECT      HO7    1 O7
xxCONECT      HOA    1 O10
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    2DP            158
HETNAM     2DP 3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2-DI[2,
HETNAM   2 2DP 6,10,14-TETRAMETHYL-HEXADECAN-16-YL]GLYCEROL
FORMUL      2DP    C47 H98 O11 P2

RESIDUE   2DT     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4' H3'1 H3'2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    2DT             35
HETSYN     2DT 2',3'-DIDEOXYTHYMIDINE-5'-MONOPHOSPHATE
HETNAM     2DT 3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE
FORMUL      2DT    C10 H15 N2 O7 P1

RESIDUE   2E1     45
CONECT      C19    4 C20  N24 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      C17    4 C16  N21 H171 H172
CONECT      C16    4 C17  N24 H161 H162
CONECT      N21    3 C20  C17  C3
CONECT      C3     3 N21  C2   C4
CONECT      C2     3 C3   C8   N1
CONECT      C8     3 C2   O9   N10
CONECT      N24    3 C19  C16  H24
CONECT      O9     1 C8
CONECT      N10    3 C8   C26  H10
CONECT      C26    4 N10  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      N1     2 C2   N5
CONECT      N5     3 N1   C4   H5
CONECT      C4     3 C3   N5   C6
CONECT      C6     3 C4   C11  C15
CONECT      C11    3 C6   C12  H11
CONECT      C12    3 C11 CL25  C13
CONECT     CL25    1 C12
CONECT      C13    3 C12  O24  C14
CONECT      O24    2 C13  HA
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C6   C14  O23
CONECT      O23    2 C15  H23
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H24    1 N24
CONECT      H10    1 N10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      HA     1 O24
CONECT      H14    1 C14
CONECT      H23    1 O23
END   
HET    2E1             45
HETNAM     2E1 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-
HETNAM   2 2E1 YL-1H-PYRAZOLE-3-CARBOXAMIDE
FORMUL      2E1    C16 H20 Cl1 N5 O3

RESIDUE   2EA     52
CONECT      C1     3 C2   C6   C20
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   N1   H8
CONECT      N1     2 C8   C9
CONECT      C9     3 C4   N1   H9
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N2
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N2     2 C12  C16
CONECT      C16    3 N2   C17  H16
CONECT      C17    4 C13  C16  C25  H17
CONECT      C18    3 N3   C22  H18
CONECT      N3     2 C18  C19
CONECT      C19    3 N3   C20  H19
CONECT      C20    3 C1   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C18  C21  O1
CONECT      O1     2 C22  C24
CONECT      C24    4 O1   C23 H241 H242
CONECT      C23    4 C24  C25  N4   H23
CONECT      C25    4 C17  C23 H251 H252
CONECT      N4     3 C23 HN41 HN42
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    2EA             52
HETNAM     2EA (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3
HETNAM   2 2EA -YL)OXY]METHYL}ETHYLAMINE
FORMUL      2EA    C25 H22 N4 O1

RESIDUE   2EG     43
CONECT      OP3    1 P
CONECT      OP1    2 P    HO3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP2    2 P    HO2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO1
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N3   N1   N2
CONECT      N2     3 C2   C21  H21
CONECT      C21    4 N2   C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HO1    1 O3'
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP1
END   
HET    2EG             43
HETNAM     2EG 2'-DEOXY-N-ETHYLGUANOSINE 5'-PHOSPHATE
FORMUL      2EG    C12 H18 N5 O7 P1

RESIDUE   2EP     23
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   C1'  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C1'    4 C2   C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    2EP             23
HETNAM     2EP 2-ETHYLPIPERIDINE
FORMUL      2EP    C7 H15 N1

RESIDUE   2EZ     15
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     4 C2   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    2EZ             15
HETNAM     2EZ 2-ETHYLIMIDAZOLE
FORMUL      2EZ    C5 H8 N2

RESIDUE   2FA     32
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   F    N1
CONECT      F      1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
END   
HET    2FA             32
HETSYN     2FA 2-FLUOROADENOSINE
HETNAM     2FA 2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHY
HETNAM   2 2FA DRO-FURAN-3,4-DIOL
FORMUL      2FA    C10 H12 F1 N5 O4

RESIDUE   2FD     31
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   F    N1
CONECT      F      1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    2FD             31
HETSYN     2FD 2-FLUORO-2'-DEOXYADENOSINE
HETNAM     2FD 5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHY
HETNAM   2 2FD DRO-FURAN-3-OL
FORMUL      2FD    C10 H12 F1 N5 O3

RESIDUE   2FG     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      F2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    2FG             23
HETNAM     2FG 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE
FORMUL      2FG    C6 H11 F1 O5

RESIDUE   2FH     85
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CG
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H1A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      CG     3 CHA  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H1A    1 O2A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H1D    1 O1D
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    2FH             85
HETNAM     2FH 2-PHENYLHEME
FORMUL      2FH    C40 H36 Fe1 N4 O4 2+

RESIDUE   2FL     44
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C4'
CONECT      F2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
END   
HET    2FL             44
HETSYN     2FL 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSYL-BETA-D-GLUCOPY
HETSYN   2 2FL RANOSE
HETNAM     2FL 2-FLUORO-2-DEOXY-LACTOSE
FORMUL      2FL    C12 H21 F1 O10

RESIDUE   2FM     20
CONECT      O      2 C    HO
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   FZ1  FZ2  HE
CONECT      FZ1    1 CE
CONECT      FZ2    1 CE
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE     1 CE
END   
HET    2FM             20
HETSYN     2FM DIFLUOROMETHIONINE
HETNAM     2FM S-(DIFLUOROMETHYL)HOMOCYSTEINE
FORMUL      2FM    C5 H9 F2 N1 O2 S1

RESIDUE   2FP     34
CONECT      P1     4 O1   O11  O12  O13
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   O6   H61 H62A
CONECT      O6     2 C6   P6
CONECT      O11    2 P1   HOB
CONECT      O12    2 P1   HOC
CONECT      O13    1 P1
CONECT      P6     4 O6   O61  O62  O63
CONECT      O61    1 P6
CONECT      O62    2 P6   H62
CONECT      O63    2 P6   H63
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT     H62A    1 C6
xxCONECT      HOB    1 O11
xxCONECT      HOC    1 O12
xxCONECT      H62    1 O62
xxCONECT      H63    1 O63
END   
HET    2FP             34
HETNAM     2FP 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM)
FORMUL      2FP    C6 H14 O12 P2

RESIDUE   2FU     10
CONECT      C1     3 C2   C5   H1
CONECT      O3     1 C2
CONECT      C2     3 C1   O3   H2
CONECT      C7     3 C5   O8   H7
CONECT      C5     3 C1   C7   H5
CONECT      O8     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H5     1 C5
END   
HET    2FU             10
HETNAM     2FU BUT-2-ENEDIAL
FORMUL      2FU    C4 H4 O2

RESIDUE   2GG     44
CONECT      C22    4 O21 H221 H222 H223
CONECT      O21    2 C22  C18
CONECT      C18    3 O21  C19  C17
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C7   H20
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C7   H16
CONECT      C7     3 C20  C16  C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C8   N1
CONECT      C8     3 C2   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C26  H10
CONECT      C26    4 N10  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      N1     2 C2   O3
CONECT      C4     3 C3   C6   O3
CONECT      C6     3 C4   C11  C15
CONECT      C11    3 C6   C12  H11
CONECT      C12    3 C11 CL25  C13
CONECT     CL25    1 C12
CONECT      C13    3 C12  O24  C14
CONECT      O24    2 C13  H24
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C6   C14  O23
CONECT      O23    2 C15  H23
CONECT      O3     2 N1   C4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H10    1 N10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H11    1 C11
CONECT      H24    1 O24
CONECT      H14    1 C14
CONECT      H23    1 O23
END   
HET    2GG             44
HETNAM     2GG 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPH
HETNAM   2 2GG ENYL)ISOXAZOLE-3-CARBOXAMIDE
FORMUL      2GG    C19 H17 Cl1 N2 O5

RESIDUE   2GL     27
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CO4
CONECT      CME    4 CO4 HM41 HM42 HM43
CONECT      CO4    3 O4   CME  OC4
CONECT      OC4    1 CO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     HM41    1 CME
CONECT     HM42    1 CME
CONECT     HM43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    2GL             27
HETNAM     2GL 4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE
FORMUL      2GL    C8 H14 O5

RESIDUE   2GP     38
CONECT      P      4 O1P  O2P  O3P  O2'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 P    C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    2GP             38
HETNAM     2GP GUANOSINE-2'-MONOPHOSPHATE
FORMUL      2GP    C10 H14 N5 O8 P1

RESIDUE   2GS     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O2   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   C7
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    2GS             27
HETNAM     2GS 2-O-METHYL-ALPHA-D-GALACTOPYRANOSE
FORMUL      2GS    C7 H14 O6

RESIDUE   2GT     42
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    2 CB'  CD'
CONECT      CD'    2 CC'  HD'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HD'    1 CD'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    2GT             42
HETNAM     2GT 2'-O-PROPARGYL THYMIDINE-5'-MONOPHOSPHATE
FORMUL      2GT    C13 H17 N2 O9 P1

RESIDUE   2HA     12
CONECT      O1     2 C1   H1
CONECT      O2     1 C2
CONECT      O3     2 C3   H3
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      C2     3 O2   C1   C3
CONECT      C3     4 O3   C2  H3C1 H3C2
CONECT      H1     1 O1
CONECT      H3     1 O3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
END   
HET    2HA             12
HETNAM     2HA DIHYDROXYACETONE
FORMUL      2HA    C3 H6 O3

RESIDUE   2HC     20
CONECT      CA     3 C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  OH
CONECT      OH     2 CD2  HOH
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB     1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
END   
HET    2HC             20
HETSYN     2HC TRANS-2-HYDROXYCINNAMIC ACID; O-COUMARIC ACID
HETNAM     2HC (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID
FORMUL      2HC    C9 H8 O3

RESIDUE   2HI     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O5
CONECT      O1     2 C4   C9
CONECT      C7     3 C3   O2   C8
CONECT      O2     1 C7
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 O1   C8   O3   H9
CONECT      O3     2 C9   HO3
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O4
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O4     2 C13  HO4
CONECT      O5     2 C6   HO5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO3    1 O3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    2HI             32
HETSYN     2HI 2,7,4'-TRIHYDROXYISOFLAVANONE
HETNAM     2HI (2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4
HETNAM   2 2HI H-CHROMEN-4-ONE
FORMUL      2HI    C15 H12 O5

RESIDUE   2HP      7
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     1 P
CONECT      O2     1 P
CONECT      O3     2 P    HO3
CONECT      O4     2 P    HO4
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
END   
HET    2HP              7
HETNAM     2HP DIHYDROGENPHOSPHATE ION
FORMUL      2HP    H2 O4 P1 1-

RESIDUE   2HR     47
CONECT      C6     4 C5   H61  H62  H63
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   P    H11 H12A
CONECT      P      4 C1   O    O1   O2
CONECT      O      2 P    HO
CONECT      O1     2 P    C7
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      O2     1 P
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      HO     1 O
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    2HR             47
HETNAM     2HR HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-PHENYLPROPYL ESTER
FORMUL      2HR    C16 H27 O3 P1

RESIDUE   2HS     47
CONECT      C6     4 C5   H61  H62  H63
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   P    H11 H12A
CONECT      P      4 C1   O    O1   O2
CONECT      O      2 P    HO
CONECT      O1     2 P    C7
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      O2     1 P
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      HO     1 O
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    2HS             47
HETNAM     2HS HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER
FORMUL      2HS    C16 H27 O3 P1

RESIDUE   2IB     15
CONECT      C      4 C1   H1   H2   H3A
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   I2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      I2     1 C2
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3A    1 C
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    2IB             15
HETNAM     2IB 2-IODOBENZYL GROUP
FORMUL      2IB    C7 H7 I1

RESIDUE   2IC     57
CONECT      C2     3 C3   C9   CL1
CONECT      C3     3 C2   C5   H3
CONECT      C8     3 C9   C6   N11
CONECT      C9     3 C2   C8   H9
CONECT      C12    3 N11  N13  O56
CONECT      C14    4 C15  C22  N13  C50
CONECT      C15    4 C14  N18 H151 H152
CONECT      N18    3 C15  C19  C36
CONECT      C19    4 N18  C22 H191 H192
CONECT      C22    4 C14  C19  C24  H22
CONECT      C24    3 C22  C32  C25
CONECT      C27    3 C25  C29  H27
CONECT      C30    3 C32  C29  H30
CONECT      C32    3 C24  C30  H32
CONECT      C34    2 C29  N35
CONECT      CL1    1 C2
CONECT      C5     3 C3   C6  CL57
CONECT      C6     3 C8   C5   H6
CONECT      N11    3 C8   C12  C50
CONECT      N13    3 C12  C14  C52
CONECT      C25    3 C24  C27  H25
CONECT      C29    3 C27  C30  C34
CONECT      N35    1 C34
CONECT      C36    4 N18  C39 H361 H362
CONECT      C39    3 C36  S40  C44
CONECT      S40    2 C39  C41
CONECT      C41    3 S40  C43  H41
CONECT      C43    3 C41  C44  C46
CONECT      C44    3 C39  C43  H44
CONECT      C46    3 C43  O47  O48
CONECT      O47    1 C46
CONECT      O48    2 C46 HO48
CONECT      C50    3 C14  N11  O51
CONECT      O51    1 C50
CONECT      C52    4 N13 H521 H522 H523
CONECT      O56    1 C12
CONECT     CL57    1 C5
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H6     1 C6
CONECT      H25    1 C25
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H41    1 C41
CONECT      H44    1 C44
xxCONECT     HO48    1 O48
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
END   
HET    2IC             57
HETNAM     2IC 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-M
HETNAM   2 2IC ETHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]
HETNAM   3 2IC -3-THIOPHENECARBOXYLICACID
FORMUL      2IC    C26 H20 Cl2 N4 O4 S1

RESIDUE   2IG     53
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      N5     3 C10  C13  C18
CONECT      C13    4 N5   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O1  H151 H152
CONECT      O1     2 C15  C16
CONECT      C16    4 O1  H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 N5   C17  C19
CONECT      C19    3 C9   C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    2IG             53
HETNAM     2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMID
HETNAM   2 2IG INE-2,4-DIAMINE
FORMUL      2IG    C22 H25 N5 O1

RESIDUE   2IH     34
CONECT      C1     3 C5   N2   H1
CONECT      C5     3 C1   N4   H5
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N2   H3
CONECT      N2     3 C1   C3   C6
CONECT      C6     4 N2   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C16  C13
CONECT      C16    3 N12  N15  H16
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C16  C14
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    2IH             34
HETSYN     2IH 1,6-DI(IMIDAZOL-1-YL)HEXANE
HETNAM     2IH 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE)
FORMUL      2IH    C12 H18 N4

RESIDUE   2IM     17
CONECT      N2     2 C1   HN2
CONECT      C1     3 N2   N1   C2
CONECT      N1     3 C1   C4   HN1
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   C3   H51  H52
CONECT      C3     4 C5   C2   H31  H32
CONECT      C2     4 C1   C3   H21  H22
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    2IM             17
HETNAM     2IM PIPERIDIN-2-IMINE
FORMUL      2IM    C5 H10 N2

RESIDUE   2IN     56
CONECT      N4     3 C18 HN41 HN42
CONECT      N5     2 C18  HN5
CONECT      C18    3 N4   N5   C14
CONECT      C14    3 C18  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C17  H12
CONECT      C17    3 C12  C16  C11
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C11    4 C17  N3  H111 H112
CONECT      N3     3 C11  C10  HN3
CONECT      C10    3 N3   O5   C8
CONECT      O5     1 C10
CONECT      C8     4 C10  N2   H81  H82
CONECT      N2     3 C8   C7   HN2
CONECT      C7     3 N2   O4   C5
CONECT      O4     1 C7
CONECT      C5     4 C7   C6   N1   H5
CONECT      C6     4 C5   O3   H61  H62
CONECT      O3     2 C6   HO3
CONECT      N1     3 C5   S1   HN1
CONECT      S1     4 N1   O2   O1   C1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C1     4 S1   C4   H11 H12A
CONECT      C4     3 C1   C3   C19
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C21  H2
CONECT      C21    3 C2   C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C4   C20  H19
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN3    1 N3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      HN1    1 N1
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
END   
HET    2IN             56
HETNAM     2IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BEN
HETNAM   2 2IN ZYL}GLYCINAMIDE
FORMUL      2IN    C20 H25 N5 O5 S1

RESIDUE   2IP     34
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      P4     4 O4   O41  O42  O43
CONECT      O41    1 P4
CONECT      O42    2 P4  HO42
CONECT      O43    2 P4  HO43
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    1 P1
CONECT      O12    2 P1  HO12
CONECT      O13    2 P1  HO13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HO6    1 O6
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO12    1 O12
xxCONECT     HO13    1 O13
END   
HET    2IP             34
HETNAM     2IP D-MYO-INOSITOL-1,4-BISPHOSPHATE
FORMUL      2IP    C6 H14 O12 P2

RESIDUE   2KT     13
CONECT      C4     4 C3   H41  H42  H43
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 C3   O3   C1
CONECT      O3     1 C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO1    1 O1
END   
HET    2KT             13
HETSYN     2KT 2-OXOBUTANOIC ACID
HETNAM     2KT 2-KETOBUTYRIC ACID
FORMUL      2KT    C4 H6 O3

RESIDUE   2LG     48
CONECT      C4     4 C1   C9   H41  H42
CONECT      C6     4 C2   C9   H61  H62
CONECT      C7     3 C3   S5   N10
CONECT      C8     2 C3   N11
CONECT      C13    3 C15  C12  C16
CONECT      C15    3 C13  C17  H15
CONECT      C17    3 C15  C21  S20
CONECT      C21    3 C17  C18  H21
CONECT      C26    4 C28  N22 H261 H262
CONECT      C28    4 C26 H281 H282 H283
CONECT      C1     3 C4   C2   C3
CONECT      C2     3 C6   C1   S5
CONECT      C3     3 C7   C8   C1
CONECT      S5     2 C7   C2
CONECT      C9     4 C4   C6   H91  H92
CONECT      N10    3 C7   C12  H10
CONECT      N11    1 C8
CONECT      C12    3 C13  N10  O14
CONECT      O14    1 C12
CONECT      C16    3 C13  C18 CL19
CONECT      C18    3 C21  C16  H18
CONECT     CL19    1 C16
CONECT      S20    4 C17  N22  O23  O24
CONECT      N22    3 C26  S20  C25
CONECT      O23    1 S20
CONECT      O24    1 S20
CONECT      C25    4 N22  C27 H251 H252
CONECT      C27    4 C25 H271 H272 H273
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      H18    1 C18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    2LG             48
HETNAM     2LG 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHE
HETNAM   2 2LG N-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE
FORMUL      2LG    C19 H20 Cl1 N3 O3 S2

RESIDUE   2LP     20
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   O6
CONECT      C3     3 C1   C7   HC3
CONECT      C4     4 C1   C13 HC41 HC42
CONECT      C5     3 C2   C8   HC5
CONECT      O6     2 C2   HO6
CONECT      C7     3 C3   C8   HC7
CONECT      C8     3 C5   C7   HC8
CONECT      C13    3 C4   C14  H13
CONECT      C14    3 C13 H141 H142
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HO6    1 O6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    2LP             20
HETNAM     2LP 2-ALLYLPHENOL
FORMUL      2LP    C9 H10 O1

RESIDUE   2LU     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   HC1  HC2  HC3
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
END   
HET    2LU             22
HETSYN     2LU LEUCINE - REDUCED CARBONYL
HETNAM     2LU 2-AMINO-4-METHYL-PENTANYL GROUP
FORMUL      2LU    C6 H15 N1

RESIDUE   2MA     40
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6   HN6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   CM2  N3
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT      HN1    1 N1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    2MA             40
HETNAM     2MA 2-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      2MA    C11 H16 N5 O7 P1

RESIDUE   2MB     15
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   C2'
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT      H3     1 C3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    2MB             15
HETNAM     2MB 2-METHYL BUT-2-ENE
FORMUL      2MB    C5 H10

RESIDUE   2MC     93
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H3
CONECT      C3B    4 C2B  O3B  C4B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O9A    2 P3B  HO9
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H1
CONECT      OAP    2 CAP  H10
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O2   C2
CONECT      O2     1 C1
CONECT      C2     3 C1   C3   C2M
CONECT      C3     3 C2   H11  H12
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      H2     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H3     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO8    1 O8A
xxCONECT      HO9    1 O9A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H1     1 CAP
CONECT      H10    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
END   
HET    2MC             93
HETNAM     2MC METHACRYLYL-COENZYME A
FORMUL      2MC    C25 H40 N7 O17 P3 S1

RESIDUE   2MD     75
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O3B    2 PB   PA
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3A    2 PB   C10
CONECT      C10    4 O3A  C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  C7
CONECT      C12    4 C11  S12  C13  H12
CONECT      S12    2 C12  HS2
CONECT      C13    4 C12  S13  C14  H13
CONECT      S13    2 C13  HS3
CONECT      C14    4 C13  N15  C7   H14
CONECT      N15    3 C14  C16  HNF
CONECT      C16    3 N15  C15  C20
CONECT      C15    3 C16  O14  N17
CONECT      O14    1 C15
CONECT      N17    3 C15  C17  HNH
CONECT      C17    3 N17  N16  N18
CONECT      N16    3 C17 HNG1 HNG2
CONECT      N18    2 C17  C20
CONECT      C20    3 C16  N18  N8
CONECT      N8     3 C20  C7   HN8
CONECT      C7     4 O11  C14  N8   H7
CONECT      PA     4 O3B  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO2B    1 O2B
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HS2    1 S12
CONECT      H13    1 C13
CONECT      HS3    1 S13
CONECT      H14    1 C14
CONECT      HNF    1 N15
CONECT      HNH    1 N17
CONECT     HNG1    1 N16
CONECT     HNG2    1 N16
CONECT      HN8    1 N8
CONECT      H7     1 C7
xxCONECT     HO2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2MD             75
HETSYN     2MD MOLYBDENUM COFACTOR,BIS (MOLYBDOPTERIN GUANINE DINUCLEO
HETSYN   2 2MD TIDE)
HETNAM     2MD GUANYLATE-O'-PHOSPHORIC ACID MONO-(2-AMINO-5,6-DIMERCAP
HETNAM   2 2MD TO-4-OXO-3,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,1
HETNAM   3 2MD 0-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER
FORMUL      2MD    C20 H28 N10 O13 P2 S2

RESIDUE   2ME     12
CONECT      CA'    4 CB' HA'1 HA'2 HA'3
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    2ME             12
HETNAM     2ME METHOXYETHANE
FORMUL      2ME    C3 H8 O1

RESIDUE   2MG     41
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CM2  HN2
CONECT      CM2    4 N2  HM21 HM22 HM23
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    2MG             41
HETNAM     2MG 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE
FORMUL      2MG    C11 H16 N5 O8 P1

RESIDUE   2ML     25
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB1  CB2  C
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CG     4 CB1  CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    2ML             25
HETNAM     2ML 2-METHYLLEUCINE
FORMUL      2ML    C7 H15 N1 O2

RESIDUE   2MN     21
CONECT      OHD    2 CB6  HHD
CONECT      CB6    4 OHD  CB5  HB6  H6
CONECT      CB5    4 CB6  NC1  HB5  H5
CONECT      NC1    3 CB5  CC3  CC2
CONECT      CC3    3 NC1  CA5  NC4
CONECT      CA5    4 CC3 HA51 HA52 HA53
CONECT      NC4    2 CC3  CC5
CONECT      CC5    3 NC4  CC2  HC5
CONECT      CC2    3 NC1  CC5  NO
CONECT      NO     3 CC2  OB   OA
CONECT      OB     1 NO
CONECT      OA     1 NO
CONECT      HHD    1 OHD
CONECT      HB6    1 CB6
CONECT      H6     1 CB6
CONECT      HB5    1 CB5
CONECT      H5     1 CB5
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA53    1 CA5
CONECT      HC5    1 CC5
END   
HET    2MN             21
HETNAM     2MN 2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHANOL
FORMUL      2MN    C6 H9 N3 O3

RESIDUE   2MO      3
CONECT      MO     2 OT1  OT2
CONECT      OT1    1 MO
CONECT      OT2    1 MO
END   
HET    2MO              3
HETNAM     2MO MOLYBDENUM (IV)OXIDE
FORMUL      2MO    Mo1 O2

RESIDUE   2MP     19
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C5   H81  H82  H83
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    2MP             19
HETNAM     2MP 3,4-DIMETHYLPHENOL
FORMUL      2MP    C8 H10 O1

RESIDUE   2MR     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   CQ1
CONECT      CQ1    4 NH1 HQ11 HQ12 HQ13
CONECT      NH2    3 CZ   CQ2  HH2
CONECT      CQ2    4 NH2 HQ21 HQ22 HQ23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HQ11    1 CQ1
CONECT     HQ12    1 CQ1
CONECT     HQ13    1 CQ1
CONECT      HH2    1 NH2
CONECT     HQ21    1 CQ2
CONECT     HQ22    1 CQ2
CONECT     HQ23    1 CQ2
CONECT      HXT    1 OXT
END   
HET    2MR             32
HETNAM     2MR N3, N4-DIMETHYLARGININE
FORMUL      2MR    C8 H18 N4 O2

RESIDUE   2MT     21
CONECT      N      3 CA   CD1  H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD1
CONECT      CD1    4 N    SG   CD2  CD3
CONECT      CD2    4 CD1 HD21 HD22 HD23
CONECT      CD3    4 CD1 HD31 HD32 HD33
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT      HXT    1 OXT
END   
HET    2MT             21
HETSYN     2MT 2,2-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID;(DMT)THIAZOL
HETSYN   2 2MT IDINE
HETNAM     2MT (4R)-2,2-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      2MT    C6 H11 N1 O2 S1

RESIDUE   2MU     40
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  C6'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      C6'    4 O2' H6'1 H6'2 H6'3
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    2MU             40
HETNAM     2MU 2',5-DIMETHYLURIDINE-5'-MONOPHOSPHATE
FORMUL      2MU    C11 H17 N2 O9 P1

RESIDUE   2MZ     12
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     4 C2   H61  H62  H63
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    2MZ             12
HETNAM     2MZ 2-METHYLIMIDAZOLE
FORMUL      2MZ    C4 H6 N2

RESIDUE   2ND     30
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
END   
HET    2ND             30
HETNAM     2ND 2'-DEOXYINOSINE
FORMUL      2ND    C10 H12 N4 O4

RESIDUE   2NH    110
CONECT      CD1    4 CG4 HD11 HD12 HD13
CONECT      CG4    4 CD1  CB4 HG41 HG42
CONECT      CB4    4 CG4  CG3  CA4  HB4
CONECT      CG3    4 CB4 HG31 HG32 HG33
CONECT      CA4    4 CB4  N3   C22  HA4
CONECT      N3     3 CA4  C19  HN3
CONECT      C19    3 N3   O20  CA3
CONECT      O20    1 C19
CONECT      CA3    4 C19  N2   CB3  HA3
CONECT      N2     3 CA3  C17  HN2
CONECT      C17    3 N2   O18  CA2
CONECT      O18    1 C17
CONECT      CA2    4 C17  CB2  N    HA2
CONECT      CB2    4 CA2  SG  HB21 HB22
CONECT      SG     2 CB2  C
CONECT      C      4 SG   C2   H1   H2A
CONECT      C2     3 C    C1   H2
CONECT      C1     3 C2   C4   C3
CONECT      C4     4 C1   H41  H42  H43
CONECT      C3     4 C1   C5   H31  H32
CONECT      C5     4 C3   C7   H51  H52
CONECT      C7     3 C5   C6   H7
CONECT      C6     3 C7   C8   C9
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      N      3 CA2  C15  HN
CONECT      C15    3 N    CA   O16
CONECT      CA     4 C15  HA1 HA2A HA3A
CONECT      O16    1 C15
CONECT      CB3    4 CA3  CG1  CG2  HB3
CONECT      CG1    4 CB3 HG11 HG12 HG13
CONECT      CG2    4 CB3 HG21 HG22 HG23
CONECT      C22    3 CA4  O23  N4
CONECT      O23    1 C22
CONECT      N4     3 C22  CA5  HN4
CONECT      CA5    4 N4   CB5  C24  HA5
CONECT      CB5    4 CA5  CG  HB51 HB52
CONECT      CG     4 CB5  SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C24    3 CA5  OT1  OT2
CONECT      OT1    1 C24
CONECT      OT2    2 C24  HT2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HG41    1 CG4
CONECT     HG42    1 CG4
CONECT      HB4    1 CB4
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HA4    1 CA4
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT     HA2A    1 CA
CONECT     HA3A    1 CA
CONECT      HB3    1 CB3
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN4    1 N4
CONECT      HA5    1 CA5
CONECT     HB51    1 CB5
CONECT     HB52    1 CB5
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
xxCONECT      HT2    1 OT2
END   
HET    2NH            110
HETNAM     2NH N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIEN
HETNAM   2 2NH YL]-L-CYSTEINYL-D-VALYL-L-ISOLEUCYL-L-METHIONINE
FORMUL      2NH    C36 H62 N4 O6 S2

RESIDUE   2NI     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    2 C10  N1
CONECT      N1     1 C13
CONECT      O1     2 C3   C14
CONECT      C14    4 O1   C15 H141 H142
CONECT      C15    4 C14  N2  H151 H152
CONECT      N2     3 C15  C16  C17
CONECT      C16    4 N2  H161 H162 H163
CONECT      C17    3 N2   O2   N3
CONECT      O2     1 C17
CONECT      N3     3 C17  O3   HN3
CONECT      O3     2 N3   HO3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN3    1 N3
CONECT      HO3    1 O3
END   
HET    2NI             40
HETNAM     2NI N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROX
HETNAM   2 2NI Y-N-METHYLUREA
FORMUL      2NI    C17 H17 N3 O3

RESIDUE   2NO      3
CONECT      N      2 O1   O2
CONECT      O1     1 N
CONECT      O2     1 N
END   
HET    2NO              3
HETNAM     2NO NITROGEN DIOXIDE
FORMUL      2NO    N1 O2

RESIDUE   2NP     26
CONECT      C1     3 O11  O12  C2
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      C2     4 C1   N2   C3   H21
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C8   C7
CONECT      C8     3 C6   H81  H82
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   H72
CONECT      H12    1 O12
CONECT      H21    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H72    1 O72
END   
HET    2NP             26
HETNAM     2NP L-2-AMINO-6-METHYLENE-PIMELIC ACID
FORMUL      2NP    C8 H13 N1 O4

RESIDUE   2NT     50
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  OD' HC'1 HC'2
CONECT      OD'    2 CC'  NE'
CONECT      NE'    3 OD'  CF'  HE'
CONECT      CF'    4 NE'  OG' HF'1 HF'2
CONECT      OG'    2 CF'  HG'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT      HE'    1 NE'
CONECT     HF'1    1 CF'
CONECT     HF'2    1 CF'
CONECT      HG'    1 OG'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2NT             50
HETNAM     2NT 2'-O-[2-[HYDROXY(METHYLENEAMINO)OXY]ETHYL THYMIDINE-5'-
HETNAM   2 2NT MONOPHOSPHATE
FORMUL      2NT    C13 H22 N3 O11 P1

RESIDUE   2O7     43
CONECT      C1     4 C9   C14  N2   C29
CONECT      C3     4 N2   C6   H31  H32
CONECT      C9     4 C1   C6   H91  H92
CONECT      C12    3 C13  O28  N2
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C1   C13  C15
CONECT      C15    2 C14  N16
CONECT      C20    3 C21  C18 CL27
CONECT      C21    3 C20  C23  H21
CONECT      C24    3 C17  C23  H24
CONECT      O28    1 C12
CONECT      C32    3 C33  C29  C40
CONECT      C33    3 C32  C35  H33
CONECT      C35    3 C33  C37  H35
CONECT      N2     3 C1   C3   C12
CONECT      C6     4 C3   C9   H61  H62
CONECT      N16    1 C15
CONECT      C17    3 C13  C24  C18
CONECT      C18    3 C20  C17  H18
CONECT      C23    3 C21  C24 CL26
CONECT     CL26    1 C23
CONECT     CL27    1 C20
CONECT      C29    4 C1   C32 H291 H292
CONECT      C37    3 C35  C38  C42
CONECT      C38    3 C37  C40  H38
CONECT      C40    3 C32  C38  H40
CONECT      C42    2 C37  N43
CONECT      N43    1 C42
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H18    1 C18
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H38    1 C38
CONECT      H40    1 C40
END   
HET    2O7             43
HETSYN     2O7 (7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2
HETSYN   2 2O7 ,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile
HETNAM     2O7 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo
HETNAM   2 2O7 -2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carboni
HETNAM   3 2O7 trile
FORMUL      2O7    C22 H15 Cl2 N3 O1

RESIDUE   2OB    125
CONECT      O2     1 C48
CONECT      C48    3 O2   O1   C47
CONECT      O1     2 C48  C3
CONECT      C3     4 O1   C2   C4   H3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C10  C6
CONECT      C10    4 C5   C9   C19  C1
CONECT      C9     4 C10  C11  C8   H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C18  C17  C14
CONECT      C18    4 C13 H181 H182 H183
CONECT      C17    4 C13  C20  C16  H17
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C27  C26  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      C21    4 C20 H211 H212 H213
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C13  C15  C8   H14
CONECT      C8     4 C9   C14  C7   H8
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     3 C5   C7   H6
CONECT      C19    4 C10 H191 H192 H193
CONECT      C1     4 C2   C10  H11  H12
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32 H311 H312 H313
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    2OB            125
HETSYN     2OB (3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-OCT
HETSYN   2 2OB ADEC-9-ENOATE
HETNAM     2OB CHOLESTERYL OLEATE
FORMUL      2OB    C45 H78 O2

RESIDUE   2OF      7
CONECT      FE     2 O1   O2
CONECT      O1     3 FE  HO11 HO12
CONECT      O2     3 FE  HO21 HO22
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
END   
HET    2OF              7
HETNAM     2OF FERROUS ION, 2 WATERS COORDINATED
FORMUL      2OF    Fe1 H4 O2 2+

RESIDUE   2OG     16
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   O2'
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O2'    1 C2
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    2OG             16
HETNAM     2OG 2-OXO-GLUTARIC ACID
FORMUL      2OG    C5 H6 O5

RESIDUE   2OP     12
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      OHN    2 CA   HHN
CONECT      CA     4 C    CB   OHN  HA
CONECT      OXT    2 C    HXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HHN    1 OHN
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    2OP             12
HETNAM     2OP (2S)-2-HYDROXYPROPANOIC ACID
FORMUL      2OP    C3 H6 O3

RESIDUE   2OS     68
CONECT      C4     3 C7   O11  O7
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C31 H121 H122
CONECT      C1     4 C2   O2   C17  H1
CONECT      C2     4 C1   C3   O4   H2
CONECT      C3     4 C2   C13  O5   H3
CONECT      C13    4 C3   O2   C18  O6
CONECT      O2     2 C1   C13
CONECT      O4     2 C2   HO4
CONECT      C17    4 C1   O1  H171 H172
CONECT      O1     2 C17  HO1
CONECT      C18    4 C13  O3  H181 H182
CONECT      O3     2 C18  HO3
CONECT      O5     2 C3   HO5
CONECT      C21    4 C24  O15  O6   H21
CONECT      C24    4 C21  C27  O9   H24
CONECT      C27    4 C24  C16  O11  H27
CONECT      C16    4 C27  C29  O13  H16
CONECT      C29    4 C16  O15  C32  H29
CONECT      O9     2 C24  HO9
CONECT      O11    2 C4   C27
CONECT      O13    2 C16  H13
CONECT      O15    2 C21  C29
CONECT      O6     2 C13  C21
CONECT      C32    4 C29  O17 H321 H322
CONECT      O17    2 C32  H17
CONECT      C31    4 C12 H311 H312 H313
CONECT      O7     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO1    1 O1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H16    1 C16
CONECT      H29    1 C29
CONECT      HO9    1 O9
CONECT      H13    1 O13
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H17    1 O17
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    2OS             68
HETSYN     2OS 3'-O-N-OCTANOYL-A-D-GLUCOPYRANOSYL-B-D-FRUCTOFURANOSIDE
HETNAM     2OS 3-N-OCTANOYLSUCROSE
FORMUL      2OS    C20 H36 O12

RESIDUE   2OT     52
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  OD' HC'1 HC'2
CONECT      OD'    2 CC'  NE'
CONECT      NE'    3 OD'  CF'  CG'
CONECT      CF'    4 NE' HF'1 HF'2 HF'3
CONECT      CG'    4 NE' HG'1 HG'2 HG'3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT     HF'1    1 CF'
CONECT     HF'2    1 CF'
CONECT     HF'3    1 CF'
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
CONECT     HG'3    1 CG'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    2OT             52
HETNAM     2OT 2'-O-[2-(N,N-DIMETHYLAMINOOXY)ETHYL] THYMIDINE-5'-MONOP
HETNAM   2 2OT HOSPHATE
FORMUL      2OT    C14 H24 N3 O10 P1

RESIDUE   2PA     10
CONECT      N4     3 P2  HN41 HN42
CONECT      N5     3 P2  HN51 HN52
CONECT      O1     1 P2
CONECT      P2     4 N4   N5   O1   O3
CONECT      O3     2 P2  HO31
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
xxCONECT     HO31    1 O3
END   
HET    2PA             10
HETNAM     2PA DIAMIDOPHOSPHATE
FORMUL      2PA    H5 N2 O2 P1

RESIDUE   2PB     18
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O8   O12
CONECT      O8     1 C7
CONECT      O9     2 C5   P1
CONECT      P1     4 O9   O11  O13  HP1
CONECT      O11    1 P1
CONECT      O12    1 C7
CONECT      O13    1 P1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HP1    1 P1
END   
HET    2PB             18
HETNAM     2PB 2-[(DIOXIDOPHOSPHINO)OXY]BENZOATE
FORMUL      2PB    C7 H5 O5 P1 2-

RESIDUE   2PC     15
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   C3   C6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 N1   C4   H51  H52
CONECT      C6     3 C2   O7   O8
CONECT      O7     1 C6
CONECT      O8     1 C6
CONECT      HN1    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    2PC             15
HETNAM     2PC 3,4-DIHYDRO-2H-PYRROLIUM-5-CARBOXYLATE
FORMUL      2PC    C5 H7 N1 O2

RESIDUE   2PE     66
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  HO2
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HO2    1 O28
END   
HET    2PE             66
HETNAM     2PE NONAETHYLENE GLYCOL
FORMUL      2PE    C18 H38 O10

RESIDUE   2PG     18
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   O1P  H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 C3   H3
CONECT      O1P    2 C2   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
CONECT      H3     1 O3
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    2PG             18
HETNAM     2PG 2-PHOSPHOGLYCERIC ACID
FORMUL      2PG    C3 H7 O7 P1

RESIDUE   2PH     33
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   C3   C11
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C10  HN4
CONECT      N5     2 C6   C10
CONECT      C6     3 N5   N6   N7
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 N4   N5   C9
CONECT      C11    4 C2   O4  H111 H112
CONECT      O4     2 C11  P1
CONECT      P1     4 O4   O1P  O2P  O3P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1   P2
CONECT      P2     4 O3P  O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT     HOP2    1 O2P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    2PH             33
HETNAM     2PH [7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
FORMUL      2PH    C7 H11 N5 O8 P2

RESIDUE   2PI     19
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
END   
HET    2PI             19
HETNAM     2PI 2-AMINO-PENTANOIC ACID
FORMUL      2PI    C5 H11 N1 O2

RESIDUE   2PL     14
CONECT      C1     3 C2   O11  O12
CONECT      C2     4 C1   O1P  H21  H22
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      O1P    2 C2   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H12    1 O12
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    2PL             14
HETNAM     2PL PHOSPHOGLYCOLIC ACID
FORMUL      2PL    C2 H5 O6 P1

RESIDUE   2PM     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   O1   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O1     2 C7   C14
CONECT      C14    4 O1   C15 H141 H142
CONECT      C15    4 C14  N1  H151 H152
CONECT      N1     3 C15  C16  C17
CONECT      C16    4 N1  H161 H162 H163
CONECT      C17    4 N1  H171 H172 H173
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    2PM             40
HETSYN     2PM DIPHENHYDRAMINE, ANTISTOMINUM, BENZHYDRAMINE
HETNAM     2PM N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE
FORMUL      2PM    C17 H21 N1 O1

RESIDUE   2PN     14
CONECT      P1     4 O1   O2   O3   N1
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      N1     3 P1   P2   HN1
CONECT      P2     4 N1   O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     2 P2   HO5
CONECT      O6     2 P2   HO6
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT      HN1    1 N1
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    2PN             14
HETNAM     2PN IMIDODIPHOSPHORIC ACID
FORMUL      2PN    H5 N1 O6 P2

RESIDUE   2PO      5
CONECT      P      4 O1P  O2P  O3P  HP
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      HP     1 P
END   
HET    2PO              5
HETSYN     2PO 3'-PHOSPHATE
HETNAM     2PO PHOSPHONATE
FORMUL      2PO    H1 O3 P1 2-

RESIDUE   2PP     26
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   C1'  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      C1'    4 C2   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HO2    1 O2
END   
HET    2PP             26
HETNAM     2PP 2-PROPYL-PENTANOIC ACID
FORMUL      2PP    C8 H16 O2

RESIDUE   2PR     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    2PR             36
HETSYN     2PR 2-AMINOPURINE-2'-DEOXYRIBO-5'-MONOPHOSPHATE
HETNAM     2PR 2-AMINO-9-[2-DEOXYRIBOFURANOSYL]-9H-PURINE-5'-MONOPHOSP
HETNAM   2 2PR HATE
FORMUL      2PR    C10 H14 N5 O6 P1

RESIDUE   2PT     58
CONECT      S      2 C7   PT
CONECT      N6     3 C7   C8   C23
CONECT      N7     3 C7   C24  H7N
CONECT      N8     3 C9   C10  H8
CONECT      N9     3 C16  C17  H9
CONECT      C7     4 S    N6   N7   H7
CONECT      C8     4 N6   C9   H81  H82
CONECT      C9     4 N8   C8   H91  H92
CONECT      C10    3 N8   C11  C22
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N9   C11  C15
CONECT      C17    3 N9   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C10  C17  C21
CONECT      C23    4 N6  H231 H232 H233
CONECT      C24    4 N7  H241 H242 H243
CONECT      C5     4 C6   N4   H51  H52
CONECT      C6     4 C5   N5   H61  H62
CONECT      N5     4 C6   PT  HN51 HN52
CONECT      PT     3 S    N5   N4
CONECT      N4     4 C5   PT   H41  H42
CONECT      H7N    1 N7
CONECT      H8     1 N8
CONECT      H9     1 N9
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN51    1 N5
CONECT      H41    1 N4
CONECT     HN52    1 N5
CONECT      H42    1 N4
END   
HET    2PT             58
HETNAM     2PT 1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA-PLA
HETNAM   2 2PT TINUM(II)-ETHANE-1,2-DIAMINE
FORMUL      2PT    C20 H30 N6 Pt1 S1 3+

RESIDUE   2PU     49
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   N5   C6   H2
CONECT      C3     3 C1   C7   C8
CONECT      C4     3 C1   C9   N10
CONECT      N5     3 C2   C7   C11
CONECT      C6     4 C2   C12  H61  H62
CONECT      C7     3 C3   N5   O13
CONECT      C8     3 C3   C14  H8
CONECT      C9     3 C4   C14  H9
CONECT      N10    3 C4   C15  H10
CONECT      C11    4 N5   C12 H111 H112
CONECT      C12    4 C6   C11 H121 H122
CONECT      O13    1 C7
CONECT      C14    3 C8   C9   H14
CONECT      C15    3 N10  N16  O17
CONECT      N16    3 C15  C18  H16
CONECT      O17    1 C15
CONECT      C18    3 N16  C19  N20
CONECT      C19    3 C18  C21  H19
CONECT      N20    2 C18  N22
CONECT      C21    3 C19  N22  C23
CONECT      N22    3 N20  C21  H22
CONECT      C23    4 C21  C24  N25  H23
CONECT      C24    4 C23  C26 H241 H242
CONECT      N25    3 C23  C27  H25
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 N25  C26 H271 H272
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    2PU             49
HETSYN     2PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5-(PYRRO
HETSYN   2 2PU LIDIN-2-YL)PYRAZOL-3-YL)UREA
HETNAM     2PU 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-
HETNAM   2 2PU 9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA
FORMUL      2PU    C19 H22 N6 O2

RESIDUE   2PY     50
CONECT      N1     2 C8   N5
CONECT      N3     2 C18  C19
CONECT      C4     3 C5   C3   N5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 N1   C3   H8
CONECT      C10    3 C15  C11  H10
CONECT      C13    3 C17  C12  C14
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 C13  C16  C25
CONECT      C20    3 C21  C1   C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C18  O1
CONECT      C24    4 O1   C23 H241 H242
CONECT      C1     3 C6   C20  C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C8   C2
CONECT      N5     3 N1   C4   HN5
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C13  C11  N2   H12
CONECT      C14    3 C13  C15  H14
CONECT      N2     2 C12  C16
CONECT      C16    3 C17  N2   H16
CONECT      C18    3 N3   C22  H18
CONECT      C19    3 N3   C20  H19
CONECT      O1     2 C22  C24
CONECT      C23    4 C24  C25  N4   H23
CONECT      C25    4 C17  C23 H251 H252
CONECT      N4     3 C23 HN41 HN42
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H2     1 C2
CONECT      HN5    1 N5
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    2PY             50
HETNAM     2PY (2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-
HETNAM   2 2PY 7AH-INDOL-3-YL]PROPAN-2-AMINE
FORMUL      2PY    C23 H21 N5 O1

RESIDUE   2SA     49
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA   HO1
CONECT      O2A    2 PA   H2A
CONECT      O3A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' HC51 HC52
CONECT      C4'    4 C5'  O4'  C3'  HC4
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  HC1
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   C61  HN6
CONECT      C61    4 N6   C62  C63  H61
CONECT      C62    3 C61  O65  O66
CONECT      C63    4 C61  C64 H631 H632
CONECT      C64    3 C63  O67  O68
CONECT      O65    1 C62
CONECT      O66    2 C62  H66
CONECT      O67    2 C64  H67
CONECT      O68    1 C64
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   HC8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C4'  C2'  O3'  HC3
CONECT      O3'    2 C3'  HO3
xxCONECT      HO1    1 O1A
xxCONECT      H2A    1 O2A
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
CONECT      HC4    1 C4'
CONECT      HC1    1 C1'
CONECT      HC2    1 C2
CONECT      HN6    1 N6
CONECT      H61    1 C61
CONECT     H631    1 C63
CONECT     H632    1 C63
xxCONECT      H66    1 O66
xxCONECT      H67    1 O67
CONECT      HC8    1 C8
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      HC3    1 C3'
CONECT      HO3    1 O3'
END   
HET    2SA             49
HETSYN     2SA ADENYLOSUCCINIC ACID
HETNAM     2SA 2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FUR
HETNAM   2 2SA AN-2-YL)-9H-PURIN-6-YLAMINO]-SUCCINIC ACID
FORMUL      2SA    C14 H18 N5 O11 P1

RESIDUE   2SI     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O61  O62
CONECT      O1     2 C1  H1O1
CONECT      O2     2 C2   S
CONECT      O3     2 C3  H3O1
CONECT      O5     2 C1   C5
CONECT      O61    2 C6  HO61
CONECT      O62    1 C6
CONECT      S      4 O2   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      O4     2 C4  H4O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H1O1    1 O1
CONECT     H3O1    1 O3
CONECT     HO61    1 O61
CONECT     HOS3    1 O3S
CONECT     H4O1    1 O4
END   
HET    2SI             27
HETNAM     2SI 2-O-SULFO-A-L-IDURONIC ACID
FORMUL      2SI    C6 H10 O10 S1

RESIDUE   2SK     37
CONECT      C5     4 N5   C4   C1   H5
CONECT      N5     3 C5   C8   HN5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C5   C2   S6   H1
CONECT      S6     2 C1   C7
CONECT      C7     4 S6   H71  H72  H73
CONECT      C8     4 N5   C9   H81  H82
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    2SK             37
HETNAM     2SK (1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPEN
HETNAM   2 2SK TANE-1,2,3-TRIOL
FORMUL      2SK    C13 H19 N1 O3 S1

RESIDUE   2SP    125
CONECT      O1P    2 P    H1P
CONECT      P      4 O1P  O2P  O4P  O3P
CONECT      O2P    1 P
CONECT      O4P    2 P    H4P
CONECT      O3P    2 P    C1
CONECT      C1     4 O3P  C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C31
CONECT      C31    3 O2   O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
xxCONECT      H1P    1 O1P
xxCONECT      H4P    1 O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    2SP            125
HETNAM     2SP (1S)-2-(PHOSPHONOOXY)-1-[(STEAROYLOXY)METHYL]ETHYL STEA
HETNAM   2 2SP RATE
FORMUL      2SP    C39 H77 O8 P1

RESIDUE   2ST     40
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C2'    4 C1'  C3'  SE   H2'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      SE     2 C2'  CA'
CONECT      CA'    4 SE  HA'1 HA'2 HA'3
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
CONECT     HO3'    1 O3'
END   
HET    2ST             40
HETNAM     2ST 5-METHYL-2'-SE-METHYL-2'-SELENOURIDINE 5'-(DIHYDROGEN P
HETNAM   2 2ST HOSPHATE)
FORMUL      2ST    C11 H17 N2 O8 P1 Se1

RESIDUE   2TB     27
CONECT      C1     4 C2   C6   N1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      N1     4 C1  HN11 HN12 HN13
CONECT      N3     4 C3  HN31 HN32 HN33
CONECT      O5     2 C5   HO5
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT      HO5    1 O5
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    2TB             27
HETNAM     2TB 1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE
FORMUL      2TB    C6 H16 N2 O3 2+

RESIDUE   2TH     35
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   C9   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C3   C9   H81  H82
CONECT      C9     4 C1   C8   N1   H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O2   C11
CONECT      O2     1 C10
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  S1   N2
CONECT      S1     2 C14  C15
CONECT      C15    3 S1   C16  CL1
CONECT      C16    3 C13  C15  H16
CONECT      CL1    1 C15
CONECT      N2     3 C11  C14  HN2
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      HN2    1 N2
END   
HET    2TH             35
HETNAM     2TH 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL
HETNAM   2 2TH ]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
FORMUL      2TH    C16 H13 Cl1 N2 O2 S1

RESIDUE   2TN     41
CONECT      O1     1 C11
CONECT      C11    3 O1   N2   C10
CONECT      N2     3 C11 HN21 HN22
CONECT      C10    4 C11  C7  H101 H102
CONECT      C7     3 C10  C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C9   C5   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      O2     2 C4   C1
CONECT      C1     4 O2   C2   H11 H12A
CONECT      C2     4 C1   O3   C3   H2
CONECT      O3     2 C2   HO3
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C12  HN1
CONECT      C12    4 N1   C14  C13  H12
CONECT      C14    4 C12 H141 H142 H143
CONECT      C13    4 C12 H131 H132 H133
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    2TN             41
HETSYN     2TN ATENOLOL
HETNAM     2TN 2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ETHANA
HETNAM   2 2TN MIDE
FORMUL      2TN    C14 H22 N2 O3

RESIDUE   2TP     46
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4'  O4'  H4'
CONECT      C5'    3 C4'  C6'  C35
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C35    4 C5'  N3  H351 H352
CONECT      N3     3 C35  C2   C4
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C5A
CONECT      C4     3 N3   C5   C4A
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  P1
CONECT      P1     4 O5G  O11  O12  O13
CONECT      O11    2 P1   P2
CONECT      O12    2 P1   HO2
CONECT      O13    1 P1
CONECT      P2     4 O11  O21  O22  O23
CONECT      O21    2 P2   HO1
CONECT      O22    1 P2
CONECT      O23    2 P2   HO3
CONECT      O4'    2 N4'  H4
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H4'    1 N4'
CONECT      H6'    1 C6'
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H2     1 C2
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4     1 O4'
xxCONECT      HO1    1 O21
xxCONECT      HO2    1 O12
xxCONECT      HO3    1 O23
END   
HET    2TP             46
HETNAM     2TP 2-(3-{[4-(HYDROXYAMINO)-2-METHYLPYRIMIDIN-5-YL]METHYL}-
HETNAM   2 2TP 4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL)ETHYL TRIHYDROGEN
HETNAM   3 2TP  DIPHOSPHATE
FORMUL      2TP    C12 H19 N4 O8 P2 S1 1+

RESIDUE   2TY     41
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   OX1  CE1
CONECT      OX1    2 CD1  HX1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  NX1  CZ
CONECT      NX1    2 CE2  C1
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      C1'    3 C6'  C2'  C2
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C2     4 C1'  C1   H21  H22
CONECT      C1     3 NX1  C2   H1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HX1    1 OX1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HXT    1 OXT
END   
HET    2TY             41
HETNAM     2TY 2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE
FORMUL      2TY    C17 H18 N2 O4

RESIDUE   2UN     49
CONECT      O7     1 S1
CONECT      S1     4 O7   O5   O6   N1
CONECT      O5     1 S1
CONECT      O6     2 S1   HO6
CONECT      N1     3 S1   C5   HN1
CONECT      C5     3 N1   C4   C2
CONECT      C4     3 C5   C1   H4
CONECT      C2     3 C5   C6   H2
CONECT      C6     3 C2   C3   H6
CONECT      C3     3 C6   C1   C19
CONECT      C1     3 C4   C3   H1
CONECT      C19    4 C3   C7  H191 H192
CONECT      C7     4 C19  C8   C9   C10
CONECT      C8     3 C7   O2   O1
CONECT      O2     1 C8
CONECT      O1     2 C8   C17
CONECT      C17    4 O1  H171 H172 H173
CONECT      C9     3 C7   O4   O3
CONECT      O4     2 C9   C18
CONECT      C18    4 O4  H181 H182 H183
CONECT      O3     1 C9
CONECT      C10    4 C7   C11 H101 H102
CONECT      C11    3 C10  C13  C14
CONECT      C13    3 C11  C16  H13
CONECT      C16    3 C13  C12  H16
CONECT      C12    3 C16  C15  H12
CONECT      C15    3 C12  C14  H15
CONECT      C14    3 C11  C15  H14
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    2UN             49
HETNAM     2UN {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]
HETNAM   2 2UN PHENYL}SULFAMIC ACID
FORMUL      2UN    C19 H21 N1 O7 S1

RESIDUE   2VA     49
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CB     4 CG2  CG1  CA   HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    NAZ
CONECT      O      1 C
CONECT      NAZ    3 C    C2'  HAZ
CONECT      C2'    4 NAZ  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HAZ    1 NAZ
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    2VA             49
HETNAM     2VA 2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE
FORMUL      2VA    C15 H23 N7 O4

RESIDUE   300     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   O11
CONECT      C6     3 C1   C5   C10
CONECT      C10    3 C6   O21  H10
CONECT      O11    2 C5   P17
CONECT      O12    2 C4   C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      P17    4 O11  O18  O19  O20
CONECT      O18    2 P17  H18
CONECT      O19    1 P17
CONECT      O20    2 P17  H20
CONECT      O21    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
xxCONECT      H18    1 O18
xxCONECT      H20    1 O20
END   
HET    300             24
HETSYN     300 RU78300
HETNAM     300 2-FORMYL-6-METHOXYPHENYL DIHYDROGEN PHOSPHATE
FORMUL      300    C8 H9 O6 P1

RESIDUE   302     39
CONECT      C1     3 C6   N2   C9
CONECT      C3     3 N2   N4   O8
CONECT      C5     3 C6   N4   O7
CONECT      C6     3 C1   C5   H6
CONECT      N2     3 C1   C3   HN2
CONECT      N4     3 C3   C5   HN4
CONECT      O37    2 C35 HO37
CONECT      C35    3 O37  O36  C28
CONECT      O36    1 C35
CONECT      C28    3 C35  C27  C29
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C24  H26
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C24  H30
CONECT      C24    3 C26  C30  C20
CONECT      C20    3 C24  N19  H20
CONECT      N19    2 C20  O16
CONECT      O16    2 N19  C13
CONECT      C13    4 O16  C12 H131 H132
CONECT      C12    4 C13  O11 H121 H122
CONECT      O11    2 C12  N10
CONECT      N10    2 O11  C9
CONECT      C9     3 C1   N10  H9
CONECT      O7     1 C5
CONECT      O8     1 C3
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT     HO37    1 O37
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H20    1 C20
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H9     1 C9
END   
HET    302             39
HETNAM     302 4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-Y
HETNAM   2 302 L)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID
FORMUL      302    C15 H14 N4 O6

RESIDUE   303     55
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C4
CONECT      N19    3 C17 H191 H192
CONECT      C4     3 C17  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C10  C1
CONECT      C10    3 C6   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  C1   H13
CONECT      C1     3 C6   C13  C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C20    3 C12  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H22
CONECT      C23    3 N22  C28  C24
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  C35
CONECT      C26    3 C27  C25  C32
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C23  C25  H24
CONECT      C32    4 C26  C33 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C33  C35  H34
CONECT      C35    4 C27  N34  C40  H35
CONECT      C40    4 C35  C42  C46  H40
CONECT      C42    4 C40 H421 H422 H423
CONECT      C46    4 C40 H461 H462 H463
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H22    1 N22
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 N34
CONECT      H35    1 C35
CONECT      H40    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
END   
HET    303             55
HETSYN     303 6-[N-(1-ISOPROPYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL)CA
HETSYN   2 303 RBAMYL]-2-NAPHTHALENECARBOXAMIDINE
HETNAM     303 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-1,2,3,4-TETRA
HETNAM   2 303 HYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE
FORMUL      303    C24 H26 N4 O1

RESIDUE   306     57
CONECT      C      3 C1   N3   H
CONECT      C1     3 C    C2   C14
CONECT      C2     3 C1   N    H2
CONECT      N      3 C2   N3   HN
CONECT      N3     2 C    N
CONECT      C4     3 C5   N6   C22
CONECT      C5     3 C4   C7   H5
CONECT      N6     3 C4   C8   HN6
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 N6   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C11  N24 H131 H132
CONECT      C14    3 C1   C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C19  H16
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C16  C18  N20
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  C22  O
CONECT      C22    3 C4   C21  C23
CONECT      C23    3 C18  C22  H23
CONECT      O      1 C21
CONECT      N24    3 C13  C25  C29
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 N24  C28 H291 H292
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      HN     1 N
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN20    1 N20
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    306             57
HETNAM     306 3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZO
HETNAM   2 306 L-4-YL)QUINOLIN-2(1H)-ONE
FORMUL      306    C26 H25 N5 O1

RESIDUE   307     72
CONECT      F9     1 C7
CONECT      C7     4 F9   F10  F8   C6
CONECT      F10    1 C7
CONECT      F8     1 C7
CONECT      C6     3 C7   C11  C5
CONECT      C11    3 C6   C1   H11
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C1   H3
CONECT      C1     3 C11  C3   N2
CONECT      N2     3 C1   C12  C16
CONECT      C12    3 N2   C13  H12
CONECT      C16    3 N2   C20  C15
CONECT      C20    3 C16  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C15    3 C16  C17  C13
CONECT      C17    3 C18  C15  H17
CONECT      C13    3 C12  C15  C14
CONECT      C14    4 C13  N21 H141 H142
CONECT      N21    3 C14  C22  C23
CONECT      C22    4 N21 H221 H222 H223
CONECT      C23    4 N21  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C28  C26
CONECT      C28    4 N25 H281 H282 H283
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    3 C26  C29  C33
CONECT      C29    3 C27  O30  H29
CONECT      O30    2 C29  C31
CONECT      C31    3 O30  C32  C40
CONECT      C32    3 C31  C35  C33
CONECT      C35    3 C32  C36  H35
CONECT      C33    3 C27  C32  O34
CONECT      O34    1 C33
CONECT      C40    3 C31  C38  H40
CONECT      C38    3 C40  C39  C36
CONECT      C39    4 C38 H391 H392 H393
CONECT      C36    3 C35  C38  C37
CONECT      C37    4 C36 H371 H372 H373
CONECT      H11    1 C11
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT      H35    1 C35
CONECT      H40    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    307             72
HETNAM     307 6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3-(TRIFLUOROMETHY
HETNAM   2 307 L)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO]ETHYL}AMINO)METHYL
HETNAM   3 307 ]-4H-CHROMEN-4-ONE
FORMUL      307    C32 H32 F3 N3 O2

RESIDUE   312     55
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31B
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    1 CWX
CONECT      C6X    4 CVX  C7X H42A H42B
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    1 C7X
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  O2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      O2B    2 C2B  CME
CONECT      CME    4 O2B HME1 HME2 HME3
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31B    1 CVX
CONECT     H42A    1 C6X
CONECT     H42B    1 C6X
CONECT     HC4'    1 C4'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     HME1    1 CME
CONECT     HME2    1 CME
CONECT     HME3    1 CME
END   
HET    312             55
HETSYN     312 CRA_17312
HETNAM     312 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'-
HETNAM   2 312 METHOXY-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE
FORMUL      312    C25 H20 N4 O6 2-

RESIDUE   326     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   S7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N11
CONECT      C6     3 C1   C5   C17
CONECT      S7     4 C2   O8   O9   O10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      O10    2 S7   H10
CONECT      N11    3 C5   N12  C15
CONECT      N12    2 N11  C13
CONECT      C13    3 N12  C14  C21
CONECT      C14    3 C13  C15  N20
CONECT      C15    3 N11  C14  O17
CONECT      C17    4 C6  H171 H172 H173
CONECT      O17    2 C15  H17
CONECT      N19    2 N20  C25
CONECT      N20    2 C14  N19
CONECT      C21    4 C13 H211 H212 H213
CONECT      O22    2 C23  H22
CONECT      C23    3 O22  C24  O26
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 N19  C24  C30
CONECT      O26    1 C23
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  S31
CONECT      C30    3 C25  C29  H30
CONECT      S31    4 C29  O32  O33  O34
CONECT      O32    1 S31
CONECT      O33    1 S31
CONECT      O34    2 S31  H34
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 O10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 O22
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H34    1 O34
END   
HET    326             49
HETSYN     326 2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-PY
HETSYN   2 326 RAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID
HETNAM     326 2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1
HETNAM   2 326 H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID
FORMUL      326    C18 H16 N4 O9 S2

RESIDUE   32P     74
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      S1     4 O1   O2   O3   C7
CONECT      O1     2 S1   C8
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C7     4 C5   S1   H71  H72
CONECT      C8     3 O1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  O4
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      O4     2 C10  C15
CONECT      C14    3 C12  N2   O6
CONECT      C15    4 O4   C16 H151 H152
CONECT      C16    3 C15  N1   O5
CONECT      N1     3 C16  C22  HN1
CONECT      O5     1 C16
CONECT      N2     3 C14  C17  HN2
CONECT      O6     1 C14
CONECT      C17    4 N2   C18  C25  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C20  C23 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 N1   C21 H221 H222
CONECT      N3     3 C23 HN31 HN32
CONECT      C23    4 C19  N3  H231 H232
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C17  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  F1
CONECT      C29    3 C24  C28  H29
CONECT      F1     1 C28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
END   
HET    32P             74
HETNAM     32P 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUO
HETNAM   2 32P ROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFO
HETNAM   3 32P NATE
FORMUL      32P    C29 H34 F1 N3 O6 S1

RESIDUE   32S     24
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  SEL
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      SEL    2 CD2  CZ3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CZ3  HZ2
CONECT      CZ3    3 SEL  CZ2  HZ3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
END   
HET    32S             24
HETNAM     32S (S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)-PROPIONI
HETNAM   2 32S C ACID
FORMUL      32S    C9 H10 N2 O2 Se1

RESIDUE   32T     24
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  SUL
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      SUL    2 CD2  CZ3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CZ3  HZ2
CONECT      CZ3    3 SUL  CZ2  HZ3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
END   
HET    32T             24
HETNAM     32T (S)-2-AMINO-3-(4H-THIENO[3,2-B]-PYRROL-6-YL)-PROPIONIC 
HETNAM   2 32T ACID
FORMUL      32T    C9 H10 N2 O2 S1

RESIDUE   331     71
CONECT      C1     3 N2   C3   C4
CONECT      N2     3 C1   C5   H36
CONECT      C3     3 C1   C6   F7
CONECT      C4     3 C1   C8   H37
CONECT      C5     3 N2   N9   O10
CONECT      C6     3 C3   C11  H38
CONECT      F7     1 C3
CONECT      C8     3 C4   C11  H39
CONECT      N9     3 C5   C12  C13
CONECT      O10    1 C5
CONECT      C11    3 C6   C8   F14
CONECT      C12    4 N9   C15  H40  H41
CONECT      C13    4 N9   C16  H42  H43
CONECT      F14    1 C11
CONECT      C15    4 C12  C17  H44  H45
CONECT      C16    4 C13  C18  H46  H47
CONECT      C17    3 C15  C19  C20
CONECT      C18    4 C16  C21  H48  H49
CONECT      C19    3 C17  C22  H50
CONECT      C20    3 C17  C23  H51
CONECT      C21    4 C18  C24  H52  H53
CONECT      C22    3 C19  C25  H54
CONECT      C23    3 C20  C25  H55
CONECT      C24    4 C21  C26  H56  H57
CONECT      C25    3 C22  C23  O27
CONECT      C26    4 C24  C28  H58  H59
CONECT      O27    2 C25  C29
CONECT      C28    4 C26  H60  H61  H62
CONECT      C29    4 O27  C30  C31  C32
CONECT      C30    3 C29  O33  O34
CONECT      C31    4 C29  C35  H63  H64
CONECT      C32    4 C29  H65  H66  H67
CONECT      O33    2 C30  H33
CONECT      O34    1 C30
CONECT      C35    4 C31  H69  H70  H71
CONECT      H36    1 N2
CONECT      H37    1 C4
CONECT      H38    1 C6
CONECT      H39    1 C8
CONECT      H40    1 C12
CONECT      H41    1 C12
CONECT      H42    1 C13
CONECT      H43    1 C13
CONECT      H44    1 C15
CONECT      H45    1 C15
CONECT      H46    1 C16
CONECT      H47    1 C16
CONECT      H48    1 C18
CONECT      H49    1 C18
CONECT      H50    1 C19
CONECT      H51    1 C20
CONECT      H52    1 C21
CONECT      H53    1 C21
CONECT      H54    1 C22
CONECT      H55    1 C23
CONECT      H56    1 C24
CONECT      H57    1 C24
CONECT      H58    1 C26
CONECT      H59    1 C26
CONECT      H60    1 C28
CONECT      H61    1 C28
CONECT      H62    1 C28
CONECT      H63    1 C31
CONECT      H64    1 C31
CONECT      H65    1 C32
CONECT      H66    1 C32
CONECT      H67    1 C32
xxCONECT      H33    1 O33
CONECT      H69    1 C35
CONECT      H70    1 C35
CONECT      H71    1 C35
END   
HET    331             71
HETSYN     331 GW2331
HETNAM     331 (2S)-2-(4-[2-(3-[2,4-DIFLUOROPHENYL]-1-HEPTYLUREIDO)ETH
HETNAM   2 331 YL]PHENOXY)-2-METHYLBUTYRIC ACID
FORMUL      331    C27 H36 F2 N2 O4

RESIDUE   333     42
CONECT      C36    3 C35  C31  H36
CONECT      C35    3 C36  O39  C34
CONECT      O39    2 C35  C38
CONECT      C38    4 O39  O37 H381 H382
CONECT      O37    2 C38  C34
CONECT      C34    3 C35  O37  C33
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C36  C32  O28
CONECT      O28    2 C31  C23
CONECT      C23    3 O28  N22  C24
CONECT      N22    2 C23  C21
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C25  C21
CONECT      C21    3 N22  N26  O17
CONECT      O17    2 C21  C14
CONECT      C14    3 O17  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  N3
CONECT      N3     3 C11  C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
END   
HET    333             42
HETNAM     333 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHEN
HETNAM   2 333 OXY]PYRIMIDINE
FORMUL      333    C20 H14 N4 O4

RESIDUE   334     34
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CV'  C4'
CONECT      CV'    4 C3' H32' H33' H34'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' BR5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT     BR5'    1 C5'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H32'    1 CV'
CONECT     H33'    1 CV'
CONECT     H34'    1 CV'
CONECT     HC4'    1 C4'
END   
HET    334             34
HETSYN     334 CRA_9334
HETNAM     334 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROM
HETNAM   2 334 O-4-METHYLBENZENOLATE
FORMUL      334    C15 H13 Br1 N4 O1

RESIDUE   335     69
CONECT      C32    4 C33  C1  H321 H322
CONECT      C33    3 C32  C4A  C4B
CONECT      C4A    3 C33  C5A  H4A
CONECT      C4B    3 C33  C5B  H4B
CONECT      C5A    3 C4A  C36  H5A
CONECT      C5B    3 C4B  C36  H5B
CONECT      C36    3 C5A  C5B  C37
CONECT      C37    4 C36  F38  F39  P40
CONECT      F38    1 C37
CONECT      F39    1 C37
CONECT      P40    4 C37  O41  O42  O43
CONECT      O41    2 P40  H41
CONECT      O42    2 P40  H42
CONECT      O43    1 P40
CONECT      C1     4 C32  C12  C51  N61
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    3 C12  C1A  C1B
CONECT      C1A    3 C13  C2A  H1A
CONECT      C1B    3 C13  C2B  H1B
CONECT      C2A    3 C1A  C16  H2A
CONECT      C2B    3 C1B  C16  H2B
CONECT      C16    3 C2A  C2B  C17
CONECT      C17    4 C16  F18  F19  P20
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      P20    4 C17  O21  O22  O23
CONECT      O21    2 P20  H21
CONECT      O22    2 P20  H22
CONECT      O23    1 P20
CONECT      C51    3 C1   C6A  C6B
CONECT      C6A    3 C51  C53  H6A
CONECT      C6B    3 C51  C54  H6B
CONECT      C55    3 C53  C54  H55
CONECT      C53    3 C6A  C55  H53
CONECT      C54    3 C6B  C55  H54
CONECT      N61    3 C1   N62  C7B
CONECT      N62    2 N61  N63
CONECT      N63    2 N62  C7A
CONECT      C7A    3 N63  C7B  C8A
CONECT      C7B    3 N61  C7A  C8B
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C8B    3 C7B  C9B  H8B
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C9B    3 C8B  C9A  H9B
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H4A    1 C4A
CONECT      H4B    1 C4B
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
xxCONECT      H41    1 O41
xxCONECT      H42    1 O42
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
xxCONECT      H21    1 O21
xxCONECT      H22    1 O22
CONECT      H6A    1 C6A
CONECT      H6B    1 C6B
CONECT      H55    1 C55
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H8A    1 C8A
CONECT      H8B    1 C8B
CONECT      H9A    1 C9A
CONECT      H9B    1 C9B
END   
HET    335             69
HETNAM     335 [4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSP
HETNAM   2 335 HONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)MET
HETNAM   3 335 HYLPHOSPHONIC ACID
FORMUL      335    C29 H25 F4 N3 O6 P2

RESIDUE   336     67
CONECT      C1     4 N12  C13  H11  H12
CONECT      C4     4 C6   C13  C33  H4
CONECT      C6     4 C4   C9   H61  H62
CONECT      C9     4 C6   N12  H91  H92
CONECT      N12    3 C1   C9   C65
CONECT      C13    4 C1   C4  H131 H132
CONECT     CL16    1 C19
CONECT      C17    3 C29  C41  H17
CONECT      C19    3CL16  C20  C35
CONECT      C20    3 C19  C42  H20
CONECT      C22    4 C25  C42 H221 H222
CONECT      C25    4 C22  C41 H251 H252
CONECT      C28    3 C35 BR38  C40
CONECT      C29    3 C17  C30 BR37
CONECT      C30    3 C29  N32  H30
CONECT      N32    2 C30  C39
CONECT      C33    4 C4   C39  C40  H33
CONECT      C35    3 C19  C28  H35
CONECT     BR37    1 C29
CONECT     BR38    1 C28
CONECT      C39    3 N32  C33  C41
CONECT      C40    3 C28  C33  C42
CONECT      C41    3 C17  C25  C39
CONECT      C42    3 C20  C22  C40
CONECT      C43    4 C46  C49 H431 H432
CONECT      C46    4 C43  N54 H461 H462
CONECT      C49    4 C43  C51  C61  H49
CONECT      C51    4 C49  C58 H511 H512
CONECT      N54    3 C46  C55  C58
CONECT      C55    3 N54  N56  O57
CONECT      N56    3 C55 H561 H562
CONECT      O57    1 C55
CONECT      C58    4 C51  N54 H581 H582
CONECT      C61    4 C49  C65 H611 H612
CONECT      O64    1 C65
CONECT      C65    3 N12  C61  O64
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H49    1 C49
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H561    1 N56
CONECT     H562    1 N56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H611    1 C61
CONECT     H612    1 C61
END   
HET    336             67
HETSYN     336 SCH66336
HETNAM     336 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,
HETNAM   2 336 6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOE
HETNAM   3 336 THYL}PIPERIDINE-1-CARBOXAMIDE
FORMUL      336    C27 H31 Br2 Cl1 N4 O2

RESIDUE   338     32
CONECT      C1     3 C2   C6   O30
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O10    2 C3   C11
CONECT      C11    3 O10  N12  C13
CONECT      N12    2 C4   C11
CONECT      C13    3 C11  C15  C19
CONECT      C15    3 C13  C16  C23
CONECT      C16    3 C15  C17  C26
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      C23    3 C15  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C16  C25  O31
CONECT      O30    2 C1   H30
CONECT      O31    2 C26  H31
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H30    1 O30
CONECT      H31    1 O31
END   
HET    338             32
HETNAM     338 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL
FORMUL      338    C17 H11 N1 O3

RESIDUE   339     91
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N1   C2   HY
CONECT      CZ     3 CX   N9   S12
CONECT      OX     1 CX
CONECT      N1     3 CY   C15  HN1
CONECT      C2     4 CY   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   N7   N8   H6
CONECT      N7     3 C6  HN71 HN72
CONECT      N8     3 C6  HN81 HN82
CONECT      N9     2 CZ   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  S12  H11
CONECT      S12    2 CZ   C11
CONECT      N13    3 C14  C22  H13
CONECT      C14    4 N13  C15  C17  H14
CONECT      C15    3 N1   C14  O16
CONECT      O16    1 C15
CONECT      C17    4 C14  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      N20    3 C21  C31  H20
CONECT      C21    4 N20  C22  C24  H21
CONECT      C22    3 N13  C21  O23
CONECT      O23    1 C22
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  H27
CONECT      C28    3 N27  N29  O30
CONECT      N29    3 C28 H291 H292
CONECT      O30    1 C28
CONECT      C31    3 N20  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H33
CONECT      C34    4 N33  C35  C42  H34
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39 BR41
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT     BR41    1 C38
CONECT      C42    4 C34 H421 H422 H423
CONECT      HY     1 CY
CONECT      HN1    1 N1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 N20
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 N27
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H33    1 N33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    339             91
HETNAM     339 (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-(
HETNAM   2 339 (S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)
HETNAM   3 339 -3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE
FORMUL      339    C29 H45 Br1 N10 O5 S1

RESIDUE   33A     44
CONECT      C2     3 C3   C7   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C6   C9   C13
CONECT      CL1    1 C2
CONECT      C9     3 C8   N10  H9
CONECT      N10    3 C9   N12 HN10
CONECT      N12    2 N10  C13
CONECT      C13    3 C8   N12  C14
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C15  C18 HN16
CONECT      C18    3 N16  C19  C20
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C18  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT      H15    1 C15
CONECT     HN16    1 N16
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    33A             44
HETNAM     33A N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRR
HETNAM   2 33A OLE-2-CARBOXAMIDE
FORMUL      33A    C21 H17 Cl1 N4 O1

RESIDUE   33P     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N7  H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4A H5A1 H5A2
CONECT      O4A    2 C5A  PA
CONECT      PA     4 O4A  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA  HOA3
CONECT      PB     4 O1B  O2B  O3B  O4B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      N7     3 C4A  C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   O4B  C10  H9
CONECT      O4B    2 PB   C9
CONECT      C10    4 C9  H101 H102 H103
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOA2    1 O2A
xxCONECT     HOA3    1 O3A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    33P             44
HETNAM     33P {3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-
HETNAM   2 33P YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID
FORMUL      33P    C11 H20 N2 O9 P2

RESIDUE   340     40
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C1   C5   O44
CONECT      N7     3 C3   C8   C12
CONECT      C8     3 N7   C9   C37
CONECT      C9     3 C4   C8   C19
CONECT      O10    1 C5
CONECT      O11    1 C2
CONECT      C12    4 N7  H121 H122 H123
CONECT      C19    4 C9   O20 H191 H192
CONECT      O20    2 C19  C24
CONECT      C24    3 O20  C25  C29
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C24  C28 H291
CONECT      C37    4 C8  H371 H372 H373
CONECT      O44    2 C6   C45
CONECT      C45    4 O44 H451 H452 H453
CONECT      H11    1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    340             40
HETNAM     340 5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMETHYL)INDOLE-4,7-DION
HETNAM   2 340 E
FORMUL      340    C18 H17 N1 O4

RESIDUE   342     51
CONECT      C36    3 C35  C31  H36
CONECT      C35    3 C36  O39  C34
CONECT      O39    2 C35  C38
CONECT      C38    4 O39  O37 H381 H382
CONECT      O37    2 C38  C34
CONECT      C34    3 C35  O37  C33
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C36  C32  C27
CONECT      C27    4 C31  N23 H271 H272
CONECT      N23    3 C27  C22  C24
CONECT      C22    4 N23  C21 H221 H222
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C21 H261 H262
CONECT      C21    4 C22  C26  O17  H21
CONECT      O17    2 C21  C14
CONECT      C14    3 O17  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  N3
CONECT      N3     3 C11  C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H21    1 C21
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
END   
HET    342             51
HETNAM     342 (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1
HETNAM   2 342 -YL)PHENOXY]PIPERIDINE
FORMUL      342    C22 H23 N3 O3

RESIDUE   344     22
CONECT      N4     2 C9   C6
CONECT      C9     3 N4   N5   H9
CONECT      N5     3 C9   C1   HN5
CONECT      C1     3 N5   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 N1   O1   C4
CONECT      O1     1 C7
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N4   C1   C5
CONECT      H9     1 C9
CONECT      HN5    1 N5
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H5     1 C5
END   
HET    344             22
HETNAM     344 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
FORMUL      344    C9 H7 N5 O1

RESIDUE   345     48
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O11    2 C1   C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  S22
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      S22    4 C15  O23  O24  C25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      C25    4 S22  C26  C30  C39
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C25  C29 H301 H302
CONECT      C39    4 C25  C40 H391 H392
CONECT      C40    3 C39  N43  O44
CONECT      N43    3 C40  O45  HN
CONECT      O44    1 C40
CONECT      O45    2 N43  HO
CONECT      CL4    1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      HN     1 N43
CONECT      HO     1 O45
END   
HET    345             48
HETNAM     345 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-4-METHYL-TETRA
HETNAM   2 345 HYDRO-PYRAN;COMPOUND WITH N-HYDROXY-ACETAMIDE
FORMUL      345    C19 H20 Cl1 N1 O6 S1

RESIDUE   346     54
CONECT      F30    1 C12
CONECT      C12    3 F30  C13  C11
CONECT      C13    3 C12  O25  C8
CONECT      O25    2 C13  C26
CONECT      C26    4 O25  C27  C31  H26
CONECT      C27    4 C26  C29 H272 H271
CONECT      C29    4 C27  O28 H292 H291
CONECT      O28    2 C29  C31
CONECT      C31    4 C26  O28 H312 H311
CONECT      C8     3 C13  C9   H8
CONECT      C9     3 C8   O23  C10
CONECT      O23    2 C9   C24
CONECT      C24    4 O23  C30 H241 H242
CONECT      C30    4 C24 H303 H302 H301
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  C14
CONECT      C14    4 C11  C15  N3   H14
CONECT      C15    3 C14  O2   O1
CONECT      O2     1 C15
CONECT      O1     2 C15  H1
CONECT      N3     3 C14  C1   H33
CONECT      C1     3 N3   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   C5
CONECT      C7     3 C4   N1   N2
CONECT      N1     3 C7   H12  H11
CONECT      N2     2 C7   H21
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H26    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT      H8     1 C8
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H1     1 O1
CONECT      H33    1 N3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H12    1 N1
CONECT      H11    1 N1
CONECT      H21    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    346             54
HETSYN     346 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-F
HETSYN   2 346 LUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETIC ACI
HETSYN   3 346 D
HETNAM     346 (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-
HETNAM   2 346 [(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID
FORMUL      346    C21 H24 F1 N3 O5

RESIDUE   348     67
CONECT      N1     3 C3  H1N1 H1N2
CONECT      C3     3 N1   N2   C4
CONECT      N2     2 C3   H2N
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C10    4 C7   N11  C22  H10
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N11  C14  C16  H15
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    4 C16  N19  C18  H17
CONECT      N19    3 C17  C20  C23
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C10  C16  C20  H22
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  O29  C26
CONECT      O29    2 C30  C28
CONECT      C28    4 O29 H281 H282 H283
CONECT      C26    3 C30  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C18    4 C17  C41  C42  H18
CONECT      C41    4 C18 H411 H412 H413
CONECT      C42    4 C18 H421 H422 H423
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H2N    1 N2
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    348             67
HETNAM     348 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-
HETNAM   2 348 3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARB
HETNAM   3 348 OXIMIDAMIDE
FORMUL      348    C27 H34 N4 O2

RESIDUE   34A     20
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C5   H81  H82  H83
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    34A             20
HETNAM     34A 3,4-DIMETHYLANILINE
FORMUL      34A    C8 H11 N1

RESIDUE   34B     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N2'
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4'
CONECT      C5     3 C4   C6   C5'
CONECT      C6     3 N1   C5   C6'
CONECT      N2'    3 C2  H2'1 H2'2
CONECT      N4'    3 C4  H4'1 H4'2
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      HB3    1 B3
CONECT      HB4    1 B4
CONECT      HB5    1 B5
CONECT      HB6    1 B6
CONECT      HB7    1 B7
CONECT      HB8    1 B8
CONECT      HB9    1 B9
CONECT     HB10    1 B10
CONECT      H2C    1 C2C
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C5'    4 C5   C1C H5'1 H5'2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     HB11    1 B11
CONECT     HB12    1 B12
END   
HET    34B             42
HETNAM     34B 2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE
FORMUL      34B    C8 H20 B10 N4

RESIDUE   34C     28
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5  HC41
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C1   C5   O1
CONECT      C7     4 C3   C8  HC71 HC72
CONECT      C8     3 C7   O2   O3
CONECT      C9     4 C10  O1  HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      O1     2 C6   C9
CONECT      O2     1 C8
CONECT      O3     2 C8   HXT
CONECT     HC21    1 C2
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HXT    1 O3
END   
HET    34C             28
HETNAM     34C (3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID
FORMUL      34C    C11 H13 Cl1 O3

RESIDUE   34D     17
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O5
CONECT      C1     3 C2   C6   C
CONECT      C6     3 C5   C1   H6
CONECT      C      3 C1   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HA
CONECT      O5     2 C5   H5
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HA     1 O2
CONECT      H5     1 O5
END   
HET    34D             17
HETNAM     34D 3,5-DIHYDROXYBENZOATE
FORMUL      34D    C7 H6 O4

RESIDUE   34P     64
CONECT      C1     3 C2   S5   H1
CONECT      C2     3 C1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   C7
CONECT      S5     2 C1   C4
CONECT      C6     3 C2   N28  N29
CONECT      C7     4 C4   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   C12  N15  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C11  C14  C16
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  N19  C21  H18
CONECT      N19    3 C18  C20 HN19
CONECT      C20    4 N19  C30 H201 H202
CONECT      C21    4 C18  C22 H211 H212
CONECT      C22    4 C21  C23  C27  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C22  C26 H271 H272
CONECT      N28    2 C6  HN28
CONECT      N29    3 C6  H291 H292
CONECT      C30    3 C20  O31  O32
CONECT      O31    1 C30
CONECT      O32    2 C30 HO32
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H18    1 C18
CONECT     HN19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     HN28    1 N28
CONECT     H291    1 N29
CONECT     H292    1 N29
xxCONECT     HO32    1 O32
END   
HET    34P             64
HETNAM     34P N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMIN
HETNAM   2 34P O(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE
FORMUL      34P    C21 H32 N6 O4 S1

RESIDUE   354     57
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     3 N2   N1   N3
CONECT      N1     2 C2   C8A
CONECT      C8A    3 N1   C4A  C8
CONECT      C4A    3 C8A  C5   C4
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   S9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C8A  C7   H8
CONECT      S9     4 C6   O91  O9   N10
CONECT      O91    2 S9   H91
CONECT      O9     2 S9   HO9
CONECT      N10    3 S9   C11  H10
CONECT      C11    3 N10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  C17
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C17    4 C14  O17  N    H17
CONECT      O17    2 C17  H1
CONECT      N      3 C17  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      C      3 CA   O    OT
CONECT      O      2 C    HO
CONECT      OT     1 C
CONECT      C4     3 C4A  O4   N3
CONECT      O4     2 C4   HO4
CONECT      N3     2 C2   C4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 O91
CONECT      HO9    1 O9
CONECT      H10    1 N10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H1     1 O17
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 OE1
CONECT      HO     1 O
CONECT      HO4    1 O4
END   
HET    354             57
HETNAM     354 N-[(S)-(4-{[(2-AMINO-4-HYDROXYQUINAZOLIN-6-YL)(DIHYDROX
HETNAM   2 354 Y)-LAMBDA~4~-SULFANYL]AMINO}PHENYL)(HYDROXY)METHYL]-L-G
HETNAM   3 354 LUTAMIC ACID
FORMUL      354    C20 H23 N5 O8 S1

RESIDUE   357     52
CONECT      C2     3 C3   O8   N1
CONECT      C3     3 C2   C4   N1'
CONECT      C4     3 C3   C5   C7'
CONECT      C5     3 C4   C10  C6
CONECT      O8     1 C2
CONECT      C10    4 C5   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C1'    3 C7'  C6B  C2B
CONECT      C7'    4 C4   C1' H7'1 H7'2
CONECT      C6     3 C5   C7   N1
CONECT      C7     4 C6   H71  H72  H73
CONECT      N1     3 C2   C6   HN1
CONECT      N1'    3 C3   C6'  C2'
CONECT      C6'    4 N1' H6'1 H6'2 H6'3
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O4' H3'1 H3'2
CONECT      O4'    2 C3'  C5'
CONECT      C5'    4 O4' H5'1 H5'2 H5'3
CONECT      C6B    3 C1'  C5B  H6'
CONECT      C5B    3 C6B  C4'  H5'
CONECT      C4'    3 C5B  C3B  H4'
CONECT      C3B    3 C4'  C8'  C2B
CONECT      C8'    4 C3B H8'1 H8'2 H8'3
CONECT      C2B    3 C1'  C3B  H2'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN1    1 N1
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT      H6'    1 C6B
CONECT      H5'    1 C5B
CONECT      H4'    1 C4'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H2'    1 C2B
END   
HET    357             52
HETNAM     357 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-M
HETNAM   2 357 ETHYLBENZYL)PYRIDIN-2(1H)-ONE
FORMUL      357    C20 H28 N2 O2

RESIDUE   358     55
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   CL2  C6
CONECT      CL2    1 C5
CONECT      C6     3 C1   C5   N1
CONECT      N1     3 C6   C7   C11
CONECT      C7     3 N1   O1   C8
CONECT      O1     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 N1   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C22
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  F1   C20
CONECT      F1     1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  F2
CONECT      F2     1 C21
CONECT      C22    4 C13  C23  C26  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N2  H241 H242
CONECT      N2     3 C24  C25  HN2
CONECT      C25    4 N2   C26 H251 H252
CONECT      C26    4 C22  C25 H261 H262
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN2    1 N2
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    358             55
HETNAM     358 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERID
HETNAM   2 358 IN-4-YL-3,4-DIHYDROQUINOLIN-2(1H)-ONE
FORMUL      358    C26 H22 Cl2 F2 N2 O1

RESIDUE   35G     35
CONECT      P      4 O1P  O2P  O5'  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    35G             35
HETNAM     35G GUANOSINE-3',5'-MONOPHOSPHATE
FORMUL      35G    C10 H12 N5 O7 P1

RESIDUE   364     49
CONECT      CAM    3 CAI  CAV  HAM
CONECT      CAI    3 CAM  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAN  HAJ
CONECT      CAN    3 CAJ  CAV  HAN
CONECT      CAV    3 CAM  CAN  CAW
CONECT      CAW    3 CAV  CAS  CAO
CONECT      CAS    3 CAW  CAX  HAS
CONECT      CAO    3 CAW  CAK  HAO
CONECT      CAK    3 CAO  CAP  HAK
CONECT      CAP    3 CAK  CAX  HAP
CONECT      CAX    3 CAS  CAP  CAY
CONECT      CAY    3 CAX  CAT  CAQ
CONECT      CAT    3 CAY  NAZ  HAT
CONECT      CAQ    3 CAY  CAL  HAQ
CONECT      CAL    3 CAQ  CAR  HAL
CONECT      CAR    3 CAL  NAZ  HAR
CONECT      NAZ    3 CAT  CAR  CAU
CONECT      CAU    4 NAZ  CBA HAU1 HAU2
CONECT      CBA    4 CAU  PBB  PBC  OAC
CONECT      PBB    4 CBA  OAD  OAE  OAA
CONECT      OAD    1 PBB
CONECT      OAE    2 PBB HOAE
CONECT      OAA    2 PBB HOAA
CONECT      PBC    4 CBA  OAF  OAG  OAB
CONECT      OAF    2 PBC HOAF
CONECT      OAG    2 PBC HOAG
CONECT      OAB    1 PBC
CONECT      OAC    2 CBA HOAC
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAS    1 CAS
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAP    1 CAP
CONECT      HAT    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
xxCONECT     HOAE    1 OAE
xxCONECT     HOAA    1 OAA
xxCONECT     HOAF    1 OAF
xxCONECT     HOAG    1 OAG
CONECT     HOAC    1 OAC
END   
HET    364             49
HETSYN     364 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-BIS-PHOSPHONO-ETHYL)-P
HETSYN   2 364 YRIDINIUM
HETNAM     364 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRID
HETNAM   2 364 INIUM
FORMUL      364    C19 H20 N1 O7 P2 1+

RESIDUE   367     51
CONECT      C01    3 C02  C06  C10
CONECT      C02    3 C01  C03  N20
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  C13
CONECT      C10    3 C01  C11  H10
CONECT      C11    3 C10  C14  C17
CONECT      C13    3 C06  C14  H13
CONECT      C14    3 C11  C13  H14
CONECT      C17    3 C11  N18  N19
CONECT      N18    2 C17  H18
CONECT      N19    3 C17 H191 H192
CONECT      N20    3 C02  C21  H20
CONECT      C21    3 N20  O22  C27
CONECT      O22    1 C21
CONECT      C27    3 C21  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  S36
CONECT      C32    3 C27  C31  H32
CONECT      S36    4 C31  O38  O42  O43
CONECT      O38    2 S36  C44
CONECT      O42    1 S36
CONECT      O43    1 S36
CONECT      C44    4 O38  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  O47 H461 H462
CONECT      O47    2 C46  H47
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H20    1 N20
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H47    1 O47
END   
HET    367             51
HETNAM     367 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}
HETNAM   2 367 AMINO)CARBONYL]BENZENESULFONATE
FORMUL      367    C21 H21 N3 O5 S1

RESIDUE   368     49
CONECT      C01    3 C02  C06  B07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      B07    3 C01  O08  O11
CONECT      O08    2 B07  C09
CONECT      C09    4 O08  C10 H091 H092
CONECT      C10    4 C09  O11  C27  H10
CONECT      O11    2 B07  C10
CONECT      C12    4 C04  C13  O18  H12
CONECT      C13    4 C12  NP4 H131 H132
CONECT      NP4    3 C13  C15  HP4
CONECT      C15    3 NP4  NP6  NP7
CONECT      NP6    3 C15 HP61 HP62
CONECT      NP7    2 C15  HP7
CONECT      O18    2 C12  C19
CONECT      C19    3 O18  O20  C21
CONECT      O20    1 C19
CONECT      C21    3 C19  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  NP5  H24
CONECT      NP5    2 C24  C26
CONECT      C26    3 C21  NP5  H26
CONECT      C27    4 C10  O28 H271 H272
CONECT      O28    2 C27  H28
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HP4    1 NP4
CONECT     HP61    1 NP6
CONECT     HP62    1 NP6
CONECT      HP7    1 NP7
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 O28
END   
HET    368             49
HETNAM     368 (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROX
HETNAM   2 368 YMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINAT
HETNAM   3 368 E
FORMUL      368    C18 H21 B1 N4 O5

RESIDUE   371     45
CONECT      O1     2 C1   C8
CONECT      C1     3 O1   C2   C10
CONECT      C2     3 C1   C3   O3
CONECT      C3     3 C2   C9   O2
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N1
CONECT      C8     3 O1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O2     1 C3
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O5
CONECT      C14    3 C13  C15  O4
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C5  H161 H162 H163
CONECT      O3     2 C2   HO3
CONECT      O4     2 C14  HO4
CONECT      O5     2 C13  HO5
CONECT      C17    4 C18  C19 H171 H172
CONECT      C18    4 C17  N1  H181 H182
CONECT      N1     3 C7   C18  S1
CONECT      S1     4 N1   C19  O7   O6
CONECT      C19    4 C17  S1  H191 H192
CONECT      O7     1 S1
CONECT      O6     1 S1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    371             45
HETNAM     371 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-
HETNAM   2 371 YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE
FORMUL      371    C19 H17 N1 O7 S1

RESIDUE   373     55
CONECT      C1     3 C2   C6   C14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N11
CONECT      N11    3 C6   C12 HN11
CONECT      C12    3 N11  C13  O1
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C1   C13  H14
CONECT      C16    3 C13  N17  C20
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  C19  C24
CONECT      C19    3 C18  C20  C27
CONECT      C20    3 C16  C19  H20
CONECT      C24    3 C18  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C19  C26  H27
CONECT      C31    4 C26  N32 H311 H312
CONECT      N32    3 C31  C35  C39
CONECT      C35    4 N32  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38  C48  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 N32  C38 H391 H392
CONECT      C48    4 C37  N50 H481 H482
CONECT      N50    3 C48 H501 H502
CONECT      O1     1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN11    1 N11
CONECT      H14    1 C14
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H501    1 N50
CONECT     H502    1 N50
END   
HET    373             55
HETNAM     373 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2
HETNAM   2 373 -YL)QUINOLIN-2(1H)-ONE
FORMUL      373    C24 H26 N4 O1

RESIDUE   37A     49
CONECT      O6     1 C9
CONECT      C9     3 O6   C6   N3
CONECT      C6     4 C9   O2   C5   H6
CONECT      O2     2 C6   C1
CONECT      C5     4 C6   C7   O3   H5
CONECT      C7     4 C5   N1   H71  H72
CONECT      N1     3 C7   C21  C3
CONECT      C21    3 N1   O1   N2
CONECT      O1     1 C21
CONECT      N2     3 C21  O4   HN2
CONECT      O4     2 N2   HO4
CONECT      C3     4 N1   C1   H31  H32
CONECT      O3     2 C5   C1
CONECT      C1     4 O2   C3   O3   H1
CONECT      N3     3 C9   C12  HN3
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    3 C12  C15  C14
CONECT      C15    3 C13  C19  H15
CONECT      C19    3 C15  C17  H19
CONECT      C17    3 C19  C16  C18
CONECT      C16    3 C17  C14  H16
CONECT      C14    3 C13  C16  H14
CONECT      C18    3 C17  C11  C20
CONECT      C11    3 C18  C2   H11
CONECT      C2     3 C11  C4   H2
CONECT      C20    3 C18  C10  H20
CONECT      C10    3 C20  C4   H10
CONECT      C4     3 C2   C10  H4
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      H20    1 C20
CONECT      H10    1 C10
CONECT      H4     1 C4
END   
HET    37A             49
HETSYN     37A (1S,5S,7R)-3-AZA-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-3,7-DIC
HETSYN   2 37A ARBOXYLIC ACID 7-[(BIPHENYL-4-YLMETHYL)-AMIDE]-3-HYDROX
HETSYN   3 37A YAMIDE
HETNAM     37A (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-
HETNAM   2 37A DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE
FORMUL      37A    C20 H21 N3 O5

RESIDUE   37T     21
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C5   C13  C8
CONECT      C13    4 N7  H131 H132 H133
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     3 C4   C12  C2
CONECT      C12    4 N3  H121 H122 H123
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      HN1    1 N1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    37T             21
HETSYN     37T 3,7-DIMETHYLXANTHINE, 3,7-DIMETHYLPURINE-2,6-DIONE
HETNAM     37T THEOBROMINE
FORMUL      37T    C7 H8 N4 O2

RESIDUE   380     57
CONECT      C1     3 N1   N2   C2
CONECT      N1     3 C1  H1N1 H1N2
CONECT      N2     2 C1   HN2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N3   C6
CONECT      N3     3 C5   C11  HA
CONECT      C11    4 N3   C22  C12  H11
CONECT      C22    3 C11  N24  O23
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      O23    1 C22
CONECT      C12    3 C11  C17  C16
CONECT      C17    3 C12  C19  H17
CONECT      C19    3 C17  O2   C20
CONECT      O2     2 C19  C24
CONECT      C24    4 O2  H241 H242 H243
CONECT      C20    3 C19  O3   C18
CONECT      O3     2 C20  C32
CONECT      C32    4 O3  H321 H322 H323
CONECT      C16    3 C12  C18  H16
CONECT      C18    3 C20  C16  H18
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 N3
CONECT      H11    1 C11
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H17    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    380             57
HETNAM     380 (2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL-2
HETNAM   2 380 -(3,4-DIMETHOXYPHENYL)ACETAMIDE
FORMUL      380    C24 H26 N4 O3

RESIDUE   382     55
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   C15  H4
CONECT      C5     4 C4   C6   H51 H52A
CONECT      C6     4 C1   C5   H61  H62
CONECT      C15    4 C4   F17  F18  C19
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      C19    4 C15  N20 H191 H192
CONECT      N20    3 C19  C23  H20
CONECT      C23    3 N20  C24  N28
CONECT      C24    3 C23  C25  N31
CONECT      C25    3 C24  C26  O33
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  N28  H27
CONECT      N28    2 C23  C27
CONECT      N31    2 C24  C32
CONECT      C32    3 N31  O33  C34
CONECT      O33    2 C25  C32
CONECT      C34    4 C32  C36 H341 H342
CONECT      C36    3 C34  C39  C43
CONECT      C39    3 C36  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C36  C42  N48
CONECT      N48    3 C43  N49  C52
CONECT      N49    2 N48  C50
CONECT      C50    3 N49  N51  H50
CONECT      N51    2 C50  C52
CONECT      C52    3 N48  N51  H52
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT     H52A    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 N20
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H50    1 C50
CONECT      H52    1 C52
END   
HET    382             55
HETSYN     382 N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-
HETSYN   2 382 1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-
HETSYN   3 382 AMINE
HETNAM     382 (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO
HETNAM   2 382 -2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE
FORMUL      382    C22 H23 F2 N7 O1

RESIDUE   383     52
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C12  H7
CONECT      C12    3 C7   C11  O13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C14
CONECT      C14    4 C9   C15 H141 H142
CONECT      C15    4 C14  C17  N16  H15
CONECT      C17    3 C15  N19  O18
CONECT      N19    3 C17  C20  H19
CONECT      C20    4 N19  C21  C6   H20
CONECT      C21    3 C20  O23  O22
CONECT      O23    2 C21  H23
CONECT      O18    1 C17
CONECT      N16    3 C15 H161 H162
CONECT      O22    1 C21
CONECT      C6     4 C20  N5   C1   H6
CONECT      N5     3 C6   C4   O28
CONECT      C4     4 N5   C3   O31  H4
CONECT      C3     4 C4   C2   O32  H3
CONECT      C2     4 C3   C1   O29  C30
CONECT      C1     4 C6   C2   O64  H1
CONECT      O28    2 N5   H28
CONECT      O29    2 C2   H29
CONECT      C30    4 C2   O31 H301 H302
CONECT      O31    2 C4   C30
CONECT      O32    2 C3   H32
CONECT      O64    2 C1   H64
CONECT      O13    2 C12  H13
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H19    1 N19
CONECT      H20    1 C20
xxCONECT      H23    1 O23
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H28    1 O28
CONECT      H29    1 O29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 O32
CONECT      H64    1 O64
CONECT      H13    1 O13
END   
HET    383             52
HETSYN     383 SB-219383
HETNAM     383 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8
HETNAM   2 383 -TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACET
HETNAM   3 383 IC ACID
FORMUL      383    C17 H23 N3 O9

RESIDUE   385     89
CONECT      C1     4 C2   C3   C4   H1
CONECT      C2     4 C1   O5   O6   H2
CONECT      C3     4 C1   C7   O8   H3
CONECT      C4     4 C1   C9   H41  H42
CONECT      O5     2 C2   C7
CONECT      O6     2 C2   C9
CONECT      C7     4 C3   O5   H71  H72
CONECT      O8     2 C3   C10
CONECT      C9     4 C4   O6   H91  H92
CONECT      C10    3 O8   N11  O12
CONECT      N11    3 C10  C13 HN11
CONECT      O12    1 C10
CONECT      C13    4 N11  C14  C15  H13
CONECT      C14    4 C13  C16 H141 H142
CONECT      C15    4 C13  C17  O18  H15
CONECT      C16    3 C14  C19  C20
CONECT      C17    4 C15  N21 H171 H172
CONECT      O18    2 C15 HO18
CONECT      C19    3 C16  C22  H19
CONECT      C20    3 C16  C23  H20
CONECT      N21    3 C17  S24  C25
CONECT      C22    3 C19  C26  H22
CONECT      C23    3 C20  C26  H23
CONECT      S24    4 N21  C27  O28  O29
CONECT      C25    4 N21  C30 H251 H252
CONECT      C26    3 C22  C23  O31
CONECT      C27    3 S24  C32  C33
CONECT      O28    1 S24
CONECT      O29    1 S24
CONECT      C30    4 C25  C34  C35  H30
CONECT      O31    2 C26  C36
CONECT      C32    3 C27  C37  H32
CONECT      C33    3 C27  C38  H33
CONECT      C34    4 C30 H341 H342 H343
CONECT      C35    4 C30 H351 H352 H353
CONECT      C36    4 O31  C39 H361 H362
CONECT      C37    3 C32  C40  O41
CONECT      C38    3 C33  C40  H38
CONECT      C39    3 C36  N42  C43
CONECT      C40    3 C37  C38  O44
CONECT      O41    2 C37  C45
CONECT      N42    2 C39  C46
CONECT      C43    3 C39  S47  H43
CONECT      O44    2 C40  C45
CONECT      C45    4 O41  O44 H451 H452
CONECT      C46    3 N42  S47  C48
CONECT      S47    2 C43  C46
CONECT      C48    4 C46 H481 H482 H483
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    385             89
HETNAM     385 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-3-
HETNAM   2 385 [(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2-HYDRO
HETNAM   3 385 XY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY]BENZYL}PROP
HETNAM   4 385 YL]CARBAMATE
FORMUL      385    C33 H41 N3 O10 S2

RESIDUE   388     36
CONECT      C1     4 N10  C2   H11  H12
CONECT      N10    3 C1   C11 HN10
CONECT      C11    3 N10  O12  C8
CONECT      O12    1 C11
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   F9   C6
CONECT      F9     1 C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   BR8  C4
CONECT      BR8    1 C5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C8     3 C11  C9   C15
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C12    3 C10  CL1  C14
CONECT      CL1    1 C12
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C8   C14  O20
CONECT      O20    2 C15  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O24  O23
CONECT      O24    1 C22
CONECT      O23    2 C22 HO23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN10    1 N10
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
xxCONECT     HO23    1 O23
END   
HET    388             36
HETSYN     388 IDD388
HETNAM     388 (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPH
HETNAM   2 388 ENOXY)ACETIC ACID
FORMUL      388    C16 H12 Br1 Cl1 F1 N1 O4

RESIDUE   391     45
CONECT      C36    3 C35  C31  H36
CONECT      C35    3 C36  O39  C34
CONECT      O39    2 C35  C38
CONECT      C38    4 O39  O37 H381 H382
CONECT      O37    2 C38  C34
CONECT      C34    3 C35  O37  C33
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C36  C32  O28
CONECT      O28    2 C31  C23
CONECT      C23    3 O28  N22  C24
CONECT      N22    2 C23  C21
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C27  N26
CONECT      C27    4 C25 H271 H272 H273
CONECT      N26    2 C25  C21
CONECT      C21    3 N22  N26  O17
CONECT      O17    2 C21  C14
CONECT      C14    3 O17  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  N3
CONECT      N3     3 C11  C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
END   
HET    391             45
HETNAM     391 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHEN
HETNAM   2 391 OXY]-6-METHYLPYRIMIDINE
FORMUL      391    C21 H16 N4 O4

RESIDUE   393     38
CONECT      C1     3 N2   C5   C25
CONECT      N2     3 C1   O3   O4
CONECT      O3     1 N2
CONECT      O4     1 N2
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C5   C7   C23
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O22
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  CL1  C15
CONECT      CL1    1 C13
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C10  C15  O17
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    3 C18  O20  O21
CONECT      O20    2 C19 HO20
CONECT      O21    1 C19
CONECT      O22    1 C9
CONECT      C23    3 C6   C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C1   C24  H25
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
xxCONECT     HO20    1 O20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    393             38
HETSYN     393 IDD393
HETNAM     393 (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACE
HETNAM   2 393 TIC ACID
FORMUL      393    C16 H13 Cl1 N2 O6

RESIDUE   394     55
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      C7     3 C3   O71  O72
CONECT      C8     3 C9   C17  H8
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  C14  C20  C21
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    3 C8   C12  C16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      C22    4 C9   C23  O22  H22
CONECT      C23    3 C22  N6   O23
CONECT      N6     3 C6   C23  HN6
CONECT      F1     1 C1
CONECT      O22    2 C22 HO22
CONECT      O23    1 C23
CONECT      O71    1 C7
CONECT      O72    2 C7  HO27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      HN6    1 N6
CONECT     HO22    1 O22
CONECT     HO27    1 O72
END   
HET    394             55
HETSYN     394 BMS270394
HETNAM     394 R-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,
HETNAM   2 394 -TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
FORMUL      394    C23 H26 F1 N1 O4

RESIDUE   395     55
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      C7     3 C3   O71  O72
CONECT      C8     3 C9   C17  H8
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  C14  C20  C21
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    3 C8   C12  C16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      C22    4 C9   C23  O22  H22
CONECT      C23    3 C22  N6   O23
CONECT      N6     3 C6   C23  HN6
CONECT      F1     1 C1
CONECT      O22    2 C22 HO22
CONECT      O23    1 C23
CONECT      O71    1 C7
CONECT      O72    2 C7  HO27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      HN6    1 N6
CONECT     HO22    1 O22
CONECT     HO27    1 O72
END   
HET    395             55
HETSYN     395 BMS270395
HETNAM     395 S-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,
HETNAM   2 395 -TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
FORMUL      395    C23 H26 F1 N1 O4

RESIDUE   397     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O23
CONECT      O10    2 C3   C11
CONECT      C11    3 O10  C12  C13
CONECT      C12    3 C4   C11  H12
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O24
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O23    2 C6   H23
CONECT      O24    2 C16  H24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H23    1 O23
CONECT      H24    1 O24
END   
HET    397             27
HETNAM     397 2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL
FORMUL      397    C14 H10 O3

RESIDUE   39A     22
CONECT      N6     3 C6  HN61 HN62
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C4     3 C5   N9   N3
CONECT      N9     3 C4   C8   C9M
CONECT      C8     3 N7   N9   H8
CONECT      C9M    4 N9  H9M1 H9M2 H9M3
CONECT      N3     3 C4   C3M  C2
CONECT      C3M    4 N3  H3M1 H3M2 H3M3
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H9M1    1 C9M
CONECT     H9M2    1 C9M
CONECT     H9M3    1 C9M
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H2     1 C2
END   
HET    39A             22
HETSYN     39A 3,9-DIMETHYLADENINE
HETNAM     39A 6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM
FORMUL      39A    C7 H10 N5 1+

RESIDUE   39B     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N2'
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4'
CONECT      C5     3 C4   C6   C5'
CONECT      C6     3 N1   C5   C6'
CONECT      N2'    3 C2  H2'1 H2'2
CONECT      N4'    3 C4  H4'1 H4'2
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C5'    4 C5   C1C H5'1 H5'2
CONECT      B4     4 C1C  B5   B10  HB4
CONECT      B9     4 B10  B12  HB9 HB9A
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      HB4    1 B4
CONECT      HB5    1 B5
CONECT      HB6    1 B6
CONECT      HB7    1 B7
CONECT      HB9    2 B8   B9
CONECT     HB10    1 B10
CONECT      H2C    1 C2C
CONECT      HB8    1 B8
CONECT     HB9A    1 B9
CONECT     HB11    1 B11
CONECT     HB12    1 B12
END   
HET    39B             41
HETNAM     39B (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)
HETNAM   2 39B -6-METHYLPYRIMIDINE
FORMUL      39B    C8 H20 B9 N4

RESIDUE   39E     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N2'
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4'
CONECT      C5     3 C4   C6   C5'
CONECT      C6     3 N1   C5   C6'
CONECT      N2'    3 C2  H2'1  HA2
CONECT      N4'    3 C4   HA1  HB2
CONECT      C6'    4 C6   HC1  HD2  HE3
CONECT      C5'    4 C5   C1C  HB1  HC2
CONECT      B4     4 C1C  B5   B10  HB4
CONECT      B9     4 B10  B12  HB9 HB9A
CONECT     H2'1    1 N2'
CONECT      HA2    1 N2'
CONECT      HA1    1 N4'
CONECT      HB2    1 N4'
CONECT      HB1    1 C5'
CONECT      HC2    1 C5'
CONECT      HC1    1 C6'
CONECT      HD2    1 C6'
CONECT      HE3    1 C6'
CONECT      HB4    1 B4
CONECT      HB5    1 B5
CONECT      HB6    1 B6
CONECT      HB7    1 B7
CONECT      HB9    2 B8   B9
CONECT     HB10    1 B10
CONECT      H2C    1 C2C
CONECT      HB8    1 B8
CONECT     HB9A    1 B9
CONECT     HB11    1 B11
CONECT     HB12    1 B12
END   
HET    39E             41
HETNAM     39E (R)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)
HETNAM   2 39E -6-METHYLPYRIMIDINE
FORMUL      39E    C8 H20 B9 N4

RESIDUE   39Z     30
CONECT      C3     3 C5   O4   N1
CONECT      C5     3 C3   C7   C19
CONECT      C6     3 C7   C11  N1
CONECT      C7     3 C5   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C19    4 C5   C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    3 C19  C26  N22
CONECT      O4     1 C3
CONECT      N1     2 C3   C6
CONECT      O12    2 C9  HO12
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  N22  H24
CONECT      N22    3 C21  C24 HN22
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     HO12    1 O12
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     HN22    1 N22
END   
HET    39Z             30
HETNAM     39Z 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-O
HETNAM   2 39Z NE
FORMUL      39Z    C14 H12 N2 O2

RESIDUE   3A3     38
CONECT      O24    2 C11  H24
CONECT      C11    3 O24  O14  C19
CONECT      O14    1 C11
CONECT      C19    4 C11  O17 H191 H192
CONECT      O17    2 C19  C15
CONECT      C15    3 O17  C10  C22
CONECT      C10    3 C15  C3   H10
CONECT      C22    3 C15  C8   H22
CONECT      C8     3 C22  C4   H8
CONECT      C4     3 C8   C3   C5
CONECT      C3     3 C10  C4   C1
CONECT      C1     3 C3   N6   C2
CONECT      N6     2 C1   O23
CONECT      O23    2 N6   H23
CONECT      C2     3 C1   C9   C5
CONECT      C9     3 C2   C16  H9
CONECT      C5     3 C4   C2   C7
CONECT      C7     3 C5   C21  H7
CONECT      C21    3 C7   C16  H21
CONECT      C16    3 C9   C21  O18
CONECT      O18    2 C16  C20
CONECT      C20    4 O18  C12 H201 H202
CONECT      C12    3 C20  O25  O13
CONECT      O25    2 C12  H25
CONECT      O13    1 C12
CONECT      H24    1 O24
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H10    1 C10
CONECT      H22    1 C22
CONECT      H8     1 C8
CONECT      H23    1 O23
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H21    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
xxCONECT      H25    1 O25
END   
HET    3A3             38
HETNAM     3A3 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}D
HETNAM   2 3A3 IACETIC ACID
FORMUL      3A3    C17 H13 N1 O7

RESIDUE   3AA     75
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    2 PA   HA1
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4B  C3B  H'4
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H'1
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8
CONECT      C2B    4 C1B  O2B  C3B  H'2
CONECT      O2B    2 C2B  P2B
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B H0P2
CONECT      O3X    2 P2B H0P3
CONECT      C3B    4 C4B  C2B  O3B  H'3
CONECT      O3B    2 C3B HA3'
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN   HN1
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H15' H25'
CONECT      C4D    4 C5D  O4D  C3D HC4'
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3'
CONECT      O3D    2 C3D HO3'
CONECT      C2D    4 C3D  O2D  C1D  H2'
CONECT      O2D    2 C2D HO2'
CONECT      C1D    4 O4D  C2D  N1N  H1'
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  HC2
CONECT      C4N    3 C5N  C3N  HC4
CONECT      C5N    3 C4N  C6N  HC5
CONECT      C6N    3 N1N  C5N  HC6
CONECT      C3N    3 C2N  C4N  N7N
CONECT      N7N    3 C3N HN71 HN72
xxCONECT      HA1    1 O1A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H'4    1 C4B
CONECT      H'1    1 C1B
CONECT      H2     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT      H'2    1 C2B
xxCONECT     H0P2    1 O2X
xxCONECT     H0P3    1 O3X
CONECT      H'3    1 C3B
CONECT     HA3'    1 O3B
xxCONECT      HN1    1 O2N
CONECT     H15'    1 C5D
CONECT     H25'    1 C5D
CONECT     HC4'    1 C4D
CONECT      H3'    1 C3D
CONECT     HO3'    1 O3D
CONECT      H2'    1 C2D
CONECT     HO2'    1 O2D
CONECT      H1'    1 C1D
CONECT      HC2    1 C2N
CONECT      HC4    1 C4N
CONECT      HC5    1 C5N
CONECT      HC6    1 C6N
CONECT     HN71    1 N7N
CONECT     HN72    1 N7N
END   
HET    3AA             75
HETSYN     3AA ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN P
HETSYN   2 3AA HOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D-RIBOFURANOSYLPYR
HETSYN   3 3AA IDINIUM INNER SALT
HETNAM     3AA 3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE
FORMUL      3AA    C20 H29 N7 O16 P3 1+

RESIDUE   3AC     37
CONECT      O11    2 C11  C21
CONECT      C11    3 O11  C12  C16
CONECT      C12    3 C11  I12  C13
CONECT      I12    1 C12
CONECT      C13    3 C12  O13  N14
CONECT      O13    1 C13
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  C51  C16
CONECT      C51    4 C15 H511 H512 H513
CONECT      C16    3 C11  C15  C61
CONECT      C61    4 C16  C62 H611 H612
CONECT      C62    4 C61 H621 H622 H623
CONECT      C21    3 O11  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      N29    1 C29
CONECT      C29    2 C28  N29
CONECT      H14    1 N14
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    3AC             37
HETNAM     3AC (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPY
HETNAM   2 3AC RIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE
FORMUL      3AC    C17 H15 I1 N2 O2

RESIDUE   3AD     31
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    3AD             31
HETNAM     3AD 3'-DEOXYADENOSINE
FORMUL      3AD    C10 H13 N5 O3

RESIDUE   3AF     73
CONECT      C1     4 C2   H34  H35  H36
CONECT      C2     4 C1   C3   H37  H38
CONECT      C3     4 C2   C4   H40  H39
CONECT      C4     4 C3   C5   N6   H41
CONECT      C5     4 C4   H43  H42  H44
CONECT      N6     3 C4   C7   H45
CONECT      C7     4 N6   N8   C9   H7
CONECT      N8     3 C7   H47  H46
CONECT      C9     3 C7   C12  C10
CONECT      C12    3 C9   C13  H50
CONECT      C13    3 C12  C14  H51
CONECT      C10    3 C9   C11  H48
CONECT      C11    3 C10  C14  H49
CONECT      C14    3 C13  C11  C15
CONECT      C15    3 C14  O18  C16
CONECT      O18    2 C15  C19
CONECT      C16    3 C15  C17  H52
CONECT      C17    3 C16  C19  H53
CONECT      C19    3 O18  C17  C20
CONECT      C20    3 C19  C23  C21
CONECT      C23    3 C20  C24  H56
CONECT      C24    3 C23  C25  H57
CONECT      C21    3 C20  C22  H54
CONECT      C22    3 C21  C25  H55
CONECT      C25    3 C24  C22  C26
CONECT      C26    4 C25  N27  N28  H26
CONECT      N27    3 C26  H59  H58
CONECT      N28    3 C26  C29  H60
CONECT      C29    4 N28  C30  C31  H61
CONECT      C30    4 C29  H63  H62  H64
CONECT      C31    4 C29  C32  H66  H65
CONECT      C32    4 C31  C33  H68  H67
CONECT      C33    4 C32  H71  H69  H70
CONECT      H34    1 C1
CONECT      H35    1 C1
CONECT      H36    1 C1
CONECT      H37    1 C2
CONECT      H38    1 C2
CONECT      H40    1 C3
CONECT      H39    1 C3
CONECT      H41    1 C4
CONECT      H43    1 C5
CONECT      H42    1 C5
CONECT      H44    1 C5
CONECT      H45    1 N6
CONECT      H7     1 C7
CONECT      H47    1 N8
CONECT      H46    1 N8
CONECT      H50    1 C12
CONECT      H51    1 C13
CONECT      H48    1 C10
CONECT      H49    1 C11
CONECT      H52    1 C16
CONECT      H53    1 C17
CONECT      H56    1 C23
CONECT      H57    1 C24
CONECT      H54    1 C21
CONECT      H55    1 C22
CONECT      H26    1 C26
CONECT      H59    1 N27
CONECT      H58    1 N27
CONECT      H60    1 N28
CONECT      H61    1 C29
CONECT      H63    1 C30
CONECT      H62    1 C30
CONECT      H64    1 C30
CONECT      H66    1 C31
CONECT      H65    1 C31
CONECT      H68    1 C32
CONECT      H67    1 C32
CONECT      H71    1 C33
CONECT      H69    1 C33
CONECT      H70    1 C33
END   
HET    3AF             73
HETNAM     3AF 2,5-BIS{[4-(2-PENTYL)DIAMINOMETHYL]PHENYL}FURAN
FORMUL      3AF    C28 H40 N4 O1

RESIDUE   3AG     37
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2  HC31 HC32 HC33
CONECT      C4     3 C2   C5   HC4
CONECT      O1     1 P1
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   N1  HC61 HC62
CONECT      N1     3 C6   C7   C9
CONECT      C7     4 N1   C8  HC71 HC72
CONECT      C8     4 C7   O2  HC81 HC82
CONECT      C9     4 N1  HC91 HC92 HC93
CONECT      O2     2 C8   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   P2
CONECT      O4     1 P1
CONECT      P2     4 O3   O5   O6   O7
CONECT      O5     1 P2
CONECT      O6     1 P2
CONECT      O7     1 P2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
CONECT      HC4    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
END   
HET    3AG             37
HETSYN     3AG 3-AZA-2,3-DIHYDROGERANYL DIPHOSPHATE
HETNAM     3AG 2-[METHYL-(4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHA
HETNAM   2 3AG TE
FORMUL      3AG    C9 H18 N1 O7 P2 3-

RESIDUE   3AH     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      ND1    2 CG   CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  C5
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N1     3 N2   C5   HN1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   N3A
CONECT      N4     2 C3   C5
CONECT      C5     3 NE2  N1   N4
CONECT      N3A    3 C3  HN31 HN32
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HN1    1 N1
CONECT     HN31    1 N3A
CONECT     HN32    1 N3A
CONECT      HXT    1 OXT
END   
HET    3AH             28
HETNAM     3AH [HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE
FORMUL      3AH    C8 H11 N7 O2

RESIDUE   3AL     17
CONECT      C4     4 C5   N9   N3   H4
CONECT      C5     3 C4   O5   N7
CONECT      O5     1 C5
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C4   C8   HN9
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C2  HN11 HN12
CONECT      O2     1 C2
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT      HN3    1 N3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    3AL             17
HETSYN     3AL (S)-ALLANTOIN
HETNAM     3AL 1-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]UREA
FORMUL      3AL    C4 H6 N4 O3

RESIDUE   3AN     43
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA  HOA1
CONECT      O2A    1 PA
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' HC'4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2' HC'3
CONECT      N3'    3 C3' H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1' HC'2
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9  HC'1
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA1    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HC'4    1 C4'
CONECT     HC'3    1 C3'
CONECT     H3'1    1 N3'
CONECT     H3'2    1 N3'
CONECT     HC'2    1 C2'
CONECT     HO'2    1 O2'
CONECT     HC'1    1 C1'
CONECT      HC8    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC2    1 C2
END   
HET    3AN             43
HETNAM     3AN 3'-DEOXY 3'-AMINO ADENOSINE-5'-DIPHOSPHATE
FORMUL      3AN    C10 H16 N6 O9 P2

RESIDUE   3AP     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N3     3 C3  HN31 HN32
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    3AP             14
HETNAM     3AP 3-AMINOPYRIDINE
FORMUL      3AP    C5 H7 N2 1+

RESIDUE   3AR     36
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   C1   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C1     4 NH1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HXT    1 OXT
END   
HET    3AR             36
HETNAM     3AR N-OMEGA-PROPYL-L-ARGININE
FORMUL      3AR    C9 H21 N4 O2 1+

RESIDUE   3AT     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1' H2'1
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    3AT             46
HETSYN     3AT CORDYCEPIN TRIPHOSPHATE
HETNAM     3AT 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE
FORMUL      3AT    C10 H16 N5 O12 P3

RESIDUE   3AY     16
CONECT      NAA    3 C6  HAA1 HAA2
CONECT      C6     3 NAA  C5   N1
CONECT      C5     3 C6   C4   H5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   NAH  N3
CONECT      NAH    3 C2  HAH1 HAH2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAI
CONECT      NAI    3 C4  HAI1 HAI2
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      H5     1 C5
CONECT     HAH1    1 NAH
CONECT     HAH2    1 NAH
CONECT     HAI1    1 NAI
CONECT     HAI2    1 NAI
END   
HET    3AY             16
HETNAM     3AY PYRIMIDINE-2,4,6-TRIAMINE
FORMUL      3AY    C4 H7 N5

RESIDUE   3B3     33
CONECT      C1     3 C2   C1A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C4A
CONECT      C4A    3 N4   C4B  C1A
CONECT      C4B    3 C4A  N5   C8A
CONECT      N5     3 C4B  C6   H5
CONECT      C6     4 N5   CB  H6C1 H6C2
CONECT      C8A    3 C4B  C9   H8A
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  N1
CONECT      C1A    3 C1   C4A  C10
CONECT      CB     4 C6   CA   O16  HB
CONECT      CA     4 CB   N   HAC1 HAC2
CONECT      N      3 CA   HN1  HN2
CONECT      O      1 N1
CONECT      OXT    1 N1
CONECT      N1     3 C10  O    OXT
CONECT      O16    2 CB   H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 N5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H8A    1 C8A
CONECT      H9     1 C9
CONECT      HB     1 CB
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H16    1 O16
END   
HET    3B3             33
HETNAM     3B3 (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL
FORMUL      3B3    C12 H14 N4 O3

RESIDUE   3BB     13
CONECT      BR1    1 C2
CONECT      C1     3 C2   H11  H12
CONECT      C2     3 BR1  C1   C3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4   HO5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO5    1 O5
END   
HET    3BB             13
HETSYN     3BB 3-BROMO-3-BUTEN-1-OL
HETNAM     3BB 3-BROMOBUT-3-EN-1-OL
FORMUL      3BB    C4 H7 Br1 O1

RESIDUE   3BC    108
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C14  H9
CONECT      C10    4 C9   C11  C12  C13
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    3 C9   O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  C18
CONECT      C17    4 N16  C20 H171 H172
CONECT      C18    4 N16  C19  C24  H18
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C17  C19  C21  H20
CONECT      C21    4 C19  C20  C22  C23
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      C24    3 C18  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    4 N26  C28  C33  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C29  C30 H311 H312
CONECT      O32    1 C33
CONECT      C33    3 C27  O32  C39
CONECT      O34    1 C39
CONECT      N35    3 C36  C39 HN35
CONECT      C36    4 N35  C37 H361 H362
CONECT      C37    3 C36  O38  N40
CONECT      O38    1 C37
CONECT      C39    3 C33  O34  N35
CONECT      N40    3 C37  C41 HN40
CONECT      C41    4 N40  C42  C48  H41
CONECT      C42    3 C41  C43  C44
CONECT      C43    3 C42  C45  H43
CONECT      C44    3 C42  C46  H44
CONECT      C45    3 C43  C47  H45
CONECT      C46    3 C44  C47  H46
CONECT      C47    3 C45  C46  H47
CONECT      C48    3 C41  O49  N50
CONECT      O49    1 C48
CONECT      N50    3 C48  C51  C52
CONECT      C51    4 N50 H511 H512 H513
CONECT      C52    4 N50 H521 H522 H523
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     HN35    1 N35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     HN40    1 N40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
END   
HET    3BC            108
HETSYN     3BC N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-A
HETSYN   2 3BC RGININE-N-PHENYLAMIDE
HETNAM     3BC TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-(CYCLOPRO
HETNAM   2 3BC PYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10-PHENYL-2,6,9,
HETNAM   3 3BC 12-TETRAAZATRIDECAN-1-OYL]-6,6-DIMETHYL-3-AZABICYCLO[3.
HETNAM   4 3BC 1.0]HEX-3-YL}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
FORMUL      3BC    C38 H56 N6 O8

RESIDUE   3BN     71
CONECT      C1     4 C2   C3   H11 H12A
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C1   C2   H31  H32
CONECT      N1     3 C2   C4   HN1
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C5   N2   C8   H6
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   O2   C9
CONECT      O2     1 C7
CONECT      O3     2 C5   HO3
CONECT      C8     4 C6   C29  H81  H82
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N3
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C11  O4   C22
CONECT      N3     3 C13  C16  S1
CONECT      O4     1 C15
CONECT      C16    4 N3  H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C15  C17  C21
CONECT      S1     4 N3   C23  O5   O6
CONECT      C23    4 S1  H231 H232 H233
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C8   C24  C28
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    3BN             71
HETNAM     3BN 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HY
HETNAM   2 3BN DROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE
FORMUL      3BN    C29 H33 N3 O5 S1

RESIDUE   3BP     78
CONECT      C15    3 O1   N17  C5
CONECT      O1     1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C28  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C2  H201 H202
CONECT      C28    3 C18  O30  N31
CONECT      O30    1 C28
CONECT      N31    3 C28  C32  H31
CONECT      C32    4 N31  C25 H321 H322
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H1
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C32  C16  C24
CONECT      C26    3 C22  N1   N2
CONECT      N1     2 C26  HN1
CONECT      C2     3 C20  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2  HN31 HN32
CONECT      C1     4 C5   C7  H11A H12A
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C15  C1   N4   H5
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C8     4 C9   H81  H82  H83
CONECT      N2     3 C26 HN21 HN22
CONECT      C11    3 C7   C6   H11
CONECT      C7     3 C1   C11  C3
CONECT      C3     3 C7   C4   H3
CONECT      C4     3 C3   C13  H4
CONECT      C13    3 C4   C6   C21
CONECT      C6     3 C11  C13  H6
CONECT      C12    3 C10  C29  H12
CONECT      C10    3 C12  C21  H10
CONECT      C21    3 C13  C10  C27
CONECT      C27    3 C21  C14  H27
CONECT      C14    3 C27  C29  H14
CONECT      C29    3 C12  C14  H29
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H16    1 C16
CONECT      H1     1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H27    1 C27
CONECT      H14    1 C14
CONECT      H29    1 C29
END   
HET    3BP             78
HETNAM     3BP 2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO
HETNAM   2 3BP )-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAM
HETNAM   3 3BP IDE)
FORMUL      3BP    C30 H36 N6 O5 S1

RESIDUE   3BR     11
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    3BR             11
HETNAM     3BR 1-BROMOPROPANE
FORMUL      3BR    C3 H7 Br1

RESIDUE   3BT     36
CONECT      CA     4 CB   S   HCA1 HCA2
CONECT      CB     4 CA   C1  HCB1 HCB2
CONECT      N1     3 C   HN11 HN12
CONECT      N2     2 C   HN21
CONECT      C      3 N1   N2   S
CONECT      S      2 CA   C
CONECT      C3     3 C2   C4   CD
CONECT      C2     3 C3   C1   H21
CONECT      C1     3 CB   C2   C6
CONECT      C6     3 C1   C5   H61
CONECT      C5     3 C6   C4   H51
CONECT      C4     3 C3   C5   H41
CONECT      CC     4 CD   S'  HCC1 HCC2
CONECT      CD     4 C3   CC  HCD1 HCD2
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      N2'    2 C'  HN2'
CONECT      C'     3 N1'  N2'  S'
CONECT      S'     2 CC   C'
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT      H21    1 C2
CONECT      H61    1 C6
CONECT      H51    1 C5
CONECT      H41    1 C4
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HN2'    1 N2'
END   
HET    3BT             36
HETSYN     3BT S,S'-(1,3-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
HETNAM     3BT 2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-
HETNAM   2 3BT ISOTHIOUREA
FORMUL      3BT    C12 H18 N4 S2

RESIDUE   3C3     35
CONECT      N16    3 C8  H161 H162
CONECT      C8     3 N16  N10  C4
CONECT      N10    3 C8   O14  H10
CONECT      O14    2 N10  N12
CONECT      N12    3 O14  C4   H12
CONECT      C4     3 C8   N12  C1
CONECT      C1     3 C4   N3   N7
CONECT      N3     2 C1   C2
CONECT      N7     3 C1   C18  N5
CONECT      C18    4 N7   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      N5     2 N7   C2
CONECT      C2     3 N3   N5   C6
CONECT      C6     3 C2   N13  C9
CONECT      N13    3 C6   O15  H13
CONECT      O15    2 N13  N11
CONECT      N11    3 O15  C9   H11
CONECT      C9     3 C6   N11  N17
CONECT      N17    3 C9  H171 H172
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H13    1 N13
CONECT      H11    1 N11
CONECT     H171    1 N17
CONECT     H172    1 N17
END   
HET    3C3             35
HETNAM     3C3 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYD
HETNAM   2 3C3 RO-1,2,5-OXADIAZOL-3-AMINE)
FORMUL      3C3    C9 H15 N9 O2

RESIDUE   3C4     19
CONECT      O2     1 C
CONECT      C      3 O2   O1   CG
CONECT      O1     2 C    HO1
CONECT      CG     4 C    CA   HG1  HG2
CONECT      CA     3 CG   CD2  CD1
CONECT      CD2    3 CA   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  OH   CE1
CONECT      OH     2 CZ   HOH
CONECT      CL     1 CE1
CONECT      CE1    3 CZ   CL   CD1
CONECT      CD1    3 CA   CE1  HD1
CONECT      HO1    1 O1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HD1    1 CD1
END   
HET    3C4             19
HETNAM     3C4 (3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID
FORMUL      3C4    C8 H7 Cl1 O3

RESIDUE   3CA     26
CONECT      O1     1 C9
CONECT      C9     3 O1   O91  C8
CONECT      O91    2 C9   H91
CONECT      C8     3 C9   C10  C7
CONECT      C10    3 C8   O10  C11
CONECT      O10    2 C10  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C7   C3
CONECT      C7     3 C8   C13  H7
CONECT      C3     3 C13  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   CL   C5
CONECT      CL     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   CL1  C1
CONECT      CL1    1 C6
CONECT      C1     3 C2   C6   H1
CONECT      H91    1 O91
CONECT      H10    1 O10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H1     1 C1
END   
HET    3CA             26
HETNAM     3CA 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACI
HETNAM   2 3CA D
FORMUL      3CA    C13 H8 Cl2 O3

RESIDUE   3CB     78
CONECT      C15    3 O1   N17  C5
CONECT      O1     1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C28  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C2  H201 H202
CONECT      C28    3 C18  O30  N31
CONECT      O30    1 C28
CONECT      N31    3 C28  C32  H31
CONECT      C32    4 N31  C25 H321 H322
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H2
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C32  C16  C24
CONECT      C26    3 C22  N1   N2
CONECT      N1     2 C26  HN1
CONECT      C2     3 C20  N5   N3
CONECT      N5     3 C2  HN51 HN52
CONECT      N3     2 C2   HN3
CONECT      C1     4 C4   C5   C3   H1
CONECT      C4     4 C1   C6   H41  H42
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C15  C1   N4   H5
CONECT      C3     4 C1  H31A  H32  H33
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C6     4 C4   H61  H62  H63
CONECT      C8     3 C9   C7   C13
CONECT      C7     3 C8   C12  H7
CONECT      C12    3 C7   C10  C14
CONECT      C10    3 C12  C11  H10
CONECT      C11    3 C10  C13  H11
CONECT      C13    3 C8   C11  H13
CONECT      N2     3 C26 HN21 HN22
CONECT      C14    3 C12  O2   O5
CONECT      O2     2 C14  HO2
CONECT      O5     1 C14
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H16    1 C16
CONECT      H2     1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN3    1 N3
CONECT      H1     1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO2    1 O2
END   
HET    3CB             78
HETSYN     3CB 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMO
HETSYN   2 3CB YL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-B
HETSYN   3 3CB ENZOIC ACID
HETNAM     3CB N-[(3-CARBOXYBENZYL)SULFONYL]ISOLEUCYL-N~1~-{4-[AMINO(I
HETNAM   2 3CB MINO)METHYL]BENZYL}-5-IMINOORNITHINAMIDE
FORMUL      3CB    C27 H37 N7 O6 S1

RESIDUE   3CH     13
CONECT      C4     3 C5   C3   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C3     3 C4   C2   CL
CONECT      C6     3 C5   C1   HC6
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C6   C2   OH
CONECT      OH     2 C1   HO
CONECT      CL     1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC2    1 C2
CONECT      HO     1 OH
END   
HET    3CH             13
HETNAM     3CH 3-CHLOROPHENOL
FORMUL      3CH    C6 H5 Cl1 O1

RESIDUE   3CL     12
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   CL5  H41  H42
CONECT      CL5    1 C4
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    3CL             12
HETNAM     3CL 3-CHLOROPROPANOL
FORMUL      3CL    C3 H7 Cl1 O1

RESIDUE   3CM     70
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61 H62A
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1   C40
CONECT      O4     2 C4   HO4
CONECT      C10    4 C20  O10  O50  H10
CONECT      C20    4 C10  C30  O20  H20
CONECT      C30    4 C20  C40  O30  H30
CONECT      C40    4 O1   C30  C50  H40
CONECT      C50    4 C40  C60  O50  H50
CONECT      C60    4 C50  O60 H601 H602
CONECT      O10    2 C10  C11
CONECT      O20    2 C20 HO20
CONECT      O30    2 C30 HO30
CONECT      O50    2 C10  C50
CONECT      O60    2 C60 HO60
CONECT      C11    4 O10  C21 H111 H112
CONECT      C21    4 C11  C31 H211 H212
CONECT      C31    4 C21  C12 H311 H312
CONECT      C12    4 C31  C22  C62  H12
CONECT      C22    4 C12  C32  H6   H22
CONECT      C32    4 C22  C42  H7   H32
CONECT      C42    4 C32  C52 H421 H422
CONECT      C52    4 C42  C62  H8   H52
CONECT      C62    4 C12  C52  H9   H62
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H40    1 C40
CONECT      H30    1 C30
CONECT     HO30    1 O30
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H12    1 C12
CONECT      H6     1 C22
CONECT      H7     1 C32
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H8     1 C52
CONECT      H9     1 C62
CONECT      H50    1 C50
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     HO60    1 O60
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H22    1 C22
CONECT      H32    1 C32
CONECT      H52    1 C52
CONECT      H62    1 C62
END   
HET    3CM             70
HETSYN     3CM CYCLOHEXYL-PROPYL-BETA-D-MALTOSE
HETNAM     3CM 3-CYCLOHEXYLPROPYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GL
HETNAM   2 3CM UCOPYRANOSIDE
FORMUL      3CM    C21 H38 O11

RESIDUE   3CN     13
CONECT      CA     4 CB   HA1  HA2  HA3
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   ND   HC1  HC2
CONECT      ND     3 CC  HND1 HND2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT     HND1    1 ND
CONECT     HND2    1 ND
END   
HET    3CN             13
HETNAM     3CN 3-AMINOPROPANE
FORMUL      3CN    C3 H9 N1

RESIDUE   3CO      1
END   
HET    3CO              1
HETNAM     3CO COBALT (III) ION
FORMUL      3CO    Co1 3+

RESIDUE   3CP     96
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H61  H62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA  HB1  HB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7 HOP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HN2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HN1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      S      2 CP1  CS1
CONECT      CS1    4 S    CS2 HS11 HS12
CONECT      CS2    4 CS1  CS3 HS21 HS22
CONECT      CS3    4 CS2  CS4 HS31 HS32
CONECT      CS4    3 CS3  OS4  OS5
CONECT      OS4    1 CS4
CONECT      OS5    2 CS4 HOS5
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT      HB1    1 CPB
CONECT      HB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT     HOP3    1 OP3
CONECT      HN2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HN1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     HS11    1 CS1
CONECT     HS12    1 CS1
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
xxCONECT     HOS5    1 OS5
END   
HET    3CP             96
HETNAM     3CP 3-CARBOXYPROPYL-COENZYME A
FORMUL      3CP    C25 H42 N7 O18 P3 S1

RESIDUE   3CY     79
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   S1   H71  H72
CONECT      S1     2 C7   C8
CONECT      C8     4 S1   C9   H81  H82
CONECT      C9     3 C8   C10  O1
CONECT      C10    4 C9   N1   C11  H10
CONECT      O1     1 C9
CONECT      N1     3 C10  C13  HN1
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O2   O3
CONECT      O2     1 C12
CONECT      O3     2 C12  HO3
CONECT      C13    3 N1   O4   C14
CONECT      O4     1 C13
CONECT      C21    3 N2   C16  C20
CONECT      N2     3 C21  C14  C25
CONECT      C14    4 C13  N2   C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C21  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C21  C19  C22
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  N3   H24
CONECT      C25    3 N2   C24  O5
CONECT      O5     1 C25
CONECT      N3     3 C24  C26  HN3
CONECT      C26    3 N3   C27  O6
CONECT      C27    4 C26  N4   C28  H27
CONECT      O6     1 C26
CONECT      N4     3 C27  C30  HN4
CONECT      C30    3 N4   C31  O9
CONECT      C31    4 C30 H311 H312 H313
CONECT      O9     1 C30
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  O8   O7
CONECT      O8     2 C29  HO8
CONECT      O7     1 C29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      HN1    1 N1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO3    1 O3
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      HN3    1 N3
CONECT      H27    1 C27
CONECT      HN4    1 N4
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HO8    1 O8
END   
HET    3CY             79
HETNAM     3CY (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-O
HETNAM   2 3CY XO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CAR
HETNAM   3 3CY BONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID
FORMUL      3CY    C31 H34 N4 O9 S1

RESIDUE   3D1     31
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    3D1             31
HETSYN     3D1 2'-DEOXYADENOSINE
HETNAM     3D1 5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN
HETNAM   2 3D1 -3-OL
FORMUL      3D1    C10 H13 N5 O3

RESIDUE   3D3     23
CONECT      N1     2 C3   C5
CONECT      C3     3 N1   N7   C2
CONECT      N7     2 C3   C9
CONECT      C9     3 N7   N8   H9
CONECT      N8     2 C9   C6
CONECT      C6     3 N8   N13  C2
CONECT      N13    3 C6  H131 H132
CONECT      C2     3 C3   C6   N4
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N1   N4   S10
CONECT      S10    2 C5   C14
CONECT      C14    4 S10  C11 H141 H142
CONECT      C11    3 C14  O12  N15
CONECT      O12    1 C11
CONECT      N15    3 C11 H151 H152
CONECT      H9     1 C9
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      H4     1 N4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    3D3             23
HETNAM     3D3 2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE
FORMUL      3D3    C7 H8 N6 O1 S1

RESIDUE   3DA     36
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3' H2'1
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     HO'2    1 O2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT     HOP3    1 O3P
END   
HET    3DA             36
HETNAM     3DA 3'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      3DA    C10 H14 N5 O6 P1

RESIDUE   3DD     30
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N9   C5   C3
CONECT      C1'    4 N9   C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    3 C3'  O4A  O4B
CONECT      O4A    2 C4' HO4A
CONECT      O4B    1 C4'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO4A    1 O4A
END   
HET    3DD             30
HETNAM     3DD (2R,3R)-4-(4-AMINO-1H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-2,3-D
HETNAM   2 3DD IHYDROXYBUTANOIC ACID
FORMUL      3DD    C10 H12 N4 O4

RESIDUE   3DE     35
CONECT      C14    3 O15  C10  O1
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C10    3 C14  C11  C8
CONECT      C11    3 C10  N13  C12
CONECT      N13    3 C11  N1   H13
CONECT      C12    4 C11 H121 H122 H123
CONECT      C8     3 C10  C9   N1
CONECT      C9     4 C8   H91  H92  H93
CONECT      N1     3 N13  C8   C2
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O1     1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H13    1 N13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    3DE             35
HETNAM     3DE 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETH
HETNAM   2 3DE YL ESTER
FORMUL      3DE    C14 H17 N2 O2 1+

RESIDUE   3DG     32
CONECT      N9     3 C1'  C8   C4
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O2'    2 C2'  H1
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H1     1 O2'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    3DG             32
HETSYN     3DG 3-DEOXYGUANOSINE
HETNAM     3DG 9-(3-DEOXY-BETA-D-RIBOFURANOSYL)GUANINE
FORMUL      3DG    C10 H13 N5 O4

RESIDUE   3DP     47
CONECT      CAA    4 CAG HAA1 HAA2 HAA3
CONECT      CAG    4 CAA  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAN HAL1 HAL2
CONECT      CAN    4 CAL  NAQ HAN1 HAN2
CONECT      NAQ    4 CAN  CAB  CAC  CAO
CONECT      CAB    4 NAQ HAB1 HAB2 HAB3
CONECT      CAC    4 NAQ HAC1 HAC2 HAC3
CONECT      CAO    4 NAQ  CAM HAO1 HAO2
CONECT      CAM    4 CAO  CAP HAM1 HAM2
CONECT      CAP    4 CAM  SAR HAP1 HAP2
CONECT      SAR    4 CAP  OAF  OAE  OAD
CONECT      OAF    1 SAR
CONECT      OAE    1 SAR
CONECT      OAD    1 SAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
END   
HET    3DP             47
HETNAM     3DP 3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANESULFONATE
FORMUL      3DP    C13 H29 N1 O3 S1

RESIDUE   3DR     23
CONECT      O5'    2 P    C5'
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3' H4'1
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4' H1'1 H1'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     H4'1    1 C4'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    3DR             23
HETSYN     3DR ABASIC DIDEOXYRIBOSE
HETNAM     3DR 1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
FORMUL      3DR    C5 H11 O6 P1

RESIDUE   3EA     57
CONECT      C13    4 C12 H131 H132 H133
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    3 C11  C5   C9
CONECT      C5     3 C10  O4   C6
CONECT      O4     2 C5   N3
CONECT      N3     2 O4   C2
CONECT      C2     3 N3   C1   C6
CONECT      C1     4 C2   F34  F33  F32
CONECT      F34    1 C1
CONECT      F33    1 C1
CONECT      F32    1 C1
CONECT      C6     3 C5   C2   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   O14
CONECT      O14    2 C9   C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  N27
CONECT      C21    3 C20  C22  C25
CONECT      C25    3 C21  C26  H25
CONECT      C26    3 C25  N27  H26
CONECT      N27    3 C22  C26  C28
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    3 C28  O31  O30
CONECT      O31    2 C29  H31
CONECT      O30    1 C29
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
xxCONECT      H31    1 O31
END   
HET    3EA             57
HETNAM     3EA 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-Y
HETNAM   2 3EA LOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
FORMUL      3EA    C24 H23 F3 N2 O5

RESIDUE   3EP     22
CONECT      P1     3 C1   C3   C5
CONECT      C1     4 P1   C2   H12  H11
CONECT      C2     4 C1   H23  H22  H21
CONECT      C3     4 P1   C4   H32  H31
CONECT      C4     4 C3   H43  H42  H41
CONECT      C5     4 P1   C6   H52  H51
CONECT      C6     4 C5   H63  H62  H61
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H23    1 C2
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H43    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H63    1 C6
CONECT      H62    1 C6
CONECT      H61    1 C6
END   
HET    3EP             22
HETNAM     3EP TRIETHYLPHOSPHANE
FORMUL      3EP    C6 H15 P1

RESIDUE   3FA     14
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C3   C2
CONECT      C3     3 C1   F1   C5
CONECT      F1     1 C3
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C4   H6
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C1   C4   O2
CONECT      O2     2 C2   HO2
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      HO2    1 O2
END   
HET    3FA             14
HETSYN     3FA 3-FLUOROCATECHOL
HETNAM     3FA 3-FLUOROBENZENE-1,2-DIOL
FORMUL      3FA    C6 H5 F1 O2

RESIDUE   3FC     73
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   C31  H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   C10
CONECT      C10    4 O9   C11  C27  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  N13  O16
CONECT      N13    2 C12  N14
CONECT      N14    2 N13  C15
CONECT      C15    3 N14  O16  C17
CONECT      O16    2 C12  C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C20  F24  F25  F26
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      F26    1 C23
CONECT      C27    4 C10  C28  C29  C30
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      C30    4 C27 H301 H302 H303
CONECT      C33    3 O34  N35  C31
CONECT      O34    1 C33
CONECT      N35    3 C33  N36  H35
CONECT      N36    3 N35  C37  C40
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  O39 H381 H382
CONECT      O39    2 C38  C40
CONECT      C40    3 N36  O39  O41
CONECT      O41    1 C40
CONECT      C31    3 C5   C33  O32
CONECT      O32    1 C31
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H35    1 N35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
END   
HET    3FC             73
HETNAM     3FC (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3
HETNAM   2 3FC ,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-
HETNAM   3 3FC OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE
FORMUL      3FC    C26 H32 F3 N5 O7

RESIDUE   3FM     28
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CA
CONECT      CA     3 O3   OCA  NCA
CONECT      OCA    1 CA
CONECT      NCA    3 CA  HNC1 HNC2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   H6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     HNC1    1 NCA
CONECT     HNC2    1 NCA
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H6     1 O6
END   
HET    3FM             28
HETNAM     3FM 3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSIDE
FORMUL      3FM    C7 H13 N1 O7

RESIDUE   3FP     56
CONECT      C1     3 C2   N    N2
CONECT      N1     2 C3   C
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C6   C8   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   F1
CONECT      C4     3 C5   C9   N2
CONECT      C3     3 N1   C2   N3
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C15  N3
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C7   C9   C21
CONECT      C12    3 C11  C13  H12
CONECT      C16    4 O    C17 H161 H162
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C12  C14  O
CONECT      C15    3 C10  C14  H15
CONECT      C      3 N1   N    H
CONECT      N      2 C1   C
CONECT      N2     3 C1   C4   HA
CONECT      F1     1 C5
CONECT      N3     3 C3   C10  H3
CONECT      O      2 C16  C13
CONECT      C21    4 C8   F2   F3   F4
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      F4     1 C21
CONECT      C17    4 C16  C18  O1   H17
CONECT      C18    4 C17  N4  H181 H182
CONECT      C19    4 N4  H191 H192 H193
CONECT      C20    4 N4  H201 H202 H203
CONECT      N4     3 C18  C19  C20
CONECT      O1     2 C17  H1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H      1 C
CONECT      HA     1 N2
CONECT      H3     1 N3
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H1     1 O1
END   
HET    3FP             56
HETSYN     3FP 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHY
HETSYN   2 3FP L)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
HETNAM     3FP (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUORO
HETNAM   2 3FP METHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN
HETNAM   3 3FP -2-OL
FORMUL      3FP    C22 H23 F4 N5 O2

RESIDUE   3FQ     59
CONECT      C1     4 C2   N    N2   O1L
CONECT      N1     3 C3   C    HN1
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C6   C8   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   F1
CONECT      C4     3 C5   C9   N2
CONECT      C3     3 N1   C2   N3
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C15  N3
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C7   C9   C21
CONECT      C12    3 C11  C13  H12
CONECT      C16    4 O    C17 H161 H162
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C12  C14  O
CONECT      C15    3 C10  C14  H15
CONECT      C      3 N1   N    H
CONECT      N      2 C1   C
CONECT      N2     3 C1   C4   HA
CONECT      F1     1 C5
CONECT      N3     3 C3   C10  H3
CONECT      O      2 C16  C13
CONECT      C21    4 C8   F2   F3   F4
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      F4     1 C21
CONECT      C17    4 C16  C18  O1   H17
CONECT      C18    4 C17  N4  H181 H182
CONECT      C19    4 N4  H191 H192 H193
CONECT      C20    4 N4  H201 H202 H203
CONECT      N4     3 C18  C19  C20
CONECT      O1     2 C17  H1
CONECT      O1L    2 C1   H1L
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H      1 C
CONECT      HA     1 N2
CONECT      H3     1 N3
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H1     1 O1
CONECT      H1L    1 O1L
END   
HET    3FQ             59
HETSYN     3FQ 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHY
HETSYN   2 3FQ L)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
HETNAM     3FQ (2S)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUORO
HETNAM   2 3FQ METHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN
HETNAM   3 3FQ -2-OL
FORMUL      3FQ    C22 H25 F4 N5 O3

RESIDUE   3FT     44
CONECT      C1     3 C2   C12  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O4   C9
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   F6   F7   F8
CONECT      F6     1 C5
CONECT      F7     1 C5
CONECT      F8     1 C5
CONECT      C9     3 C3   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C13  C19
CONECT      C12    3 C1   C10  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  F15  C16
CONECT      F15    1 C14
CONECT      C16    3 C14  N17  C18
CONECT      N17    3 C16  C20  H17
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C11  C18  H19
CONECT      C20    3 N17  C21  O22
CONECT      C21    3 C20  C23  C26
CONECT      O22    1 C20
CONECT      C23    3 C21  C24  C27
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C21  C25 H261 H262
CONECT      C27    3 C23  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  H29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
xxCONECT      H29    1 O29
END   
HET    3FT             44
HETNAM     3FT 2-({[3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}
HETNAM   2 3FT CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID
FORMUL      3FT    C20 H15 F4 N1 O4

RESIDUE   3GA     33
CONECT      C2     4 C3   C1   H21  H22
CONECT      C3     4 C2   NE   H31  H32
CONECT      N      3 CA  HN1A  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CZ     3 NE   NH1  NH2
CONECT      NE     3 C3   CZ   CD
CONECT      C1     4 C2   CG   H11  H12
CONECT      CG     4 CB   C1   CD   HG
CONECT      CD     4 NE   CG   HD1  HD2
CONECT      NH1    2 CZ   HN1
CONECT      NH2    3 CZ  HN21 HN22
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HG     1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HN1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
END   
HET    3GA             33
HETNAM     3GA 3-PIPERIDYL-N-GUANIDINO-L-ALANINE
FORMUL      3GA    C9 H18 N4 O2

RESIDUE   3GC     30
CONECT      N1     3 CA1  H11  H22
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  H2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   O3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  HG2
CONECT      O3     2 C2   H3
CONECT      H11    1 N1
CONECT      H22    1 N1
CONECT      HA1    1 CA1
CONECT      H12    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 SG2
CONECT      H3     1 O3
END   
HET    3GC             30
HETNAM     3GC GAMMA-GLUTAMYLCYSTEINE
FORMUL      3GC    C8 H14 N2 O5 S1

RESIDUE   3GP     38
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    3GP             38
HETNAM     3GP GUANOSINE-3'-MONOPHOSPHATE
FORMUL      3GP    C10 H14 N5 O8 P1

RESIDUE   3GR     12
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      O1     2 C1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     3 C2   O3   H3
CONECT      O3     1 C3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
END   
HET    3GR             12
HETSYN     3GR (2R)-2,3-DIHYDROXYPROPANAL
HETNAM     3GR GLYCERALDEHYDE
FORMUL      3GR    C3 H6 O3

RESIDUE   3HA     18
CONECT      O8     2 C7   HO8
CONECT      C7     3 O8   O9   C2
CONECT      O9     1 C7
CONECT      C2     3 C7   C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O11  C3
CONECT      O11    2 C4   H11
CONECT      C3     3 C2   C4   N10
CONECT      N10    3 C3  H101 H102
CONECT      HO8    1 O8
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H11    1 O11
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    3HA             18
HETSYN     3HA 2-AMINO-3-HYDROXYBENZOIC ACID
HETNAM     3HA 3-HYDROXYANTHRANILIC ACID
FORMUL      3HA    C7 H7 N1 O3

RESIDUE   3HB     16
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O3     2 C3   HO3
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO3    1 O3
END   
HET    3HB             16
HETNAM     3HB 3-HYDROXYBENZOIC ACID
FORMUL      3HB    C7 H6 O3

RESIDUE   3HC     96
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4  HC31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HO31    1 O3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
END   
HET    3HC             96
HETSYN     3HC 3-HYDROXYBUTYRYL-COENZYME A
HETNAM     3HC 3-HYDROXYBUTANOYL-COENZYME A
FORMUL      3HC    C25 H42 N7 O18 P3 S1

RESIDUE   3HD     26
CONECT      C1     4 C2   O5   H1   HC1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CH3
CONECT      CH3    4 O3   H31  H32  H33
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HC1    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H31    1 CH3
CONECT      H32    1 CH3
CONECT      H33    1 CH3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    3HD             26
HETNAM     3HD 3-O-METHYL-O-ALPHA-D-MANNOPYRANOSYL
FORMUL      3HD    C7 H14 O5

RESIDUE   3HG     18
CONECT      O2     2 C3   HO2
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O3   C2
CONECT      O3     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O4   O5
CONECT      O4     1 C5
CONECT      O5     2 C5   HO5
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO5    1 O5
END   
HET    3HG             18
HETSYN     3HG 3-HYDROXYGLUTARIC ACID
HETNAM     3HG 3-HYDROXYPENTANEDIOIC ACID
FORMUL      3HG    C5 H8 O5

RESIDUE   3HP     19
CONECT      C8     3 O1   O2   C7
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      C7     4 C8   C1   H71  H72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O3     2 C3   HO3
CONECT      HO2    1 O2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO3    1 O3
END   
HET    3HP             19
HETNAM     3HP 3-HYDROXYPHENYLACETATE
FORMUL      3HP    C8 H8 O3

RESIDUE   3HX     39
CONECT      NO     3 O2   O3   NH1
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   NA   H1   H2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 NO   CZ  HNH1
CONECT      NH2    2 CZ  HNH2
CONECT      NA     3 C    O1'  C1'
CONECT      O1'    2 NA  HO1'
CONECT      NB     3 C2' HNB1 HNB2
CONECT      C1'    4 NA   C2' H1'1 H1'2
CONECT      C2'    4 NB   C1' H2'1 H2'2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HO1'    1 O1'
CONECT     HNB1    1 NB
CONECT     HNB2    1 NB
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    3HX             39
HETNAM     3HX (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}
HETNAM   2 3HX -N'-NITROGUANIDINE
FORMUL      3HX    C8 H21 N7 O3

RESIDUE   3IB     28
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C9   C10
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    4 C3   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O1   O2
CONECT      O1     2 C13  HO1
CONECT      O2     1 C13
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO1    1 O1
END   
HET    3IB             28
HETNAM     3IB 3-INDOLEBUTYRIC ACID
FORMUL      3IB    C12 H13 N1 O2

RESIDUE   3ID     18
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C5   C7   O2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O1     2 C5   H1O
CONECT      O2     2 C6   H2O
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H1O    1 O1
CONECT      H2O    1 O2
END   
HET    3ID             18
HETNAM     3ID 3H-INDOLE-5,6-DIOL
FORMUL      3ID    C8 H7 N1 O2

RESIDUE   3IG     55
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      O3     2 C9   C14
CONECT      C14    4 O3   C15  C21  C20
CONECT      C15    3 C14  N5   O4
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  N6  H171 H172
CONECT      N6     3 C17  C13  HN6
CONECT      C13    3 N6   C19  O1
CONECT      C19    4 C13 H191 H192 H193
CONECT      C21    4 C14 H211 H212 H213
CONECT      C20    4 C14 H201 H202 H203
CONECT      O4     1 C15
CONECT      O1     1 C13
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN6    1 N6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    3IG             55
HETNAM     3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHY
HETNAM   2 3IG L-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAM
HETNAM   3 3IG IDE
FORMUL      3IG    C20 H26 N6 O3

RESIDUE   3IH     97
CONECT      N1     2 C1   O1
CONECT      C1     3 N1   C2   C4
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O1   C35
CONECT      O1     2 N1   C3
CONECT      C4     3 C1   O2   N2
CONECT      O2     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   O3   N3
CONECT      O3     1 C7
CONECT      N3     3 C7   C8   HN3
CONECT      C8     4 N3   C9   C12  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      C12    3 C8   O4   N4
CONECT      O4     1 C12
CONECT      N4     3 C12  C13  HN4
CONECT      C13    4 N4   C14  C18  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C19    4 C20  C25  N5   H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  O6   O7
CONECT      O6     1 C22
CONECT      O7     2 C22  C23
CONECT      C23    4 O7   C24 H231 H232
CONECT      C24    3 C23  C30  C34
CONECT      C25    4 C19  C26 H251 H252
CONECT      C26    4 C25  C27  C29  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  N6  H281 H282
CONECT      N6     3 C28  C29  HN6
CONECT      C29    3 C26  N6   O8
CONECT      O8     1 C29
CONECT      C30    3 C24  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C24  C33  H34
CONECT      C35    4 C3  H351 H352 H353
CONECT      C18    3 C13  O5   N5
CONECT      O5     1 C18
CONECT      N5     3 C19  C18  HN5
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN4    1 N4
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HN6    1 N6
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      HN5    1 N5
END   
HET    3IH             97
HETSYN     3IH (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHY
HETSYN   2 3IH L-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLA
HETSYN   3 3IH MINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-E
HETSYN   4 3IH NOIC ACID BENZYL ESTER
HETNAM     3IH N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-
HETNAM   2 3IH ((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3
HETNAM   3 3IH -YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
FORMUL      3IH    C35 H48 N6 O8

RESIDUE   3IL     26
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C9   C15
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    3 O11  O12  C13
CONECT      O11    2 C10  H11
CONECT      O12    1 C10
CONECT      C13    4 C10  O14  C15  H13
CONECT      O14    2 C13  H14
CONECT      C15    4 C3   C13 H151 H152
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 O11
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    3IL             26
HETSYN     3IL (2S)-2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID
HETNAM     3IL 3-(INDOL-3-YL) LACTATE
FORMUL      3IL    C11 H11 N1 O3

RESIDUE   3IN    106
CONECT      C1     4 C2   N1  H11A  H12
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     3 C2   O1   N2
CONECT      O4     2 C23  HO4
CONECT      O5     1 C31
CONECT      N6     2 C32  C33
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C9   N3   H81  H82
CONECT      C9     4 C8   N1   H91  H92
CONECT      C10    4 C11  N3  H101 H102
CONECT      C11    4 C10  C12  O2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  O3   N4
CONECT      C22    4 C30  N4   C23  H22
CONECT      C24    4 C23  C25 H241 H242
CONECT      C27    4 C26  N8  H271 H272
CONECT      C30    4 C22  C25  C29  H30
CONECT      C31    3 O5   C32  N1
CONECT      C32    3 N6   C31  C36
CONECT      C33    3 N6   C34  CL1
CONECT      C34    3 C33  N7   N5
CONECT      C35    4 N8   C37 H351 H352
CONECT      N1     3 C1   C9   C31
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C7   N2   C5   C6
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      N3     3 C2   C8   C10
CONECT      O2     2 C11  HO2
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  H18
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  HN4
CONECT      C23    4 O4   C22  C24  H23
CONECT      C25    4 C24  C30 H251 H252
CONECT      C29    4 C30 H291 H292 H293
CONECT      N7     2 C34  C36
CONECT      C36    3 C32  N7   H36
CONECT      CL1    1 C33
CONECT      C26    4 C27  N5  H261 H262
CONECT      N8     3 C27  C35  C28
CONECT      C37    4 C35  N5  H371 H372
CONECT      N5     3 C34  C26  C37
CONECT      C28    4 N8  H281 H282 H283
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO2    1 O2
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN4    1 N4
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H36    1 C36
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    3IN            106
HETNAM     3IN N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-T
HETNAM   2 3IN ERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZ
HETNAM   3 3IN INYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-H
HETNAM   4 3IN YDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE
FORMUL      3IN    C37 H55 Cl1 N8 O5

RESIDUE   3IO     24
CONECT      CAO    3 CAG  CAN  CAM
CONECT      CAG    3 CAO  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAN    3 CAO  CAF  NAJ
CONECT      NAJ    3 CAN  CAH HNAJ
CONECT      CAH    3 NAJ  CAM  HAH
CONECT      CAM    3 CAO  CAH  CAI
CONECT      CAI    4 CAM  CAL HAI1 HAI2
CONECT      CAL    3 CAI  OAB  CAK
CONECT      OAB    1 CAL
CONECT      CAK    3 CAL  OAC  OAA
CONECT      OAC    2 CAK HOAC
CONECT      OAA    1 CAK
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT     HNAJ    1 NAJ
CONECT      HAH    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
xxCONECT     HOAC    1 OAC
END   
HET    3IO             24
HETNAM     3IO 3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID
FORMUL      3IO    C11 H9 N1 O3

RESIDUE   3IP     27
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     3 N1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O8
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10 H9C1 H9C2
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    3IP             27
HETNAM     3IP 3-(BENZYLOXY)PYRIDIN-2-AMINE
FORMUL      3IP    C12 H12 N2 O1

RESIDUE   3LG     77
CONECT      C1     4 O1  H11A H12A H13A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C33
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C20    4 C21  N3   C24  H20
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22  HN2
CONECT      C22    4 N2   C23 H221 H222
CONECT      C23    3 C22  N3   O5
CONECT      N3     3 C20  C23  C26
CONECT      O5     1 C23
CONECT      C24    4 C20  O6  H241 H242
CONECT      O6     2 C24  C15
CONECT      C25    3 C26  C30  H25
CONECT      C26    3 N3   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O7
CONECT      C30    3 C25  C29  H30
CONECT      O7     2 C29  C31
CONECT      C31    4 O7   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 O2   C32 H331 H332
CONECT      N1     3 C9   C12  C17
CONECT      C9     3 N1   C10  C13
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N1   C11  H12
CONECT      C13    3 C9   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 O6   C14  C16
CONECT      C16    3 C10  C15  H16
CONECT      C17    4 N1   C18 H171 H172
CONECT      C18    3 C17  O3   O4
CONECT      O3     1 C18
CONECT      O4     2 C18  HO4
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN2    1 N2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO4    1 O4
END   
HET    3LG             77
HETNAM     3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)
HETNAM   2 3LG -6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID
FORMUL      3LG    C32 H35 N3 O7

RESIDUE   3LP     57
CONECT      OAB    2 CAW  HAB
CONECT      CAW    4 OAB  CAO  CAP  HAW
CONECT      CAO    4 CAW  NAQ HAO1 HAO2
CONECT      NAQ    3 CAO  CAX  HAQ
CONECT      CAX    4 NAQ  CAN  CAM  HAX
CONECT      CAN    4 CAX  CAJ HAN1 HAN2
CONECT      CAJ    4 CAN  CAF HAJ1 HAJ2
CONECT      CAF    4 CAJ  CAI HAF1 HAF2
CONECT      CAI    4 CAF  CAM HAI1 HAI2
CONECT      CAM    4 CAX  CAI HAM1 HAM2
CONECT      CAP    4 CAW  NAY HAP1 HAP2
CONECT      NAY    3 CAP  CAV  CAT
CONECT      CAV    3 NAY  CAD  CAU
CONECT      CAD    3 CAV  CAC  HAD
CONECT      CAC    3 CAD  CAR  HAC
CONECT      CAR    3 CAC  CAA  CAE
CONECT      CAA    4 CAR HAA1 HAA2 HAA3
CONECT      CAE    3 CAR  CAU  HAE
CONECT      CAU    3 CAV  CAE  CAS
CONECT      CAS    3 CAU  CAT  CAK
CONECT      CAT    3 NAY  CAS  CAL
CONECT      CAK    4 CAS  CAG HAK1 HAK2
CONECT      CAG    4 CAK  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAL HAH1 HAH2
CONECT      CAL    4 CAT  CAH HAL1 HAL2
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAW    1 CAW
CONECT      HAB    1 OAB
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAQ    1 NAQ
CONECT      HAX    1 CAX
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
END   
HET    3LP             57
HETNAM     3LP 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL
HETNAM   2 3LP -9(2H)-YL)PROPAN-2-OL
FORMUL      3LP    C22 H32 N2 O1

RESIDUE   3MA     19
CONECT      N9     3 C4   C8   HN9
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   CN3  C2
CONECT      CN3    4 N3   H31  H32  H33
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      HN9    1 N9
CONECT      H31    1 CN3
CONECT      H32    1 CN3
CONECT      H33    1 CN3
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
END   
HET    3MA             19
HETNAM     3MA 6-AMINO-3-METHYLPURINE
FORMUL      3MA    C6 H8 N5 1+

RESIDUE   3MB     20
CONECT      C3     3 O3   C2   C4
CONECT      O3     2 C3   C7
CONECT      C7     4 O3   H71  H72  H73
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C    C6
CONECT      C      3 C1   O    N
CONECT      O      1 C
CONECT      N      3 C    HN1  HN2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2     1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    3MB             20
HETNAM     3MB 3-METHOXYBENZAMIDE
FORMUL      3MB    C8 H9 N1 O2

RESIDUE   3MC     17
CONECT      N3     3 CN3  C2   C4
CONECT      CN3    4 N3   H31  H32  H33
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      H31    1 CN3
CONECT      H32    1 CN3
CONECT      H33    1 CN3
CONECT      HN1    1 N1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    3MC             17
HETNAM     3MC 3-METHYLCYTOSINE
FORMUL      3MC    C5 H8 N3 O1 1+

RESIDUE   3MD     19
CONECT      N      3 CA   H    H2
CONECT      CB     4 CG   CA   CB1  HB
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      CA     4 N    CB   C    HA
CONECT      CB1    4 CB  HB11 HB12 HB13
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB     1 CB
CONECT      HD2    1 OD2
CONECT      HA     1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HXT    1 OXT
END   
HET    3MD             19
HETNAM     3MD 2S,3S-3-METHYLASPARTIC ACID
FORMUL      3MD    C5 H9 N1 O4

RESIDUE   3ME     57
CONECT      P      3 OP1  OP2  O5'
CONECT      OP1    2 P    HO1
CONECT      OP2    2 P    HO2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   HC6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  OD' HC'1 HC'2
CONECT      OD'    2 CC'  CE'
CONECT      CE'    4 OD'  CF' HE'1 HE'2
CONECT      CF'    4 CE'  NG' HF'1 HF'2
CONECT      NG'    3 CF'  CI'  CJ'
CONECT      CI'    4 NG' HI'1 HI'2 HI'3
CONECT      CJ'    4 NG' HJ'1 HJ'2 HJ'3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT      HO1    1 OP1
xxCONECT      HO2    1 OP2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HC6    1 C6
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT     HE'1    1 CE'
CONECT     HE'2    1 CE'
CONECT     HF'1    1 CF'
CONECT     HF'2    1 CF'
CONECT     HI'1    1 CI'
CONECT     HI'2    1 CI'
CONECT     HI'3    1 CI'
CONECT     HJ'1    1 CJ'
CONECT     HJ'2    1 CJ'
CONECT     HJ'3    1 CJ'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    3ME             57
HETNAM     3ME PHOSPHORIC ACID MONO-[4-[2-(2-DIMETHYLAMINO-ETHOXY)-ETH
HETNAM   2 3ME OXY]-3-HYDROXY-5- (5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PY
HETNAM   3 3ME RIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
FORMUL      3ME    C16 H28 N3 O9 P1

RESIDUE   3MF     27
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O3   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      O2     1 C2
CONECT      O3     2 C3   C7
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    3MF             27
HETNAM     3MF 3-O-METHYLFRUCTOSE IN LINEAR FORM
FORMUL      3MF    C7 H14 O6

RESIDUE   3MN     60
CONECT      C2     4 N4   C1  H21A  H22
CONECT      N4     3 C2   C29  C21
CONECT      C29    3 N4   N5   H29
CONECT      C21    3 N4   C30  H21
CONECT      C30    3 C21  N5   H30
CONECT      N5     2 C29  C30
CONECT      C1     4 C2   C16  H11 H12A
CONECT      C16    4 C1   N1  H161 H162
CONECT      C18    3 N2   N1   O1
CONECT      N2     3 C18  C14  C11
CONECT      C14    4 N2   C4   C25  C28
CONECT      C4     3 C14  N1   O2
CONECT      N1     3 C16  C18  C4
CONECT      O1     1 C18
CONECT      O2     1 C4
CONECT      C11    4 N2   C19 H111 H112
CONECT      C19    3 C11  C12  C6
CONECT      C12    3 C19  C15  H12
CONECT      C15    3 C12  C23  C7
CONECT      C23    3 C15  C5   H23
CONECT      C5     3 C23  C6   H5
CONECT      C6     3 C19  C5   H6
CONECT      C7     2 C15  N3
CONECT      N3     1 C7
CONECT      C20    3 C13  C26  H20
CONECT      C13    3 C20  C17  H13
CONECT      C17    3 C13  C24  C27
CONECT      C24    3 C17  C25  C10
CONECT      C25    3 C14  C24  C26
CONECT      C26    3 C20  C25  H26
CONECT      C27    3 C17  C8   H27
CONECT      C8     3 C27  C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C24  C9   H10
CONECT      C28    4 C14 H281 H282 H283
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H29    1 C29
CONECT      H21    1 C21
CONECT      H30    1 C30
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H23    1 C23
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H20    1 C20
CONECT      H13    1 C13
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    3MN             60
HETNAM     3MN 3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTH
HETNAM   2 3MN YL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE
FORMUL      3MN    C28 H25 N5 O2

RESIDUE   3MO     14
CONECT      N2     3 C1   C3   C7
CONECT      C4     4 O5   C3   H41  H42
CONECT      O6     1 C1
CONECT      C1     3 N2   O6   O5
CONECT      O5     2 C4   C1
CONECT      C3     4 N2   C4   H31  H32
CONECT      C7     4 N2   H71  H72  H73
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    3MO             14
HETSYN     3MO 3-METHYL-2-OXAZOLIDINONE
HETNAM     3MO 3-METHYL-1,3-OXAZOLIDIN-2-ONE
FORMUL      3MO    C4 H7 N1 O2

RESIDUE   3MP     14
CONECT      CB     4 CG   HB1  HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  NE2  HZ
CONECT      NE2    2 CD2  CZ
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
END   
HET    3MP             14
HETNAM     3MP 3-METHYLPYRIDINE
FORMUL      3MP    C6 H7 N1

RESIDUE   3MT     12
CONECT      C1     4 N7  H11A  H12  H13
CONECT      N7     3 C1   C5   C8
CONECT      C5     3 N7   C11  H5
CONECT      C11    3 C5   S10  H11
CONECT      S10    2 C11  C8
CONECT      C8     3 N7   S10  H8
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H8     1 C8
END   
HET    3MT             12
HETNAM     3MT 3-METHYLTHIAZOLIUM ION
FORMUL      3MT    C4 H6 N1 S1 1+

RESIDUE   3NA     37
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C2   C7   N15
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C3   C5   H6
CONECT      C7     3 C3   C4   C11
CONECT      C11    3 C7   C16  C17
CONECT      C13    3 S14  C17  N36
CONECT      S14    2 C13  C27
CONECT      N15    3 C4   C16  C20
CONECT      C16    3 C11  N15  H16
CONECT      C17    4 C11  C13 H171 H172
CONECT      F19    1 C28
CONECT      C20    4 N15  C32 H201 H202
CONECT      F22    1 C26
CONECT      F23    1 C29
CONECT      C24    3 C26  C27  N36
CONECT      C25    3 C28  C29  H25
CONECT      C26    3 F22  C24  C29
CONECT      C27    3 S14  C24  C28
CONECT      C28    3 F19  C25  C27
CONECT      C29    3 F23  C25  C26
CONECT      C32    3 C20  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32  H34
CONECT      N36    2 C13  C24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 C25
xxCONECT      H34    1 O34
END   
HET    3NA             37
HETSYN     3NA 3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N-AC
HETSYN   2 3NA ETIC ACID
HETNAM     3NA {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-I
HETNAM   2 3NA NDOL-1-YL}ACETIC ACID
FORMUL      3NA    C18 H11 F3 N2 O2 S1

RESIDUE   3NH     89
CONECT      O2     2 C1   HO2
CONECT      C1     4 O2   O1   N1   H1
CONECT      O1     2 C1   C20
CONECT      C20    4 O1   C22  C19  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  C19
CONECT      C19    4 C20  C28  C35  H19
CONECT      C35    4 C19  C17  C30  H35
CONECT      C17    3 C35  O18  C09
CONECT      O18    1 C17
CONECT      C09    4 C17  N29  C10  C08
CONECT      N29    3 C09  C30  H29
CONECT      C30    4 C35  N29 H301 H302
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C08    4 C09  C06 H081 H082
CONECT      C06    4 C08  O07  C05  H06
CONECT      O07    2 C06  H07
CONECT      C05    4 C06  NP4  C36  H05
CONECT      NP4    3 C05  C02  HP4
CONECT      C02    3 NP4  O03  O01
CONECT      O03    1 C02
CONECT      O01    2 C02  C44
CONECT      C44    4 O01  C45  C48  H44
CONECT      C45    4 C44  O46 H451 H452
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48 H471 H472
CONECT      C48    4 C44  C47 H481 H482
CONECT      C36    4 C05  C37 H361 H362
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      N1     3 C1  HN11 HN12
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H19    1 C19
CONECT      H35    1 C35
CONECT      H29    1 N29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H06    1 C06
CONECT      H07    1 O07
CONECT      H05    1 C05
CONECT      HP4    1 NP4
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    3NH             89
HETNAM     3NH (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AM
HETNAM   2 3NH INO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BE
HETNAM   3 3NH NZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARB
HETNAM   4 3NH AMATE
FORMUL      3NH    C36 H43 N3 O7

RESIDUE   3NI      1
END   
HET    3NI              1
HETNAM     3NI NICKEL (III) ION
FORMUL      3NI    Ni1 3+

RESIDUE   3NP     13
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O4     1 N1
CONECT      O3     1 N1
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 O4   O3   C3
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    3NP             13
HETNAM     3NP 3-NITROPROPANOIC ACID
FORMUL      3NP    C3 H5 N1 O4

RESIDUE   3NT     17
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1  H7C1 H7C2 H7C3
CONECT      N3     3 C3   O1N  O2N
CONECT      O1N    1 N3
CONECT      O2N    1 N3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    3NT             17
HETNAM     3NT 3-NITROTOLUENE
FORMUL      3NT    C7 H7 N1 O2

RESIDUE   3OD     64
CONECT      O15    1 C16
CONECT      C16    3 O15  C17  O13
CONECT      C17    4 C16 H171 H172 H173
CONECT      O13    2 C16  C13
CONECT      C13    4 O13  C14  C12  H13
CONECT      C14    4 C13  O10  C15  H14
CONECT      O10    2 C14 HO10
CONECT      C15    4 C14  O14  O12  H15
CONECT      O14    2 C15 HO14
CONECT      O12    2 C15  C12
CONECT      C12    4 C13  O12  C11  H12
CONECT      C11    4 C12  O11 H111 H112
CONECT      O11    2 C11  P2
CONECT      P2     4 O11  O8   O9   O7
CONECT      O8     2 P2   HO8
CONECT      O9     1 P2
CONECT      O7     2 P2   P1
CONECT      P1     4 O7   O2   O1   O3
CONECT      O2     2 P1   HO2
CONECT      O1     1 P1
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H11 H12A
CONECT      C2     4 C1   C3   O4   H2
CONECT      C3     4 C2   O5   C4   H3
CONECT      O5     2 C3   HO5
CONECT      C4     4 C3   O6   C5   H4
CONECT      O6     2 C4   HO6
CONECT      C5     4 C4   O4   N1   H5
CONECT      O4     2 C2   C5
CONECT      N1     3 C5   C10  C6
CONECT      C10    3 N1   C7   N5
CONECT      C7     3 C10  N2   C8
CONECT      N2     2 C7   C6
CONECT      C6     3 N1   N2   H6
CONECT      N5     2 C10  C9
CONECT      C9     3 N5   N4   H9
CONECT      N4     2 C9   C8
CONECT      C8     3 C7   N4   N3
CONECT      N3     3 C8  HN31 HN32
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HO10    1 O10
CONECT      H15    1 C15
CONECT     HO14    1 O14
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT      HO8    1 O8
xxCONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    3OD             64
HETNAM     3OD (2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-AMINO
HETNAM   2 3OD -9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHO
HETNAM   3 3OD XY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METH
HETNAM   4 3OD YL)-4,5-DIHYDROXYTETRAHYDROFURAN-3-YL ACETATE
FORMUL      3OD    C17 H25 N5 O15 P2

RESIDUE   3OF      7
CONECT      FE     2 O1   O2
CONECT      O1     3 FE  HO11 HO12
CONECT      O2     3 FE  HO21 HO22
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
END   
HET    3OF              7
HETNAM     3OF HYDRATED FE (III) ION, 2 WATERS COORDINATED
FORMUL      3OF    Fe1 H4 O2 3+

RESIDUE   3OH     12
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    3OH             12
HETNAM     3OH 3-HYDROXY-PROPANOIC ACID
FORMUL      3OH    C3 H6 O3

RESIDUE   3OL     25
CONECT      C1     3 C2   H11  H12
CONECT      C2     3 C1   C3   H21
CONECT      C3     4 C2   O1   C4   H31
CONECT      O1     2 C3   HO1
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    3OL             25
HETNAM     3OL 1-OCTEN-3-OL
FORMUL      3OL    C8 H16 O1

RESIDUE   3ON     74
CONECT      O1     2 C5   H1
CONECT      C5     4 O1   C4   C6   H5
CONECT      C4     4 C5   C3  H4C1 H4C2
CONECT      C3     3 C4   C11  C2
CONECT      C11    4 C3  H111 H112 H113
CONECT      C6     4 C5   C1  H6C1 H6C2
CONECT      C1     4 C6   C9   C8   C2
CONECT      C9     4 C1  H9C1 H9C2 H9C3
CONECT      C8     4 C1  H8C1 H8C2 H8C3
CONECT      C2     3 C3   C1   C7
CONECT      C7     3 C2   C12  H7
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C26  C25
CONECT      C26    4 C24 H261 H262 H263
CONECT      C25    3 C24  C27  H25
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  O2  H311 H312
CONECT      O2     2 C31  H2
CONECT      H1     1 O1
CONECT      H5     1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H2     1 O2
END   
HET    3ON             74
HETSYN     3ON (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12,
HETSYN   2 3ON 16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL]
HETSYN   3 3ON -3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL
HETNAM     3ON (3R)-3-HYDROXY-8'-APOCAROTENOL
FORMUL      3ON    C30 H42 O2

RESIDUE   3P4     61
CONECT      C1     3 C2   C3   N1
CONECT      C2     3 C1   N2   C4
CONECT      C3     3 C1   N3   C5
CONECT      N1     2 C1   C6
CONECT      N2     3 C2   N3   C7
CONECT      C4     4 C2   C8  H4C1 H4C2
CONECT      N3     3 C3   N2   H3
CONECT      C5     3 C3   N4   O1
CONECT      C6     3 N1   N4   C9
CONECT      C7     4 N2   C10  C11  H7
CONECT      C8     4 C4  H8C1 H8C2 H8C3
CONECT      N4     3 C5   C6   H4
CONECT      O1     1 C5
CONECT      C9     3 C6   C12  C13
CONECT      C10    4 C7   N5  H101 H102
CONECT      C11    4 C7   N5  H111 H112
CONECT      C12    3 C9   N6   O2
CONECT      C13    3 C9   C14  H13
CONECT      N5     3 C10  C11  C15
CONECT      N6     2 C12  C16
CONECT      O2     2 C12  C17
CONECT      C14    3 C13  C16  C20
CONECT      C15    4 N5   C18 H151 H152
CONECT      C16    3 N6   C14  H16
CONECT      C17    4 O2   C19 H171 H172
CONECT      C20    3 C14  O3   C23
CONECT      C18    4 C15 H181 H182 H183
CONECT      C19    4 C17  C21 H191 H192
CONECT      O3     2 C20  HA
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21 H221 H222
CONECT      C23    3 C20 H231 H232
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H3     1 N3
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H4     1 N4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HA     1 O3
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
END   
HET    3P4             61
HETSYN     3P4 5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL-3-
HETSYN   2 3P4 AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) PYRIMIDIN-7
HETSYN   3 3P4 -ONE
HETNAM     3P4 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]
HETNAM   2 3P4 -3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7
HETNAM   3 3P4 H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE
FORMUL      3P4    C23 H29 N6 O3 1+

RESIDUE   3PA     24
CONECT      C1A    4 C2A  C5A  H11  H21
CONECT      C2A    4 C1A  C3A  H12  H22
CONECT      C3A    4 C2A  C4A  C6A  HC3
CONECT      C4A    4 C3A  C5A  H14  H24
CONECT      C5A    4 C1A  C4A  H15  H25
CONECT      C6A    4 C3A  C7A  H16  H26
CONECT      C7A    4 C6A  C8A  H17  H27
CONECT      C8A    3 C7A  O9A  O10
CONECT      O9A    1 C8A
CONECT      O10    2 C8A  H10
CONECT      H11    1 C1A
CONECT      H21    1 C1A
CONECT      H12    1 C2A
CONECT      H22    1 C2A
CONECT      HC3    1 C3A
CONECT      H14    1 C4A
CONECT      H24    1 C4A
CONECT      H15    1 C5A
CONECT      H25    1 C5A
CONECT      H16    1 C6A
CONECT      H26    1 C6A
CONECT      H17    1 C7A
CONECT      H27    1 C7A
xxCONECT      H10    1 O10
END   
HET    3PA             24
HETNAM     3PA 3-CYCLOPENTYL-PROPIONIC ACID
FORMUL      3PA    C8 H14 O2

RESIDUE   3PC     72
CONECT      C15    4 C14 H151 H152 H153
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    3 C11  O7   O6
CONECT      O7     1 C10
CONECT      O6     2 C10  C9
CONECT      C9     4 O6   C8   H91  H92
CONECT      C8     4 C9   O5   C7   H8
CONECT      O5     2 C8   C16
CONECT      C16    3 O5   O8   C17
CONECT      O8     1 C16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   P1   H61  H62
CONECT      P1     4 C6   O2   O3   O1
CONECT      O2     1 P1
CONECT      O3     1 P1
CONECT      O1     2 P1   C5
CONECT      C5     4 O1   C4   H51  H52
CONECT      C4     4 C5   N1   H41  H42
CONECT      N1     4 C4   C1   C2   C3
CONECT      C1     4 N1   H11  H12  H13
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     4 N1   H31  H32  H33
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    3PC             72
HETNAM     3PC (3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE
FORMUL      3PC    C21 H42 N1 O7 P1

RESIDUE   3PD     37
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  P
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      P      4 O3'  O1P  O2P  O1
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O1     1 P
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    3PD             37
HETSYN     3PD 2'-DEOXYGUANOSINE-3'-MONOPHOSPHATE
HETNAM     3PD 2-AMINO-9-(2-DEOXY-3-O-PHOSPHONOPENTOFURANOSYL)-1,9-DIH
HETNAM   2 3PD YDRO-6H-PURIN-6-ONE
FORMUL      3PD    C10 H14 N5 O7 P1

RESIDUE   3PE    133
CONECT      P      4 O11  O12  O13  O14
CONECT      N      4 C12  HN1  HN2  HN3
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    2 P    C11
CONECT      O14    1 P
CONECT      C11    4 O13  C12 H111 H112
CONECT      C12    4 N    C11 H121 H122
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C3A H391 H392
CONECT      C3A    4 C39  C3B H3A1 H3A2
CONECT      C3B    4 C3A  C3C H3B1 H3B2
CONECT      C3C    4 C3B  C3D H3C1 H3C2
CONECT      C3D    4 C3C  C3E H3D1 H3D2
CONECT      C3E    4 C3D  C3F H3E1 H3E2
CONECT      C3F    4 C3E  C3G H3F1 H3F2
CONECT      C3G    4 C3F  C3H H3G1 H3G2
CONECT      C3H    4 C3G  C3I H3H1 H3H2
CONECT      C3I    4 C3H H3I1 H3I2 H3I3
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C2A H291 H292
CONECT      C2A    4 C29  C2B H2A1 H2A2
CONECT      C2B    4 C2A  C2C H2B1 H2B2
CONECT      C2C    4 C2B  C2D H2C1 H2C2
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    4 C2D  C2F H2E1 H2E2
CONECT      C2F    4 C2E  C2G H2F1 H2F2
CONECT      C2G    4 C2F  C2H H2G1 H2G2
CONECT      C2H    4 C2G  C2I H2H1 H2H2
CONECT      C2I    4 C2H H2I1 H2I2 H2I3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H3H1    1 C3H
CONECT     H3H2    1 C3H
CONECT     H3I1    1 C3I
CONECT     H3I2    1 C3I
CONECT     H3I3    1 C3I
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2H1    1 C2H
CONECT     H2H2    1 C2H
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H2I3    1 C2I
END   
HET    3PE            133
HETSYN     3PE 3-SN-PHOSPHATIDYLETHANOLAMINE
HETNAM     3PE 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
FORMUL      3PE    C41 H82 N1 O8 P1

RESIDUE   3PG     18
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   O3   C3   H2
CONECT      O3     2 C2   HO3
CONECT      C3     4 C2   O1P  H31  H32
CONECT      O1P    2 C3   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    3PG             18
HETNAM     3PG 3-PHOSPHOGLYCERIC ACID
FORMUL      3PG    C3 H7 O7 P1

RESIDUE   3PH    124
CONECT      O13    2 P    H13
CONECT      P      4 O13  O14  O12  O11
CONECT      O14    1 P
CONECT      O12    1 P
CONECT      O11    2 P    C1
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   O21  C3   H2
CONECT      O21    2 C2   C21
CONECT      C21    3 O21  O22  C22
CONECT      O22    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C2A H291 H292
CONECT      C2A    4 C29  C2B H2A1 H2A2
CONECT      C2B    4 C2A  C2C H2B1 H2B2
CONECT      C2C    4 C2B  C2D H2C1 H2C2
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    4 C2D  C2F H2E1 H2E2
CONECT      C2F    4 C2E  C2G H2F1 H2F2
CONECT      C2G    4 C2F  C2H H2G1 H2G2
CONECT      C2H    4 C2G  C2I H2H1 H2H2
CONECT      C2I    4 C2H H2I1 H2I2 H2I3
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      C31    3 O31  O32  C32
CONECT      O32    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C3A H391 H392
CONECT      C3A    4 C39  C3B H3A1 H3A2
CONECT      C3B    4 C3A  C3C H3B1 H3B2
CONECT      C3C    4 C3B  C3D H3C1 H3C2
CONECT      C3D    4 C3C  C3E H3D1 H3D2
CONECT      C3E    4 C3D  C3F H3E1 H3E2
CONECT      C3F    4 C3E  C3G H3F1 H3F2
CONECT      C3G    4 C3F  C3H H3G1 H3G2
CONECT      C3H    4 C3G  C3I H3H1 H3H2
CONECT      C3I    4 C3H H3I1 H3I2 H3I3
xxCONECT      H13    1 O13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2H1    1 C2H
CONECT     H2H2    1 C2H
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H2I3    1 C2I
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H3H1    1 C3H
CONECT     H3H2    1 C3H
CONECT     H3I1    1 C3I
CONECT     H3I2    1 C3I
CONECT     H3I3    1 C3I
END   
HET    3PH            124
HETSYN     3PH PHOSPHATIDIC ACID
HETNAM     3PH 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE
FORMUL      3PH    C39 H76 O8 P1 1-

RESIDUE   3PI     74
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   P3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P5
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    2 P1   H11
CONECT      O12    1 P1
CONECT      O13    2 P1   C7
CONECT      P3     4 O3   O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      P5     4 O5   O51  O52  O53
CONECT      O51    1 P5
CONECT      O52    2 P5   H52
CONECT      O53    2 P5   H53
CONECT      C7     4 O13  C8   H71  H72
CONECT      C8     4 C7   C9   O14  H8
CONECT      C9     4 C8   O15  H91  H92
CONECT      C10    4 C11  O15  O16  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C15  O14  O17
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      O14    2 C8   C14
CONECT      O15    2 C9   C10
CONECT      O16    2 C10  H16
CONECT      O17    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
xxCONECT      H11    1 O11
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
xxCONECT      H52    1 O52
xxCONECT      H53    1 O53
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H16    1 O16
END   
HET    3PI             74
HETNAM     3PI (1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)-2,
HETNAM   2 3PI 4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOS
HETNAM   3 3PI PHORYL)OXY]METHYL}ETHYL BUTYRATE
FORMUL      3PI    C17 H35 O19 P3

RESIDUE   3PL     20
CONECT      C      3 O    CA   H
CONECT      O      1 C
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      H      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    3PL             20
HETNAM     3PL 3-PHENYLPROPANAL
FORMUL      3PL    C9 H10 O1

RESIDUE   3PO     18
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA  HO5'
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
xxCONECT     HO5'    1 O5'
END   
HET    3PO             18
HETNAM     3PO TRIPHOSPHATE
FORMUL      3PO    H5 O10 P3

RESIDUE   3PP     16
CONECT      CB     4 CG   P   HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      P      4 CB   O1   O2   O3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      O1     2 P    HO1
CONECT      O2     1 P
CONECT      O3     2 P    HO3
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT      HE2    1 OE2
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
END   
HET    3PP             16
HETSYN     3PP 2-CARBOXYETHYLPHOSPHONIC ACID
HETNAM     3PP 3-PHOSPHONOPROPANOIC ACID
FORMUL      3PP    C3 H7 O5 P1

RESIDUE   3PY     11
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   HO4
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO4    1 O4
END   
HET    3PY             11
HETNAM     3PY 3-HYDROXYPYRUVIC ACID
FORMUL      3PY    C3 H4 O4

RESIDUE   3QC     48
CONECT      C1     3 C2   C14  C6
CONECT      C2     4 C1   N3  H21A H22A
CONECT      C11    3 C12  C6   H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C29
CONECT      C14    3 C1   C13  C33
CONECT      C19    3 C20  C17  H19
CONECT      C20    3 C19  C21  O28
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      O28    2 C20  H28
CONECT      C33    4 C14 H331 H332 H333
CONECT      N3     3 C2   C4   C38
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   C6   C17  H5
CONECT      C6     3 C1   C11  C5
CONECT      C17    3 C19  C5   C23
CONECT      C23    3 C22  C17  H23
CONECT      C29    4 C13 H291 H292 H293
CONECT      C38    3 N3   N39  O48
CONECT      N39    3 C38  C40  C44
CONECT      C40    4 N39 H401 H402 H403
CONECT      C44    4 N39 H441 H442 H443
CONECT      O48    1 C38
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H28    1 O28
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H23    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    3QC             48
HETNAM     3QC (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDR
HETNAM   2 3QC OISOQUINOLINE-2(1H)-CARBOXAMIDE
FORMUL      3QC    C20 H24 N2 O2

RESIDUE   3SA     66
CONECT      C1X    4 C2X  O1X  O5X  H1X
CONECT      C2X    4 C1X  C3X  O2X  H2X
CONECT      C3X    4 C2X  C4X  O3X  H3X
CONECT      C4X    4 C3X  C5X  O4X  H4X
CONECT      C5X    4 C4X  C6X  O5X  H5X
CONECT      C6X    4 C5X  O6X H6X1 H6X2
CONECT      O1X    2 C1X  H6
CONECT      O2X    2 C2X  H5
CONECT      O3X    2 C3X  H4
CONECT      O4X    2 C4X  C1Y
CONECT      O5X    2 C1X  C5X
CONECT      O6X    2 C6X  H6X
CONECT      C1Y    4 O4X  C2Y  O5Y  H1Y
CONECT      C2Y    4 C1Y  C3Y  O2Y  H2Y
CONECT      C3Y    4 C2Y  C4Y  O3Y  H3Y
CONECT      C4Y    4 C3Y  C5Y  N4Y  H1
CONECT      C5Y    4 C4Y  C6Y  O5Y  H5Y
CONECT      C6Y    4 C5Y H6Y1 H6Y2 H6Y3
CONECT      O2Y    2 C2Y  H3
CONECT      O3Y    2 C3Y  H2
CONECT      N4Y    3 C4Y  C1Z  H4Y
CONECT      O5Y    2 C1Y  C5Y
CONECT      C1Z    4 N4Y  C2Z  C6Z  H1Z
CONECT      C2Z    4 C1Z  O2Z  C3Z  H2Z
CONECT      O2Z    2 C2Z  H7
CONECT      C3Z    4 C2Z  O3Z  C4Z  H3Z
CONECT      O3Z    2 C3Z  H8
CONECT      C4Z    4 C3Z  O4Z  C5Z  H4Z
CONECT      O4Z    2 C4Z  H9
CONECT      C5Z    3 C4Z  C6Z  C7Z
CONECT      C6Z    3 C1Z  C5Z  H6Z
CONECT      C7Z    4 C5Z  O7Z H7Z1 H7Z2
CONECT      O7Z    2 C7Z  H7Z
CONECT      H1X    1 C1X
CONECT      H2X    1 C2X
CONECT      H3X    1 C3X
CONECT      H4X    1 C4X
CONECT      H5X    1 C5X
CONECT     H6X1    1 C6X
CONECT     H6X2    1 C6X
CONECT      H6     1 O1X
CONECT      H5     1 O2X
CONECT      H4     1 O3X
CONECT      H6X    1 O6X
CONECT      H1Y    1 C1Y
CONECT      H2Y    1 C2Y
CONECT      H3Y    1 C3Y
CONECT      H1     1 C4Y
CONECT      H5Y    1 C5Y
CONECT     H6Y1    1 C6Y
CONECT     H6Y2    1 C6Y
CONECT     H6Y3    1 C6Y
CONECT      H3     1 O2Y
CONECT      H2     1 O3Y
CONECT      H4Y    1 N4Y
CONECT      H1Z    1 C1Z
CONECT      H2Z    1 C2Z
CONECT      H7     1 O2Z
CONECT      H3Z    1 C3Z
CONECT      H8     1 O3Z
CONECT      H4Z    1 C4Z
CONECT      H9     1 O4Z
CONECT      H6Z    1 C6Z
CONECT     H7Z1    1 C7Z
CONECT     H7Z2    1 C7Z
CONECT      H7Z    1 O7Z
END   
HET    3SA             66
HETSYN     3SA 4-O-(4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)
HETSYN   2 3SA CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL)-AL
HETSYN   3 3SA PHA-D-ERYTHRO-HEXOPYRANOSE
HETNAM     3SA ACARBOSE DERIVED TRISACCHARIDE
FORMUL      3SA    C19 H33 N1 O13

RESIDUE   3SL     16
CONECT      O11    2 C1   H11
CONECT      C1     3 O11  O12  C2
CONECT      O12    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   S    H31  H32
CONECT      S      4 C3   O3S  O1S  O2S
CONECT      O3S    1 S
CONECT      O1S    1 S
CONECT      O2S    2 S    H2S
CONECT      H11    1 O11
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2S    1 O2S
END   
HET    3SL             16
HETSYN     3SL (R)-2-HYDROXY-3-SULFOPROPANOIC ACID
HETNAM     3SL (2R)-3-SULFOLACTIC ACID
FORMUL      3SL    C3 H6 O6 S1

RESIDUE   3SP     65
CONECT      C1     3 C2   S5   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   S5   C9
CONECT      S5     2 C1   C4
CONECT      C6     3 C1   N7   N8
CONECT      N7     2 C6   HN7
CONECT      N8     3 C6  HN81 HN82
CONECT      C9     4 C4   N10  H91  H92
CONECT      N10    3 C9   C11 HN10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14  N17  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    3 C13  C16  C18
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  N21  C24  H20
CONECT      N21    3 C20  C22 HN21
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    3 C22  O31  O32
CONECT      C24    4 C20  C25 H241 H242
CONECT      C25    4 C24  C26  C30  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29 H301 H302
CONECT      O31    2 C23 HO31
CONECT      O32    1 C23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN7    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
xxCONECT     HO31    1 O31
END   
HET    3SP             65
HETNAM     3SP N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMIN
HETNAM   2 3SP O(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE
FORMUL      3SP    C22 H33 N5 O4 S1

RESIDUE   3TC     26
CONECT      O1     1 C1
CONECT      C1     3 O1   N2   N1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N3   C5
CONECT      N3     3 C3  HN31 HN32
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   N1   H7
CONECT      N1     3 C1   C7   C4
CONECT      C4     4 N1   C6   O2   H4
CONECT      C6     4 C4   S1   H61  H62
CONECT      O2     2 C4   C2
CONECT      C2     4 O2   S1   C8   H2
CONECT      S1     2 C6   C2
CONECT      C8     4 C2   O3   H81  H82
CONECT      O3     2 C8   HO3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO3    1 O3
END   
HET    3TC             26
HETSYN     3TC (-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; LAMIVUDINE; EPIVIR
HETNAM     3TC 4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-Y
HETNAM   2 3TC L]PYRIMIDIN-2(1H)-ONE
FORMUL      3TC    C8 H11 N3 O3 S1

RESIDUE   3TH     35
CONECT      CL     1 C2
CONECT      C2     3 CL   C3   S10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C11
CONECT      N7     3 C6   C9   HN7
CONECT      C9     3 C4   N7   S10
CONECT      S10    2 C2   C9
CONECT      C11    3 C6   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14 HN13
CONECT      C14    4 N13  C15  C23  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  N22
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 C14  N22  O24
CONECT      O24    1 C23
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN22    1 N22
END   
HET    3TH             35
HETNAM     3TH 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]
HETNAM   2 3TH -6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
FORMUL      3TH    C16 H12 Cl1 N3 O2 S1

RESIDUE   3TL    130
CONECT      N1     3 C1   C11  HN1
CONECT      C1     4 N1   C2   C3   H1
CONECT      N2     3 C10  C19  HN2
CONECT      C2     4 C1   O1   C52  H2
CONECT      C3     4 C1   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      O1     2 C2   HO1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      O2     1 C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 N2   C11  C12  H10
CONECT      C11    3 N1   O2   C10
CONECT      C12    4 C10  CG2  CG1  H12
CONECT      C13    3 C14  C    H13
CONECT      C14    3 C13  C15  H14
CONECT      N4     3 C18  C31  HN4
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C    H17
CONECT      O4     1 C19
CONECT      C18    4 N4   C19  C20  H18
CONECT      C19    3 N2   O4   C18
CONECT      C20    4 C18 H201 H202 H203
CONECT      O58    1 C81
CONECT      C81    3 O58  O59  N54
CONECT      O59    2 C81  CA5
CONECT      CA5    4 O59  C50 HA51 HA52
CONECT      C50    3 CA5  C63  C67
CONECT      C63    3 C50  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C50  C66  H67
CONECT      N54    3 C81  C68 HN54
CONECT      C68    4 N54  C70  C69  H68
CONECT      C70    4 C68 H701 H702 H703
CONECT      C69    3 C68  O54  N52
CONECT      O54    1 C69
CONECT      N52    3 C69  C60 HN52
CONECT      C60    4 N52  C62  C61  H60
CONECT      C62    4 C60  CG6  CG5  H62
CONECT      CG6    4 C62 HG61 HG62 HG63
CONECT      CG5    4 C62 HG51 HG52 HG53
CONECT      C61    3 C60  O52  N51
CONECT      O52    1 C61
CONECT      N51    3 C61  C51 HN51
CONECT      C51    4 N51  C53  C52  H51
CONECT      C53    4 C51  C54 H531 H532
CONECT      C54    3 C53  C55  C59
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C54  C58  H59
CONECT      C52    4 C2   C51  O51  H52
CONECT      O51    2 C52 HO51
CONECT      CG2    4 C12 HG21 HG22 HG23
CONECT      CG1    4 C12 HG11 HG12 HG13
CONECT      C31    3 N4   O8   O9
CONECT      O8     1 C31
CONECT      O9     2 C31  CA
CONECT      CA     4 O9   C    HA1  HA2
CONECT      C      3 C13  C17  CA
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN4    1 N4
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT     HN54    1 N54
CONECT      H68    1 C68
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT     H703    1 C70
CONECT     HN52    1 N52
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT     HG61    1 CG6
CONECT     HG62    1 CG6
CONECT     HG63    1 CG6
CONECT     HG51    1 CG5
CONECT     HG52    1 CG5
CONECT     HG53    1 CG5
CONECT     HN51    1 N51
CONECT      H51    1 C51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H52    1 C52
CONECT     HO51    1 O51
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HA1    1 CA
CONECT      HA2    1 CA
END   
HET    3TL            130
HETNAM     3TL BENZYL (2S,5S,8S,9R,10R,11S,14S,17S)-8,11-DIBENZYL-9,10
HETNAM   2 3TL -DIHYDROXY-5,14-DIISOPROPYL-3,6,13,16-TETRAOXO-4,7,12,1
HETNAM   3 3TL 5-TETRAAZAOCTADECANE-2,17-DIYLDICARBAMATE
FORMUL      3TL    C50 H64 N6 O10

RESIDUE   3TP     48
CONECT      C2     4 C3   C1   N6   H2
CONECT      C3     3 C2   O5   N4
CONECT      O5     1 C3
CONECT      C10    4 C11  N4   H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  N4   H13 H13A
CONECT      C20    3 C1   N21  O24
CONECT      C22    3 C25  N21  N23
CONECT      C25    3 C22  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C29    3 C30  C28  H29
CONECT      C30    3 C25  C29  H30
CONECT      C1     4 C2   C20  C44  H1
CONECT      N4     3 C3   C10  C13
CONECT      N6     3 C2  HN61 HN62
CONECT      N21    2 C20  C22
CONECT      N23    2 C22  O24
CONECT      O24    2 C20  N23
CONECT      C28    3 C27  C29  S34
CONECT      S34    4 C28  O35  O36  C37
CONECT      O35    1 S34
CONECT      O36    1 S34
CONECT      C37    4 S34 H371 H372 H373
CONECT      C44    4 C1  H441 H442 H443
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H1     1 C1
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H10A    1 C10
CONECT     H11A    1 C11
CONECT     H12A    1 C12
CONECT     H13A    1 C13
END   
HET    3TP             48
HETNAM     3TP (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL
HETNAM   2 3TP -5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE
FORMUL      3TP    C17 H22 N4 O4 S1

RESIDUE   3TR     10
CONECT      N1     3 N2   C5   HN1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   N3A
CONECT      N4     2 C3   C5
CONECT      C5     3 N1   N4   H5
CONECT      N3A    3 C3  H3A1 H3A2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT     H3A1    1 N3A
CONECT     H3A2    1 N3A
END   
HET    3TR             10
HETNAM     3TR 3-AMINO-1,2,4-TRIAZOLE
FORMUL      3TR    C2 H4 N4

RESIDUE   3TY     40
CONECT      N      3 CA   HN1  H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   C1   HB2  HB1
CONECT      C1     3 CB   C2   C6
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HD
CONECT      C5     3 C4   N5   C6
CONECT      N5     2 C5   NB1
CONECT      NB1    3 N5   CT3  HNB
CONECT      CT3    4 NB1  CT4 HT31 HT32
CONECT      CT4    3 CT3  CT5  CT9
CONECT      CT5    3 CT4  CT6  HB8
CONECT      CT6    3 CT5  CT7  HB7
CONECT      CT7    3 CT6  CT8  HB6
CONECT      CT8    3 CT7  CT9  HB5
CONECT      CT9    3 CT4  CT8  HB4
CONECT      C6     3 C1   C5   H6
CONECT      HN1    1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      H3     1 C3
CONECT      HD     1 O4
CONECT      HNB    1 NB1
CONECT     HT31    1 CT3
CONECT     HT32    1 CT3
CONECT      HB8    1 CT5
CONECT      HB7    1 CT6
CONECT      HB6    1 CT7
CONECT      HB5    1 CT8
CONECT      HB4    1 CT9
CONECT      H6     1 C6
END   
HET    3TY             40
HETNAM     3TY 3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA-1,
HETNAM   2 3TY 4-DIEN-1-YL]-L-ALANINE
FORMUL      3TY    C16 H17 N3 O4

RESIDUE   3UN     65
CONECT      N      3 C1   S12  HN
CONECT      O48    1 C36
CONECT      C36    3 O48  O49  C11
CONECT      O49    2 C36  C51
CONECT      C51    4 O49  C54 H511 H512
CONECT      C54    4 C51 H541 H542 H543
CONECT      C11    4 C36  C15  C14  C35
CONECT      C15    4 C11  C44 H151 H152
CONECT      C44    4 C15  N39 H441 H442
CONECT      N39    3 C44  C37  H39
CONECT      C37    3 N39  O38  O19
CONECT      O38    1 C37
CONECT      O19    2 C37  C20
CONECT      C20    4 O19  C23  C22  C21
CONECT      C23    4 C20 H231 H232 H233
CONECT      C22    4 C20 H221 H222 H223
CONECT      C21    4 C20 H211 H212 H213
CONECT      C14    3 C11  O47  O46
CONECT      O47    2 C14  C50
CONECT      C50    4 O47  C60 H501 H502
CONECT      C60    4 C50 H601 H602 H603
CONECT      O46    1 C14
CONECT      C35    4 C11  C2  H351 H352
CONECT      C2     3 C35  C5   C6
CONECT      C5     3 C2   C4   H5
CONECT      C4     3 C5   C1   H4
CONECT      C6     3 C2   C3   H6
CONECT      C3     3 C6   C1   H3
CONECT      C1     3 N    C4   C3
CONECT      S12    4 N    O17  O18  O34
CONECT      O17    1 S12
CONECT      O18    1 S12
CONECT      O34    2 S12  H34
CONECT      HN     1 N
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H39    1 N39
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H34    1 O34
END   
HET    3UN             65
HETNAM     3UN (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBON
HETNAM   2 3UN YL)BUTYL}PHENYL)SULFAMIC ACID
FORMUL      3UN    C21 H32 N2 O9 S1

RESIDUE   3YP     26
CONECT      CAF    4 CAC  CAK HAF1 HAF2
CONECT      CAC    4 CAF  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAG HAD1 HAD2
CONECT      CAG    4 CAD  CAK HAG1 HAG2
CONECT      CAK    4 CAF  CAG  CAH  HAK
CONECT      CAH    4 CAK  CAE HAH1 HAH2
CONECT      CAE    4 CAH  CAJ HAE1 HAE2
CONECT      CAJ    3 CAE  OAA  NAI
CONECT      OAA    1 CAJ
CONECT      NAI    3 CAJ  OAB  HAI
CONECT      OAB    2 NAI  HAB
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAK    1 CAK
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAI    1 NAI
CONECT      HAB    1 OAB
END   
HET    3YP             26
HETNAM     3YP 3-CYCLOPENTYL-N-HYDROXYPROPANAMIDE
FORMUL      3YP    C8 H15 N1 O2

RESIDUE   406     73
CONECT      C1     3 C2   C6   C41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   F8   F9   F10
CONECT      F8     1 C7
CONECT      F9     1 C7
CONECT      F10    1 C7
CONECT      C11    4 C4   N12 H111 H112
CONECT      N12    3 C11  C13  C16
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  N17  H15
CONECT      C16    4 N12  C15 H161 H162
CONECT      N17    3 C15  C18  C19
CONECT      C18    4 N17 H181 H182 H183
CONECT      C19    4 N17 H191 H192 H193
CONECT      N20    2 C21  C25
CONECT      C21    3 N20  N22  H21
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    3 N20  C24  H25
CONECT      C26    3 C24  N27  C31
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  N29  N32
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      N32    3 C28  C38  H32
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  N40
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  C39
CONECT      C38    3 N32  C33  C37
CONECT      C39    4 C37 H391 H392 H393
CONECT      N40    3 C34  C41  H40
CONECT      C41    3 C1   N40  O42
CONECT      O42    1 C41
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H33    1 C33
CONECT      H32    1 N32
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H25    1 C25
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H40    1 N40
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H6     1 C6
END   
HET    406             73
HETSYN     406 INNO-406
HETNAM     406 N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(
HETNAM   2 406 3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUO
HETNAM   3 406 ROMETHYL)BENZAMIDE
FORMUL      406    C30 H31 F3 N8 O1

RESIDUE   412     37
CONECT      C01    3 C02  C06  C07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  B
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    4 C01  C08 H071 H072
CONECT      C08    4 C07  N16 H081 H082
CONECT      B      3 C04  O10  O13
CONECT      O10    2 B    C11
CONECT      C11    4 O10  C12  C14  H11
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 B    C12
CONECT      C14    4 C11  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      N16    3 C08  C17  H16
CONECT      C17    3 N16  N18  N19
CONECT      N18    2 C17  H18
CONECT      N19    3 C17 H191 H192
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT      H16    1 N16
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    412             37
HETNAM     412 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHE
HETNAM   2 412 NETHYL)GUANIDINE
FORMUL      412    C12 H18 B1 N3 O3

RESIDUE   413     70
CONECT      O31    1 C31
CONECT      C31    3 O31  N4   C8
CONECT      N4     3 C31  C23  H4
CONECT      C23    4 N4   C24  C30  H23
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    3 C23  O30  O40
CONECT      O30    1 C30
CONECT      O40    2 C30  H40
CONECT      C8     4 C31  N3   C9   H8
CONECT      N3     3 C8   C5   H3
CONECT      C5     3 N3   C4   C6
CONECT      C4     3 C5   C3   HA
CONECT      C3     3 C4   C2   HB
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C3   C7   C1
CONECT      C1     3 C2   N2   N1
CONECT      N2     2 C1   HN2
CONECT      N1     3 C1  H1N1 H1N2
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  O3   C12
CONECT      O3     2 C13  C15
CONECT      C15    4 O3  H151 H152 H153
CONECT      C12    3 C13  C11  O4
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      O4     2 C12  C16
CONECT      C16    4 O4   C17 H161 H162
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      H4     1 N4
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
xxCONECT      H40    1 O40
CONECT      H8     1 C8
CONECT      H3     1 N3
CONECT      HA     1 C4
CONECT      HB     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    413             70
HETNAM     413 (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIM
HETNAM   2 413 IDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID
FORMUL      413    C31 H30 N4 O5

RESIDUE   417     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F37
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F36
CONECT      C6     3 C1   C5   F43
CONECT      C9     4 C3   C10  C14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  N21  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C9   C13  N38  H14
CONECT      N21    3 C12  C22  C26
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25  C33
CONECT      C25    3 N24  C26  N35
CONECT      C26    4 N21  C25 H261 H262
CONECT      C33    3 N24  N34  C39
CONECT      N34    2 C33  N35
CONECT      N35    2 C25  N34
CONECT      F36    1 C5
CONECT      F37    1 C2
CONECT      N38    3 C14 H381 H382
CONECT      C39    4 C33  F40  F41  F42
CONECT      F40    1 C39
CONECT      F41    1 C39
CONECT      F42    1 C39
CONECT      F43    1 C6
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H381    1 N38
CONECT     H382    1 N38
END   
HET    417             48
HETNAM     417 (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRI
HETNAM   2 417 AZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)
HETNAM   3 417 CYCLOHEXANAMINE
FORMUL      417    C18 H19 F6 N5

RESIDUE   418     84
CONECT      O6     2 C24  HO6
CONECT      C24    3 O6   O7   C8
CONECT      O7     1 C24
CONECT      C8     3 C24  O5   N4
CONECT      O5     1 C8
CONECT      N4     3 C8   C2   C26
CONECT      C2     3 N4   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C7     4 C5   C9   H71  H72
CONECT      C9     4 C7   N1   C11  H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O4   O23
CONECT      O4     1 C10
CONECT      O23    2 C10  C40
CONECT      C40    4 O23  C41 H401 H402
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41 H421 H422
CONECT      C11    3 C9   O8   N2
CONECT      O8     1 C11
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C15    4 C13  C14 H151 H152
CONECT      C14    4 C15  O1  H141 H142
CONECT      O1     2 C14  C32
CONECT      C32    3 O1   C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  O13  C37
CONECT      O13    2 C36  H13
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O12
CONECT      O11    1 C38
CONECT      O12    2 C38  C39
CONECT      C39    4 O12 H391 H392 H393
CONECT      C26    3 N4   C27  C25
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C25  H30
CONECT      C25    3 C26  C30  C31
CONECT      C31    3 C25  O9   O10
CONECT      O9     1 C31
CONECT      O10    2 C31  H10
CONECT      HO6    1 O6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H13    1 O13
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
xxCONECT      H10    1 O10
END   
HET    418             84
HETSYN     418 COMPOUND 6; N-(ALLYLOXYCARBONYL)-4-[N-(CARBOXY-FORMYL)-
HETSYN   2 418 2-(BENZOIC ACID)-AMINO]-L-PHENYLALANINYL-AMINO-BUTYLOXY
HETSYN   3 418 -(6-HYDROXY-BENZOIC ACID METHYL ESTER)
HETNAM     418 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHEN
HETNAM   2 418 YL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYD
HETNAM   3 418 ROXY-BENZOIC ACID METHYL ESTER
FORMUL      418    C34 H35 N3 O12

RESIDUE   421     47
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N14
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C25
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 C4   N12  N13
CONECT      N12    3 C11 H121 H122
CONECT      N13    2 C11  H13
CONECT      N14    3 C7   C15  H14
CONECT      C15    3 N14  C16  O17
CONECT      C16    3 C15  C18  C22
CONECT      O17    1 C15
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O24
CONECT      C22    3 C16  C21  C23
CONECT      C23    4 C22 H231 H232 H233
CONECT      O24    2 C21  H24
CONECT      C25    3 C9   O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 N13
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 O24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    421             47
HETSYN     421 METHYL 6-[AMINO(IMINO)METHYL]-4-[(3-HYDROXY-2-METHYLBEN
HETSYN   2 421 ZOYL)AMINO]-2-NAPHTHOATE
HETNAM     421 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAP
HETNAM   2 421 HTHALENE-2-CARBOXYLIC ACID METHYL ESTER
FORMUL      421    C21 H19 N3 O4

RESIDUE   422     53
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C11  N13  C14
CONECT      N13    3 C4   C12 HN13
CONECT      C14    3 C12  C15  N18
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  N17  C22
CONECT      N17    3 C16  N18 HN17
CONECT      N18    2 C14  N17
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C16  C21  H22
CONECT      C23    2 C21  N1
CONECT      C7     4 C1   N2   H71  H72
CONECT      N2     3 C7   C8   C9
CONECT      C8     4 N2   C13  H81  H82
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C9   C17 H101 H102
CONECT      C13    4 C8   C17 H131 H132
CONECT      C17    4 C10  C13  C18  H17
CONECT      C18    4 C17  N3  H181 H182
CONECT      N3     3 C18 HN31 HN32
CONECT      N1     1 C23
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    422             53
HETNAM     422 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2
HETNAM   2 422 -YL)-1H-INDAZOLE-6-CARBONITRILE
FORMUL      422    C23 H24 N6

RESIDUE   426     51
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C4
CONECT      N19    3 C17 H191 H192
CONECT      C4     3 C17  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C10  C1
CONECT      C10    3 C6   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  C1   H13
CONECT      C1     3 C6   C13  C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C20    3 C12  O23  N21
CONECT      O23    1 C20
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C28  C24
CONECT      C28    3 C22  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  O33  C24
CONECT      O33    2 C25  C34
CONECT      C34    4 O33  C38  C35  H34
CONECT      C38    4 C34  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C34  C36 H351 H352
CONECT      C24    3 C22  C25  H24
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H21    1 N21
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H34    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H24    1 C24
END   
HET    426             51
HETSYN     426 6-[N-(3-CYCLOPENTYLOXYPHENYL)CARBAMYL]-2-NAPHTHALENECAR
HETSYN   2 426 BOXAMIDINE
HETNAM     426 6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL]
HETNAM   2 426 -2-NAPHTHAMIDE
FORMUL      426    C23 H23 N3 O2

RESIDUE   427     31
CONECT      C01    3 C02  C06  N07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  B
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      N07    3 C01  C08  H07
CONECT      C08    3 N07  N16  N17
CONECT      B      3 C04  O10  O13
CONECT      O10    2 B    C11
CONECT      C11    4 O10  C12  C14  H11
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 B    C12
CONECT      C14    4 C11  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      N16    2 C08  H16
CONECT      N17    3 C08 H171 H172
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 N07
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT      H16    1 N16
CONECT     H171    1 N17
CONECT     H172    1 N17
END   
HET    427             31
HETNAM     427 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHE
HETNAM   2 427 NYL)GUANIDINE
FORMUL      427    C10 H14 B1 N3 O3

RESIDUE   429     67
CONECT      C1     3 C2   C6   O2
CONECT      C2     3 C1   C3   O5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      O5     2 C2   C8
CONECT      C9     4 N1   C11  C7   H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O4   C23
CONECT      C11    3 C9   N2   O8
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C14    4 C15  O1  H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      O1     2 C14  C32
CONECT      O4     1 C10
CONECT      C23    4 C10 H231 H232 H233
CONECT      C8     4 O5   C24  H81  H82
CONECT      O8     1 C11
CONECT      C7     4 C5   C9   H71  H72
CONECT      C24    3 C8   O6   O7
CONECT      O6     2 C24  HO6
CONECT      O7     1 C24
CONECT      C32    3 O1   C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O13
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O12
CONECT      O11    1 C38
CONECT      O12    2 C38  C39
CONECT      C39    4 O12 H391 H392 H393
CONECT      O13    2 C36  H13
CONECT      O2     2 C1   HO2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO6    1 O6
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H13    1 O13
CONECT      HO2    1 O2
END   
HET    429             67
HETSYN     429 COMPOUND 20
HETNAM     429 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENY
HETNAM   2 429 L)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHY
HETNAM   3 429 L ESTER
FORMUL      429    C25 H30 N2 O10

RESIDUE   42B     17
CONECT      N1     3 C6  H1N1 H1N2
CONECT      C3     3 O3   C4   O31
CONECT      O3     1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 N1   C5  H6C1 H6C2
CONECT      O31    2 C3   HO'
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HO'    1 O31
END   
HET    42B             17
HETNAM     42B 4-AMINO-2-HYDROXYBUTANOIC ACID
FORMUL      42B    C4 H9 N1 O3

RESIDUE   433     66
CONECT      C1A    3 O1C  O1B  C1D
CONECT      O1C    1 C1A
CONECT      O1B    2 C1A HOB1
CONECT      C1D    4 C1A  C1X  C1Y  O1E
CONECT      C1X    4 C1D H1X1 H1X2 H1X3
CONECT      C1Y    4 C1D H1Y1 H1Y2 H1Y3
CONECT      O1E    2 C1D  C1F
CONECT      C1F    3 O1E  C1G  C1H
CONECT      C1G    3 C1F  C1I H1G1
CONECT      C1I    3 C1G  C1K H1I1
CONECT      C1K    3 C1I  C1J  C1L
CONECT      C1J    3 C1K  C1H H1J1
CONECT      C1H    3 C1F  C1J H1H1
CONECT      C1L    4 C1K  C1M H1L1 H1L2
CONECT      C1M    4 C1L  C1N H1M1 H1M2
CONECT      C1N    4 C1M  N2B H1N1 H1N2
CONECT      N2B    3 C1N  C2C  C2A
CONECT      C2C    4 N2B  C2D H2C1 H2C2
CONECT      C2A    3 N2B  O2A  N3A
CONECT      O2A    1 C2A
CONECT      N3A    3 C2A  C3B HN31
CONECT      C3B    3 N3A  C3C  C3D
CONECT      C3C    3 C3B  C3E H3C1
CONECT      C3E    3 C3C  C3G H3E1
CONECT      C3G    3 C3E  C3F H3G1
CONECT      C3F    3 C3G CL3F  C3D
CONECT     CL3F    1 C3F
CONECT      C3D    3 C3B  C3F CL3D
CONECT     CL3D    1 C3D
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    3 C2D  C2F  C2G
CONECT      C2F    3 C2E CL2F  C2H
CONECT     CL2F    1 C2F
CONECT      C2H    3 C2F  C2J H2H1
CONECT      C2J    3 C2H  C2I H2J1
CONECT      C2I    3 C2J  C2G H2I1
CONECT      C2G    3 C2E  C2I  F2G
CONECT      F2G    1 C2G
CONECT     HOB1    1 O1B
CONECT     H1X1    1 C1X
CONECT     H1X2    1 C1X
CONECT     H1X3    1 C1X
CONECT     H1Y1    1 C1Y
CONECT     H1Y2    1 C1Y
CONECT     H1Y3    1 C1Y
CONECT     H1G1    1 C1G
CONECT     H1I1    1 C1I
CONECT     H1J1    1 C1J
CONECT     H1H1    1 C1H
CONECT     H1L1    1 C1L
CONECT     H1L2    1 C1L
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1N1    1 C1N
CONECT     H1N2    1 C1N
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     HN31    1 N3A
CONECT     H3C1    1 C3C
CONECT     H3E1    1 C3E
CONECT     H3G1    1 C3G
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2H1    1 C2H
CONECT     H2J1    1 C2J
CONECT     H2I1    1 C2I
END   
HET    433             66
HETSYN     433 GW2433
HETNAM     433 2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,3-
HETNAM   2 433 DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL-PROP
HETNAM   3 433 IONIC ACID
FORMUL      433    C28 H28 Cl3 F1 N2 O4

RESIDUE   434     60
CONECT      C1     4 C2   O4   C8   H1
CONECT      C2     3 C1   C49  C57
CONECT      O4     2 C1   C5
CONECT      C5     4 O4   C6   C10  C13
CONECT      C6     4 C5   C8   C24  H6
CONECT      C8     4 C1   C6   C28  H8
CONECT      C10    3 C5   C11  O12
CONECT      C11    3 C10  C15  C23
CONECT      O12    1 C10
CONECT      C13    3 C5   O14  C23
CONECT      O14    1 C13
CONECT      C15    3 C11  C17  H15
CONECT      C17    3 C15  C19  C3
CONECT      C19    3 C17  C21  H19
CONECT      C21    3 C19  C23  H21
CONECT      C23    3 C11  C13  C21
CONECT      C24    3 C6   O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24  H26
CONECT      C28    3 C8   O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  C31  H30
CONECT      C31    3 N30  C33  C41
CONECT      C33    3 C31  C35  H33
CONECT      C35    3 C33  C37  H35
CONECT      C37    3 C35  C38  C39
CONECT      C38    3 C37  N43  C47
CONECT      C39    3 C37  C41  H39
CONECT      C41    3 C31  C39  H41
CONECT      N43    2 C38  N44
CONECT      N44    2 N43  S46
CONECT      S46    2 N44  C47
CONECT      C47    3 C38  S46  H47
CONECT      C49    3 C2   C51  H49
CONECT      C51    3 C49  C53  CL1
CONECT      C53    3 C51  C55  CL2
CONECT      C55    3 C53  C57  H55
CONECT      C57    3 C2   C55  H57
CONECT      C3     4 C17  H31  H32 H33A
CONECT      CL1    1 C51
CONECT      CL2    1 C53
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H21    1 C21
xxCONECT      H26    1 O26
CONECT      H30    1 N30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H33A    1 C3
END   
HET    434             60
HETSYN     434 BILH 434
HETNAM     434 SPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-AM
HETNAM   2 434 INO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]-TETRAHYDROFURAN-
HETNAM   3 434 2,2'-5-METHYL-INDAN-1,3-DIONE]
FORMUL      434    C29 H19 Cl2 N3 O6 S1

RESIDUE   43A     41
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   HO7
CONECT      O8     2 C2   C9
CONECT      C9     4 O8   H91  H92  H93
CONECT      C10    3 C4   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N16
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C12  C17  H16
CONECT      C17    3 N16  C18  O19
CONECT      C18    3 C13  C17  C20
CONECT      O19    1 C17
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  N22  C25
CONECT      N22    3 C21  C23  H22
CONECT      C23    3 N22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C24  H25
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT      H20    1 C20
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    43A             41
HETNAM     43A (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMET
HETNAM   2 43A HYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE
FORMUL      43A    C20 H16 N2 O3

RESIDUE   43B     78
CONECT      C8     4 C9   C4   HD1  HD2
CONECT      C9     4 C8   C10  HE1  HE2
CONECT      C10    3 C9   S11  N14
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  C18
CONECT      C13    3 C12  N14  C15
CONECT      N14    2 C10  C13
CONECT      C15    3 C13  C16  HF
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  HG
CONECT      C18    3 C12  C17  HH
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C19  C21  HI1
CONECT      C21    3 C20  C22  HJ1
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  HJ2
CONECT      C24    3 C19  C23  HI2
CONECT      C25    3 C22  N26  O29
CONECT      N26    3 C25  S27  H26
CONECT      S27    4 N26  C28  O30  O31
CONECT      C28    3 S27  C32  C36
CONECT      O29    1 C25
CONECT      O30    1 S27
CONECT      O31    1 S27
CONECT      C32    3 C28  C33  HK
CONECT      C33    3 C32  C34  N37
CONECT      C34    3 C33  C35  N40
CONECT      C35    3 C34  C36  HL
CONECT      C36    3 C28  C35  HM
CONECT      N37    3 C33  O38  O39
CONECT      O38    1 N37
CONECT      O39    1 N37
CONECT      N40    3 C34  C41  H40
CONECT      C41    4 N40  C42  HN1  HN2
CONECT      C42    4 C41  S43  HO1  HO2
CONECT      S43    2 C42  C44
CONECT      C44    3 S43  C45  C49
CONECT      C45    3 C44  C46  HP1
CONECT      C46    3 C45  C47  HQ1
CONECT      C47    3 C46  C48  HR
CONECT      C48    3 C47  C49  HQ2
CONECT      C49    3 C44  C48  HP2
CONECT      C1     3 C2   C6   HA
CONECT      C2     3 C1   C3   HB1
CONECT      C3     3 C2   C4   HC1
CONECT      C4     3 C8   C3   C5
CONECT      C5     3 C4   C6   HC2
CONECT      C6     3 C1   C5   HB2
CONECT      HD1    1 C8
CONECT      HD2    1 C8
CONECT      HE1    1 C9
CONECT      HE2    1 C9
CONECT      HF     1 C15
CONECT      HG     1 C17
CONECT      HH     1 C18
CONECT      HI1    1 C20
CONECT      HJ1    1 C21
CONECT      HJ2    1 C23
CONECT      HI2    1 C24
CONECT      H26    1 N26
CONECT      HK     1 C32
CONECT      HL     1 C35
CONECT      HM     1 C36
CONECT      H40    1 N40
CONECT      HN1    1 C41
CONECT      HN2    1 C41
CONECT      HO1    1 C42
CONECT      HO2    1 C42
CONECT      HP1    1 C45
CONECT      HQ1    1 C46
CONECT      HR     1 C47
CONECT      HQ2    1 C48
CONECT      HP2    1 C49
CONECT      HA     1 C1
CONECT      HB1    1 C2
CONECT      HC1    1 C3
CONECT      HC2    1 C5
CONECT      HB2    1 C6
END   
HET    43B             78
HETNAM     43B 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]B
HETNAM   2 43B ENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFON
HETNAM   3 43B AMIDE
FORMUL      43B    C36 H30 N4 O5 S3

RESIDUE   43P     34
CONECT      OAQ    2 CAF  HAQ
CONECT      CAF    3 OAQ  CAJ  CAC
CONECT      CAJ    3 CAF  CAL  HAJ
CONECT      CAL    3 CAJ  OAR  CAM
CONECT      OAR    2 CAL  HAR
CONECT      CAM    3 CAL  CAS  CAG
CONECT      CAS    4 CAM  CAT HAS1 HAS2
CONECT      CAT    4 CAS HAT1 HAT2 HAT3
CONECT      CAG    3 CAM  CAC  HAG
CONECT      CAC    3 CAF  CAG  CAB
CONECT      CAB    3 CAC  NAE  CAA
CONECT      NAE    2 CAB  NAI
CONECT      NAI    3 NAE  CAK  HAI
CONECT      CAK    3 NAI  CAA  HAK
CONECT      CAA    3 CAB  CAK  CAD
CONECT      CAD    3 CAA  CAP  NAH
CONECT      CAP    3 CAD  NAN  HAP
CONECT      NAN    3 CAP  CAO  HAN
CONECT      CAO    3 NAN  NAH  HAO
CONECT      NAH    2 CAD  CAO
CONECT      HAQ    1 OAQ
CONECT      HAJ    1 CAJ
CONECT      HAR    1 OAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HAG    1 CAG
CONECT      HAI    1 NAI
CONECT      HAK    1 CAK
CONECT      HAP    1 CAP
CONECT      HAN    1 NAN
CONECT      HAO    1 CAO
END   
HET    43P             34
HETNAM     43P 4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1
HETNAM   2 43P H-PYRAZOLE
FORMUL      43P    C14 H14 N4 O2

RESIDUE   442     54
CONECT      O3     2 C8   HO3
CONECT      C8     4 O3   O2   C7   H8
CONECT      O2     2 C8   HO2
CONECT      C7     4 C8   C5   H71  H72
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   BR2  C2
CONECT      BR2    1 C3
CONECT      C2     3 C3   C1   O4
CONECT      C1     3 C6   C2   BR1
CONECT      BR1    1 C1
CONECT      O4     2 C2   C11
CONECT      C11    3 O4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  O
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O      2 C14  HO
CONECT      C17    4 C13  O1   N28  H17
CONECT      O1     2 C17  HO1
CONECT      N28    3 C17  C29  H28
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  C36  C32
CONECT      C36    3 C31  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C35  C33  H34
CONECT      HO3    1 O3
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO     1 O
CONECT      H17    1 C17
CONECT      HO1    1 O1
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    442             54
HETSYN     442 [3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL-PHENOXY)
HETSYN   2 442 -PHENYL]-ACETIC ACID
HETNAM     442 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)A
HETNAM   2 442 MINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL
FORMUL      442    C23 H23 Br2 N1 O5

RESIDUE   444     43
CONECT      O13    1 S12
CONECT      S12    4 O13  O14  C01  N15
CONECT      O14    1 S12
CONECT      C01    3 S12  C02  C06
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      N15    3 S12  C16  C23
CONECT      C16    4 N15  C19 H161 H162
CONECT      C19    4 C16  F22  F21  F20
CONECT      F22    1 C19
CONECT      F21    1 C19
CONECT      F20    1 C19
CONECT      C23    3 N15  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  C33
CONECT      C33    4 C26  C34  O42  C38
CONECT      C34    4 C33  F36  F37  F35
CONECT      F36    1 C34
CONECT      F37    1 C34
CONECT      F35    1 C34
CONECT      O42    2 C33  H42
CONECT      C38    4 C33  F39  F40  F41
CONECT      F39    1 C38
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H42    1 O42
END   
HET    444             43
HETNAM     444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROX
HETNAM   2 444 Y-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE
FORMUL      444    C17 H12 F9 N1 O3 S1

RESIDUE   44B     30
CONECT      F35    1 C34
CONECT      C34    4 F35  F37  F36  C33
CONECT      F37    1 C34
CONECT      F36    1 C34
CONECT      C33    4 C34  O42  C38  C26
CONECT      O42    2 C33  H42
CONECT      C38    4 C33  F39  F40  F41
CONECT      F39    1 C38
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT      C26    3 C33  C27  C25
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C23  H28
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C28  C24  N15
CONECT      N15    3 C23  C16  H15
CONECT      C16    4 N15  C19 H161 H162
CONECT      C19    4 C16  F22  F21  F20
CONECT      F22    1 C19
CONECT      F21    1 C19
CONECT      F20    1 C19
CONECT      H42    1 O42
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    44B             30
HETNAM     44B 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMIN
HETNAM   2 44B O]PHENYL}PROPAN-2-OL
FORMUL      44B    C11 H8 F9 N1 O1

RESIDUE   44C     64
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C13
CONECT      C7     3 C3   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  O16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C6   O14  O15
CONECT      O14    2 C13  H14
CONECT      O15    1 C13
CONECT      O16    2 C10  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  C20 H181 H182
CONECT      C19    4 C20  O21 H191 H192
CONECT      C20    4 C18  C19 H201 H202
CONECT      O21    2 C19  C22
CONECT      C22    3 O21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      N28    3 C25  C29  H28
CONECT      C29    3 N28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  C35
CONECT      C35    3 C34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  H37
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
xxCONECT      H14    1 O14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 N28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
xxCONECT      H37    1 O37
END   
HET    44C             64
HETNAM     44C 4'-(4-{4-[(2-CARBOXYPHENYL)AMINO]PHENOXY}BUTOXY)-1,1'-B
HETNAM   2 44C IPHENYL-4-CARBOXYLIC ACID
FORMUL      44C    C30 H27 N1 O6

RESIDUE   44D     83
CONECT      C1     3 C2   C15  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C16  HC4
CONECT      C5     3 C16  C17  O5
CONECT      C6     3 C17  C20  O6
CONECT      C7     4 C8   C20  O7   HC7
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 C18  C19  O11
CONECT      C12    3 C15  C18  O12
CONECT      C13    3 C9   C14  O13
CONECT      C14    4 C13  O14 H141 H142
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C10  C11  C20
CONECT      C20    3 C6   C7   C19
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1B
CONECT      O9     2 C9   HO9
CONECT      O11    2 C11  H11
CONECT      O12    1 C12
CONECT      O13    1 C13
CONECT      O14    2 C14  H14
CONECT      C1B    4 O7   C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B H2'1 H2'2
CONECT      C3B    4 C2B  C4B  O3'  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B H6'1 H6'2 H6'3
CONECT      O3'    2 C3B H3'O
CONECT      O4B    2 C4B  C1'
CONECT      O5B    2 C1B  C5B
CONECT      C1'    4 O4B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  H2B  H2D
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  H6B  H6D  H6E
CONECT      O4'    2 C4' H4'O
CONECT      O5'    2 C1'  C5'
CONECT      N3'    3 C3' H3'1 H3'2
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC7    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT      H11    1 O11
CONECT      H14    1 O14
CONECT      H1B    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6'1    1 C6B
CONECT     H6'2    1 C6B
CONECT     H6'3    1 C6B
CONECT     H3'O    1 O3'
CONECT      H1'    1 C1'
CONECT      H2B    1 C2'
CONECT      H2D    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6B    1 C6'
CONECT      H6D    1 C6'
CONECT      H6E    1 C6'
CONECT     H4'O    1 O4'
CONECT     H3'1    1 N3'
CONECT     H3'2    1 N3'
END   
HET    44D             83
HETSYN     44D 4'-(O-ALPHA-L-DAUNOSAMINYL)-4-DEMETHOXYDOXORUBICIN
HETNAM     44D 7-[5-(4-AMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLO
HETNAM   2 44D XY)-4-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY]-6,9,11
HETNAM   3 44D -TRIHYDROXY-9-(2-HYDROXY-ACETYL)-7,8,9,10-TETRAHYDRO-NA
HETNAM   4 44D PHTHACENE-5,12-DIONE
FORMUL      44D    C32 H37 N1 O13

RESIDUE   450     78
CONECT      C1     4 O1   N2   N7   H1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C1   C2   C3
CONECT      C2     4 N2   C20 H21A H22A
CONECT      C3     4 N2   C4   C31  H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   N7   C61  H6
CONECT      N7     3 C1   C6   C7
CONECT      C7     4 N7   C70 H71A  H72
CONECT      C20    3 C2   C21  C29
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C28  H23
CONECT      C28    3 C23  N29  C29
CONECT      N29    3 C28 HN21 HN22
CONECT      C29    3 C20  C28  H29
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C79
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  N79  C77
CONECT      N79    3 C72 HN71 HN72
CONECT      C77    3 C72  C78  H77
CONECT      C78    3 C77  C79  H78
CONECT      C79    3 C70  C78  H79
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN21    1 N29
CONECT     HN22    1 N29
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT     HN71    1 N79
CONECT     HN72    1 N79
CONECT      H77    1 C77
CONECT      H78    1 C78
CONECT      H79    1 C79
END   
HET    450             78
HETSYN     450 DMP450
HETNAM     450 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI
HETNAM   2 450 S(HYDROXY)-1,3-BIS([3-AMINO)PHENYL]METHYL-4,7-BIA(PHENY
HETNAM   3 450 LMETHYL)-2H-1,3-DIAZEPINONE
FORMUL      450    C33 H38 N4 O3

RESIDUE   458     39
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAJ    4 CAK  CAO  CAI  HAJ
CONECT      CAO    3 CAJ  CAR  CAQ
CONECT      CAR    4 CAO HAR1 HAR2 HAR3
CONECT      CAQ    3 CAO  CAP  HAQ
CONECT      CAP    4 CAQ  CAL HAP1 HAP2
CONECT      CAL    4 CAK  CAP  CAT  CAM
CONECT      CAT    4 CAL  OAU HAT1 HAT2
CONECT      OAU    2 CAT  HAU
CONECT      CAM    4 CAL  OAH HAM1 HAM2
CONECT      OAH    2 CAM  CAI
CONECT      CAI    4 CAJ  OAH  CAD  HAI
CONECT      CAD    3 CAI  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  OAG  CAF
CONECT      OAG    2 CAA  HAG
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  HAE
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT      HAQ    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAU    1 OAU
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAI    1 CAI
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAG    1 OAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    458             39
HETNAM     458 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3
HETNAM   2 458 .3.1]NON-7-EN-2-YL]PHENOL
FORMUL      458    C16 H20 O3

RESIDUE   459     44
CONECT      CAT    4 CAK HAT1 HAT2 HAT3
CONECT      CAK    4 CAT  CAJ  CAL  HAK
CONECT      CAJ    4 CAK  CAN  CAI  HAJ
CONECT      CAN    4 CAJ  CAQ  CAP  HAN
CONECT      CAQ    4 CAN HAQ1 HAQ2 HAQ3
CONECT      CAP    4 CAN  CAO HAP1 HAP2
CONECT      CAO    4 CAP  CAL HAO1 HAO2
CONECT      CAL    4 CAK  CAO  CAR  CAM
CONECT      CAR    4 CAL  OAS HAR1 HAR2
CONECT      OAS    2 CAR  HAS
CONECT      CAM    4 CAL  OAH HAM1 HAM2
CONECT      OAH    2 CAM  CAI
CONECT      CAI    4 CAJ  OAH  CAD  HAI
CONECT      CAD    3 CAI  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  OAG  CAF
CONECT      OAG    2 CAA  HAG
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  HAE
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAQ3    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAS    1 OAS
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAI    1 CAI
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAG    1 OAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    459             44
HETNAM     459 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABI
HETNAM   2 459 CYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
FORMUL      459    C17 H24 O3

RESIDUE   45P     42
CONECT      N1     3 C2   H30  H31
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O5   C6
CONECT      O5     2 C4   H32
CONECT      C6     3 C4   N7   C10
CONECT      N7     2 C6   N8
CONECT      N8     3 N7   N9   C12
CONECT      N9     2 N8   C10
CONECT      C10    3 C6   N9   N11
CONECT      N11    2 C2   C10
CONECT      C12    3 N8   C13  C17
CONECT      C13    3 C12  C14  H34
CONECT      C14    3 C13  C15  H33
CONECT      C15    3 C14  C16  H36
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H35
CONECT      C18    3 C16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H37
CONECT      C21    4 N20  C22  H38  H39
CONECT      C22    3 C21  C23  C29
CONECT      C23    3 C22  C24  H42
CONECT      C24    3 C23  CL1  C26
CONECT      CL1    1 C24
CONECT      C26    3 C24  C27  H41
CONECT      C27    3 C26  CL2  C29
CONECT      CL2    1 C27
CONECT      C29    3 C22  C27  H40
CONECT      H30    1 N1
CONECT      H31    1 N1
CONECT      H32    1 O5
CONECT      H34    1 C13
CONECT      H33    1 C14
CONECT      H36    1 C15
CONECT      H35    1 C17
CONECT      H37    1 N20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H42    1 C23
CONECT      H41    1 C26
CONECT      H40    1 C29
END   
HET    45P             42
HETNAM     45P 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-
HETNAM   2 45P YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE
FORMUL      45P    C18 H13 Cl2 N7 O2

RESIDUE   460     37
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C8
CONECT      N7     2 C2   C6
CONECT      C8     3 C6   N9   C13
CONECT      N9     3 C8   N10  HN9
CONECT      N10    3 N9   C12  H10
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  C15  N23
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  N23
CONECT      N23    2 C14  C22
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    460             37
HETSYN     460 NAPHTHYRIDINE INHIBITOR
HETNAM     460 2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4-YL
HETNAM   2 460 ]-1,5-NAPHTHYRIDINE
FORMUL      460    C17 H15 N5

RESIDUE   464     67
CONECT      C38    4 C39  N37 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  N37 H421 H422
CONECT      N37    3 C38  C42  C36
CONECT      C36    4 N37  C35 H361 H362
CONECT      C35    4 C36  N33 H351 H352
CONECT      N33    3 C35  C31 HN33
CONECT      C31    3 N33  O32  C29
CONECT      O32    1 C31
CONECT      C29    3 C31  C30  C28
CONECT      C30    3 C29  C25  H30
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C30  C26  C23
CONECT      C23    3 C25  C24  C22
CONECT      C24    3 C23  C19  H24
CONECT      C22    3 C23  N20  H22
CONECT      N20    3 C22  C19 HN20
CONECT      C19    3 C24  N20  C18
CONECT      C18    4 C19  C4  H181 H182
CONECT      C4     3 C18  C6   C2
CONECT      C6     3 C4   C7   C5
CONECT      C7     3 C6   C8   H7
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     2 C2   C5
CONECT      C5     3 C6   N1   C10
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   N11
CONECT      N11    3 C8   C13 HN11
CONECT      C13    3 N11  O17  N14
CONECT      O17    1 C13
CONECT      N14    3 C13 H141 H142
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     HN33    1 N33
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT     HN20    1 N20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     HN11    1 N11
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    464             67
HETNAM     464 3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}MET
HETNAM   2 464 HYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL)BENZAMIDE
FORMUL      464    C28 H30 N6 O3

RESIDUE   468     46
CONECT      C1     4 C2   C6   H8   H1
CONECT      C2     4 C1   C3   H2   H10
CONECT      C3     4 C2   C4   N11  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C1   C5   H7   H6
CONECT      C7     3 C8   N11  O15
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C3   C7   C10
CONECT      C12    3 C9   N13  O14
CONECT      N13    3 C12  C15 HN13
CONECT      O14    1 C12
CONECT      O15    1 C7
CONECT      C15    3 N13  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  CL1
CONECT      C16    3 C15  C17  C23
CONECT      C23    4 C16 H231 H232 H233
CONECT      CL1    1 C17
CONECT     HN13    1 N13
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H7     1 C6
CONECT      H6     1 C6
CONECT      H8     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 C2
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    468             46
HETNAM     468 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRR
HETNAM   2 468 OLIDINE-3-CARBOXAMIDE
FORMUL      468    C18 H23 Cl1 N2 O2

RESIDUE   46D     51
CONECT      O6A    2 C6   H6A
CONECT      C6     3 O6A  O6B  C5
CONECT      O6B    1 C6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   OP1  H4
CONECT      OP1    2 C4   CP1
CONECT      CP1    4 OP1  OP5  CP2  HP1
CONECT      OP5    2 CP1  CP5
CONECT      CP5    4 OP5  CP6  CP4  HP5
CONECT      CP6    4 CP5  OP6 HP61 HP62
CONECT      OP6    2 CP6  CP7
CONECT      CP7    4 OP6  CP9  CP8  OP4
CONECT      CP9    3 CP7  OP7  OP8
CONECT      OP7    1 CP9
CONECT      OP8    2 CP9  HP8
CONECT      CP8    4 CP7 HP81 HP82 HP83
CONECT      OP4    2 CP7  CP4
CONECT      CP4    4 CP5  OP4  CP3  HP4
CONECT      CP3    4 CP4  OP3  CP2  HP3
CONECT      OP3    2 CP3  H6
CONECT      CP2    4 CP1  CP3  OP2  HP2
CONECT      OP2    2 CP2  H7
CONECT      O1     2 C1   HO1
CONECT      H6A    1 O6A
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HP1    1 CP1
CONECT      HP5    1 CP5
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
xxCONECT      HP8    1 OP8
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT      HP4    1 CP4
CONECT      HP3    1 CP3
CONECT      H6     1 OP3
CONECT      HP2    1 CP2
CONECT      H7     1 OP2
CONECT      HO1    1 O1
END   
HET    46D             51
HETSYN     46D 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA-
HETSYN   2 46D D-GLUCURONIC ACID
HETNAM     46D (4AR,6R,7S,8R,8AR)-8-((5R,6R)-3-CARBOXY-TETRAHYDRO-4,5,
HETNAM   2 46D 6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7-DIHYDROXY-
HETNAM   3 46D 2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID)
FORMUL      46D    C15 H22 O14

RESIDUE   46M     31
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C4   C2   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   C7
CONECT      C7     4 O4   C9   C8   O6
CONECT      C9     3 C7   O7   O8
CONECT      O7     2 C9   HO7
CONECT      O8     1 C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      O6     2 C7   C6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C4   C6   O5   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    46M             31
HETSYN     46M [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]
HETNAM     46M (4AR,6R,7S,8R,8AS)-HEXAHYDRO-6,7,8-TRIHYDROXY-2-METHYLP
HETNAM   2 46M YRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID
FORMUL      46M    C9 H14 O8

RESIDUE   471     81
CONECT      N      3 CA   C1A  HN
CONECT      CA     4 N    CB   C4A  HCA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HCD1
CONECT      CD2    3 CG   CE2 HCD2
CONECT      CE1    3 CD1  CZ  HCE1
CONECT      CE2    3 CD2  CZ  HCE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C3A
CONECT      C1A    3 N    C1F  C1B
CONECT      C1F    3 C1A  C1G HC1F
CONECT      C1B    4 C1A H1B1 H1B2 HIB3
CONECT      C1H    3 C1I  C1M  C1G
CONECT      C1I    3 C1H  C1J HC1I
CONECT      C1J    3 C1I  C1K HC1J
CONECT      C1K    3 C1J  C1N  C1L
CONECT      C1N    4 C1K  F1Q  F1P  F1O
CONECT      F1Q    1 C1N
CONECT      F1P    1 C1N
CONECT      F1O    1 C1N
CONECT      C1L    3 C1K  C1M HC1L
CONECT      C1M    3 C1H  C1L HC1M
CONECT      C1G    3 C1F  C1H  O1G
CONECT      O1G    1 C1G
CONECT      O3F    2 C3G  C3D
CONECT      C3G    3 O3F  N3H  C3I
CONECT      N3H    2 C3G  C3C
CONECT      C3C    3 N3H  C3D  C3B
CONECT      C3D    3 O3F  C3C  C3E
CONECT      C3E    4 C3D H3E1 H3E2 H3E3
CONECT      C3I    3 C3G  C3N  C3J
CONECT      C3N    3 C3I  C3M HC3N
CONECT      C3M    3 C3N  C3L HC3M
CONECT      C3L    3 C3M  C3K HC3L
CONECT      C3K    3 C3L  C3J HC3K
CONECT      C3J    3 C3I  C3K HC3J
CONECT      C3A    4 OH   C3B H3A1 H3A2
CONECT      C3B    4 C3C  C3A H3B1 H3B2
CONECT      C4A    4 CA   N4B H4A1 H4A2
CONECT      N4B    3 C4A  C4C HN4B
CONECT      C4C    3 N4B  O4C  C4D
CONECT      O4C    1 C4C
CONECT      C4D    4 C4C  C4E H4D1 H4D2
CONECT      C4E    4 C4D H4E1 H4E2 H4E3
CONECT      HN     1 N
CONECT      HCA    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HCD1    1 CD1
CONECT     HCD2    1 CD2
CONECT     HCE1    1 CE1
CONECT     HCE2    1 CE2
CONECT     HC1F    1 C1F
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     HIB3    1 C1B
CONECT     HC1I    1 C1I
CONECT     HC1J    1 C1J
CONECT     HC1L    1 C1L
CONECT     HC1M    1 C1M
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3E3    1 C3E
CONECT     HC3N    1 C3N
CONECT     HC3M    1 C3M
CONECT     HC3L    1 C3L
CONECT     HC3K    1 C3K
CONECT     HC3J    1 C3J
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HN4B    1 N4B
CONECT     H4D1    1 C4D
CONECT     H4D2    1 C4D
CONECT     H4E1    1 C4E
CONECT     H4E2    1 C4E
CONECT     H4E3    1 C4E
END   
HET    471             81
HETNAM     471 N-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) 
HETNAM   2 471 PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1,
HETNAM   3 471 3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE
FORMUL      471    C35 H36 F3 N3 O4

RESIDUE   478     70
CONECT      C1     4 C4   O6  H11A H12A
CONECT      C2     4 C4   C25 H21A H22A
CONECT      C3     3 N1   O1   O2
CONECT      C4     4 C1   C2   O1   H4
CONECT      C5     4 C6   C7   N1   H5
CONECT      C6     4 C5   C14  O3   H6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   C11  H9
CONECT      C10    3 C8   C12  H10
CONECT      C11    3 C9   C13  H11
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C11  C12  H13
CONECT      C14    4 C6   N2  H141 H142
CONECT      C15    4 C16  N2  H151 H152
CONECT      C16    4 C15  C23  C24  H16
CONECT      C17    3 C18  C22  S1
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N3
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    4 C16 H241 H242 H243
CONECT      C25    4 C2   O6  H251 H252
CONECT      N1     3 C3   C5   HN1
CONECT      N2     3 C14  C15  S1
CONECT      N3     3 C20 HN31 HN32
CONECT      O1     2 C3   C4
CONECT      O2     1 C3
CONECT      O3     2 C6   HO3
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      O6     2 C1   C25
CONECT      S1     4 C17  N2   O4   O5
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HO3    1 O3
END   
HET    478             70
HETNAM     478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-
HETNAM   2 478 2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL E
HETNAM   3 478 STER
FORMUL      478    C25 H35 N3 O6 S1

RESIDUE   485     51
CONECT      O1     2 C2   H1
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C5   C9   H81  H82
CONECT      C9     4 C8   N10  C11  H9
CONECT      N10    3 C9  H101 H102
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C15  C18  H14
CONECT      C15    3 C14  O16  O17
CONECT      O16    2 C15  H16
CONECT      O17    1 C15
CONECT      C18    4 C14  C19  O23  H18
CONECT      C19    4 C18  C20  O24  H19
CONECT      C20    4 C19  C21  O25  H20
CONECT      C21    4 C20  C22  O26  H21
CONECT      C22    4 C21  O23  C27  H2
CONECT      O23    2 C18  C22
CONECT      O24    2 C19  H24
CONECT      O25    2 C20  H25
CONECT      O26    2 C21  H26
CONECT      C27    4 C22 H271 H272 H273
CONECT      H1     1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 N13
CONECT      H14    1 C14
xxCONECT      H16    1 O16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H2     1 C22
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H26    1 O26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    485             51
HETSYN     485 SB-284485
HETNAM     485 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-T
HETNAM   2 485 RIHYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YL)- ACETIC ACID
FORMUL      485    C17 H24 N2 O8

RESIDUE   486     67
CONECT      O30    1 C2
CONECT      C2     3 O30  C1   C3
CONECT      C1     4 C2   C6  HC1A HC12
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C7   C5
CONECT      C7     4 C4   C8  HC71 HC72
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C1   C5  HC61 HC62
CONECT      C10    3 C5   C14  C9
CONECT      C14    4 C10  C18  C13 HC14
CONECT      C18    3 C14  C22  C26
CONECT      C22    3 C18  C23 HC22
CONECT      C23    3 C22  C24 HC23
CONECT      C24    3 C23  N27  C25
CONECT      N27    3 C24  C29  C28
CONECT      C29    4 N27 H291 H292 H293
CONECT      C28    4 N27 H281 H282 H283
CONECT      C25    3 C24  C26 HC25
CONECT      C26    3 C18  C25 HC26
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C19  C17  C11
CONECT      C19    4 C12 H191 H192 H193
CONECT      C17    4 C12  C31  O3   C16
CONECT      C31    2 C17  C30
CONECT      C30    2 C31  C32
CONECT      C32    4 C30 H321 H322 H323
CONECT      O3     2 C17  HO3
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C11 H151 H152
CONECT      C11    4 C12  C15  C9  HC11
CONECT      C9     4 C10  C11  C8   HC9
CONECT      C8     4 C7   C9  HC81 HC82
CONECT     HC1A    1 C1
CONECT     HC12    1 C1
CONECT      HC3    1 C3
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC14    1 C14
CONECT     HC22    1 C22
CONECT     HC23    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     HC25    1 C25
CONECT     HC26    1 C26
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HO3    1 O3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HC11    1 C11
CONECT      HC9    1 C9
CONECT     HC81    1 C8
CONECT     HC82    1 C8
END   
HET    486             67
HETSYN     486 RU-486, MIFEPRISTONE
HETNAM     486 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PRO
HETNAM   2 486 P-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CY
HETNAM   3 486 CLOPENTA[A]PHENANTHREN-3-ONE
FORMUL      486    C29 H35 N1 O2

RESIDUE   493     81
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O28
CONECT      C4     3 C3   C5   P71
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C9
CONECT      C7     4 C8   O28  H71 H72A
CONECT      C8     3 C7   O79  O80
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C11  N13  H10
CONECT      C11    3 C10  N12  O17
CONECT      N12    3 C11  C18  H12
CONECT      N13    3 C10  C14  H13
CONECT      C14    3 N13  C15  O16
CONECT      C15    4 C14 H151 H152 H153
CONECT      O16    1 C14
CONECT      O17    1 C11
CONECT      C18    4 N12  C19  C24  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  C25
CONECT      C24    3 C18  N23  O27
CONECT      C25    4 N23  C26 H251 H252
CONECT      C26    3 C25  C49  C53
CONECT      O27    1 C24
CONECT      O28    2 C3   C7
CONECT      C49    3 C26  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  C58
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C26  C52  H53
CONECT      C58    3 C51  C59  C63
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C58  C62  H63
CONECT      P71    4 C4   O72  O73  O74
CONECT      O72    2 P71  H72
CONECT      O73    1 P71
CONECT      O74    2 P71  H74
CONECT      O79    2 C8   H79
CONECT      O80    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT     H72A    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H12    1 N12
CONECT      H13    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H63    1 C63
xxCONECT      H72    1 O72
xxCONECT      H74    1 O74
CONECT      H79    1 O79
END   
HET    493             81
HETSYN     493 RU85493
HETNAM     493 {4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN
HETNAM   2 493 -3-YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENOXY}-ACETIC ACID
FORMUL      493    C32 H36 N3 O9 P1

RESIDUE   497     52
CONECT      C47    4 C45 H471 H472 H473
CONECT      C45    4 C47  C39 H451 H452
CONECT      C39    4 C45  C38  C27  H39
CONECT      C38    4 C39  N37 H381 H382
CONECT      N37    3 C38  C36  H37
CONECT      C36    4 N37  C26 H361 H362
CONECT      C26    3 C36  C27  C25
CONECT      C27    3 C39  C26  C28
CONECT      C28    3 C27  C22  H28
CONECT      C22    3 C28  N21  C24
CONECT      N21    3 C22  C20  H21
CONECT      C20    3 N21  O23  C11
CONECT      O23    1 C20
CONECT      C11    3 C20  C12  C10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C4   H13
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C17
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C10
CONECT      C10    3 C11  C3   H10
CONECT      C17    3 C6   N18  N19
CONECT      N18    3 C17 H181 H182
CONECT      N19    2 C17  H19
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C26  C24  H25
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H37    1 N37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H28    1 C28
CONECT      H21    1 N21
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      H19    1 N19
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    497             52
HETSYN     497 6-[N-(4-ETHYL-1,2,3,4-TETRAHYDRO-6-ISOQUINOLINYL)CARBAM
HETSYN   2 497 YL]-2-NAPHTHALENECARBOXAMIDINE
HETNAM     497 6-[AMINO(IMINO)METHYL]-N-[(4R)-4-ETHYL-1,2,3,4-TETRAHYD
HETNAM   2 497 ROISOQUINOLIN-6-YL]-2-NAPHTHAMIDE
FORMUL      497    C23 H24 N4 O1

RESIDUE   49A     39
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   N9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      N4     3 C4  HN41 HN42
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      N9     3 C9  HN91 HN92
CONECT      O10    1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
END   
HET    49A             39
HETNAM     49A 4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACI
HETNAM   2 49A D
FORMUL      49A    C11 H19 N3 O6

RESIDUE   4A3     18
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C8   C4   C6
CONECT      C8     3 C5   O10  O11
CONECT      O9     2 C7   HO9
CONECT      C2     3 C3   C7   N1
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O9   C2   C6
CONECT      O10    1 C8
CONECT      O11    2 C8  HO11
CONECT      N1     3 C2  HN11 HN12
CONECT      H3     1 C3
CONECT      HO9    1 O9
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HO11    1 O11
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    4A3             18
HETNAM     4A3 4-AMINO-3-HYDROXYBENZOIC ACID
FORMUL      4A3    C7 H7 N1 O3

RESIDUE   4AA     18
CONECT      OAB    2 CAH  HAB
CONECT      CAH    3 OAB  OAC  CAL
CONECT      OAC    1 CAH
CONECT      CAL    3 CAH  CAG  CAI
CONECT      CAG    3 CAL  CAF  HAG
CONECT      CAF    3 CAG  CAJ  HAF
CONECT      CAJ    3 CAF CLAE  CAK
CONECT     CLAE    1 CAJ
CONECT      CAK    3 CAJ  OAD  CAI
CONECT      OAD    2 CAK  HAD
CONECT      CAI    3 CAL  CAK  NAA
CONECT      NAA    3 CAI HAA1 HAA2
CONECT      HAB    1 OAB
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAD    1 OAD
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    4AA             18
HETSYN     4AA 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID
HETNAM     4AA 4-CHLORO-3-HYDROXYANTHRANILIC ACID
FORMUL      4AA    C7 H6 Cl1 N1 O3

RESIDUE   4AB     33
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H22  H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NH4  C4A
CONECT      NH4    3 C4  HH41 HH42
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     3 C4A  C6   H5
CONECT      N8     3 C8A  C7   H8
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 N8   C6   H71  H72
CONECT      C9     4 C6   O9   C10  H9
CONECT      O9     2 C9  H9O1
CONECT      C10    4 C9   C11  O10  H10
CONECT      C11    4 C10 H113 H112 H111
CONECT      O10    2 C10 H1O1
CONECT      H22    1 N2
CONECT      H21    1 N2
CONECT     HH41    1 NH4
CONECT     HH42    1 NH4
CONECT      H5     1 N5
CONECT      H8     1 N8
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT     H9O1    1 O9
CONECT      H10    1 C10
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H1O1    1 O10
END   
HET    4AB             33
HETSYN     4AB 4-AMINO 5,6,7,8-TETRAHYDROBIOPTERIN
HETNAM     4AB 2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-YL]-5,6,7,8-TETRAHY
HETNAM   2 4AB DROPTERIDINE
FORMUL      4AB    C9 H16 N6 O2

RESIDUE   4AC     40
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   C7   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 N4   O7   CM7
CONECT      O7     1 C7
CONECT      CM7    4 C7  HM71 HM72 HM73
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
END   
HET    4AC             40
HETNAM     4AC N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE
FORMUL      4AC    C11 H16 N3 O9 P1

RESIDUE   4AD     52
CONECT      O2P    1 P
CONECT      P      4 O2P  O1P  O3P  O5'
CONECT      O1P    2 P   HOP1
CONECT      O3P    2 P    C
CONECT      C      3 O3P  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      4 CA   HN1  HN2  HN3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
xxCONECT     HOP1    1 O1P
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
END   
HET    4AD             52
HETSYN     4AD ASNAMP
HETNAM     4AD 4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSP
HETNAM   2 4AD HATE
FORMUL      4AD    C14 H21 N7 O9 P1 1+

RESIDUE   4AF     28
CONECT      C11    4 C8  H111 H112 H113
CONECT      C8     3 C11  O2   C7
CONECT      O2     1 C8
CONECT      C7     3 C8   C9   C6
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C4   H10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C10  C5   C3
CONECT      C3     4 C4   C1   H31  H32
CONECT      C1     4 C3   C2   N    H1
CONECT      C2     3 C1   OX1  O
CONECT      OX1    2 C2   HX1
CONECT      O      1 C2
CONECT      N      3 C1   HN1  HN2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
CONECT      HX1    1 OX1
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    4AF             28
HETSYN     4AF P-ACETYLPHENYLALANINE
HETNAM     4AF 4-ACETYL-L-PHENYLALANINE
FORMUL      4AF    C11 H13 N1 O3

RESIDUE   4AH     95
CONECT      C1     4 C2   C24  O36  C41
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     4 N4   C6   C13  H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C5   C12  O14  H13
CONECT      O14    2 C13  H14
CONECT      C24    4 C1   C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O36    2 C1   H36
CONECT      C41    4 C1   N42 H411 H412
CONECT      N42    3 C41  N43  C44
CONECT      N43    3 N42  C45  H43
CONECT      C44    4 N42  C78 H441 H442
CONECT      C45    3 N43  O46  C47
CONECT      O46    1 C45
CONECT      C47    4 C45  C48  N51  H47
CONECT      C48    4 C47  C49  C50  C92
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48 H501 H502 H503
CONECT      N51    3 C47  C54  H51
CONECT      C54    3 N51  O55  O56
CONECT      O55    1 C54
CONECT      O56    2 C54  C91
CONECT      C78    3 C44  C79  C82
CONECT      C79    3 C78  C80  H79
CONECT      C80    3 C79  C81  H80
CONECT      C81    3 C80  C83  C95
CONECT      C82    3 C78  C83  H82
CONECT      C83    3 C81  C82  H83
CONECT      C91    4 O56 H911 H912 H913
CONECT      C92    4 C48 H921 H922 H923
CONECT      C93    3 C94  C98  H93
CONECT      C94    3 C93  C95  H94
CONECT      C95    3 C81  C94  C96
CONECT      C96    3 C95  N97  H96
CONECT      N97    2 C96  C98
CONECT      C98    3 C93  N97  H98
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H36    1 O36
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H43    1 N43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H47    1 C47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H51    1 N51
CONECT      H79    1 C79
CONECT      H80    1 C80
CONECT      H82    1 C82
CONECT      H83    1 C83
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT      H93    1 C93
CONECT      H94    1 C94
CONECT      H96    1 C96
CONECT      H98    1 C98
END   
HET    4AH             95
HETNAM     4AH {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-
HETNAM   2 4AH 1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-B
HETNAM   3 4AH ENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC
HETNAM   4 4AH  ACID METHYL ESTER
FORMUL      4AH    C39 H45 N5 O6

RESIDUE   4AM     38
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   N4   C5   H4
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  H5N
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   H7O
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   H8O
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT     HOB1    1 O1B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H5N    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7O    1 O7
CONECT      H8     1 C8
CONECT      H8O    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
END   
HET    4AM             38
HETNAM     4AM 4-AMINO-2-DEOXY-2,3-DEHYDRO-N-NEURAMINIC ACID
FORMUL      4AM    C11 H18 N2 O7

RESIDUE   4AN     24
CONECT      C1A    3 O1A  C1   N9
CONECT      O1A    1 C1A
CONECT      C1     3 C1A  C2   C9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C10
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  C9
CONECT      C8A    3 C8   O8A  N9
CONECT      O8A    1 C8A
CONECT      N9     3 C1A  C8A  HN9
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN9    1 N9
END   
HET    4AN             24
HETSYN     4AN 4-AMINO-1,8-NAPHTHALIMIDE
HETNAM     4AN 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE
FORMUL      4AN    C12 H8 N2 O2

RESIDUE   4AP     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N4     3 C4  HN41 HN42
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    4AP             14
HETNAM     4AP 4-AMINOPYRIDINE
FORMUL      4AP    C5 H7 N2 1+

RESIDUE   4AX     13
CONECT      OG     1 C3
CONECT      O      2 NXT  CB
CONECT      N      3 CA   H    HN2
CONECT      NXT    3 O    C3   HXT
CONECT      CA     4 N    CB   C3   HA
CONECT      CB     4 O    CA   HB1  HB2
CONECT      C3     3 OG   NXT  CA
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HXT    1 NXT
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
END   
HET    4AX             13
HETNAM     4AX (R)-4-AMINO-ISOXAZOLIDIN-3-ONE
FORMUL      4AX    C3 H6 N2 O2

RESIDUE   4BA     29
CONECT      N4C    3 C5C  C7D  HN4
CONECT      C5C    4 N4C  C6C  H15  H25
CONECT      C6C    4 C5C  C7C  H16  H26
CONECT      C7C    3 C6C  O8C  O9C
CONECT      O8C    2 C7C  HO8
CONECT      O9C    1 C7C
CONECT      C1D    3 C2D  C6D  C7D
CONECT      C2D    3 C1D  C3D  HC2
CONECT      C3D    3 C2D  C4D  HC3
CONECT      C4D    3 C3D  C5D  C
CONECT      C5D    3 C4D  C6D  HC5
CONECT      C6D    3 C1D  C5D  HC6
CONECT      C7D    4 N4C  C1D  H17  H27
CONECT      C      3 C4D  O    O2
CONECT      O      1 C
CONECT      O2     2 C    HO2
CONECT      HN4    1 N4C
CONECT      H15    1 C5C
CONECT      H25    1 C5C
CONECT      H16    1 C6C
CONECT      H26    1 C6C
xxCONECT      HO8    1 O8C
CONECT      HC2    1 C2D
CONECT      HC3    1 C3D
CONECT      HC5    1 C5D
CONECT      HC6    1 C6D
CONECT      H17    1 C7D
CONECT      H27    1 C7D
CONECT      HO2    1 O2
END   
HET    4BA             29
HETNAM     4BA 4-[(2-CARBOXY-ETHYLAMINO)-METHYL]-BENZOIC ACID
FORMUL      4BA    C11 H13 N1 O4

RESIDUE   4BC     43
CONECT      C15    3 C12  C8   H15
CONECT      C12    3 C15  O17  C16
CONECT      O17    2 C12  C19
CONECT      C19    4 O17  O18 H191 H192
CONECT      O18    2 C19  C16
CONECT      C16    3 C12  O18  C22
CONECT      C22    3 C16  C20  H22
CONECT      C20    3 C22  C8   H20
CONECT      C8     3 C15  C20  C4
CONECT      C4     3 C8   C1   C2
CONECT      C1     3 C4   C7   N5
CONECT      C7     3 C1   O21  O23
CONECT      O21    2 C7   H21
CONECT      O23    1 C7
CONECT      N5     3 C1   N3   HN5
CONECT      C2     3 C4   N3   C6
CONECT      N3     2 N5   C2
CONECT      C6     3 C2   C10  C9
CONECT      C10    3 C6   C14  H10
CONECT      C14    3 C10  C26  C13
CONECT      C26    4 C14  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      C13    3 C14  O25  C11
CONECT      O25    2 C13  H25
CONECT      C11    3 C13  C9   H11
CONECT      C9     3 C6   C11  O24
CONECT      O24    2 C9   H24
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H21    1 O21
CONECT      HN5    1 N5
CONECT      H10    1 C10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H25    1 O25
CONECT      H11    1 C11
CONECT      H24    1 O24
END   
HET    4BC             43
HETNAM     4BC 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL
HETNAM   2 4BC )-2H-PYRAZOLE-3-CARBOXYLIC ACID
FORMUL      4BC    C19 H16 N2 O6

RESIDUE   4BF     23
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  BR   CE2
CONECT      BR     1 CZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   N    C    HCA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HT1
CONECT      O      1 C
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HCA    1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HT1    1 OXT
END   
HET    4BF             23
HETSYN     4BF P-BROMO-L-PHENYLALANINE
HETNAM     4BF 4-BROMO-L-PHENYLALANINE
FORMUL      4BF    C9 H10 Br1 N1 O2

RESIDUE   4BH     35
CONECT      CL     1 C1
CONECT      C1     3 CL   C2   C5
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C6
CONECT      O4     2 C4   H4
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   C7
CONECT      C7     3 C6   N1   C9
CONECT      N1     3 C7   N2   H1
CONECT      N2     2 N1   C8
CONECT      C8     3 N2   C9   H8
CONECT      C9     3 C7   C8   N3
CONECT      N3     3 C9   C11  C15
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11  N4  H121 H122
CONECT      C15    4 N3   C14 H151 H152
CONECT      C14    4 C15  N4  H141 H142
CONECT      N4     3 C12  C14  HA
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 N4
END   
HET    4BH             35
HETNAM     4BH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,
HETNAM   2 4BH 3-DIOL
FORMUL      4BH    C13 H15 Cl1 N4 O2

RESIDUE   4BR     25
CONECT      CA1    3 CB1  CB2  HA1
CONECT      CB1    3 CA1  CG1  HB1
CONECT      CG1    3 CB1  CD   CH2
CONECT      CD     3 CG1  CG2  HD
CONECT      CG2    3 CD   CB2  HG2
CONECT      CB2    3 CA1  CG2  O
CONECT      O      2 CB2  CZ2
CONECT      CZ2    4 O    CA2 HZ21 HZ22
CONECT      CA2    4 CZ2  P   HA21 HA22
CONECT      P      4 CA2  OP1  OP2  HP1
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT      CH2    4 CG1 HH21 HH22 HH23
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT      HD     1 CD
CONECT      HG2    1 CG2
CONECT     HZ21    1 CZ2
CONECT     HZ22    1 CZ2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      HP1    1 P
END   
HET    4BR             25
HETNAM     4BR 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE
FORMUL      4BR    C9 H12 O3 P1 1-

RESIDUE   4BT     36
CONECT      CA     4 CB   S   HCA1 HCA2
CONECT      CB     4 CA   C1  HCB1 HCB2
CONECT      C4     3 C5   C3   CD
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C1   H61
CONECT      C1     3 CB   C6   C2
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C4   C2   H31
CONECT      CD     4 C4   CC  HCD1 HCD2
CONECT      CC     4 CD   S'  HCC1 HCC2
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      C'     3 N1'  S'   N2'
CONECT      S'     2 CC   C'
CONECT      N2'    2 C'  HN2'
CONECT      N1     3 C   HN11 HN12
CONECT      C      3 N1   S    N2
CONECT      S      2 CA   C
CONECT      N2     2 C   HN21
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HN2'    1 N2'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
END   
HET    4BT             36
HETSYN     4BT S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
HETNAM     4BT 2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-
HETNAM   2 4BT ISOTHIOUREA
FORMUL      4BT    C12 H18 N4 S2

RESIDUE   4BZ     21
CONECT      OA     2 CB   HA
CONECT      CB     4 OA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CH
CONECT      CH     3 CZ   NQ1  NQ2
CONECT      NQ1    3 CH  HQ11 HQ12
CONECT      NQ2    2 CH  HQ21
CONECT      HA     1 OA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HQ11    1 NQ1
CONECT     HQ12    1 NQ1
CONECT     HQ21    1 NQ2
END   
HET    4BZ             21
HETNAM     4BZ 4-(HYDROXYMETHYL)BENZAMIDINE
FORMUL      4BZ    C8 H10 N2 O1

RESIDUE   4CA     98
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1D
CONECT      C1D    4 N9A  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2A
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      O7A    1 P3D
CONECT      O8A    2 P3D HOA8
CONECT      O9A    2 P3D HOA9
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5D    4 C4D  O5D H51A H52A
CONECT      O5D    2 C5D  P1A
CONECT      P1A    4 O5D  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1B
CONECT      C1B    4 S1P  C2B  H11  H12
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  O2B  C6B
CONECT      O2B    2 C5B HO2B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C2B  C6B  H7B
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2A    1 O2D
CONECT      H3D    1 C3D
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4D    1 C4D
CONECT     H51A    1 C5D
CONECT     H52A    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1B
CONECT      H12    1 C1B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HO2B    1 O2B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
END   
HET    4CA             98
HETNAM     4CA 4-HYDROXYBENZYL COENZYME A
FORMUL      4CA    C28 H42 N7 O17 P3 S1

RESIDUE   4CB     19
CONECT      B      3 OB1  OB2  CP1
CONECT      OB1    2 B   HO11
CONECT      OB2    2 B   HO21
CONECT      CP1    3 B    CP2  CP6
CONECT      CP2    3 CP1  CP3 HC21
CONECT      CP3    3 CP2  CP4 HC31
CONECT      CP4    3 CP3  CX   CP5
CONECT      CX     3 CP4  OX1  OX2
CONECT      OX1    2 CX  HOX1
CONECT      OX2    1 CX
CONECT      CP5    3 CP4  CP6 HC51
CONECT      CP6    3 CP1  CP5 HC61
CONECT     HO11    1 OB1
CONECT     HO21    1 OB2
CONECT     HC21    1 CP2
CONECT     HC31    1 CP3
CONECT     HOX1    1 OX1
CONECT     HC51    1 CP5
CONECT     HC61    1 CP6
END   
HET    4CB             19
HETNAM     4CB 4-CARBOXYPHENYLBORONIC ACID
FORMUL      4CB    C7 H7 B1 O4

RESIDUE   4CM     24
CONECT      C1     3 C2   C6   C7
CONECT      O1     2 P1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 P1
CONECT      C3     3 C2   C4   H3
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     2 C7   HN2
CONECT      C4     3 C3   C5   P1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      P1     4 O1   O2   C4   C8
CONECT      C8     4 P1   H81  H82  H83
xxCONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    4CM             24
HETNAM     4CM (4-CARBAMIMIDOYLPHENYL)-METHYL-PHOSPHINIC ACID
FORMUL      4CM    C8 H11 N2 O2 P1

RESIDUE   4CO    100
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1D
CONECT      C1D    4 N9A  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2A
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      O7A    1 P3D
CONECT      O8A    2 P3D HOA8
CONECT      O9A    2 P3D HOA9
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5D    4 C4D  O5D H51A H52A
CONECT      O5D    2 C5D  P1A
CONECT      P1A    4 O5D  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  CB
CONECT      O1B    1 C1B
CONECT      C1B    3 O1B  C2B  CB
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  O2B  C6B
CONECT      O2B    2 C5B  H2B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C2B  C6B  H7B
CONECT      CB     4 S1P  C1B  H1B H2BX
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2A    1 O2D
CONECT      H3D    1 C3D
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4D    1 C4D
CONECT     H51A    1 C5D
CONECT     H52A    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H2B    1 O2B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H1B    1 CB
CONECT     H2BX    1 CB
END   
HET    4CO            100
HETNAM     4CO 4-HYDROXYPHENACYL COENZYME A
FORMUL      4CO    C29 H42 N7 O18 P3 S1

RESIDUE   4CP     47
CONECT      C1     3 C2   C6   CL7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C1
CONECT      S8     2 C4   C9
CONECT      C9     4 S8   C10 H9C1 H9C2
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C14  C25  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C18  C22  H21
CONECT      C22    3 N21  N23  N24
CONECT      N23    2 C22  H23
CONECT      N24    3 C22 H241 H242
CONECT      C25    3 C13  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25 H271 H272
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 N21
CONECT      H23    1 N23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H271    1 N27
CONECT     H272    1 N27
END   
HET    4CP             47
HETNAM     4CP 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANID
HETNAM   2 4CP INO-PHENYL)-PROPIONAMIDE
FORMUL      4CP    C18 H20 Cl1 N5 O2 S1

RESIDUE   4CR     44
CONECT      O4A    1 C4A
CONECT      C4A    3 O4A  N4   O4
CONECT      N4     3 C4A  C4B  CN4
CONECT      C4B    4 N4   C4C H4B1 H4B2
CONECT      C4C    4 C4B H4C1 H4C2 H4C3
CONECT      CN4    4 N4  HN41 HN42 HN43
CONECT      O4     2 C4A  C4
CONECT      C4     3 O4   C3   C5
CONECT      C3     3 C4   C2   C8
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     4 C2   C9  H1C1 H1C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C9
CONECT      C9     4 C1   C8   N10  H9
CONECT      N10    3 C9   C10  C11
CONECT      C10    4 N10 H101 H102 H103
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12 H131 H132
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H4C3    1 C4C
CONECT     HN41    1 CN4
CONECT     HN42    1 CN4
CONECT     HN43    1 CN4
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    4CR             44
HETNAM     4CR (1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[
HETNAM   2 4CR (1E)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM
FORMUL      4CR    C17 H23 N2 O2 1+

RESIDUE   4DE     38
CONECT      O3     1 C2
CONECT      C2     3 O3   O4   C1
CONECT      O4     2 C2   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C1     3 C2   C7   C12
CONECT      C7     3 C1   C8   N9
CONECT      C8     4 C7   H81  H82  H83
CONECT      N9     2 C7   N10
CONECT      N10    3 N9   C12  C11
CONECT      C12    3 C1   N10  C13
CONECT      C13    4 C12 H131 H132 H133
CONECT      C11    3 N10  C14  C20
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C19  O17
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C11  C19  H20
CONECT      O17    2 C16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    4DE             38
HETNAM     4DE 1-(4-METHOXYPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYL
HETNAM   2 4DE IC ACID ETHYL ESTER
FORMUL      4DE    C15 H18 N2 O3

RESIDUE   4DI     28
CONECT      C1     3 S    N2   N3
CONECT      S      2 C1   C2
CONECT      C2     4 S    C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     3 C5   C6   C7
CONECT      C6     4 N1   H61  H62  H63
CONECT      C7     4 N1   H71  H72  H73
CONECT      N2     3 C1  HN21 HN22
CONECT      N3     2 C1   HN3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
END   
HET    4DI             28
HETSYN     4DI SKF-91488, 4-(-DIMETHYLAMINO)BUTYL ESTER 4(-N,N-DIMETHY
HETSYN   2 4DI LAMINO)BUTYLISOTHIOUREA
HETNAM     4DI 4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE
FORMUL      4DI    C7 H17 N3 S1

RESIDUE   4DP     35
CONECT      OAP    1 CAJ
CONECT      CAJ    3 OAP  CAL  NAN
CONECT      CAL    3 CAJ  CAG  CAK
CONECT      CAG    3 CAL  CAH  HAG
CONECT      CAH    3 CAG  NAM  CAE
CONECT      NAM    3 CAH  CAD  CAC
CONECT      CAD    4 NAM HAD1 HAD2 HAD3
CONECT      CAC    4 NAM HAC1 HAC2 HAC3
CONECT      CAE    3 CAH  CAF  HAE
CONECT      CAF    3 CAE  CAK  HAF
CONECT      CAK    3 CAL  CAF  CAI
CONECT      CAI    3 CAK  OAO  NAN
CONECT      OAO    1 CAI
CONECT      NAN    3 CAJ  CAI  CB
CONECT      CB     4 NAN  CA   HB3  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      OXT    2 C    HXT
CONECT      HAG    1 CAG
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    4DP             35
HETSYN     4DP 4-(N,N-DIMETHYLAMINO)PHTHALIMIDOALANYL; DAPA
HETNAM     4DP 3-[5-(DIMETHYLAMINO)-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-
HETNAM   2 4DP 2-YL]-L-ALANINE
FORMUL      4DP    C13 H15 N3 O4

RESIDUE   4EA     50
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C9   H4
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   N1   H8
CONECT      N1     2 C8   C9
CONECT      C9     3 C4   N1   H9
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N2
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N2     3 C12  C16  HN2
CONECT      C16    3 N2   C17  H16
CONECT      C17    3 C13  C16  C25
CONECT      C18    3 N3   C22  H18
CONECT      N3     2 C18  C19
CONECT      C19    3 N3   C20  H19
CONECT      C20    3 C1   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C18  C21  O1
CONECT      O1     2 C22  C24
CONECT      C24    4 O1   C23 H241 H242
CONECT      C23    4 C24  C25  N4   H23
CONECT      C25    4 C17  C23 H251 H252
CONECT      N4     3 C23 HN41 HN42
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    4EA             50
HETNAM     4EA (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]
HETNAM   2 4EA PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE
FORMUL      4EA    C23 H22 N4 O1

RESIDUE   4EB     66
CONECT      C1     4 C2   H4   H5   H6
CONECT      C2     3 C1   C3   C40
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   S6   C38
CONECT      S6     2 C5   C7
CONECT      C7     4 S6   C8   H10  H11
CONECT      C8     4 C7   N9   H12  H13
CONECT      N9     3 C8   C10  H14
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C12  C14  S19
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C10  C14  N16
CONECT      N16    3 C15  O17  O18
CONECT      O17    1 N16
CONECT      O18    1 N16
CONECT      S19    4 C13  O20  O21  N22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19  C23  H18
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    3 C23  C26  C30
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H20
CONECT      C30    3 C25  C29  H19
CONECT      C31    3 C28  C32  C37
CONECT      C32    3 C31  C33  H26
CONECT      C33    3 C32  C34  H25
CONECT      C34    3 C33  F35  C36
CONECT      F35    1 C34
CONECT      C36    3 C34  C37  H24
CONECT      C37    3 C31  C36  H23
CONECT      C38    3 C5   C39  C40
CONECT      C39    4 C38  H7   H8   H9
CONECT      C40    3 C2   C38  H3
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 N9
CONECT      H16    1 C11
CONECT      H15    1 C12
CONECT      H17    1 C14
CONECT      H18    1 N22
CONECT      H22    1 C26
CONECT      H21    1 C27
CONECT      H20    1 C29
CONECT      H19    1 C30
CONECT      H26    1 C32
CONECT      H25    1 C33
CONECT      H24    1 C36
CONECT      H23    1 C37
CONECT      H7     1 C39
CONECT      H8     1 C39
CONECT      H9     1 C39
CONECT      H3     1 C40
END   
HET    4EB             66
HETNAM     4EB 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4'
HETNAM   2 4EB -FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULF
HETNAM   3 4EB ONAMIDE
FORMUL      4EB    C29 H26 F1 N3 O5 S2

RESIDUE   4F3     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   F10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N9
CONECT      C7     3 C1   C8   C11
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C6   C8   H9
CONECT      F10    1 C2
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    3 C11  N13  C16
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  C22
CONECT      N15    3 C14  C16  C18
CONECT      C16    3 C12  N15  O17
CONECT      O17    2 C16  H17
CONECT      C18    4 N15  C   H181 H182
CONECT      C      3 C18  O    OXT
CONECT      O      1 C
CONECT      C22    4 C14  C23  N    H22
CONECT      C23    4 C22  O24  C25  H23
CONECT      O24    2 C23 HO42
CONECT      C25    4 C23 H251 H252 H253
CONECT      N      3 C22  H    HN2
CONECT      OXT    2 C    HXT
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H17    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HO42    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    4F3             45
HETNAM     4F3 [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-FLUORO-1H-INDOL-3-YL
HETNAM   2 4F3 METHYL)-5-HYDROXY-IMIDAZOL-1-YL]-ACETIC ACID
FORMUL      4F3    C17 H19 F1 N4 O4

RESIDUE   4FA     19
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   HC2
CONECT      C3     3 C1   C6   HC3
CONECT      C4     4 C1   C13 HC41 HC42
CONECT      C5     3 C2   C7   HC5
CONECT      C6     3 C3   C7   HC6
CONECT      C7     3 C5   C6   F8
CONECT      F8     1 C7
CONECT      C13    4 C4   O14 H131 H132
CONECT      O14    2 C13  H14
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 O14
END   
HET    4FA             19
HETNAM     4FA 4-FLUOROPHENETHYL ALCOHOL
FORMUL      4FA    C8 H9 F1 O1

RESIDUE   4FB     17
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CBX  N    HA
CONECT      CBX    4 CA   CGX HBX1 HBX2
CONECT      CGX    4 CBX  FGX  CDX  HGX
CONECT      FGX    1 CGX
CONECT      CDX    4 CGX  N   HDX1 HDX2
CONECT      N      3 CA   CDX  HT1
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT      HGX    1 CGX
CONECT     HDX1    1 CDX
CONECT     HDX2    1 CDX
CONECT      HT1    1 N
CONECT      HXT    1 OXT
END   
HET    4FB             17
HETNAM     4FB (4S)-4-FLUORO-L-PROLINE
FORMUL      4FB    C5 H8 F1 N1 O2

RESIDUE   4FC     25
CONECT      C1     3 C2   C6   HA1
CONECT      C2     3 C1   C3   F1
CONECT      C3     3 C2   C4   HA2
CONECT      C4     3 C3   C5   HB1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   HB2
CONECT      C7     3 C8   C12  HC2
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  HC1
CONECT      C10    3 C9   C11  HD2
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  HD1
CONECT      F1     1 C2
CONECT      C13    3 C11  O1   O2
CONECT      O1     2 C13  HO1
CONECT      O2     1 C13
CONECT      HA1    1 C1
CONECT      HA2    1 C3
CONECT      HB1    1 C4
CONECT      HB2    1 C6
CONECT      HC2    1 C7
CONECT      HC1    1 C9
CONECT      HD2    1 C10
CONECT      HD1    1 C12
CONECT      HO1    1 O1
END   
HET    4FC             25
HETNAM     4FC 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID
FORMUL      4FC    C13 H9 F1 O2

RESIDUE   4FP     30
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C14
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C12  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C7   C11 H121 H122
CONECT      C13    3 C5   C14  H13
CONECT      C14    3 C2   C13  H14
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    4FP             30
HETNAM     4FP 4-(4-FLUOROBENZYL)PIPERIDINE
FORMUL      4FP    C12 H16 F1 N1

RESIDUE   4FW     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  F
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      F      1 CE3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    4FW             27
HETNAM     4FW 4-FLUOROTRYPTOPHANE
FORMUL      4FW    C11 H11 F1 N2 O2

RESIDUE   4GP     30
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   C8   O7
CONECT      C8     3 C7   O8   O9
CONECT      O7     1 C7
CONECT      O8     2 C8   HO8
CONECT      O9     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HO8    1 O8
END   
HET    4GP             30
HETNAM     4GP N-(BETA-D-GLUCOPYRANOSYL)OXAMIC ACID
FORMUL      4GP    C8 H13 N1 O8

RESIDUE   4HA     18
CONECT      OA     2 CB   HA
CONECT      CB     4 OA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      HA     1 OA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
END   
HET    4HA             18
HETNAM     4HA 4-HYDROXYBUTAN-1-AMINIUM
FORMUL      4HA    C4 H12 N1 O1 1+

RESIDUE   4HC     18
CONECT      CA     3 CA2  CA6  HA
CONECT      CA2    3 CA   OA2  OA3
CONECT      CA4    3 CA5  CD1  OA3
CONECT      CA5    3 CA4  CA6  CD4
CONECT      CA6    3 CA   CA5  OA6
CONECT      CD1    3 CA4  CD2  HD1
CONECT      CD2    3 CD1  CD3  HD2
CONECT      CD3    3 CD2  CD4  HD3
CONECT      CD4    3 CA5  CD3  HD4
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      OA6    2 CA6  HA6
CONECT      HA     1 CA
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HA6    1 OA6
END   
HET    4HC             18
HETSYN     4HC 4-HYDROXY-1-BENZOPYRAN-2-ONE; 4-HYDROXYCOUMARIN
HETNAM     4HC 4-HYDROXY-2H-CHROMEN-2-ONE
FORMUL      4HC    C9 H6 O3

RESIDUE   4HF     54
CONECT      C5     4 C4A  C6   H51  H52
CONECT      C4A    3 C5   C4   C8A
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C8A
CONECT      C8A    3 C4A  N1   N8
CONECT      N8     3 C8A  C7   HN8
CONECT      C7     4 N8   C6   H71  H72
CONECT      C6     4 C5   C7   C9   H6
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C3' H101 H102
CONECT      C3'    3 C10  S2'  C4'
CONECT      S2'    2 C3'  C1'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C1'  H5'
CONECT      C1'    3 S2'  C5'  C11
CONECT      C11    3 C1'  O11  N
CONECT      O11    1 C11
CONECT      N      3 C11  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OX1  OX2
CONECT      OX1    2 C    HX1
CONECT      OX2    1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN3    1 N3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN8    1 N8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HX1    1 OX1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
END   
HET    4HF             54
HETSYN     4HF 6R-2',5'-THIENYL-5,10-DIDEAZATETRAHYDROFOLIC ACID; LY30
HETSYN   2 4HF 9887
HETNAM     4HF N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPYRID
HETNAM   2 4HF O[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL)CARBONYL]-L-GLU
HETNAM   3 4HF TAMIC ACID
FORMUL      4HF    C19 H23 N5 O6 S1

RESIDUE   4HG     28
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   I1
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   N1   H7
CONECT      N1     2 C7   C8
CONECT      C8     3 N1   C9   C10
CONECT      C9     3 C5   C8   O1
CONECT      I1     1 C3
CONECT      O1     2 C9   HO1
CONECT      C10    3 C8   O3   N2
CONECT      C11    4 C12  N2  H111 H112
CONECT      C12    3 C11  O2   O4
CONECT      O2     2 C12  HO2
CONECT      O3     1 C10
CONECT      O4     1 C12
CONECT      N2     3 C10  C11  HN2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      HO1    1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO2    1 O2
CONECT      HN2    1 N2
END   
HET    4HG             28
HETNAM     4HG N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE
FORMUL      4HG    C12 H9 I1 N2 O4

RESIDUE   4HM     19
CONECT      C1     3 C2   C6   O10
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C4   O8
CONECT      O8     2 O7   H8
CONECT      O9     2 C2   C11
CONECT      O10    2 C1   H10
CONECT      C11    4 O9   HC1  HC2  HC3
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 O8
CONECT      H10    1 O10
CONECT      HC1    1 C11
CONECT      HC2    1 C11
CONECT      HC3    1 C11
END   
HET    4HM             19
HETNAM     4HM 4-HYDROPEROXY-2-METHOXY-PHENOL
FORMUL      4HM    C7 H8 O4

RESIDUE   4HP     19
CONECT      C8     3 O1   O2   C7
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      C7     4 C8   C1   H71  H72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C4   HO4
CONECT      HO2    1 O2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
END   
HET    4HP             19
HETNAM     4HP 4-HYDROXYPHENYLACETATE
FORMUL      4HP    C8 H8 O3

RESIDUE   4HT     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE3    3 CD2  OE3  CZ3
CONECT      OE3    2 CE3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 OE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT      HXT    1 OXT
END   
HET    4HT             28
HETNAM     4HT 4-HYDROXYTRYPTOPHAN
FORMUL      4HT    C11 H12 N2 O3

RESIDUE   4HX     46
CONECT      NO     3 O2   O3   NH1
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2'
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 NO   CZ  HNH1
CONECT      NH2    2 CZ  HNH2
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      N2'    3 C    O2'  CG'
CONECT      O2'    2 N2' HO2'
CONECT      N'     3 CA'  CD'  HN'
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 N1'  CA'  O'
CONECT      O'     1 C'
CONECT      CB'    4 CA'  CG' HB'1 HB'2
CONECT      CG'    4 N2'  CB'  CD'  HG'
CONECT      CD'    4 N'   CG' HD'1 HD'2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HO2'    1 O2'
CONECT      HN'    1 N'
CONECT      HA'    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HG'    1 CG'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
END   
HET    4HX             46
HETSYN     4HX 4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L-PROLI
HETSYN   2 4HX NE AMIDE
HETNAM     4HX (4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITH
HETNAM   2 4HX YL}AMINO)-L-PROLINAMIDE
FORMUL      4HX    C11 H22 N8 O5

RESIDUE   4HY     30
CONECT      C1     3 C3   C11  C13
CONECT      C2     3 C4   C12  O2
CONECT      C3     3 C1   C5  HC31
CONECT      C4     3 C2   C6  HC41
CONECT      C5     3 C3   C7   I1
CONECT      C6     3 C4   C8   I2
CONECT      C7     3 C5   C9   O2
CONECT      C8     3 C6   C10  O1
CONECT      C9     3 C7   C11  I3
CONECT      C10    3 C8   C12 H101
CONECT      C11    3 C1   C9  H111
CONECT      C12    3 C2   C10 H121
CONECT      C13    4 C1   C14 H131 H132
CONECT      C14    3 C13  O3   O4
CONECT      I1     1 C5
CONECT      I2     1 C6
CONECT      I3     1 C9
CONECT      O3     1 C14
CONECT      O2     2 C2   C7
CONECT      O1     2 C8  HO11
CONECT      O4     2 C14 HO41
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HO11    1 O1
CONECT     HO41    1 O4
END   
HET    4HY             30
HETNAM     4HY [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC
HETNAM   2 4HY  ACID
FORMUL      4HY    C14 H9 I3 O4

RESIDUE   4IG     59
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      O3     2 C9   C14
CONECT      C14    4 O3   C15  C22  H14
CONECT      C15    3 C14  N5   O4
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT      O4     1 C15
CONECT      C20    3 C21  C25  F2
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C14  C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  F1
CONECT      C25    3 C20  C24  H25
CONECT      F2     1 C20
CONECT      F1     1 C24
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    4IG             59
HETNAM     4IG (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLU
HETNAM   2 4IG OROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-
HETNAM   3 4IG ONE
FORMUL      4IG    C24 H25 F2 N5 O3

RESIDUE   4IN     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  N16  CD2
CONECT      N16    3 CE3 H161 H162
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO1
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      HO1    1 OXT
END   
HET    4IN             29
HETSYN     4IN 2-AMINO-3-(4-AMINO-1H-INDOL-3-YL)PROPANOIC ACID
HETNAM     4IN 4-AMINO-L-TRYPTOPHAN
FORMUL      4IN    C11 H13 N3 O2

RESIDUE   4IP     44
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   P3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   P5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HO2P
CONECT      O3P    2 P1  HO3P
CONECT      P3     4 O3   O4P  O5P  O6P
CONECT      O4P    1 P3
CONECT      O5P    2 P3  HO5P
CONECT      O6P    2 P3  HO6P
CONECT      P4     4 O4   O7P  O8P  O9P
CONECT      O7P    2 P4  HO7P
CONECT      O8P    2 P4  HO8P
CONECT      O9P    1 P4
CONECT      P5     4 O5   OPF  OPG  OPH
CONECT      OPF    2 P5  HOP1
CONECT      OPG    1 P5
CONECT      OPH    2 P5  HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
xxCONECT     HO5P    1 O5P
xxCONECT     HO6P    1 O6P
xxCONECT     HO7P    1 O7P
xxCONECT     HO8P    1 O8P
xxCONECT     HOP1    1 OPF
xxCONECT     HOP3    1 OPH
END   
HET    4IP             44
HETNAM     4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE
FORMUL      4IP    C6 H16 O18 P4

RESIDUE   4LG     80
CONECT      C1     4 O1   H11  H12 H13A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C33
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C10  C14  O6
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N1
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N1     3 C11  C15  C17
CONECT      C15    3 N1   C16  H15
CONECT      C16    3 C12  C15  H16
CONECT      C17    4 N1   C18 H171 H172
CONECT      C18    3 C17  O3   O4
CONECT      O3     2 C18  C19
CONECT      O4     1 C18
CONECT      C19    4 O3  H191 H192 H193
CONECT      C20    4 C21  N3   C24  H20
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22  HN2
CONECT      C22    4 N2   C23 H221 H222
CONECT      C23    3 C22  N3   O5
CONECT      N3     3 C20  C23  C26
CONECT      O5     1 C23
CONECT      C24    4 C20  O6  H241 H242
CONECT      O6     2 C9   C24
CONECT      C25    3 C26  C30  H25
CONECT      C26    3 N3   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O7
CONECT      C30    3 C25  C29  H30
CONECT      O7     2 C29  C31
CONECT      C31    4 O7   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 O2   C32 H331 H332
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN2    1 N2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    4LG             80
HETNAM     4LG METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}
HETNAM   2 4LG PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACET
HETNAM   3 4LG ATE
FORMUL      4LG    C33 H37 N3 O7

RESIDUE   4MB     23
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C4   C6   C9
CONECT      N1     3 C2   S11  HN1
CONECT      C2     3 C3   N1   C10
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C5   O7   O8
CONECT      C9     3 C5   C10  H9
CONECT      C12    4 S11 H121 H122 H123
CONECT      C10    3 C2   C9   H10
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      S11    4 N1   C12  O14  O13
CONECT      O14    1 S11
CONECT      O13    1 S11
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H10    1 C10
CONECT      HO8    1 O8
END   
HET    4MB             23
HETNAM     4MB 4-[(METHYLSULFONYL)AMINO]BENZOIC ACID
FORMUL      4MB    C8 H9 N1 O4 S1

RESIDUE   4MO      1
END   
HET    4MO              1
HETNAM     4MO MOLYBDENUM(IV) ION
FORMUL      4MO    Mo1 4+

RESIDUE   4MP     29
CONECT      O1     1 C1
CONECT      O2     1 C5
CONECT      O3     2 C9   C12
CONECT      N1     3 C1   C4   C5
CONECT      C1     3 O1   N1   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N1   C3   H41  H42
CONECT      C5     3 O2   N1   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 O3   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 O3  H121 H122 H123
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    4MP             29
HETSYN     4MP ANIRACETAM, 1-P-ANISOYL-2-PYRROLIDINONE
HETNAM     4MP 1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE
FORMUL      4MP    C12 H13 N1 O3

RESIDUE   4MR     56
CONECT      CAA    3 CAB  CAD  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAF    3 CAC  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAA  CAE  OAG
CONECT      OAG    2 CAD  CAJ
CONECT      CAJ    3 OAG  CAM  CAI
CONECT      CAM    3 CAJ  CAL  HAM
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAI  CAK  HAH
CONECT      CAK    3 CAL  CAH  CAY
CONECT      CAY    4 CAK  CAZ  CBD  NAX
CONECT      CAZ    3 CAY  OAS  NBA
CONECT      OAS    1 CAZ
CONECT      NBA    3 CAZ  CBF HNBA
CONECT      CBF    3 NBA  OBG  NBE
CONECT      OBG    1 CBF
CONECT      NBE    3 CBF  CBD HNBE
CONECT      CBD    3 CAY  NBE  OBH
CONECT      OBH    1 CBD
CONECT      NAX    3 CAY  CAR  CBC
CONECT      CAR    4 NAX  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  NAW HAQ1 HAQ2
CONECT      CBC    4 NAX  CBB HBC1 HBC2
CONECT      CBB    4 CBC  NAW HBB1 HBB2
CONECT      NAW    3 CAQ  CBB  CAV
CONECT      CAV    3 NAW  NAU  NAP
CONECT      NAU    2 CAV  CAT
CONECT      CAT    3 NAU  CAN  HAT
CONECT      CAN    3 CAT  CAO  HAN
CONECT      CAO    3 CAN  NAP  HAO
CONECT      NAP    2 CAV  CAO
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT     HNBA    1 NBA
CONECT     HNBE    1 NBE
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAT    1 CAT
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
END   
HET    4MR             56
HETNAM     4MR 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)P
HETNAM   2 4MR YRIMIDINE-2,4,6(2H,3H)-TRIONE
FORMUL      4MR    C24 H22 N6 O4

RESIDUE   4MV     20
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    4MV             20
HETNAM     4MV 4-METHYL VALERIC ACID
FORMUL      4MV    C6 H12 O2

RESIDUE   4MZ     12
CONECT      CG     3 ND1  CD2  C4
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      C4     4 CG   H41  H42  H43
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    4MZ             12
HETNAM     4MZ 4-METHYLIMIDAZOLE
FORMUL      4MZ    C4 H6 N2

RESIDUE   4NA     30
CONECT      C1     3 C2   C6   O28
CONECT      C2     3 C1   C3  CL27
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C9     3 C3   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C4   C11  H12
CONECT      C16    3 C11  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O26
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O26    2 C19  H26
CONECT     CL27    1 C2
CONECT      O28    2 C1   H28
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H26    1 O26
CONECT      H28    1 O28
END   
HET    4NA             30
HETNAM     4NA 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL
FORMUL      4NA    C16 H11 Cl1 O2

RESIDUE   4NC     16
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   HO7
CONECT      O8     2 C2   HO8
CONECT      N9     3 C4   O10  O11
CONECT      O10    1 N9
CONECT      O11    1 N9
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      HO8    1 O8
END   
HET    4NC             16
HETNAM     4NC 4-NITROCATECHOL
FORMUL      4NC    C6 H5 N1 O4

RESIDUE   4ND     35
CONECT      C1     3 O1   N5   N4
CONECT      O1     1 C1
CONECT      N5     3 C1   C3   C9
CONECT      C3     3 N5   C4   C8
CONECT      C4     3 C3   C5  HC41
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C5   C7  HC61
CONECT      C7     3 C6   C8  HC71
CONECT      C8     3 C3   C7  HC81
CONECT      C9     3 N5   C10  C14
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C9   C13 H141
CONECT      N4     3 C1   N3  HN41
CONECT      N3     3 N4   C15 HN31
CONECT      N2     3 C15 HN21 HN22
CONECT      N1     2 C15 HN11
CONECT      C15    3 N3   N2   N1
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     HN41    1 N4
CONECT     HN31    1 N3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
END   
HET    4ND             35
HETNAM     4ND N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE
FORMUL      4ND    C14 H15 N5 O1

RESIDUE   4NH     50
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C2     4 C1   C3   S1   C17
CONECT      C3     4 C2   N1   C16  H3
CONECT      N1     3 C3   C4   S2
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   S1   H51  H52
CONECT      S1     2 C2   C5
CONECT      S2     4 N1   O1   O2   C6
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      C6     3 S2   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O3     2 C9   C12
CONECT      C12    4 O3   C13 H121 H122
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    4 C14  N2  H151 H152
CONECT      N2     3 C15 HN21 HN22
CONECT      C16    3 C3   O4   N3
CONECT      O4     1 C16
CONECT      N3     3 C16  O5   HN3
CONECT      O5     2 N3   HO5
CONECT      C17    4 C2  H171 H172 H173
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      HO5    1 O5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    4NH             50
HETNAM     4NH 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROX
HETNAM   2 4NH Y-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
FORMUL      4NH    C17 H23 N3 O5 S2

RESIDUE   4NL     15
CONECT      C2     3 C3   C1   H1
CONECT      C6     3 C5   C1   H4
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C6   C4   H3
CONECT      C1     3 C2   C6   N1
CONECT      N1     3 C1   H6   H7
CONECT      O1     2 C4   H5
CONECT      H2     1 C3
CONECT      H6     1 N1
CONECT      H3     1 C5
CONECT      H5     1 O1
CONECT      H4     1 C6
CONECT      H1     1 C2
CONECT      H7     1 N1
END   
HET    4NL             15
HETNAM     4NL 4-AMINOPHENOL
FORMUL      4NL    C6 H7 N1 O1

RESIDUE   4NP     20
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     2 P    C1
CONECT      O2     1 P
CONECT      O3     2 P    HO3
CONECT      O4     2 P    HO4
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      N      3 C4   O5   O6
CONECT      O5     1 N
CONECT      O6     1 N
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
END   
HET    4NP             20
HETNAM     4NP 4-NITROPHENYL PHOSPHATE
FORMUL      4NP    C6 H6 N1 O6 P1

RESIDUE   4OC     41
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      CM2    4 O2' HM21 HM22 HM23
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 CM2  C2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   CM4  HN4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CM4    4 N4  HM41 HM42 HM43
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP3    1 OP3
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
xxCONECT     HOP2    1 OP2
END   
HET    4OC             41
HETNAM     4OC 4N,O2'-METHYLCYTIDINE-5'-MONOPHOSPHATE
FORMUL      4OC    C11 H18 N3 O8 P1

RESIDUE   4OX     31
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    3 C9   OT1  OT2
CONECT      OT1    2 C10  HT1
CONECT      OT2    1 C10
CONECT      O1     1 C1
CONECT      C1     3 O1   OH1  C2
CONECT      OH1    2 C1   HH1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     3 C3   C5   O4L
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      O4L    1 C4
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
xxCONECT      HT1    1 OT1
CONECT      HH1    1 OH1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
END   
HET    4OX             31
HETSYN     4OX 4-OXOSEBACIC ACID
HETNAM     4OX 4-OXODECANEDIOIC ACID
FORMUL      4OX    C10 H16 O5

RESIDUE   4PA     17
CONECT      CAI    3 OAD  CAC  OAH
CONECT      OAD    1 CAI
CONECT      CAC    4 CAI HAC1 HAC2 HAC3
CONECT      OAH    2 CAI  CAF
CONECT      CAF    4 OAH  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAA HAE1 HAE2
CONECT      CAA    4 CAE HAA1 HAA2 HAA3
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    4PA             17
HETNAM     4PA PROPYL ACETATE
FORMUL      4PA    C5 H10 O2

RESIDUE   4PB     19
CONECT      C1     3 C2   N    O1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   P    H41  H42
CONECT      N      3 C1   ON   HN
CONECT      O1     1 C1
CONECT      ON     2 N    HON
CONECT      P      4 C4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN     1 N
CONECT      HON    1 ON
END   
HET    4PB             19
HETNAM     4PB N-HYDROXY-4-PHOSPHONO-BUTANAMIDE
FORMUL      4PB    C4 H8 N1 O5 P1 2-

RESIDUE   4PC     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N17
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 N1   C5   H6
CONECT      C14    3 C5   C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    4 C15 H161 H162 H163
CONECT      N17    3 C4   C15  H17
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 N17
xxCONECT     HOP3    1 OP3
END   
HET    4PC             39
HETNAM     4PC 3-(2'-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL
HETNAM   2 4PC )-6-METHYL-3,7-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE
FORMUL      4PC    C12 H16 N3 O7 P1

RESIDUE   4PD     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H19
CONECT      C4     3 N3   C5   N17
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 N1   C5   H6
CONECT      C14    3 C5   C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    4 C15 H161 H162 H163
CONECT      N17    2 C4   C15
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H19    1 N3
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
xxCONECT     HOP3    1 OP3
END   
HET    4PD             39
HETNAM     4PD 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 4PD -6-METHYL-1,3-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE
FORMUL      4PD    C12 H16 N3 O7 P1

RESIDUE   4PE     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     2 C2   H2
CONECT      N3     2 C2   C4
CONECT      C5     3 C6   C14  C4
CONECT      C6     3 N1   C5   H6
CONECT      C14    3 C5   C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    4 C15 H161 H162 H163
CONECT      N17    2 C15  C4
CONECT      C4     3 N3   C5   N17
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H2     1 O2
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
xxCONECT     HOP3    1 OP3
END   
HET    4PE             39
HETNAM     4PE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 4PE -6-METHYL-3H-PYRROLO[2,3-D]PYRIMIDIN-2-OL
FORMUL      4PE    C12 H16 N3 O7 P1

RESIDUE   4PN     32
CONECT      C8     4 C9   N7   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N7  H121 H122
CONECT      N7     3 C8   C12  C4
CONECT      C4     4 N7   C5   C3   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N1   H61  H62
CONECT      N1     3 C6   C2   H1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C4   C2   H31  H32
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1     1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    4PN             32
HETNAM     4PN 4-PIPERIDINO-PIPERIDINE
FORMUL      4PN    C10 H20 N2

RESIDUE   4PP     53
CONECT      C1C    3 O2   O3   C1
CONECT      O2     1 C1C
CONECT      O3     2 C1C  HO3
CONECT      N1P    2 C2P  C6P
CONECT      C2P    3 N1P  C3P  H2P
CONECT      C3P    3 C2P  C4P  H3P
CONECT      C4P    3 C3P  C5P  N1
CONECT      C5P    3 C4P  C6P  H5P
CONECT      C6P    3 N1P  C5P  H6P
CONECT      N1     3 C4P  C4   H1N
CONECT      C1     4 C1C  C2   C4D  H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N1   C3   H41  H42
CONECT      N1A    2 C1A  HN1
CONECT      N2A    3 C1A HN21 HN22
CONECT      C1A    3 N1A  N2A  C5B
CONECT      C1D    3 C2D  C6D  H1D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C3D    3 C2D  C4D  H3D
CONECT      C4D    3 C1   C3D  C5D
CONECT      C5D    3 C4D  C6D  H5D
CONECT      C6D    3 C1D  C5D  C3B
CONECT      C1B    3 C2B  C6B  H1B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C6D  C2B  C4B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C1A  C4B  C6B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HO3    1 O3
CONECT      H2P    1 C2P
CONECT      H3P    1 C3P
CONECT      H5P    1 C5P
CONECT      H6P    1 C6P
CONECT      H1N    1 N1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN1    1 N1A
CONECT     HN21    1 N2A
CONECT     HN22    1 N2A
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H5D    1 C5D
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT      H6B    1 C6B
END   
HET    4PP             53
HETNAM     4PP (2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOI
HETNAM   2 4PP C ACID
FORMUL      4PP    C23 H24 N4 O2

RESIDUE   4PR     80
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   C19  H5
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   O1   O2
CONECT      O1     1 C6
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   C8   C10  H7
CONECT      C8     4 C7   N2   H81  H82
CONECT      N2     3 C8   C9   C13
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C7   C9   C11  C12
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 N2   O3   N3
CONECT      O3     1 C13
CONECT      N3     3 C13  C14  HN3
CONECT      C14    3 N3   C15  C17
CONECT      C15    3 C14  C16  N4
CONECT      C16    4 C15 H161 H162 H163
CONECT      N4     2 C15  O4
CONECT      O4     2 N4   C17
CONECT      C17    3 C14  O4   C18
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C5   O5   C20  H19
CONECT      O5     2 C19  HO5
CONECT      C20    3 C19  O6   N5
CONECT      O6     1 C20
CONECT      N5     3 C20  C21  HN5
CONECT      C21    4 N5   C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    3 C21  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      HO5    1 O5
CONECT      HN5    1 N5
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    4PR             80
HETNAM     4PR (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4
HETNAM   2 4PR -DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1
HETNAM   3 4PR R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE
FORMUL      4PR    C28 H41 N5 O6

RESIDUE   4PT     79
CONECT      O0F    2 C0E  C0L
CONECT      C0E    4 O0F  C0C H0E1 H0E2
CONECT      C0C    4 C0E  O0D  C0B  H0C
CONECT      O0D    2 C0C  C0G
CONECT      C0B    4 C0C  OP1 H0B1 H0B2
CONECT      OP1    2 C0B  P1
CONECT      P1     4 OP1  OP3  OP2  O1
CONECT      OP3    2 P1   HP3
CONECT      OP2    1 P1
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   C6   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   P3
CONECT      P3     4 O3   O11  O10  O12
CONECT      O11    2 P3   H11
CONECT      O10    2 P3   H10
CONECT      O12    1 P3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   OP5  OP6  OP4
CONECT      OP5    2 P4   HP5
CONECT      OP6    2 P4   HP6
CONECT      OP4    1 P4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   P5
CONECT      P5     4 O5   OP8  OP7  OP9
CONECT      OP8    2 P5   HP8
CONECT      OP7    2 P5   HP7
CONECT      OP9    1 P5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HB
CONECT      C0L    3 O0F  O0M  C0N
CONECT      O0M    1 C0L
CONECT      C0N    4 C0L  C0P H0N1 H0N2
CONECT      C0P    4 C0N  C0Q H0P1 H0P2
CONECT      C0Q    4 C0P H0Q1 H0Q2 H0Q3
CONECT      C0G    4 O0D  O0H  C0I  H0G
CONECT      O0H    2 C0G  H0H
CONECT      C0I    4 C0G  C0J H0I1 H0I2
CONECT      C0J    4 C0I  C0K H0J1 H0J2
CONECT      C0K    4 C0J H0K1 H0K2 H0K3
CONECT     H0E1    1 C0E
CONECT     H0E2    1 C0E
CONECT      H0C    1 C0C
CONECT     H0B1    1 C0B
CONECT     H0B2    1 C0B
xxCONECT      HP3    1 OP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
xxCONECT      H11    1 O11
xxCONECT      H10    1 O10
CONECT      H4     1 C4
xxCONECT      HP5    1 OP5
xxCONECT      HP6    1 OP6
CONECT      H5     1 C5
xxCONECT      HP8    1 OP8
xxCONECT      HP7    1 OP7
CONECT      H6     1 C6
CONECT      HB     1 O6
CONECT     H0N1    1 C0N
CONECT     H0N2    1 C0N
CONECT     H0P1    1 C0P
CONECT     H0P2    1 C0P
CONECT     H0Q1    1 C0Q
CONECT     H0Q2    1 C0Q
CONECT     H0Q3    1 C0Q
CONECT      H0G    1 C0G
CONECT      H0H    1 O0H
CONECT     H0I1    1 C0I
CONECT     H0I2    1 C0I
CONECT     H0J1    1 C0J
CONECT     H0J2    1 C0J
CONECT     H0K1    1 C0K
CONECT     H0K2    1 C0K
CONECT     H0K3    1 C0K
END   
HET    4PT             79
HETSYN     4PT DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE
HETNAM     4PT (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(P
HETNAM   2 4PT HOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(
HETNAM   3 4PT 1-HYDROXYBUTOXY)PROPYL BUTYRATE
FORMUL      4PT    C17 H36 O22 P4

RESIDUE   4PY     49
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   N7   H5
CONECT      C6     4 C10  C2   H61  H62
CONECT      C8     3 C3   C11  H8
CONECT      C10    4 C6   C12  N13  H10
CONECT      C15    3 C17  O14  C16
CONECT      C17    3 C15  N19  H17
CONECT      C20    3 C22  C18  N23
CONECT      C21    3 C18  N19  H21
CONECT      C22    3 C20  C24  H22
CONECT      C24    3 C22  C26  C27
CONECT      C26    3 C24  C25  N28
CONECT      C1     3 C4   C2   C3
CONECT      C2     3 C5   C6   C1
CONECT      C3     3 C8   C1   N7
CONECT      N7     2 C5   C3
CONECT      C9     3 C4   C11  H9
CONECT      C11    4 C8   C9  H111 H112
CONECT      C12    4 C10  O14 H121 H122
CONECT      N13    3 C10 H131 H132
CONECT      O14    2 C15  C12
CONECT      C16    3 C15  C18  H16
CONECT      C18    3 C20  C21  C16
CONECT      N19    2 C17  C21
CONECT      N23    2 C20  C25
CONECT      C25    4 C26  N23 H251 H252
CONECT      C27    3 C24  N29  H27
CONECT      N28    2 C26  N29
CONECT      N29    2 C27  N28
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      H16    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
END   
HET    4PY             49
HETNAM     4PY (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN
HETNAM   2 4PY -5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
FORMUL      4PY    C22 H20 N6 O1

RESIDUE   4QB     68
CONECT      O37    1 C6
CONECT      C6     3 O37  O35  C7
CONECT      O35    2 C6   H35
CONECT      C7     4 C6   C28  H71  H72
CONECT      C28    4 C7   C18  N5   H28
CONECT      C18    3 C28  O33  H18
CONECT      O33    1 C18
CONECT      N5     3 C28  C16  HN5
CONECT      C16    3 N5   O34  C10
CONECT      O34    1 C16
CONECT      C10    4 C16  C9   C11  H10
CONECT      C9     4 C10  C31  H91  H92
CONECT      C31    4 C9  H311 H312 H313
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N4  H141 H142
CONECT      N4     3 C14  C19  HN4
CONECT      C19    3 N4   O36  C17
CONECT      O36    1 C19
CONECT      C17    3 C19  C20  C24
CONECT      C20    3 C17  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  N3
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C17  C23  H24
CONECT      N3     3 C22  C26  HN3
CONECT      C26    3 N3   N1   C27
CONECT      N1     2 C26  C30
CONECT      C27    3 C26  N2   H27
CONECT      N2     2 C27  C29
CONECT      C29    3 N2   C25  C30
CONECT      C25    3 C29  C8   H25
CONECT      C8     3 C25  C32  H8
CONECT      C30    3 N1   C29  C15
CONECT      C15    3 C30  C32  H15
CONECT      C32    3 C8   C15  H32
CONECT      H35    1 O35
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H28    1 C28
CONECT      H18    1 C18
CONECT      HN5    1 N5
CONECT      H10    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN4    1 N4
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN3    1 N3
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H32    1 C32
END   
HET    4QB             68
HETNAM     4QB 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HE
HETNAM   2 4QB XANOYLAMINO}-4-OXO-BUTYRIC ACID
FORMUL      4QB    C27 H31 N5 O5

RESIDUE   4QC     65
CONECT      C1     3 C2   C    C6
CONECT      C2     3 C1   O2   N1
CONECT      C3     3 C    C4   H3
CONECT      C7     3 C8   C10  N3
CONECT      C8     3 C7   C9   C24
CONECT      C9     3 C8   C13  N2
CONECT      C10    4 C7   F    F1   F2
CONECT      C11    4 C25  N7  H111 H112
CONECT      C12    4 C24  N4  H121 H122
CONECT      C13    3 C9   O1   N4
CONECT      C14    3 C15  C19  N4
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 N7  H201 H202 H203
CONECT      C21    3 C22  C27  H21
CONECT      C22    3 C21  C28  H22
CONECT      C24    4 C8   C12 H241 H242
CONECT      C27    3 C21  C17  C25
CONECT      F      1 C10
CONECT      F1     1 C10
CONECT      F2     1 C10
CONECT      O1     1 C13
CONECT      N2     3 C9   N3   C5
CONECT      N3     2 C7   N2
CONECT      N4     3 C12  C13  C14
CONECT      C      3 C1   C3   H
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N2   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C17    3 C16  C27  C18
CONECT      C18    3 C19  C17  H18
CONECT      C25    3 C11  C27  C29
CONECT      N7     3 C11  C20  C23
CONECT      C23    4 N7  H231 H232 H233
CONECT      O2     1 C2
CONECT      N1     3 C2  HN11 HN12
CONECT      C28    3 C22  C29  H28
CONECT      C29    3 C25  C28  H29
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H      1 C
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    4QC             65
HETNAM     4QC 3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3-
HETNAM   2 4QC (TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]
HETNAM   3 4QC PYRIDIN-1-YL]BENZAMIDE
FORMUL      4QC    C29 H26 F3 N5 O2

RESIDUE   4RR     41
CONECT      O3     1 C2
CONECT      C2     3 O3   C1   N4
CONECT      C1     4 C2   C6  H11A  H12
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C1   C5   C7   H6
CONECT      C7     3 C6   C8   C20
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C16  O10
CONECT      C16    3 C9   C19  O17
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C7   C19  H20
CONECT      O17    2 C16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12  C15  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C11  C14 H151 H152
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H6     1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN4    1 N4
CONECT     H11A    1 C1
CONECT      H12    1 C1
END   
HET    4RR             41
HETSYN     4RR (R)-ROLIPRAM
HETNAM     4RR (4R)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2
HETNAM   2 4RR -ONE
FORMUL      4RR    C16 H21 N1 O3

RESIDUE   4SC     36
CONECT      P      3 OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  S4'  C3'  H4'
CONECT      S4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 S4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     4 C4   C6   C5M  H5
CONECT      C6     4 N1   C5   H61  H62
CONECT      C5M    4 C5   H71  H72  H73
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
END   
HET    4SC             36
HETNAM     4SC 4'-THIO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE GROUP
FORMUL      4SC    C10 H16 N3 O5 P1 S1

RESIDUE   4SP     50
CONECT      C2     3 N1   N3   N2
CONECT      C8     3 N7   N9   H8
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  S23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N26    3 S23 H261 H262
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C8   C5
CONECT      N9     3 C8   C4   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      S23    4 C20  N26  O24  O25
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H9     1 N9
CONECT      H2     1 N2
CONECT      H18    1 C18
END   
HET    4SP             50
HETNAM     4SP O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE
FORMUL      4SP    C18 H22 N6 O3 S1

RESIDUE   4SR     41
CONECT      O15    1 C14
CONECT      C14    3 O15  C16  N13
CONECT      C16    4 C14  C11 H161 H162
CONECT      C11    4 C16  C12  C10  H11
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C14  C12  H13
CONECT      C10    3 C11  C17  C9
CONECT      C17    3 C10  C18  H17
CONECT      C18    3 C17  C1   H18
CONECT      C1     3 C18  O19  C2
CONECT      O19    2 C1   C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      C2     3 C1   C9   O3
CONECT      C9     3 C10  C2   H9
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5   C8   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C4   C7   H81  H82
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    4SR             41
HETSYN     4SR (S)-ROLIPRAM
HETNAM     4SR (4S)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2
HETNAM   2 4SR -ONE
FORMUL      4SR    C16 H21 N1 O3

RESIDUE   4ST     65
CONECT      CAB    4 OAQ HAB1 HAB2 HAB3
CONECT      OAQ    2 CAB  CBF
CONECT      CBF    4 OAQ  CBD  CBI  HBF
CONECT      CBD    4 CBF  NAO  CAN  HBD
CONECT      NAO    3 CBD  CAA  HNO
CONECT      CAA    4 NAO HAA1 HAA2 HAA3
CONECT      CAN    4 CBD  CBE HAN1 HAN2
CONECT      CBE    4 CAN  OAR  NBG  HBE
CONECT      OAR    2 CBE  CBI
CONECT      CBI    4 CBF  OAR  CAC  NBH
CONECT      CAC    4 CBI HAC1 HAC2 HAC3
CONECT      NBH    3 CBI  CAY  CBC
CONECT      CAY    3 NBH  CAH  CAX
CONECT      CAH    3 CAY  CAF  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAX  HAG
CONECT      CAX    3 CAY  CAG  CBA
CONECT      CBA    3 CAX  CBC  CAU
CONECT      CBC    3 NBH  CBA  CBB
CONECT      CBB    3 CBC  NBG  CAZ
CONECT      NBG    3 CBE  CBB  CAV
CONECT      CAV    3 NBG  CAL  CAT
CONECT      CAL    4 CAV  CAJ HAL1 HAL2
CONECT      CAJ    4 CAL  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  CAK HAI1 HAI2
CONECT      CAK    4 CAI  CAT HAK1 HAK2
CONECT      CAT    3 CAV  CAK  CAZ
CONECT      CAZ    3 CBB  CAT  CAW
CONECT      CAW    3 CAZ  CAU  CAS
CONECT      CAU    3 CBA  CAW  CAM
CONECT      CAM    4 CAU  NAP HAM1 HAM2
CONECT      NAP    3 CAM  CAS  HAP
CONECT      CAS    3 CAW  NAP  OAD
CONECT      OAD    1 CAS
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HBF    1 CBF
CONECT      HBD    1 CBD
CONECT      HNO    1 NAO
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HBE    1 CBE
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAP    1 NAP
END   
HET    4ST             65
HETSYN     4ST AFN941
HETNAM     4ST 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE
FORMUL      4ST    C28 H30 N4 O3

RESIDUE   4SU     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   S4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      S4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    4SU             34
HETNAM     4SU 4-THIOURIDINE-5'-MONOPHOSPHATE
FORMUL      4SU    C9 H13 N2 O8 P1 S1

RESIDUE   4TA     76
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C5     3 C5M  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C6   C1B  C2
CONECT      C1B    4 N1   C2B  O4'  H1B
CONECT      C2B    4 C1B  C3B H2'1 H2'2
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  H1
CONECT      C4B    4 C3B  C5B  O4'  H4B
CONECT      C5B    4 C4B  O5' H5'1 H5'2
CONECT      O5'    2 C5B  PD
CONECT      PD     4 O5'  O2D  O1D  OCD
CONECT      O2D    1 PD
CONECT      O1D    1 PD
CONECT      OCD    2 PD   PC
CONECT      PC     4 OCD  O1C  O2C  OBC
CONECT      O1C    1 PC
CONECT      O2C    1 PC
CONECT      OBC    2 PC   PB
CONECT      PB     4 OBC  O2B  O1B  OAB
CONECT      O2B    1 PB
CONECT      O1B    1 PB
CONECT      OAB    2 PB   PA
CONECT      PA     4 OAB  O1A  O2A  OA
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      OA     2 PA   C5'
CONECT      C5'    4 OA   C4'  H5B  H5D
CONECT      C4'    4 C5'  O1'  C3'  H4'
CONECT      O1'    2 C4'  C1'
CONECT      C1'    4 O1'  C2'  N9A  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      O4'    2 C1B  C4B
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 C5   N3   O4
CONECT      O4     1 C4
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H1B    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H3B    1 C3B
CONECT      H1     1 O3B
CONECT      H4B    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H5B    1 C5'
CONECT      H5D    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      HN3    1 N3
END   
HET    4TA             76
HETNAM     4TA P1-(5'-ADENOSYL)P4-(5'-(2'-DEOXY-THYMIDYL))TETRAPHOSPHA
HETNAM   2 4TA TE
FORMUL      4TA    C20 H25 N7 O20 P4 4-

RESIDUE   4TB     21
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      C6     4 C2   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O1   O2
CONECT      O1     2 C9   HO1
CONECT      O2     1 C9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO1    1 O1
END   
HET    4TB             21
HETNAM     4TB 4-(2-THIENYL)BUTYRIC ACID
FORMUL      4TB    C8 H10 O2 S1

RESIDUE   4TC     80
CONECT      O1G    2 PG   H1G
CONECT      PG     4 O1G  O3G  O3P  C3B
CONECT      O3G    1 PG
CONECT      O3P    2 PG   P
CONECT      P      4 O3P  O5U  O2P  O1P
CONECT      O5U    2 P    C5U
CONECT      C5U    4 O5U  C4U H5U1 H5U2
CONECT      C4U    4 C5U  O4U  C3U  H4U
CONECT      O4U    2 C4U  C1U
CONECT      C1U    4 O4U  N1V  C2U  H1U
CONECT      N1V    3 C1U  C2V  C6V
CONECT      C2V    3 N1V  O2V  N3V
CONECT      O2V    1 C2V
CONECT      N3V    3 C2V  C4V  H3V
CONECT      C4V    3 N3V  O4V  C5V
CONECT      O4V    1 C4V
CONECT      C5V    3 C4V  C6V  H5V
CONECT      C6V    3 N1V  C5V  H6V
CONECT      C2U    4 C1U  O2U  C3U  H2U
CONECT      O2U    2 C2U  HA
CONECT      C3U    4 C4U  C2U  O3U  H3U
CONECT      O3U    2 C3U  HB
CONECT      O2P    1 P
CONECT      O1P    2 P    H1P
CONECT      C3B    4 PG   PB  H3B1 H3B2
CONECT      PB     4 C3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O2A  O1A  O5'
CONECT      O2A    1 PA
CONECT      O1A    2 PA   H1A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HC
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HD
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H5U1    1 C5U
CONECT     H5U2    1 C5U
CONECT      H4U    1 C4U
CONECT      H3U    1 C3U
CONECT      H1U    1 C1U
CONECT      H2U    1 C2U
CONECT      H6V    1 C6V
CONECT      H3V    1 N3V
CONECT      H5V    1 C5V
CONECT      HA     1 O2U
CONECT      HB     1 O3U
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HC     1 O3'
CONECT      H2'    1 C2'
CONECT      HD     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
xxCONECT      H1P    1 O1P
xxCONECT      H1A    1 O1A
xxCONECT      H2B    1 O2B
xxCONECT      H1G    1 O1G
END   
HET    4TC             80
HETNAM     4TC P1-(5'-ADENOSINE)P4-(5'-URIDINE)-BETA,GAMMA-METHYLENE T
HETNAM   2 4TC ETRAPHOSPHATE
FORMUL      4TC    C20 H29 N7 O20 P4

RESIDUE   4TP     23
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB   OP4 HG21 HG22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OP4    2 CG2  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HXT    1 OXT
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    4TP             23
HETNAM     4TP 4-HYDROXY-L-THREONINE-5-MONOPHOSPHATE
FORMUL      4TP    C4 H10 N1 O7 P1

RESIDUE   4TR     40
CONECT      S1     4 O1   O2   O3   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   C1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 O3   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   BR
CONECT      C7     4 C4   N3   H71  H72
CONECT      C8     2 N2   C9
CONECT      N2     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N3
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N3     3 C7   C12  N6
CONECT      N4     2 N5   C15
CONECT      N5     2 N4   C17
CONECT      C17    3 N5   N6   H17
CONECT      N6     3 N3   C17  C15
CONECT      C15    3 N4   N6   H15
CONECT      BR     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H15    1 C15
END   
HET    4TR             40
HETSYN     4TR 4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4
HETSYN   2 4TR H-[1,2,4]-TRIAZOLE
HETNAM     4TR 2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO
HETNAM   2 4TR ]METHYL}PHENYL SULFAMATE
FORMUL      4TR    C16 H13 Br1 N6 O3 S1

RESIDUE   4TZ     40
CONECT      S2     4 O1   O2   O3   N1
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      O3     2 S2   C14
CONECT      N1     3 S2  HN11 HN12
CONECT      N2     3 N3   C3   C10
CONECT      N3     3 N2   C1   C2
CONECT      N4     2 N5   C1
CONECT      N5     2 N4   C2
CONECT      N6     1 C9
CONECT      C1     3 N3   N4   H1
CONECT      C2     3 N3   N5   H2
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     2 N6   C6
CONECT      C10    4 N2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O3   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    4TZ             40
HETSYN     4TZ 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4
HETSYN   2 4TZ ]-TRIAZOLE
HETNAM     4TZ 4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}
HETNAM   2 4TZ PHENYL SULFAMATE
FORMUL      4TZ    C16 H14 N6 O3 S1

RESIDUE   4UN     53
CONECT      O16    1 S13
CONECT      S13    4 O16  O14  O15  N8
CONECT      O14    1 S13
CONECT      O15    2 S13  H15
CONECT      N8     3 S13  C4   HN8
CONECT      C4     3 N8   C5   C1
CONECT      C5     3 C4   C2   H5
CONECT      C2     3 C5   C6   H2
CONECT      C6     3 C2   C3   C49
CONECT      C3     3 C6   C1   H3
CONECT      C1     3 C4   C3   H1
CONECT      C49    4 C6   C10 H491 H492
CONECT      C10    4 C49  C17  C18  C19
CONECT      C17    3 C10  N22  N23
CONECT      N22    2 C17  O29
CONECT      O29    2 N22  C27
CONECT      C27    3 O29  C28  N23
CONECT      C28    4 C27 H281 H282 H283
CONECT      N23    2 C17  C27
CONECT      C18    3 C10  N20  N21
CONECT      N20    2 C18  O25
CONECT      O25    2 N20  C26
CONECT      C26    3 O25  C24  N21
CONECT      C24    4 C26 H241 H242 H243
CONECT      N21    2 C18  C26
CONECT      C19    4 C10  C36 H191 H192
CONECT      C36    3 C19  C40  C41
CONECT      C40    3 C36  C43  H40
CONECT      C43    3 C40  C39  H43
CONECT      C39    3 C43  C42  H39
CONECT      C42    3 C39  C41  H42
CONECT      C41    3 C36  C42  H41
CONECT      H15    1 O15
CONECT      HN8    1 N8
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H40    1 C40
CONECT      H43    1 C43
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H41    1 C41
END   
HET    4UN             53
HETNAM     4UN {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROP
HETNAM   2 4UN YL]PHENYL}SULFAMIC ACID
FORMUL      4UN    C21 H21 N5 O5 S1

RESIDUE   501     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C42
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6  CL41
CONECT      C6     3 C1   C5   H6
CONECT      N10    3 C3   C11  H10
CONECT      C11    3 N10  N12  N15
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14  N16
CONECT      N14    3 C13  N15  C19
CONECT      N15    2 C11  N14
CONECT      N16    2 C13  C17
CONECT      C17    3 N16  C18  C37
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 N14  C18  N21
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C26 H231 H232
CONECT      C26    4 C23  C29 H261 H262
CONECT      C29    4 C26 H291 H292 H293
CONECT      C37    4 C17 H371 H372 H373
CONECT     CL41    1 C5
CONECT      C42    4 C2  H421 H422 H423
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H10    1 N10
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    501             45
HETNAM     501 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TR
HETNAM   2 501 IAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE
FORMUL      501    C17 H21 Cl1 N6

RESIDUE   509     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   S1
CONECT      C8     3 C7   C9   BR1
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   S1   C11
CONECT      S1     2 C7   C10
CONECT      C11    3 C10  O1   O2
CONECT      O1     1 C11
CONECT      O2     2 C11  HO2
CONECT      O3     2 C9   C12
CONECT      C12    4 O3   C13 H121 H122
CONECT      C13    3 C12  O4   O5
CONECT      O4     1 C13
CONECT      O5     2 C13  HO5
CONECT      BR1    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO5    1 O5
END   
HET    509             29
HETNAM     509 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYL
HETNAM   2 509 IC ACID
FORMUL      509    C13 H9 Br1 O5 S1

RESIDUE   512     19
CONECT      C1     3 C2   S3   H1
CONECT      C2     3 C1   C5  BR19
CONECT      S3     2 C1   C4
CONECT      C4     3 S3   C5   C6
CONECT      C5     3 C2   C4   O8
CONECT      C6     3 C4   O7   O14
CONECT      O7     1 C6
CONECT      O8     2 C5   C9
CONECT      C9     4 O8   C10  H91  H92
CONECT      C10    3 C9   O13  O15
CONECT      O13    1 C10
CONECT      O14    2 C6  HO14
CONECT      O15    2 C10 HO15
CONECT     BR19    1 C2
CONECT      H1     1 C1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HO14    1 O14
xxCONECT     HO15    1 O15
END   
HET    512             19
HETNAM     512 4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
FORMUL      512    C7 H5 Br1 O5 S1

RESIDUE   514     31
CONECT      O1     1 C19
CONECT      C2     3 N4   N12  C15
CONECT      N3     2 N4   C14
CONECT      N4     2 C2   N3
CONECT      C5     3 C6   C7   C8
CONECT      C6     3 C5   C9   H6
CONECT      C7     3 C5   C10  H7
CONECT      C8     3 C5   O11  N12
CONECT      C9     3 C6   C13  H9
CONECT      C10    3 C7   C13  H10
CONECT      O11    1 C8
CONECT      N12    2 C2   C8
CONECT      C13    3 C9   C10  H13
CONECT      C14    3 N3   C15  C18
CONECT      C15    3 C2   C14  C16
CONECT      C16    3 C15  N17  H16
CONECT      N17    3 C16  C18  C19
CONECT      C18    4 C14  N17 H181 H182
CONECT      C19    3 O1   N17  C20
CONECT      C20    4 C19 H201 H202 H203
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    514             31
HETNAM     514 (3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-C
HETNAM   2 514 ]PYRAZOL-5-IUM
FORMUL      514    C14 H11 N4 O2 1+

RESIDUE   515     90
CONECT      C1     3 C2   C6   C16
CONECT      C2     3 C1   C3   N4
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C19
CONECT      N4     3 C2   C8   C26
CONECT      C9     4 N1   C11  C7   H91
CONECT      N1     3 C9   C10  H1
CONECT      C10    3 N1   O4   C23
CONECT      C11    3 C9   N2   O8
CONECT      N2     3 C11  C12  H2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C14    4 O1   C20 H141 H142
CONECT      C15    4 C13  C20 H151 H152
CONECT      O1     2 C14  C32
CONECT      O4     1 C10
CONECT      C23    4 C10 H231 H232 H233
CONECT      C8     3 N4   O5   C24
CONECT      O8     1 C11
CONECT      C7     4 C5   C9   H71  H72
CONECT      O5     1 C8
CONECT      C24    3 C8   O6   O2
CONECT      O6     1 C24
CONECT      C25    3 C26  C30  C31
CONECT      C26    3 N4   C25  C27
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C25  C29 H301
CONECT      O9     1 C31
CONECT      O10    2 C31  H10
CONECT      C31    3 C25  O9   O10
CONECT      C32    3 O1   C33  C37
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35  C41
CONECT      C35    3 C34  C36  C44
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O12
CONECT      O11    2 C38  H11
CONECT      O12    1 C38
CONECT      C16    3 C1   C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C6   C18 H191
CONECT      C20    4 C14  C15 H201 H202
CONECT      O2     2 C24  H21
CONECT      C41    3 C34  C42 H411
CONECT      C42    3 C41  C43 H421
CONECT      C43    3 C42  C44 H431
CONECT      C44    3 C35  C43 H441
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H91    1 C9
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
xxCONECT      H10    1 O10
CONECT     H331    1 C33
CONECT     H361    1 C36
xxCONECT      H11    1 O11
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 O2
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H441    1 C44
END   
HET    515             90
HETSYN     515 COMPOUND 23
HETNAM     515 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENY
HETNAM   2 515 L)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHT
HETNAM   3 515 HOIC ACID
FORMUL      515    C40 H37 N3 O10

RESIDUE   517     35
CONECT      N22    3 C24  C21 HN22
CONECT      C24    3 N22  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C21  H26
CONECT      C21    3 N22  C26  C19
CONECT      C19    4 C21  C20  C5   H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C5     3 C19  C7   C3
CONECT      C7     3 C5   C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C3     3 C5   O4   N1
CONECT      O4     1 C3
CONECT      N1     2 C3   C6
CONECT      C6     3 C7   N1   C11
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  N12
CONECT      N12    3 C9   C14 HN12
CONECT      C14    3 N12  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14 H161 H162
CONECT     HN22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    517             35
HETNAM     517 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL
HETNAM   2 517 }UREA
FORMUL      517    C15 H14 N4 O2

RESIDUE   521     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   S1
CONECT      N1     3 C9   C11  S2
CONECT      N2     3 C12  S2   HN2
CONECT      C9     3 N1   C8   C10
CONECT      C8     3 C7   C9   CL1
CONECT      C10    3 C9   S1   H10
CONECT      S1     2 C7   C10
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    3 N2   C11  O1
CONECT      O1     1 C12
CONECT      S2     4 N1   N2   O2   O3
CONECT      O2     1 S2
CONECT      O3     1 S2
CONECT      CL1    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    521             29
HETNAM     521 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-
HETNAM   2 521 ONE 1,1-DIOXIDE
FORMUL      521    C12 H9 Cl1 N2 O3 S2

RESIDUE   523     48
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HO2G
CONECT      O3G    2 PG  HO3G
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
xxCONECT     HO2G    1 O2G
xxCONECT     HO3G    1 O3G
END   
HET    523             48
HETSYN     523 5-METHYL-2'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
HETNAM     523 2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHAT
HETNAM   2 523 E)
FORMUL      523    C10 H19 N3 O13 P3 1+

RESIDUE   529     44
CONECT      N1     3 C2   C5   C21
CONECT      C2     4 N1   C3   H2   H21
CONECT      C3     4 C2   N4   H3   H31
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N1   N4   O24
CONECT      N6     2 N7   C10
CONECT      N7     2 N6   C8
CONECT      C8     3 N7   C9   N14
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N6   C9   C11
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C11  C12 H131 H132
CONECT      N14    2 C8   C15
CONECT      C15    3 N14  C16  O17
CONECT      C16    4 C15  C18  C25  H16
CONECT      O17    1 C15
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N1   C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      O24    1 C5
CONECT      C25    4 C16 H251 H252 H253
CONECT      H2     1 C2
CONECT      H21    1 C2
CONECT      H3     1 C3
CONECT      H31    1 C3
CONECT      H4     1 N4
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    529             44
HETNAM     529 (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(
HETNAM   2 529 2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE
FORMUL      529    C18 H19 N5 O2

RESIDUE   52A     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      CB1    4 CA   CG1 HB11 HB12
CONECT      CB2    4 CA   NG2 HB21 HB22
CONECT      CG1    4 CB1  NG2  CD   HG1
CONECT      NG2    3 CB2  CG1 HNG2
CONECT      CD     3 CG1  OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HOXT    1 OXT
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG1    1 CG1
CONECT     HNG2    1 NG2
CONECT     HOE2    1 OE2
END   
HET    52A             22
HETSYN     52A 2R,4R-APDC
HETNAM     52A (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid
FORMUL      52A    C6 H10 N2 O4

RESIDUE   537     25
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C21
CONECT      C4     3 C3   C5   C20
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C11    3 C12  C16  C21
CONECT      C12    3 C11  C13  N24
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C20
CONECT      C20    3 C4   C16  O22
CONECT      C21    3 C3   C11  N23
CONECT      O22    1 C20
CONECT      N23    2 C21  N24
CONECT      N24    3 C12  N23  H24
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H24    1 N24
END   
HET    537             25
HETNAM     537 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE
FORMUL      537    C14 H8 N2 O1

RESIDUE   541     59
CONECT      C20    3 C1   C22  H20
CONECT      C1     3 C20  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C21  H3
CONECT      C21    3 C3   C22  C7
CONECT      C22    3 C20  C21  N1
CONECT      N1     2 C22  C5
CONECT      C4     4 C5   H41  H42  H43
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C21  C6   C8
CONECT      C8     4 C7   O2   H81  H82
CONECT      C9     3 O2   C10  C14
CONECT      O2     2 C8   C9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C16  C19 H151 H152
CONECT      C16    4 C12  C15  C17  C18
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O3   N3
CONECT      O3     1 C18
CONECT      C19    4 C15  N3  H191 H192
CONECT      C23    4 C24  C25  N3   H23
CONECT      C24    3 C23  N2   O4
CONECT      N2     3 C24  O1   HN2
CONECT      O1     2 N2   HO1
CONECT      O4     1 C24
CONECT      C25    4 C23 H251 H252 H253
CONECT      N3     3 C18  C19  C23
CONECT      H20    1 C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 C23
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    541             59
HETNAM     541 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN
HETNAM   2 541 -4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE
FORMUL      541    C25 H27 N3 O4

RESIDUE   543     28
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT      O4     3 CA  HO41 HO42
CONECT      O5     3 CA  HO51 HO52
CONECT      O6     3 CA  HO61 HO62
CONECT      C1     4 C2   O    H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      O      3 CA   C1   HO
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO     1 O
END   
HET    543             28
HETNAM     543 CALCIUM ION, 6 WATERS PLUS ETHANOL COORDINATED
FORMUL      543    C2 H18 Ca1 O7 2+

RESIDUE   544     68
CONECT      N      3 CA   C1A  HN
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ  HE11
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C3A
CONECT      C1A    3 N    C1F  C1B
CONECT      C1F    3 C1A  C1G H1F1
CONECT      C1B    4 C1A H1B1 H1B2 H1B3
CONECT      C1H    3 C1I  C1M  C1G
CONECT      C1I    3 C1H  C1J H1I1
CONECT      C1J    3 C1I  C1K H1J1
CONECT      C1K    3 C1J  C1L H1K1
CONECT      C1L    3 C1K  C1M H1L1
CONECT      C1M    3 C1H  C1L H1M1
CONECT      C1G    3 C1F  C1H  O1G
CONECT      O1G    1 C1G
CONECT      O3F    2 C3G  C3D
CONECT      C3G    3 O3F  N3H  C3I
CONECT      N3H    2 C3G  C3C
CONECT      C3C    3 N3H  C3D  C3B
CONECT      C3D    3 O3F  C3C  C3E
CONECT      C3E    4 C3D H3E1 H3E2 H3E3
CONECT      C3I    3 C3G  C3N  C3J
CONECT      C3N    3 C3I  C3M H3N1
CONECT      C3M    3 C3N  C3L H3M1
CONECT      C3L    3 C3M  C3K H3L1
CONECT      C3K    3 C3L  C3J H3K1
CONECT      C3J    3 C3I  C3K H3J1
CONECT      C3A    4 OH   C3B H3A1 H3A2
CONECT      C3B    4 C3C  C3A H3B1 H3B2
CONECT      O2     1 C
CONECT      O1     2 C   HO11
CONECT      C      3 CA   O2   O1
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE2
CONECT     H1F1    1 C1F
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT     H1I1    1 C1I
CONECT     H1J1    1 C1J
CONECT     H1K1    1 C1K
CONECT     H1L1    1 C1L
CONECT     H1M1    1 C1M
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3E3    1 C3E
CONECT     H3N1    1 C3N
CONECT     H3M1    1 C3M
CONECT     H3L1    1 C3L
CONECT     H3K1    1 C3K
CONECT     H3J1    1 C3J
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     HO11    1 O1
END   
HET    544             68
HETSYN     544 GW409544
HETNAM     544 2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-METH
HETNAM   2 544 YL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID
FORMUL      544    C31 H30 N2 O5

RESIDUE   545     66
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C12  H7
CONECT      C12    3 C7   C11  O13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C14
CONECT      C14    4 C9   C15 H141 H142
CONECT      C15    4 C14  C17  N16  H15
CONECT      C17    3 C15  N19  O18
CONECT      N19    3 C17  C20  H19
CONECT      C20    4 N19  C21  C6   H20
CONECT      C21    3 C20  O23  O22
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      O18    1 C17
CONECT      N16    3 C15 H161 H162
CONECT      O22    1 C21
CONECT      C6     4 C20  N5   C1   H6
CONECT      N5     3 C6   C4   O28
CONECT      C4     4 N5   C3   H41  H42
CONECT      C3     4 C4   C2   O32  H3
CONECT      C2     4 C3   C1   O29  C30
CONECT      C1     4 C6   C2   O64  H1
CONECT      O28    2 N5   H28
CONECT      O32    2 C3   H32
CONECT      O29    2 C2   H29
CONECT      C30    4 C2   O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      O64    2 C1   H64
CONECT      O13    2 C12  H13
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H6     1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H28    1 O28
CONECT      H32    1 O32
CONECT      H29    1 O29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
CONECT      H64    1 O64
CONECT      H13    1 O13
END   
HET    545             66
HETSYN     545 SB-243545
HETNAM     545 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-
HETNAM   2 545 TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC AC
HETNAM   3 545 ID BUTYL ESTER
FORMUL      545    C21 H33 N3 O9

RESIDUE   547     56
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   O9
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   N34
CONECT      C6     3 C1   C5   H6
CONECT      O9     2 C3   C10
CONECT      C10    3 O9   C11  C23
CONECT      C11    3 C4   C10  C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C23    3 C10  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      N34    3 C5   C35 HN34
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    4 C35  N39 H361 H362
CONECT      N39    3 C36  C42  C46
CONECT      C42    4 N39  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  C45 HN44
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    4 N39  C45 H461 H462
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HN34    1 N34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HN44    1 N44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
END   
HET    547             56
HETSYN     547 FURANOPYRIDINE 8
HETNAM     547 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDI
HETNAM   2 547 N-4-AMINE
FORMUL      547    C25 H26 N4 O1

RESIDUE   564     55
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C11  C9
CONECT      C11    3 C2   C10  H11
CONECT      C15    3 C16  C20  C14
CONECT      C16    4 C15  C17  C23  C24
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C25  C26
CONECT      C20    3 C15  C19  C21
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    4 C16 H241 H242 H243
CONECT      C25    4 C19 H251 H252 H253
CONECT      C26    4 C19 H261 H262 H263
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C13    3 C14  C22  C12
CONECT      C14    3 C15  C13  H14
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C13  C21  H22
CONECT      C12    3 C7   C13  O3
CONECT      O3     1 C12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    564             55
HETSYN     564 CD564
HETNAM     564 6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2-
HETNAM   2 564 CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID
FORMUL      564    C26 H26 O3

RESIDUE   565     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F10
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F9
CONECT      C6     3 C1   C5   F44
CONECT      F9     1 C5
CONECT      F10    1 C2
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    4 C11  C15  N20  H12
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  N19  O22
CONECT      N19    3 C16  C25  C30
CONECT      N20    3 C12 H201 H202
CONECT      O22    1 C16
CONECT      C25    4 N19  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29 HN28
CONECT      C29    3 N28  C30  O42
CONECT      C30    4 N19  C29  C37  H30
CONECT      C37    4 C30 H371 H372 H373
CONECT      O42    1 C29
CONECT      F44    1 C6
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     HN28    1 N28
CONECT      H30    1 C30
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    565             44
HETNAM     565 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]
HETNAM   2 565 -3-METHYL-1,4-DIAZEPAN-2-ONE
FORMUL      565    C16 H20 F3 N3 O2

RESIDUE   566     43
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   N19  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C15    3 C16  N19  O38
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C33  H17
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C3   C15  C18
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  N35
CONECT      C33    3 C17  N35  O37
CONECT      N35    3 C29  C33 HN35
CONECT      O37    1 C33
CONECT      O38    1 C15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HN35    1 N35
END   
HET    566             43
HETNAM     566 (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMI
HETNAM   2 566 DE
FORMUL      566    C17 H22 N2 O2

RESIDUE   568     85
CONECT      O1     2 C2   C5
CONECT      C2     4 O1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   N8   H3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 O1   C4   C6   H5
CONECT      C6     4 C5   O7  H6C1 H6C2
CONECT      O7     2 C6   H7
CONECT      N8     3 C3   C9   H8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   O12  C20  H11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C11  O21  C22  H20
CONECT      O21    2 C20  H21
CONECT      C22    4 C20  O23  C24  H22
CONECT      O23    2 C22  H23
CONECT      C24    4 C22  C25  O38  H24
CONECT      C25    3 C24  N26  O37
CONECT      N26    3 C25  C27  H26
CONECT      C27    4 N26  C28  C31  H27
CONECT      C28    4 C27  C29  O36  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C27  C30  C32
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      O36    2 C28  H36
CONECT      O37    1 C25
CONECT      O38    2 C24  C39
CONECT      C39    4 O38  C40 H391 H392
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H7     1 O7
CONECT      H8     1 N8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 O21
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT      H24    1 C24
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
END   
HET    568             85
HETNAM     568 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]
FORMUL      568    C34 H40 N2 O9

RESIDUE   570     71
CONECT      N      3 CA   C1A  HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C3A
CONECT      C1A    3 N    C1F  C1B
CONECT      C1F    3 C1A  C1E  C1G
CONECT      C1E    3 C1F  C1D  H1E
CONECT      C1D    3 C1E  C1C  H1D
CONECT      C1C    3 C1D  C1B  H1C
CONECT      C1B    3 C1A  C1C  H1B
CONECT      C1H    3 C1I  C1M  C1G
CONECT      C1I    3 C1H  C1J  H1I
CONECT      C1J    3 C1I  C1K  H1J
CONECT      C1K    3 C1J  C1L  H1K
CONECT      C1L    3 C1K  C1M  H1L
CONECT      C1M    3 C1H  C1L  H1M
CONECT      C1G    3 C1F  C1H  O1G
CONECT      O1G    1 C1G
CONECT      O3F    2 C3G  C3D
CONECT      C3G    3 O3F  N3H  C3I
CONECT      N3H    2 C3G  C3C
CONECT      C3C    3 N3H  C3D  C3B
CONECT      C3D    3 O3F  C3C  C3E
CONECT      C3E    4 C3D H3E1 H3E2 H3E3
CONECT      C3I    3 C3G  C3N  C3J
CONECT      C3N    3 C3I  C3M  H3N
CONECT      C3M    3 C3N  C3L  H3M
CONECT      C3L    3 C3M  C3K  H3L
CONECT      C3K    3 C3L  C3J  H3K
CONECT      C3J    3 C3I  C3K  H3J
CONECT      C3A    4 OH   C3B H3A1 H3A2
CONECT      C3B    4 C3C  C3A H3B1 H3B2
CONECT      O2     1 C
CONECT      O1     2 C    HO1
CONECT      C      3 CA   O2   O1
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      H1E    1 C1E
CONECT      H1D    1 C1D
CONECT      H1C    1 C1C
CONECT      H1B    1 C1B
CONECT      H1I    1 C1I
CONECT      H1J    1 C1J
CONECT      H1K    1 C1K
CONECT      H1L    1 C1L
CONECT      H1M    1 C1M
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3E3    1 C3E
CONECT      H3N    1 C3N
CONECT      H3M    1 C3M
CONECT      H3L    1 C3L
CONECT      H3K    1 C3K
CONECT      H3J    1 C3J
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT      HO1    1 O1
END   
HET    570             71
HETSYN     570 GI262570
HETNAM     570 2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OX
HETNAM   2 570 AZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID
FORMUL      570    C34 H30 N2 O5

RESIDUE   572     39
CONECT      O30    2 C14  H30
CONECT      C14    4 O30  C7  H141 H142
CONECT      C7     3 C14  N4   N3
CONECT      N4     2 C7   C2
CONECT      C2     3 N4   C5   N1
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   N3   H6
CONECT      N3     2 C7   C6
CONECT      N1     3 C2   C19  C18
CONECT      C19    4 N1   C15 H191 H192
CONECT      C15    4 C19  N17 H151 H152
CONECT      N17    3 C15  S28  C16
CONECT      S28    4 N17  O25  N22  O12
CONECT      O25    1 S28
CONECT      N22    3 S28  C13  C11
CONECT      C13    4 N22 H131 H132 H133
CONECT      C11    4 N22 H111 H112 H113
CONECT      O12    1 S28
CONECT      C16    4 N17  C18 H161 H162
CONECT      C18    4 N1   C16 H181 H182
CONECT      H30    1 O30
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    572             39
HETSYN     572 CP-166572, 2-HYDROXYMETHYL-4-(4-N,N-DIMETHYLAMINOSULFON
HETSYN   2 572 YL-1-PIPERAZINO)-PYRIMIDINE
HETNAM     572 4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZ
HETNAM   2 572 INE-1-SULFONAMIDE
FORMUL      572    C11 H19 N5 O3 S1

RESIDUE   577     43
CONECT      N2     3 C2   C5   HN2
CONECT      C2     3 N2   N1   C1
CONECT      N1     2 C2   C4
CONECT      C4     3 N1   C5   C13
CONECT      C5     3 N2   C4   C7
CONECT      C14    3 C7   C18  H14
CONECT      C7     3 C5   C14  C16
CONECT      C16    3 C7   C10  H16
CONECT      C10    3 C16  N5   H10
CONECT      N5     2 C10  C18
CONECT      C18    3 C14  N5   H18
CONECT      C15    3 C8   C19  H15
CONECT      C8     3 C15  C17  F1
CONECT      C17    3 C8   C11  H17
CONECT      C11    3 C17  C13  H11
CONECT      C13    3 C4   C11  C19
CONECT      C19    3 C15  C13  H19
CONECT      F1     1 C8
CONECT      C1     3 C2   C9   C6
CONECT      C9     3 C1   C3   H9
CONECT      C3     3 C9   C12  H3
CONECT      C12    3 C3   C20  S1
CONECT      C20    3 C12  C6   H20
CONECT      C6     3 C1   C20  H6
CONECT      S1     3 C12  O1   C21
CONECT      O1     1 S1
CONECT      C21    4 S1  H211 H212 H213
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H19    1 C19
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H20    1 C20
CONECT      H6     1 C6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    577             43
HETSYN     577 SB202190
HETNAM     577 4-[5-(4-FLUORO-PHENYL)-2-[4-METHANESULFINYL-PHENYL]-3H-
HETNAM   2 577 IMIDAZOL-4-YL]-PYRIDINE
FORMUL      577    C21 H16 F1 N3 O1 S1

RESIDUE   580     38
CONECT      C1     3 C2   C5   C16
CONECT      C2     3 C1   N3   C15
CONECT      N3     2 C2   N4
CONECT      N4     3 N3   C5   C6
CONECT      C5     3 C1   N4   C8
CONECT      C6     4 N4   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C5   C7   H81  H82
CONECT      C15    3 C2   C26  N30
CONECT      C16    3 C1   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  F34
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C26    3 C15  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  C35
CONECT      N30    2 C15  C29
CONECT      F34    1 C19
CONECT      C35    4 C29 H351 H352 H353
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    580             38
HETNAM     580 3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO
HETNAM   2 580 -4H-PYRROLO[1,2-B]PYRAZOLE
FORMUL      580    C18 H16 F1 N3

RESIDUE   587    143
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61 H62A
CONECT      C8     3 C9   N7   O3
CONECT      C9     3 C8   C10  O4
CONECT      C10    4 C9   C11  O5   O6
CONECT      C11    4 C10  C12  C35  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  O7   H13
CONECT      C14    4 C13  C15  O5   H14
CONECT      C15    4 C14  C16  O8   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C36  H17
CONECT      C18    4 C17  C19  O13  H18
CONECT      C19    3 C18  C20  C37
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22  C38  H21
CONECT      C22    3 C21  C23  O9
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  O10  H24
CONECT      C25    4 C24  C26  C41  H25
CONECT      C26    4 C25  C27  O1   H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    4 C28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  O11  H31
CONECT      C32    4 C31  C33  O12  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    4 C11 H351 H352 H353
CONECT      C36    4 C17 H361 H362 H363
CONECT      C37    4 C19 H371 H372 H373
CONECT      C38    4 C21  C39 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      C41    4 C25 H411 H412 H413
CONECT      C42    4 C27 H421 H422 H423
CONECT      C43    4 O7  H431 H432 H433
CONECT      C44    4 O8  H441 H442 H443
CONECT      C45    4 O11 H451 H452 H453
CONECT      C58    3 C59  C60  O12
CONECT      C59    3 C58  C62  H59
CONECT      C60    3 C58  C61  H60
CONECT      C61    3 C60  C63  C64
CONECT      C62    3 C59  C63  H62
CONECT      C63    3 C61  C62  N65
CONECT      C64    3 C61  C66  H64
CONECT      N65    3 C63  C66  C67
CONECT      C66    3 C64  N65  H66
CONECT      C67    4 N65 H671 H672 H673
CONECT      N7     3 C2   C6   C8
CONECT      O1     2 C1   C26
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C9
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      O7     2 C13  C43
CONECT      O8     2 C15  C44
CONECT      O9     1 C22
CONECT      O10    2 C24 HO10
CONECT      O11    2 C31  C45
CONECT      O12    2 C32  C58
CONECT      O13    2 C18 HO13
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H66    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
CONECT      HO6    1 O6
CONECT     HO10    1 O10
CONECT     HO13    1 O13
END   
HET    587            143
HETSYN     587 L-709,587
HETNAM     587 C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN
FORMUL      587    C52 H76 N2 O13

RESIDUE   588     73
CONECT      O6     2 C24  HO6
CONECT      C24    3 O6   O7   C8
CONECT      O7     1 C24
CONECT      C8     3 C24  O5   N4
CONECT      O5     1 C8
CONECT      N4     3 C8   C2   C26
CONECT      C2     3 N4   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C17
CONECT      C17    3 C1   C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  O1   N3
CONECT      O1     1 C19
CONECT      N3     3 C19 HN31 HN32
CONECT      C7     4 C5   C9   H71  H72
CONECT      C9     4 C7   N1   C11  H9
CONECT      N1     3 C9   S1   HN1
CONECT      S1     4 N1   O4   O2   C20
CONECT      O4     1 S1
CONECT      O2     1 S1
CONECT      C20    4 S1  H201 H202 H203
CONECT      C11    3 C9   O8   N2
CONECT      O8     1 C11
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C15    4 C13  C14 H151 H152
CONECT      C14    4 C15  C16 H141 H142
CONECT      C16    4 C14 H161 H162 H163
CONECT      C26    3 N4   C27  C25
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C25  H30
CONECT      C25    3 C26  C30  C31
CONECT      C31    3 C25  O9   O10
CONECT      O9     1 C31
CONECT      O10    2 C31  H10
CONECT      HO6    1 O6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
xxCONECT      H10    1 O10
END   
HET    588             73
HETSYN     588 COMPOUND 17
HETNAM     588 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-P
HETNAM   2 588 ENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACI
HETNAM   3 588 D
FORMUL      588    C27 H32 N4 O9 S1

RESIDUE   598     61
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   O9
CONECT      C4     3 C3   C5   S18
CONECT      C5     3 S1   C4   C20
CONECT      C6     3 C2   O7   O8
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
CONECT      O9     2 C3   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    3 C10  O14  O15
CONECT      O14    2 C11  H14
CONECT      O15    1 C11
CONECT      S18    2 C4   C19
CONECT      C19    3 S18  C20  C21
CONECT      C20    3 C5   C19  C24
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21  C23  N28
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C20  C23  H24
CONECT      N28    3 C22  C29  H28
CONECT      C29    4 N28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  S44
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      S44    4 N32  C45  O59  O60
CONECT      C45    4 S44  C46 H451 H452
CONECT      C46    3 C45  C49  C53
CONECT      C49    3 C46  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C46  C52  H53
CONECT      O59    1 S44
CONECT      O60    1 S44
CONECT      HO7    1 O7
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT      H14    1 O14
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
END   
HET    598             61
HETNAM     598 6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYM
HETNAM   2 598 ETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID
FORMUL      598    C25 H24 N2 O7 S3

RESIDUE   59A     38
CONECT      C2     4 O1   C3   C7   H2
CONECT      O1     2 C2   C3
CONECT      C3     4 C2   O1   C4   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C10  H5
CONECT      C6     3 C5   O5   OA
CONECT      O5     2 C6   HO5
CONECT      C10    4 C5   C12  C11  H10
CONECT      C12    4 C10  C13 H121 H122
CONECT      C11    4 C10 H111 H112 H113
CONECT      C13    4 C12 H131 H132 H133
CONECT      OA     1 C6
CONECT      C7     3 C2   O2   O3
CONECT      O2     1 C7
CONECT      O3     2 C7   C8
CONECT      C8     4 O3   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    59A             38
HETSYN     59A CA059, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L
HETSYN   2 59A -ISOLEUCINE
HETNAM     59A N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I
HETNAM   2 59A SOLEUCINE
FORMUL      59A    C12 H19 N1 O6

RESIDUE   5AA     44
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   C9   C10
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C9     4 N6   H91  H92  H93
CONECT      C10    4 N6  H101 H102 H103
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  N3'  H3'
CONECT      N3'    3 C3' H3'1 H3'2
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT     H3'1    1 N3'
CONECT     H3'2    1 N3'
END   
HET    5AA             44
HETSYN     5AA PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE
HETNAM     5AA N6-DIMETHYL-3'-AMINO-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      5AA    C12 H19 N6 O6 P1

RESIDUE   5AD     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      N9     3 C4   C8   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
END   
HET    5AD             31
HETNAM     5AD 5'-DEOXYADENOSINE
FORMUL      5AD    C10 H13 N5 O3

RESIDUE   5AF     73
CONECT      C1     4 C5   H2   H4   H3
CONECT      C5     4 C1   C8   H6   H7
CONECT      C8     4 C5   C9   N17  H16
CONECT      C9     4 C8   C10  H15  H14
CONECT      C10    4 C9   H11  H13  H12
CONECT      N17    3 C8   C19  H18
CONECT      C19    4 N17  N20  C23  H19
CONECT      N20    3 C19  H21  H22
CONECT      C23    3 C19  C28  C24
CONECT      C28    3 C23  C30  H29
CONECT      C30    3 C28  C32  H31
CONECT      C24    3 C23  C26  H25
CONECT      C26    3 C24  C32  H27
CONECT      C32    3 C30  C26  C33
CONECT      C33    3 C32  O38  C34
CONECT      O38    2 C33  C39
CONECT      C34    3 C33  C36  H35
CONECT      C36    3 C34  C39  H37
CONECT      C39    3 O38  C36  C40
CONECT      C40    3 C39  C45  C41
CONECT      C45    3 C40  C47  H46
CONECT      C47    3 C45  C49  H48
CONECT      C41    3 C40  C43  H42
CONECT      C43    3 C41  C49  H44
CONECT      C49    3 C47  C43  C50
CONECT      C50    4 C49  N51  N54  H50
CONECT      N51    3 C50  H52  H53
CONECT      N54    3 C50  C56  H55
CONECT      C56    4 N54  C65  C58  H57
CONECT      C65    4 C56  C68  H67  H66
CONECT      C68    4 C65  H70  H69  H71
CONECT      C58    4 C56  C61  H59  H60
CONECT      C61    4 C58  H64  H62  H63
CONECT      H2     1 C1
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H16    1 C8
CONECT      H15    1 C9
CONECT      H14    1 C9
CONECT      H11    1 C10
CONECT      H13    1 C10
CONECT      H12    1 C10
CONECT      H18    1 N17
CONECT      H19    1 C19
CONECT      H21    1 N20
CONECT      H22    1 N20
CONECT      H29    1 C28
CONECT      H31    1 C30
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H35    1 C34
CONECT      H37    1 C36
CONECT      H46    1 C45
CONECT      H48    1 C47
CONECT      H42    1 C41
CONECT      H44    1 C43
CONECT      H50    1 C50
CONECT      H52    1 N51
CONECT      H53    1 N51
CONECT      H55    1 N54
CONECT      H57    1 C56
CONECT      H67    1 C65
CONECT      H66    1 C65
CONECT      H70    1 C68
CONECT      H69    1 C68
CONECT      H71    1 C68
CONECT      H59    1 C58
CONECT      H60    1 C58
CONECT      H64    1 C61
CONECT      H62    1 C61
CONECT      H63    1 C61
END   
HET    5AF             73
HETNAM     5AF 2,5-BIS{[4-(3-PENTYL)DIAMINOMETHYL]PHENYL}FURAN
FORMUL      5AF    C28 H40 N4 O1

RESIDUE   5AM     84
CONECT      C1     4 C8   O2  H11A H12A
CONECT      C3     3 O2   N4   O14
CONECT      C7     3 N23  N20  C6
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C15    4 C16  C5  H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C22    3 N23  O21  C25
CONECT      N23    2 C7   C22
CONECT      N26    3 C27  C31  C25
CONECT      C27    4 N26  C28 H271 H272
CONECT      N29    3 C30  C32  C28
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT      C32    3 N29  C33  O34
CONECT      C33    4 C32  C35 H331 H332
CONECT      C35    4 C33  C36 H351 H352
CONECT      O2     2 C1   C3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 C15  N4   C6   H5
CONECT      O14    1 C3
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18 H191 H192
CONECT      N20    2 C7   O21
CONECT      O21    2 C22  N20
CONECT      O24    2 C6  HO24
CONECT      C25    4 C22  N26 H251 H252
CONECT      C28    4 C27  N29 H281 H282
CONECT      O34    1 C32
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  C39
CONECT      C38    3 C37  C40  H38
CONECT      C39    3 C37  C41  H39
CONECT      C40    3 C38  C42  H40
CONECT      C41    3 C39  C42  H41
CONECT      C42    3 C40  C41  H42
CONECT      C6     4 C7   C5   O24  H6
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT     HO24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H6     1 C6
END   
HET    5AM             84
HETNAM     5AM BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTA
HETNAM   2 5AM NOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL
HETNAM   3 5AM ]PENTYL}CARBAMATE
FORMUL      5AM    C31 H42 N6 O5

RESIDUE   5AN     14
CONECT      C4     3 C5   C3   HC4
CONECT      C5     3 C4   C6   F5
CONECT      C3     3 C4   C2   F3
CONECT      C6     3 C5   C1   HC6
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C6   C2   N
CONECT      N      3 C1   HN1  HN2
CONECT      F5     1 C5
CONECT      F3     1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC2    1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    5AN             14
HETNAM     5AN 3,5-DIFLUOROANILINE
FORMUL      5AN    C6 H5 F2 N1

RESIDUE   5AP     45
CONECT      CL2    1 C17
CONECT      C17    3 CL2  C16  C11
CONECT      C16    3 C17  C14  H16
CONECT      C14    3 C16  CL1  C13
CONECT      CL1    1 C14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C17  C12  C10
CONECT      C10    3 C11  C19  N9
CONECT      C19    3 C10  C20  C22
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20 H211 H212
CONECT      C22    3 C19  N23  N1
CONECT      N23    3 C22 H231 H232
CONECT      N9     2 C10  C2
CONECT      C2     3 N9   N1   C3
CONECT      N1     2 C22  C2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O25  C6
CONECT      O25    2 C5   C28
CONECT      C28    4 O25 H281 H282 H283
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O26
CONECT      C8     3 C3   C7   H8
CONECT      O26    2 C7   C29
CONECT      C29    4 O26 H291 H292 H293
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H4     1 C4
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    5AP             45
HETNAM     5AP 5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXY
HETNAM   2 5AP PHENYL)PYRIMIDIN-4-AMINE
FORMUL      5AP    C19 H18 Cl2 N4 O2

RESIDUE   5AS     43
CONECT      S      4 N1S  O2S  O3S  O5'
CONECT      N1S    3 S    C10  H1S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 N1S  C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      H1S    1 N1S
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    5AS             43
HETNAM     5AS 5'-O-(N-ETHYL-SULFAMOYL)ADENOSINE
FORMUL      5AS    C12 H18 N6 O6 S1

RESIDUE   5AT     32
CONECT      N5'    3 C5' HN51 HN52
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C7
CONECT      C7     4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 N5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     HN51    1 N5'
CONECT     HN52    1 N5'
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    5AT             32
HETNAM     5AT 5'-AMINO-5'-DEOXYTHYMIDINE
FORMUL      5AT    C10 H15 N3 O4

RESIDUE   5AX     29
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C4   C2   O3   H3
CONECT      N2     3 C7   C2   HN2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    5AX             29
HETNAM     5AX 2-(ACETYLAMINO)-1,5-ANHYDRO-2-DEOXY-D-GLUCITOL
FORMUL      5AX    C8 H15 N1 O5

RESIDUE   5BN     38
CONECT      N22    3 C21 H221 H222
CONECT      C21    4 N22  C20 H211 H212
CONECT      C20    4 C21  N19 H201 H202
CONECT      N19    3 C20  C7   H19
CONECT      C7     3 N19  C8   C4
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C15  N18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    3 C14  C17  H18
CONECT      C10    3 C9   C11  C5
CONECT      C11    3 C10  O13  N12
CONECT      O13    1 C11
CONECT      N12    3 C11  C6   H12
CONECT      C6     3 N12  C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   F    C4
CONECT      F      1 C3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C10  C6   C4
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H19    1 N19
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 N18
CONECT      H12    1 N12
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    5BN             38
HETNAM     5BN 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZ
HETNAM   2 5BN O[CD]INDOL-2(1H)-ONE
FORMUL      5BN    C17 H15 F1 N4 O1

RESIDUE   5BR     17
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    5BR             17
HETNAM     5BR 1-BROMOPENTANE
FORMUL      5BR    C5 H11 Br1

RESIDUE   5BU     34
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      BR     1 C5
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H6     1 C6
END   
HET    5BU             34
HETNAM     5BU 5-BROMO-URIDINE-5'-MONOPHOSPHATE
FORMUL      5BU    C9 H12 Br1 N2 O9 P1

RESIDUE   5CA     48
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HG
CONECT      C      3 CA   O    N3S
CONECT      O      1 C
CONECT      N3S    3 C    S    H3S
CONECT      S      4 N3S  O1S  O2S  O5'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 SG
CONECT      H3S    1 N3S
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    5CA             48
HETNAM     5CA 5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE
FORMUL      5CA    C13 H19 N7 O7 S2

RESIDUE   5CB     55
CONECT      O1     2 C20  H1
CONECT      CL2    1 C6
CONECT      CL3    1 C17
CONECT      C4     3 C5   C6   H4
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 CL2  C4   C8
CONECT      C7     3 C5   C9   S10
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C7   C8   C12
CONECT      S10    2 C7   C11
CONECT      C11    3 S10  C12  H11
CONECT      C12    3 C9   C11  C13
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  C16  O32
CONECT      C16    4 C15  N18 H161 H162
CONECT      C17    4 CL3  N18  C19 H117
CONECT      N18    3 C16  C17  C20
CONECT      C19    4 C17  N21  H19 H191
CONECT      C20    4 O1   N18  C22 H220
CONECT      N21    2 C19  C22
CONECT      C22    3 C20  N21  N23
CONECT      N23    3 C22  C24  H23
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C27 H251 H252
CONECT      C26    3 C27  C28  H26
CONECT      C27    3 C25  C26  N29
CONECT      C28    3 C26  C30  H28
CONECT      N29    2 C27  C31
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 N29  C30  H31
CONECT      O32    1 C15
CONECT      H1     1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H117    1 C17
CONECT      H19    1 C19
CONECT     H191    1 C19
CONECT     H220    1 C20
CONECT      H23    1 N23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    5CB             55
HETNAM     5CB N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OX
HETNAM   2 5CB O-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAM
HETNAM   3 5CB IDE
FORMUL      5CB    C22 H23 Cl2 N5 O2 S1

RESIDUE   5CD     31
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT      O2'    2 C2'  H2'
CONECT      C2'    4 O2'  C3'  C1'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  CL  H5'1 H5'2
CONECT      CL     1 C5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2'    1 O2'
CONECT      HA     1 C2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
END   
HET    5CD             31
HETNAM     5CD 5'-CHLORO-5'-DEOXYADENOSINE
FORMUL      5CD    C10 H12 Cl1 N5 O3

RESIDUE   5CG     32
CONECT     CL5'    1 C5'
CONECT      C5'    4CL5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    5CG             32
HETNAM     5CG 5'-CHLORO-5'-DEOXY-GUANOSINE
FORMUL      5CG    C10 H12 Cl1 N5 O4

RESIDUE   5CL     12
CONECT      C1     3 C2   C6   CL5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL4
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   CL2
CONECT      C6     3 C1   C5   CL3
CONECT      CL1    1 C4
CONECT      CL2    1 C5
CONECT      CL3    1 C6
CONECT      CL4    1 C3
CONECT      CL5    1 C1
CONECT      H2     1 C2
END   
HET    5CL             12
HETNAM     5CL 1,2,3,4,5-PENTACHLOROBENZENE
FORMUL      5CL    C6 H1 Cl5

RESIDUE   5CM     37
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    5CM             37
HETNAM     5CM 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      5CM    C10 H16 N3 O7 P1

RESIDUE   5CN     46
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C8   C11  H71  H72
CONECT      C8     4 C7   N1   H81  H82
CONECT      C9     4 C10  N1   H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C7   C10  C12  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C4   O1  H131 H132
CONECT      C14    3 C15  N2   O2
CONECT      C15    3 C14  C16  O3
CONECT      C16    3 C15  C17  H16
CONECT      C19    2 C18  N3
CONECT      C4     3 C3   C13  C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N2
CONECT      N1     3 C1   C8   C9
CONECT      O1     2 C13  HO1
CONECT      N2     3 C14  C6   HN2
CONECT      O2     1 C14
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  O3
CONECT      O3     2 C15  C18
CONECT      N3     1 C19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H17    1 C17
END   
HET    5CN             46
HETNAM     5CN 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-M
HETNAM   2 5CN ETHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE
FORMUL      5CN    C19 H21 N3 O3

RESIDUE   5CS     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CI     4 NI   CJ   CF   HI
CONECT      NI     3 CI   HN1 HN2A
CONECT      CJ     3 CI   OJ1  OJ2
CONECT      OJ1    2 CJ   HJ1
CONECT      OJ2    1 CJ
CONECT      CF     4 CI   OF   CE   HF
CONECT      OF     2 CF   NX
CONECT      NX     3 OF   CD   HX
CONECT      CD     4 SG   NX   CE   HD
CONECT      CE     4 CF   CD   HE3  HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HI     1 CI
CONECT      HN1    1 NI
CONECT     HN2A    1 NI
CONECT      HJ1    1 OJ1
CONECT      HF     1 CF
CONECT      HX     1 NX
CONECT      HD     1 CD
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HXT    1 OXT
END   
HET    5CS             32
HETNAM     5CS 2-AMINO-3-(CYSTEIN-S-YL)-ISOXAZOLIDIN-5-YL-ACETIC ACID
FORMUL      5CS    C8 H15 N3 O5 S1

RESIDUE   5DE     36
CONECT      O19    1 C15
CONECT      C15    3 O19  O16  C7
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C7     3 C15  C8   C5
CONECT      C8     3 C7   N10  C9
CONECT      N10    2 C8   N4
CONECT      C9     4 C8   H91  H92  H93
CONECT      C5     3 C7   C6   N4
CONECT      C6     4 C5   H61  H62  H63
CONECT      N4     3 N10  C5   C3
CONECT      C3     3 N4   C2   C11
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C13  H1
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  N14
CONECT      N14    3 C13 H141 H142
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    5DE             36
HETNAM     5DE 1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC
HETNAM   2 5DE  ACID ETHYL ESTER
FORMUL      5DE    C14 H17 N3 O2

RESIDUE   5DS     25
CONECT      C1     4 N1   H11  H12  H13
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     3 N1   S1   N2
CONECT      S1     2 C3   C4
CONECT      N2     2 C3   N3
CONECT      N3     2 N2   C4
CONECT      C4     3 S1   N3   C5
CONECT      C5     4 C4   N4   S2   H5
CONECT      N4     3 C5  HN41 HN42
CONECT      S2     4 C5   O2   O3   N5
CONECT      O2     1 S2
CONECT      O3     1 S2
CONECT      N5     3 S2  HN51 HN52
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    5DS             25
HETNAM     5DS (R)-1-AMINO-1-[5-(DIMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL]
HETNAM   2 5DS METHANESULFONAMIDE
FORMUL      5DS    C5 H11 N5 O2 S2

RESIDUE   5EA     50
CONECT      I1     1 C23
CONECT      C23    3 I1   C21  C19
CONECT      C21    3 C23  C16  H21
CONECT      C16    3 C21  C10  H16
CONECT      C19    3 C23  C15  H19
CONECT      C15    3 C19  F20  C10
CONECT      F20    1 C15
CONECT      C10    3 C16  C15  N5
CONECT      N5     3 C10  C2   HN5
CONECT      C2     3 N5   C6   C1
CONECT      C6     3 C2   F1   C11
CONECT      F1     1 C6
CONECT      C11    3 C6   F17  C9
CONECT      F17    1 C11
CONECT      C9     3 C11  C4   H9
CONECT      C4     3 C9   C1   H4
CONECT      C1     3 C2   C4   C3
CONECT      C3     3 C1   O7   N8
CONECT      O7     2 C3   C13
CONECT      C13    3 O7   N14  N18
CONECT      N14    2 C13  N8
CONECT      N8     2 C3   N14
CONECT      N18    3 C13  C22  H18
CONECT      C22    4 N18  C24 H221 H222
CONECT      C24    4 C22  N26 H241 H242
CONECT      N26    3 C24  C27  C28
CONECT      C27    4 N26  C29 H271 H272
CONECT      C29    4 C27  O31 H291 H292
CONECT      O31    2 C29  C30
CONECT      C30    4 O31  C28 H301 H302
CONECT      C28    4 N26  C30 H281 H282
CONECT      H21    1 C21
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      HN5    1 N5
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H18    1 N18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    5EA             50
HETNAM     5EA 5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL}
HETNAM   2 5EA -N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE
FORMUL      5EA    C20 H19 F3 I1 N5 O2

RESIDUE   5EE     35
CONECT      S19    4 O20  O21  N22  C24
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19  N1   H22
CONECT      C24    3 S19  S3   C30
CONECT      S3     2 C24  C27
CONECT      C27    3 S3   C29  H27
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C24  C29  H30
CONECT      C1     4 C2   C14  H11  H12
CONECT      C2     3 C1   C4   C3
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C8   C3   CL2
CONECT      C8     3 C5   C6   CL1
CONECT      CL1    1 C8
CONECT      N1     3 N22  C9   C7
CONECT      C9     3 N1   S1   S2
CONECT      C14    4 C1   C7   S1   H14
CONECT      C7     3 N1   C14  O1
CONECT      C3     3 C2   C6   H3
CONECT      S1     2 C9   C14
CONECT      S2     1 C9
CONECT      O1     1 C7
CONECT      CL2    1 C6
CONECT      H22    1 N22
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H14    1 C14
CONECT      H3     1 C3
END   
HET    5EE             35
HETNAM     5EE 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMI
HETNAM   2 5EE NO)-4-OXO-2-THIONOTHIAZOLIDINE
FORMUL      5EE    C14 H10 Cl2 N2 O3 S4

RESIDUE   5F1     30
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  F19 H5'1 H5'2
CONECT      F19    1 C5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    5F1             30
HETNAM     5F1 5'-FLUORO-2',5'-DIDEOXYADENOSINE
FORMUL      5F1    C10 H12 F1 N5 O2

RESIDUE   5FA     57
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O5'    2 C5'  PA
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O1G  O3G
CONECT      O2G    1 PG
CONECT      O1G    2 PG   H1G
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O3D
CONECT      O1D    1 PD
CONECT      O2D    2 PD   H2D
CONECT      O3D    2 PD   PE
CONECT      PE     4 O3D  O1E  O2E  O3E
CONECT      O1E    1 PE
CONECT      O2E    2 PE   H2E
CONECT      O3E    2 PE   H3E
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H1G    1 O1G
xxCONECT      H2D    1 O2D
xxCONECT      H2E    1 O2E
xxCONECT      H3E    1 O3E
END   
HET    5FA             57
HETNAM     5FA ADENOSINE-5'-PENTAPHOSPHATE
FORMUL      5FA    C10 H18 N5 O19 P5

RESIDUE   5FC     36
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C6   C4   C5A
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C5A    3 C5   O5A  H5A
CONECT      O5A    1 C5A
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5A    1 C5A
xxCONECT     HOP3    1 OP3
END   
HET    5FC             36
HETSYN     5FC 2'-DEOXY-5-FORMYLCYTIDINE-5'-MONOPHOSPHATE
HETNAM     5FC 5-FORMYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      5FC    C10 H14 N3 O8 P1

RESIDUE   5FD     33
CONECT      O2'    2 C2'  HO2
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4' H3''
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  F19 H5'1 H5'2
CONECT      F19    1 C5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     4 N7   C4   C6   H55
CONECT      C4     4 N9   C5   N3   H44
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   N6
CONECT      N6     2 C6   HN2
CONECT      HO2    1 O2'
CONECT      H2'    1 C2'
CONECT     H3''    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
CONECT      HC8    1 C8
CONECT      H55    1 C5
CONECT      H44    1 C4
CONECT      HC2    1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N6
END   
HET    5FD             33
HETNAM     5FD 5'-FLUORO-5'-DEOXYADENOSINE
FORMUL      5FD    C10 H14 F1 N5 O3

RESIDUE   5FE     96
CONECT      F6     1 C25
CONECT      C25    4 F6   F4   F5   C4
CONECT      F4     1 C25
CONECT      F5     1 C25
CONECT      C4     4 C25  C3   N5   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   CA
CONECT      CA     4 O1   HA1  HA2  HA3
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   O6   C7
CONECT      O6     1 C6
CONECT      C7     4 C6   C29  N8   H7
CONECT      C29    4 C7  H291 H292 H293
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O9   C10
CONECT      O9     1 C9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  H1
CONECT      C12    4 C11  C13  N14  H12
CONECT      C13    4 C12  F3   F2   F1
CONECT      F3     1 C13
CONECT      F2     1 C13
CONECT      F1     1 C13
CONECT      N14    3 C12  C15  H14
CONECT      C15    3 N14  O15  C16
CONECT      O15    1 C15
CONECT      C16    4 C15  C33  N17  H16
CONECT      C33    4 C16  C35  C34  H33
CONECT      C35    4 C33 H351 H352 H353
CONECT      C34    4 C33 H341 H342 H343
CONECT      N17    3 C16  C18  H17
CONECT      C18    3 N17  O18  C19
CONECT      O18    1 C18
CONECT      C19    4 C18  C36  N20  H19
CONECT      C36    4 C19  C38  C37  H36
CONECT      C38    4 C36 H381 H382 H383
CONECT      C37    4 C36 H371 H372 H373
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  O21  C22
CONECT      O21    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C39  C24  H23
CONECT      C39    4 C23 H391 H392 H393
CONECT      C24    4 C23 H241 H242 H243
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      HN8    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H1     1 O11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H16    1 C16
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H17    1 N17
CONECT      H19    1 C19
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H20    1 N20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    5FE             96
HETNAM     5FE 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDRO
HETNAM   2 5FE XY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BU
HETNAM   3 5FE TYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMIN
HETNAM   4 5FE O]-PENTANOIC ACID METHYL ESTER
FORMUL      5FE    C29 H47 F6 N5 O9

RESIDUE   5FP     93
CONECT      F6     1 C25
CONECT      C25    4 F6   F4   F5   C4
CONECT      F4     1 C25
CONECT      F5     1 C25
CONECT      C4     4 C25  C3   N5   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   HO2
CONECT      O1     1 C1
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   O6   C7
CONECT      O6     1 C6
CONECT      C7     4 C6   C29  N8   H7
CONECT      C29    4 C7  H291 H292 H293
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O9   C10
CONECT      O9     1 C9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  H1
CONECT      C12    4 C11  C13  N14  H12
CONECT      C13    4 C12  F3   F2   F1
CONECT      F3     1 C13
CONECT      F2     1 C13
CONECT      F1     1 C13
CONECT      N14    3 C12  C15  H14
CONECT      C15    3 N14  O15  C16
CONECT      O15    1 C15
CONECT      C16    4 C15  C33  N17  H16
CONECT      C33    4 C16  C35  C34  H33
CONECT      C35    4 C33 H351 H352 H353
CONECT      C34    4 C33 H341 H342 H343
CONECT      N17    3 C16  C18  H17
CONECT      C18    3 N17  O18  C19
CONECT      O18    1 C18
CONECT      C19    4 C18  C36  N20  H19
CONECT      C36    4 C19  C38  C37  H36
CONECT      C38    4 C36 H381 H382 H383
CONECT      C37    4 C36 H371 H372 H373
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  O21  C22
CONECT      O21    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C39  C24  H23
CONECT      C39    4 C23 H391 H392 H393
CONECT      C24    4 C23 H241 H242 H243
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      HN8    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H1     1 O11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H16    1 C16
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H17    1 N17
CONECT      H19    1 C19
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H20    1 N20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    5FP             93
HETNAM     5FP 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDRO
HETNAM   2 5FP XY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BU
HETNAM   3 5FP TYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMIN
HETNAM   4 5FP O]-PENTANOIC ACID
FORMUL      5FP    C28 H45 F6 N5 O9

RESIDUE   5FU     34
CONECT      F5     1 C5
CONECT      C5     3 F5   C4   C6
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     HO'2    1 O2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H6     1 C6
CONECT      H3     1 N3
END   
HET    5FU             34
HETNAM     5FU 5-FLUORO-URIDINE-5'-MONOPHOSPHATE
FORMUL      5FU    C9 H12 F1 N2 O9 P1

RESIDUE   5GP     38
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    5GP             38
HETNAM     5GP GUANOSINE-5'-MONOPHOSPHATE
FORMUL      5GP    C10 H14 N5 O8 P1

RESIDUE    5H     38
CONECT      S19    4 O20  O21  N22  C24
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19  N1   H22
CONECT      C24    3 S19  C25  C30
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C24  C29  H30
CONECT      C1     4 C2   C14  H11  H12
CONECT      C2     3 C1   C4   C3
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C8   C3   H6
CONECT      C8     3 C5   C6   BR1
CONECT      BR1    1 C8
CONECT      N1     3 N22  C9   C7
CONECT      C9     3 N1   S1   S2
CONECT      C14    4 C1   C7   S1   H14
CONECT      C7     3 N1   C14  O1
CONECT      C3     3 C2   C6   H3
CONECT      S1     2 C9   C14
CONECT      S2     1 C9
CONECT      O1     1 C7
CONECT      H22    1 N22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H3     1 C3
END   
HET    5H              38
HETNAM     5H  5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-OXO
HETNAM   2 5H  -2-THIONOTHIAZOLIDINE
FORMUL      5H     C16 H13 Br1 N2 O3 S3

RESIDUE   5HA     79
CONECT      C1     4 C2   C3   H11 H12A
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C1   C2  H31A H32A
CONECT      N1     3 C2   C4   HN1
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C5   N2   C8   H6
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   O2   C9
CONECT      O2     1 C7
CONECT      O3     2 C5   HO3
CONECT      C8     4 C6   C29  H81  H82
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N3
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C11  O4   N4
CONECT      N3     3 C13  C16  S1
CONECT      O4     1 C15
CONECT      C16    4 N3  H161 H162 H163
CONECT      S1     4 N3   C23  O5   O6
CONECT      C23    4 S1  H231 H232 H233
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C8   C24  C28
CONECT      N4     3 C15  C17  HN4
CONECT      C17    4 N4   C18  C30  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C30    3 C17  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HN4    1 N4
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    5HA             79
HETNAM     5HA N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPY
HETNAM   2 5HA L]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETH
HETNAM   3 5HA YL]ISOPHTHALAMIDE
FORMUL      5HA    C31 H38 N4 O5 S1

RESIDUE   5HG     30
CONECT      O36    1 P30
CONECT      P30    4 O36  O32  O34  C28
CONECT      O32    2 P30 HO32
CONECT      O34    2 P30 HO34
CONECT      C28    4 P30  O26 H281 H282
CONECT      O26    2 C28  C24
CONECT      C24    4 O26  C22 H241 H242
CONECT      C22    4 C24  N17 H221 H222
CONECT      N17    3 C22  C15  C3
CONECT      C15    3 N17  N13  H15
CONECT      N13    2 C15  C2
CONECT      C2     3 N13  C3   C1
CONECT      C3     3 N17  C2   N4
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   H5
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   N20
CONECT      N20    3 C1  H201 H202
xxCONECT     HO32    1 O32
xxCONECT     HO34    1 O34
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H15    1 C15
CONECT      H5     1 C5
CONECT     H201    1 N20
CONECT     H202    1 N20
END   
HET    5HG             30
HETNAM     5HG {[2-(6-AMINO-9H-PURIN-9-YL)ETHOXY]METHYL}PHOSPHONIC ACI
HETNAM   2 5HG D
FORMUL      5HG    C8 H12 N5 O4 P1

RESIDUE   5HP     16
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 N    CG   OD
CONECT      OD     1 CD
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
END   
HET    5HP             16
HETNAM     5HP PYROGLUTAMIC ACID
FORMUL      5HP    C5 H7 N1 O3

RESIDUE   5HT     34
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5M  O5   C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      O5     2 C5   HO5
CONECT      C6     4 N1   C5   H61  H62
CONECT     HO5'    1 O5'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    5HT             34
HETNAM     5HT 5-HYDROXY-THYMIDINE
FORMUL      5HT    C10 H16 N2 O6

RESIDUE   5HU     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HO2P
CONECT      OP3    2 P   HO3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3' HC4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2' HC3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1  HC1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O5B H5A1 H5A2
CONECT      C6     3 N1   C5   HC6
CONECT      O5B    2 C5A HO5B
xxCONECT     HO2P    1 OP2
xxCONECT     HO3P    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HC4'    1 C4'
CONECT     HC3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HC1'    1 C1'
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      HC6    1 C6
CONECT     HO5B    1 O5B
END   
HET    5HU             37
HETNAM     5HU 5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE
FORMUL      5HU    C10 H15 N2 O9 P1

RESIDUE   5I5     32
CONECT      N1     2 C1   C4
CONECT      C1     3 N1   C2   N4
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N2   N3
CONECT      N2     2 C3   C4
CONECT      C4     3 N1   N2   H4
CONECT      C5     3 C2   C6   I
CONECT      C6     3 C5   N3   H6
CONECT      N3     3 C3   C6   C9
CONECT      I      1 C5
CONECT      N4     3 C1  HN41 HN42
CONECT      C7     4 C8   C10  O2   H7
CONECT      C8     4 C7   C9   O1   H8
CONECT      C9     4 N3   C8   O3   H9
CONECT      O3     2 C9   C10
CONECT      C10    4 C7   O3   C11  H10
CONECT      O2     2 C7   HO2
CONECT      O1     2 C8   HO1
CONECT      C11    4 C10 H111 H112 H113
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    5I5             32
HETSYN     5I5 5'-DEOXY-5-IODOTUBERCIDIN; (2R,3R,4S,5R)-2-(4-AMINO-5-I
HETSYN   2 5I5 ODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(METHYL)TETRAHYD
HETSYN   3 5I5 ROFURAN-3,4-DIOL
HETNAM     5I5 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-
HETNAM   2 5I5 D]PYRIMIDIN-4-AMINE
FORMUL      5I5    C11 H13 I1 N4 O3

RESIDUE   5IC     35
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   I    C4
CONECT      I      1 C5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP3  OP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    5IC             35
HETNAM     5IC 5-IODO-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      5IC    C9 H13 I1 N3 O8 P1

RESIDUE   5ID     33
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C7   H8
CONECT      C7     3 C8   C5   IAE
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6  H6N1 H6N2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HB
CONECT      IAE    1 C7
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
END   
HET    5ID             33
HETSYN     5ID 5-IODOTUBERCIDIN
HETNAM     5ID (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMI
HETNAM   2 5ID DIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL
FORMUL      5ID    C11 H13 I1 N4 O4

RESIDUE   5IG     55
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C6     4 C3   C5   H61  H62
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      O3     2 C9   C14
CONECT      C14    4 O3   C15  C21  C20
CONECT      C15    3 C14  N5   O4
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT      C21    4 C14 H211 H212 H213
CONECT      C20    4 C14 H201 H202 H203
CONECT      O4     1 C15
CONECT      C5     4 C6   H51  H52  H53
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    5IG             55
HETNAM     5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPY
HETNAM   2 5IG L)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
FORMUL      5IG    C20 H27 N5 O3

RESIDUE   5IN     73
CONECT      C1     4 O2   C35  H11 H12A
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  H31A  H32
CONECT      C4     4 C3   N5   C22  H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   C7   O21
CONECT      C7     4 C6   N8   C19  H7
CONECT      N8     3 C7   S9   HN8
CONECT      S9     4 N8   C10  O17  O18
CONECT      C10    4 S9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    1 S9
CONECT      O18    1 S9
CONECT      C19    4 C7   O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      O21    1 C6
CONECT      C22    3 C4   O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C32    3 C29  N33  N34
CONECT      N33    2 C32  H33
CONECT      N34    3 C32 H341 H342
CONECT      C35    3 C1   C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 O20
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 N33
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    5IN             73
HETNAM     5IN N-(BENZYLSULFONYL)-L-SERYL-N~1~-{4-[AMINO(IMINO)METHYL]
HETNAM   2 5IN BENZYL}-O-BENZYL-L-SERINAMIDE
FORMUL      5IN    C28 H33 N5 O6 S1

RESIDUE   5IQ     19
CONECT      CAB    3 CAF  CAA  CAE
CONECT      CAF    3 CAB  CAK  HAF
CONECT      CAK    3 CAF  NAH  HAK
CONECT      NAH    2 CAK  CAD
CONECT      CAD    3 NAH  CAA  HAD
CONECT      CAA    3 CAB  CAD  CAC
CONECT      CAC    3 CAA  CAG  HAC
CONECT      CAG    3 CAC  CAI  HAG
CONECT      CAI    3 CAG  CAE  HAI
CONECT      CAE    3 CAB  CAI  NAJ
CONECT      NAJ    3 CAE HAJ1 HAJ2
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HAJ1    1 NAJ
CONECT     HAJ2    1 NAJ
END   
HET    5IQ             19
HETSYN     5IQ 5-AMINOISOQUINOLINE
HETNAM     5IQ ISOQUINOLIN-5-AMINE
FORMUL      5IQ    C9 H8 N2

RESIDUE   5IT     33
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   I5   C6
CONECT      I5     1 C5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
END   
HET    5IT             33
HETNAM     5IT 5-IODO-THYMIDINE-5'-PHOSPHATE
FORMUL      5IT    C9 H12 I1 N2 O8 P1

RESIDUE   5IU     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   I5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      I5     1 C5
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    5IU             33
HETNAM     5IU 5-IODO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      5IU    C9 H12 I1 N2 O8 P1

RESIDUE   5MB     18
CONECT      N3     3 C2   C3A HN31
CONECT      N1     2 C2   C7A
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C7A  C6   H71
CONECT      C8     4 C5   H81  H82  H83
CONECT     HN31    1 N3
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    5MB             18
HETNAM     5MB 5-METHYLBENZIMIDAZOLE
FORMUL      5MB    C8 H8 N2

RESIDUE   5MC     38
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 N1   C5   H6
CONECT      CM5    4 C5  HM51 HM52 HM53
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H6     1 C6
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
END   
HET    5MC             38
HETNAM     5MC 5-METHYLCYTIDINE-5'-MONOPHOSPHATE
FORMUL      5MC    C10 H16 N3 O8 P1

RESIDUE   5MD     31
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C1   C2'  H1'
CONECT      C1     3 C1'  C6   C2
CONECT      C6     3 C1   N5   H6
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   N5
CONECT      O4     1 C4
CONECT      N5     3 C6   C4   C5
CONECT      C5     4 N5   H51  H52  H53
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' H3'A
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H3'    1 C3'
CONECT     H3'A    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    5MD             31
HETNAM     5MD 5-METHYL-2'-DEOXYPSEUDOURIDINE
FORMUL      5MD    C10 H14 N2 O5

RESIDUE   5MP     13
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   HC2
CONECT      C3     3 C1   N6   HC3
CONECT      C4     4 C1  HC41 HC42 HC43
CONECT      C5     3 C2   N6   HC5
CONECT      N6     3 C3   C5   HN6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HC5    1 C5
CONECT      HN6    1 N6
END   
HET    5MP             13
HETNAM     5MP 5-METHYLPYRROLE
FORMUL      5MP    C5 H7 N1

RESIDUE   5MR     69
CONECT      CD2    3 CE3  CE2  CG
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1 HNE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    NAA
CONECT      O      1 C
CONECT      NAA    3 C   HAA1 HAA2
CONECT      N      3 CA   CBD  HN
CONECT      CBD    3 N    OAC  CBL
CONECT      OAC    1 CBD
CONECT      CBL    4 CBD  CAX  CAV  HBL
CONECT      CAX    4 CBL  PBN HAX1 HAX2
CONECT      PBN    4 CAX  OAE  OAD  CBG
CONECT      OAE    2 PBN HOAE
CONECT      OAD    1 PBN
CONECT      CBG    3 PBN  CAP  CAQ
CONECT      CAP    3 CBG  CAJ  HAP
CONECT      CAJ    3 CAP  CAG  HAJ
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      CAK    3 CAG  CAQ  HAK
CONECT      CAQ    3 CBG  CAK  HAQ
CONECT      CAV    4 CBL  CBF HAV1 HAV2
CONECT      CBF    3 CAV  CAU  OBB
CONECT      CAU    3 CBF  CBH  HAU
CONECT      OBB    2 CBF  NAY
CONECT      NAY    2 OBB  CBH
CONECT      CBH    3 CAU  NAY  CBE
CONECT      CBE    3 CBH  CAN  CAO
CONECT      CAN    3 CBE  CAH  HAN
CONECT      CAH    3 CAN  CAF  HAH
CONECT      CAF    3 CAH  CAI  HAF
CONECT      CAI    3 CAF  CAO  HAI
CONECT      CAO    3 CBE  CAI  HAO
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT     HNE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HN     1 N
CONECT      HBL    1 CBL
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
xxCONECT     HOAE    1 OAE
CONECT      HAP    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAU    1 CAU
CONECT      HAN    1 CAN
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAO    1 CAO
END   
HET    5MR             69
HETNAM     5MR NALPHA-{(2S)-3-[(S)-HYDROXY(PHENYL)PHOSPHORYL]-2-[(3-PH
HETNAM   2 5MR ENYLISOXAZOL-5-YL)METHYL]PROPANOYL}-L-TRYPTOPHANAMIDE
FORMUL      5MR    C30 H29 N4 O5 P1

RESIDUE   5MU     37
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    5MU             37
HETNAM     5MU 5-METHYLURIDINE 5'-MONOPHOSPHATE
FORMUL      5MU    C10 H15 N2 O9 P1

RESIDUE   5NC     33
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1  H1'1
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   N5
CONECT      N4     3 C4  HN41 HN42
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     H1'1    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H6     1 C6
END   
HET    5NC             33
HETNAM     5NC 5-AZA-CYTIDINE-5'MONOPHOSPHATE
FORMUL      5NC    C8 H13 N4 O7 P1

RESIDUE   5NH    111
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C10  C14 H151 H152
CONECT      C16    3 C9   O17  N20
CONECT      O17    1 C16
CONECT      C18    3 O19  C21  N27
CONECT      O19    1 C18
CONECT      N20    3 C16  C21  C25
CONECT      C21    4 C18  N20  C22  H21
CONECT      C22    4 C21  C23  C26  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 N20  C24  C26  H25
CONECT      C26    4 C22  C25 H261 H262
CONECT      N27    3 C18  C28  H27
CONECT      C28    4 N27  C29  C34  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      O33    1 C34
CONECT      C34    3 C28  O33  C40
CONECT      O35    1 C40
CONECT      N36    3 C37  C40  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    3 C37  O39  N41
CONECT      O39    1 C38
CONECT      C40    3 C34  O35  N36
CONECT      N41    3 C38  C42  H41
CONECT      C42    4 N41  C43  C49  H42
CONECT      C43    3 C42  C44  C48
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C43  C47  H48
CONECT      C49    3 C42  O50  N51
CONECT      O50    1 C49
CONECT      N51    3 C49  C52  C53
CONECT      C52    4 N51 H521 H522 H523
CONECT      C53    4 N51 H531 H532 H533
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 N27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H41    1 N41
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
END   
HET    5NH            111
HETNAM     5NH 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(D
HETNAM   2 5NH IMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMI
HETNAM   3 5NH NO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[
HETNAM   4 5NH 2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE
FORMUL      5NH    C39 H58 N6 O8

RESIDUE   5NI     17
CONECT      C6     3 C7   C5   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C8   C4   C3
CONECT      C4     3 C9   C5   H41
CONECT      C5     3 C6   C4   N10
CONECT      N1     3 C8   N2  HN11
CONECT      N2     2 N1   C3
CONECT      C3     3 C9   N2   H31
CONECT      N10    3 C5   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H41    1 C4
CONECT     HN11    1 N1
CONECT      H31    1 C3
END   
HET    5NI             17
HETNAM     5NI 5-NITROINDAZOLE
FORMUL      5NI    C7 H5 N3 O2

RESIDUE   5OB     19
CONECT      N3     3 C2   C3A H31N
CONECT      N1     2 C2   C7A
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C7A  C6   H71
CONECT      O10    2 C5   C11
CONECT      C11    4 O10 H111 H112 H113
CONECT     H31N    1 N3
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    5OB             19
HETNAM     5OB 5-METHOXYBENZIMIDAZOLE
FORMUL      5OB    C8 H8 N2 O1

RESIDUE   5OP     55
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   O4
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10  C13  H9
CONECT      C10    4 C9   O1   C11  H10
CONECT      O1     2 C10  HO1
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O2   C13
CONECT      O2     1 C12
CONECT      C13    4 C9   C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  O3   O5
CONECT      O3     2 C20  HO3
CONECT      O4     1 C6
CONECT      O5     1 C20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO1    1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO3    1 O3
END   
HET    5OP             55
HETSYN     5OP 15-OXO-PGE2
HETNAM     5OP (5E,13E)-11-HYDROXY-9,15-DIOXOPROSTA-5,13-DIEN-1-OIC AC
HETNAM   2 5OP ID
FORMUL      5OP    C20 H30 O5

RESIDUE   5PA     39
CONECT      C4     3 C4A  C5   C3
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C5  H5A1 H5A2
CONECT      C5     3 C4   C5A  C6
CONECT      N1     2 C6   C2
CONECT      C6     3 C5   N1   H6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C4   C2   O3
CONECT      O3     2 C3   HO3
CONECT      N      3 C4A  C8   HN
CONECT      C8     4 N    C7   C9   C10
CONECT      C7     3 C8   O7   O8
CONECT      O7     1 C7
CONECT      O8     2 C7   HO8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C8   C9  H101 H102
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      HN     1 N
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    5PA             39
HETSYN     5PA N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5-MONOP
HETSYN   2 5PA HOSPHATE
HETNAM     5PA N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y-
HETNAM   2 5PA LMETHYL]-1-AMINO-CYCLOPROPANECARBOXYLIC ACID
FORMUL      5PA    C12 H17 N2 O7 P1

RESIDUE   5PC     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     2 C5   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   H91  H92  H93
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    5PC             39
HETNAM     5PC 5(1-PROPYNYL)-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      5PC    C12 H16 N3 O7 P1

RESIDUE   5PH     64
CONECT      O32    1 C16
CONECT      C16    3 O32  N13  C19
CONECT      N13    3 C16  C9   H13
CONECT      C9     4 N13  C25  C35  H9
CONECT      C25    4 C9   C26 H251 H252
CONECT      C26    3 C25  O30  O28
CONECT      O30    2 C26  H30
CONECT      O28    1 C26
CONECT      C35    3 C9   C36  O5
CONECT      C36    4 C35 H361 H362 H363
CONECT      O5     1 C35
CONECT      C19    4 C16  C20  C4   H19
CONECT      C20    3 C19  C22  C31
CONECT      C22    3 C20  C24  H22
CONECT      C24    3 C22  C34  H24
CONECT      C34    3 C24  C33  H34
CONECT      C33    3 C34  C31  H33
CONECT      C31    3 C20  C33  H31
CONECT      C4     4 C19  C1   H41  H42
CONECT      C1     4 C4   C12  H11  H12
CONECT      C12    4 C1   C8  H121 H122
CONECT      C8     4 C12  N2   H81  H82
CONECT      N2     3 C8   S7   HN2
CONECT      S7     4 N2   O3   O6   C11
CONECT      O3     1 S7
CONECT      O6     1 S7
CONECT      C11    3 S7   C21  C27
CONECT      C21    3 C11  C23  H21
CONECT      C23    3 C21  C29  C15
CONECT      C29    3 C23  O17  O14
CONECT      O17    2 C29  H17
CONECT      O14    1 C29
CONECT      C15    3 C23  O10  C18
CONECT      O10    2 C15  H10
CONECT      C18    3 C15  C27  H18
CONECT      C27    3 C11  C18  H27
CONECT      H13    1 N13
CONECT      H9     1 C9
CONECT     H251    1 C25
CONECT     H252    1 C25
xxCONECT      H30    1 O30
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H31    1 C31
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN2    1 N2
CONECT      H21    1 C21
xxCONECT      H17    1 O17
CONECT      H10    1 O10
CONECT      H18    1 C18
CONECT      H27    1 C27
END   
HET    5PH             64
HETNAM     5PH 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-P
HETNAM   2 5PH ENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID
FORMUL      5PH    C24 H28 N2 O9 S1

RESIDUE   5PI     82
CONECT      C14    3 O1   N5   C5
CONECT      O1     1 C14
CONECT      N5     3 C14  C15  HN5
CONECT      C15    4 N5   C18  C20  H15
CONECT      C18    4 C15  C19 H181 H182
CONECT      C19    4 C18  C2  H191 H192
CONECT      C20    3 C15  O5   N6
CONECT      O5     1 C20
CONECT      N6     3 C20  C21  HN6
CONECT      C21    4 N6   C25 H211 H212
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H17
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C16  C24
CONECT      C26    3 C22  N1   N2
CONECT      N1     3 C26 HN11 HN12
CONECT      C2     3 C19  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2  HN31 HN32
CONECT      C1     4 C5   C28  H11 H12A
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C14  C1   N4   H5
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C8     4 C9   H81  H82  H83
CONECT      N2     2 C26  HN2
CONECT      C13    3 C12  C6   H13
CONECT      C12    3 C13  C3   H12
CONECT      C3     3 C12  C4   N7
CONECT      C4     3 C3   C27  C28
CONECT      C27    3 C4   C6   H27
CONECT      C6     3 C13  C27  O6
CONECT      N7     3 C3   C29  HN7
CONECT      C29    3 N7   C28  H29
CONECT      C28    3 C1   C4   C29
CONECT      O6     2 C6   C7
CONECT      C7     4 O6   C10  H71  H72
CONECT      C10    4 C7   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      HN5    1 N5
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN6    1 N6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H27    1 C27
CONECT      HN7    1 N7
CONECT      H29    1 C29
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    5PI             82
HETSYN     5PI 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PR
HETSYN   2 5PI OPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMID
HETSYN   3 5PI OYL-BENZYLAMIDE)
HETNAM     5PI N-(ETHYLSULFONYL)-5-PROPOXY-L-TRYPTOPHYL-N~1~-{4-[AMINO
HETNAM   2 5PI (IMINO)METHYL]BENZYL}-L-GLUTAMAMIDE
FORMUL      5PI    C29 H39 N7 O6 S1

RESIDUE   5PP     39
CONECT      O17    2 C6   H17
CONECT      C6     3 O17  C5   C1
CONECT      C5     3 C6   O7   C4
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   C14
CONECT      C1     3 C6   C2   H1
CONECT      C14    4 C2   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      H17    1 O17
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    5PP             39
HETNAM     5PP 5-PENTYL-2-PHENOXYPHENOL
FORMUL      5PP    C17 H20 O2

RESIDUE   5PV     27
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O1   O2
CONECT      O1     2 C11  HO1
CONECT      O2     1 C11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO1    1 O1
END   
HET    5PV             27
HETNAM     5PV 5-PHENYLVALERIC ACID
FORMUL      5PV    C11 H14 O2

RESIDUE   5QC     70
CONECT      F      1 C10
CONECT      F1     1 C10
CONECT      F2     1 C10
CONECT      O3     2 N    C
CONECT      O1     1 C13
CONECT      N      2 O3   C2
CONECT      N1     3 C2  HN11 HN12
CONECT      N2     3 N3   C5   C9
CONECT      N3     2 N2   C7
CONECT      N4     3 C13  C14  C29
CONECT      C      3 O3   C1   C3
CONECT      C1     3 C    C2   C6
CONECT      C2     3 N    N1   C1
CONECT      C3     3 C    C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N2   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N3   C8   C10
CONECT      C8     3 C7   C9   C31
CONECT      C9     3 N2   C8   C13
CONECT      C10    4 F    F1   F2   C7
CONECT      C13    3 O1   N4   C9
CONECT      C14    3 N4   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C24    3 C17  C25  C12
CONECT      C25    3 C24  C11  C22
CONECT      C11    4 C25  N7  H111 H112
CONECT      N7     3 C11  C20  C23
CONECT      C20    4 N7   C28 H201 H202
CONECT      C23    4 N7   C27 H231 H232
CONECT      C12    3 C24  C21  H12
CONECT      C21    3 C12  C26  H21
CONECT      C22    3 C25  C26  H22
CONECT      C26    3 C21  C22  H26
CONECT      C27    4 C23  C28  O2   H27
CONECT      C28    4 C20  C27 H281 H282
CONECT      O2     2 C27  HO2
CONECT      C29    4 N4   C31 H291 H292
CONECT      C31    4 C8   C29 H311 H312
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HO2    1 O2
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    5QC             70
HETNAM     5QC 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROX
HETNAM   2 5QC YPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETH
HETNAM   3 5QC YL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE
FORMUL      5QC    C31 H27 F3 N6 O3

RESIDUE   5RM     36
CONECT      O19    1 C4
CONECT      C4     3 O19  O5   N3
CONECT      O5     2 C4   C1
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   H2
CONECT      C1     4 O5   C2   C18  C6
CONECT      C18    4 C1  H181 H182 H183
CONECT      C6     3 C1   C7   C17
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O10  C12
CONECT      O10    2 C9   C11
CONECT      C11    4 O10 H111 H112 H113
CONECT      C12    3 C9   C17  O13
CONECT      C17    3 C6   C12  H17
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      H2     1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H17    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    5RM             36
HETSYN     5RM (R)-MESOPRAM
HETNAM     5RM (5R)-5-(4-METHOXY-3-PROPOXYPHENYL)-5-METHYL-1,3-OXAZOL-
HETNAM   2 5RM 2(5H)-ONE
FORMUL      5RM    C14 H17 N1 O4

RESIDUE   5RP     25
CONECT      C2     4 C3   O1   H21  H22
CONECT      C3     3 C2   C5   O4
CONECT      C5     4 C3   O13  C6   H5
CONECT      O13    2 C5   H13
CONECT      C6     4 C5   O14  C7   H6
CONECT      O14    2 C6   H14
CONECT      C7     4 C6   O8   H71  H72
CONECT      O8     2 C7   P9
CONECT      P9     4 O8   O12  O11  O10
CONECT      O12    1 P9
CONECT      O11    2 P9   H11
CONECT      O10    2 P9   H10
CONECT      O4     1 C3
CONECT      O1     2 C2   HO1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      H13    1 O13
CONECT      H6     1 C6
CONECT      H14    1 O14
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H11    1 O11
xxCONECT      H10    1 O10
CONECT      HO1    1 O1
END   
HET    5RP             25
HETNAM     5RP RIBULOSE-5-PHOSPHATE
FORMUL      5RP    C5 H11 O8 P1

RESIDUE   5SA    108
CONECT      CR1    4 CR2  OR1  OR5  HR1
CONECT      CR2    4 CR1  CR3  OR2  HR2
CONECT      CR3    4 CR2  CR4  OR3  HR3
CONECT      CR4    4 CR3  CR5  OR4  HR4
CONECT      CR5    4 CR4  CR6  OR5  HR5
CONECT      CR6    4 CR5  OR6 HR61 HR62
CONECT      OR1    2 CR1  H6
CONECT      OR2    2 CR2  H5
CONECT      OR3    2 CR3  H4
CONECT      OR4    2 CR4  CV1
CONECT      OR5    2 CR1  CR5
CONECT      OR6    2 CR6  HR6
CONECT      CV1    4 OR4  CV2  OV5  HV1
CONECT      CV2    4 CV1  CV3  OV2  HV2
CONECT      CV3    4 CV2  CV4  OV3  HV3
CONECT      CV4    4 CV3  CV5  NV4  H1
CONECT      CV5    4 CV4  CV6  OV5  HV5
CONECT      CV6    4 CV5 HV61 HV62 HV63
CONECT      OV2    2 CV2  H3
CONECT      OV3    2 CV3  H2
CONECT      NV4    3 CV4  CY1  HV4
CONECT      OV5    2 CV1  CV5
CONECT      CQ1    4 CQ2  OQ5  OY4  HQ1
CONECT      CQ2    4 CQ1  CQ3  OQ2  HQ2
CONECT      CQ3    4 CQ2  CQ4  OQ3  HQ3
CONECT      CQ4    4 CQ3  CQ5  OQ4  HQ4
CONECT      CQ5    4 CQ4  CQ6  OQ5  HQ5
CONECT      CQ6    4 CQ5  OQ6 HQ61 HQ62
CONECT      OQ2    2 CQ2  H13
CONECT      OQ3    2 CQ3  H12
CONECT      OQ4    2 CQ4  CW1
CONECT      OQ5    2 CQ1  CQ5
CONECT      OQ6    2 CQ6  HQ6
CONECT      CW1    4 OQ4  CW2  OW5  HW1
CONECT      CW2    4 CW1  CW3  OW2  HW2
CONECT      CW3    4 CW2  CW4  OW3  HW3
CONECT      CW4    4 CW3  CW5  OW4  HW4
CONECT      CW5    4 CW4  CW6  OW5  HW5
CONECT      CW6    4 CW5  OW6 HW61 HW62
CONECT      OW2    2 CW2  H11
CONECT      OW3    2 CW3  H10
CONECT      OW4    2 CW4  H9
CONECT      OW5    2 CW1  CW5
CONECT      OW6    2 CW6  HW6
CONECT      CY1    4 NV4  CY2  CY6  HY1
CONECT      CY2    4 CY1  OY2  CY3  HY2
CONECT      OY2    2 CY2  H7
CONECT      CY3    4 CY2  OY3  CY4  HY3
CONECT      OY3    2 CY3  H8
CONECT      CY4    4 CY3  OY4  CY5  HY4
CONECT      OY4    2 CQ1  CY4
CONECT      CY5    3 CY4  CY6  CY7
CONECT      CY6    3 CY1  CY5  HY6
CONECT      CY7    4 CY5  OY7 HY71 HY72
CONECT      OY7    2 CY7  HY7
CONECT      HR1    1 CR1
CONECT      HR2    1 CR2
CONECT      HR3    1 CR3
CONECT      HR4    1 CR4
CONECT      HR5    1 CR5
CONECT     HR61    1 CR6
CONECT     HR62    1 CR6
CONECT      H6     1 OR1
CONECT      H5     1 OR2
CONECT      H4     1 OR3
CONECT      HR6    1 OR6
CONECT      HV1    1 CV1
CONECT      HV2    1 CV2
CONECT      HV3    1 CV3
CONECT      H1     1 CV4
CONECT      HV5    1 CV5
CONECT     HV61    1 CV6
CONECT     HV62    1 CV6
CONECT     HV63    1 CV6
CONECT      H3     1 OV2
CONECT      H2     1 OV3
CONECT      HV4    1 NV4
CONECT      HQ1    1 CQ1
CONECT      HQ2    1 CQ2
CONECT      HQ3    1 CQ3
CONECT      HQ4    1 CQ4
CONECT      HQ5    1 CQ5
CONECT     HQ61    1 CQ6
CONECT     HQ62    1 CQ6
CONECT      H13    1 OQ2
CONECT      H12    1 OQ3
CONECT      HQ6    1 OQ6
CONECT      HW1    1 CW1
CONECT      HW2    1 CW2
CONECT      HW3    1 CW3
CONECT      HW4    1 CW4
CONECT      HW5    1 CW5
CONECT     HW61    1 CW6
CONECT     HW62    1 CW6
CONECT      H11    1 OW2
CONECT      H10    1 OW3
CONECT      H9     1 OW4
CONECT      HW6    1 OW6
CONECT      HY1    1 CY1
CONECT      HY2    1 CY2
CONECT      H7     1 OY2
CONECT      HY3    1 CY3
CONECT      H8     1 OY3
CONECT      HY4    1 CY4
CONECT      HY6    1 CY6
CONECT     HY71    1 CY7
CONECT     HY72    1 CY7
CONECT      HY7    1 OY7
END   
HET    5SA            108
HETSYN     5SA 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANO
HETSYN   2 5SA SYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-
HETSYN   3 5SA (HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HE
HETSYN   4 5SA XOPYRANOSYL)-ALPHA-D-ARABINO-HEXOPYRANOSE
HETNAM     5SA ACARBOSE DERIVED PENTASACCHARIDE
FORMUL      5SA    C31 H53 N1 O23

RESIDUE   5SD     49
CONECT      C1     4 C2   C10 H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    5SD             49
HETNAM     5SD 5ALPHA-ANDROSTAN-3,17-DIONE
FORMUL      5SD    C19 H28 O2

RESIDUE   5UD     29
CONECT      F5     1 C5
CONECT      C5     3 F5   C4   C6
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    5UD             29
HETNAM     5UD 5-FLUOROURIDINE
FORMUL      5UD    C9 H11 F1 N2 O6

RESIDUE    5X     45
CONECT      S19    4 O20  O21  N22  C24
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19  N1   H22
CONECT      C24    3 S19  C25  C30
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C24  C29  H30
CONECT      C1     4 C2   C14 H11A  H12
CONECT      C2     3 C1   C3   C4
CONECT      N1     3 N22  C9   C7
CONECT      C9     3 N1   S1   S2
CONECT      C14    4 C1   C7   S1   H14
CONECT      C7     3 N1   C14  O1
CONECT      S1     2 C9   C14
CONECT      S2     1 C9
CONECT      O1     1 C7
CONECT      C3     3 C2   C5   H3
CONECT      C4     4 C2   H41  H42  H43
CONECT      C5     3 C3   C6   C8
CONECT      C6     3 C5   C11  H6
CONECT      C8     3 C5   C10  H8
CONECT      C10    3 C8   C13  H10
CONECT      C11    3 C6   C13  H11
CONECT      C13    3 C10  C11  H13
CONECT      H22    1 N22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H14    1 C14
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
END   
HET    5X              45
HETNAM     5X  5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)-
HETNAM   2 5X  4-OXO-2-THIONOTHIAZOLIDINE
FORMUL      5X     C19 H18 N2 O3 S3

RESIDUE   5YL     53
CONECT      O3P    2 P   HOP3
CONECT      P      4 O3P  O1P  O2P  C17
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      C17    4 P    C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C5  H131 H132
CONECT      C5     3 C13  C4   C6
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   O9   C10  H91
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11 H101
CONECT      O10    2 C10 H10O
CONECT      C11    4 C10  O11  C12 H111
CONECT      O11    2 C11 H11O
CONECT      C12    4 C11  O12 H121 H122
CONECT      O12    2 C12 H12O
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      HO9    1 O9
CONECT     H101    1 C10
CONECT     H10O    1 O10
CONECT     H111    1 C11
CONECT     H11O    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H12O    1 O12
END   
HET    5YL             53
HETNAM     5YL 5-(6-D-RIBITYLAMINO-2,4(1H,3H)PYRIMIDINEDIONE-5-YL) PEN
HETNAM   2 5YL TYL-1-PHOSPHONIC ACID
FORMUL      5YL    C14 H26 N3 O9 P1

RESIDUE   5Z5     39
CONECT      C17    4 N3  H171 H172 H173
CONECT      N3     3 C17  C16  H3
CONECT      C16    3 N3   O2   C12
CONECT      O2     1 C16
CONECT      C12    3 C16  C11  C13
CONECT      C11    3 C12  C14  C10
CONECT      C14    4 C11 H141 H142 H143
CONECT      C13    3 C12  C15  N2
CONECT      C15    4 C13 H151 H152 H153
CONECT      N2     3 C13  C10  H2
CONECT      C10    3 C11  N2   C9
CONECT      C9     3 C10  C7   H9
CONECT      C7     3 C9   C5   C8
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C4   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   HA
CONECT      C3     3 C2   C6   HB
CONECT      C6     3 C5   C3   N1
CONECT      N1     3 C6   C8   H1
CONECT      C8     3 C7   N1   O1
CONECT      O1     1 C8
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H3     1 N3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H2     1 N2
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      HA     1 C2
CONECT      HB     1 C3
CONECT      H1     1 N1
END   
HET    5Z5             39
HETNAM     5Z5 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)M
HETNAM   2 5Z5 ETHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3
HETNAM   3 5Z5 -CARBOXAMIDE
FORMUL      5Z5    C17 H16 Cl1 N3 O2

RESIDUE   5ZA     46
CONECT      C25    4 C23 H251 H252 H253
CONECT      C23    4 C25  O24  C22  H23
CONECT      O24    2 C23  H24
CONECT      C22    4 C23  N26  C14  H22
CONECT      N26    3 C22 H261 H262
CONECT      C14    3 C22  N13  N15
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  C11  C16
CONECT      C11    3 C12  C7   H11
CONECT      C7     3 C11  C8   C1
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C8   C6   HN9
CONECT      C6     3 N9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N10  C1
CONECT      N10    3 C2  H101 H102
CONECT      C1     3 C7   C6   C2
CONECT      C16    3 C12  O17  N15
CONECT      O17    1 C16
CONECT      N15    3 C14  C16  C18
CONECT      C18    4 N15  C19 H181 H182
CONECT      C19    4 C18  O21 H191 H192
CONECT      O21    2 C19  H21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT      H22    1 C22
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 O21
END   
HET    5ZA             46
HETNAM     5ZA (5Z)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-5-[(4-AMINO-1H
HETNAM   2 5ZA -INDOL-3-YL)METHYLENE]-3-(2-HYDROXYETHYL)-3,5-DIHYDRO-4
HETNAM   3 5ZA H-IMIDAZOL-4-ONE
FORMUL      5ZA    C17 H21 N5 O3

RESIDUE   600    100
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  C35
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C52
CONECT      C15    3 C10  C14  H15
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  C32
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C68
CONECT      C25    3 C20  C24  H25
CONECT      C30    4 C4   N31  C32  C35
CONECT      N31    3 C30  C43  N47
CONECT      C32    4 C21  C30 H321 H322
CONECT      C35    4 C11  C30 H351 H352
CONECT      C40    3 C41  C45  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  N46
CONECT      C43    3 N31  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      N46    2 C42  N47
CONECT      N47    2 N31  N46
CONECT      C52    4 C14  F53  F54  P55
CONECT      F53    1 C52
CONECT      F54    1 C52
CONECT      P55    4 C52  O56  O57  O58
CONECT      O56    2 P55  H56
CONECT      O57    2 P55  H57
CONECT      O58    1 P55
CONECT      C61    3 C64  C68  H61
CONECT      C62    3 C63  C67  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C61  C63  C65
CONECT      C65    3 C64  N66  C70
CONECT      N66    2 C65  C67
CONECT      C67    3 C62  N66  C71
CONECT      C68    3 C24  C61  C69
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C65  C69  P79
CONECT      P79    4 C70  O80  O81  O82
CONECT      O80    2 P79  H80
CONECT      O81    2 P79  H81
CONECT      O82    1 P79
CONECT      C76    4 O77 H761 H762 H763
CONECT      O77    2 C76  C71
CONECT      C71    4 C67  O77  C72  H71
CONECT      C72    4 C71  C73 H721 H722
CONECT      C73    4 C72  C74  C75  H73
CONECT      C74    4 C73 H741 H742 H743
CONECT      C75    4 C73 H751 H752 H753
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT      H45    1 C45
xxCONECT      H56    1 O56
xxCONECT      H57    1 O57
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H69    1 C69
xxCONECT      H80    1 O80
xxCONECT      H81    1 O81
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H763    1 C76
CONECT      H71    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT      H73    1 C73
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H743    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H753    1 C75
END   
HET    600            100
HETNAM     600 6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUOR
HETNAM   2 600 O(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1
HETNAM   3 600 S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID
FORMUL      600    C43 H42 F2 N4 O7 P2

RESIDUE   607     53
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31B
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    1 CWX
CONECT      C6X    4 CVX  C7X H42A H42B
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    1 C7X
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  N2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      N2B    3 C2B HN2A HN2B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31B    1 CVX
CONECT     H42A    1 C6X
CONECT     H42B    1 C6X
CONECT     HC4'    1 C4'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     HN2A    1 N2B
CONECT     HN2B    1 N2B
END   
HET    607             53
HETSYN     607 CRA_18607
HETNAM     607 2-(2'-AMINO-5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-
HETNAM   2 607 2-YL}-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE
FORMUL      607    C24 H19 N5 O5 2-

RESIDUE   608     50
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  O2
CONECT      C16    3 N4   C17  H16
CONECT      N4     2 C16  C9
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C8   C7
CONECT      C8     3 C18  C9   H8
CONECT      C9     3 N4   C8   H9
CONECT      C19    3 C20  C23  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N3   H22
CONECT      N3     2 C22  C23
CONECT      C23    3 C19  N3   N1
CONECT      N1     3 C23  C7   HN1
CONECT      C7     4 C18  N1   H71  H72
CONECT      C24    3 C19  N2   O1
CONECT      N2     3 C12  C24  HN2
CONECT      O1     1 C24
CONECT      O2     2 C15  C5
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O2   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HN1    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    608             50
HETNAM     608 N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicoti
HETNAM   2 608 namide
FORMUL      608    C24 H20 N4 O2

RESIDUE   612     42
CONECT      C1     3 C2   C6   S
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      S      2 C1   C7
CONECT      C7     3 S    C12  N8
CONECT      C12    3 C7   CF   C11
CONECT      CF     4 C12  CH   CI   HF1
CONECT      CH     4 CF   HH1  HH2  HH3
CONECT      CI     4 CF   HI1  HI2  HI3
CONECT      C11    3 C12  O11  N10
CONECT      O11    1 C11
CONECT      N8     3 C7   C9   CA
CONECT      C9     3 N8   O9   N10
CONECT      O9     1 C9
CONECT      N10    3 C11  C9   HN1
CONECT      CA     4 N8   OB   HA1  HA2
CONECT      OB     2 CA   CC
CONECT      CC     4 OB   CD   HC1  HC2
CONECT      CD     4 CC   HD1  HD2  HD3
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      HF1    1 CF
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HI3    1 CI
CONECT      HN1    1 N10
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
END   
HET    612             42
HETSYN     612 TNK-6123
HETNAM     612 6-CYCLOHEXYLTHIO-1-ETHOXYMETHYL-5-ISOPROPYLURACIL
FORMUL      612    C16 H20 N2 O3 S1

RESIDUE   616     60
CONECT      O5     1 C30
CONECT      C30    3 O5   C7  H30C
CONECT      C7     4 C30  C27  C8   HC7
CONECT      C27    4 C7   C17  C1  H27C
CONECT      C17    4 C27 H171 H172 H173
CONECT      C1     4 C27 HC11 HC12 HC13
CONECT      C8     4 C7   C29  N1   HC8
CONECT      C29    4 C8   N2   C28 H29C
CONECT      N2     3 C29  S1   HN2
CONECT      S1     4 N2   O2   O1   C3
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C3     4 S1  HC31 HC32 HC33
CONECT      C28    4 C29  C26 H281 H282
CONECT      C26    4 C28  N1  H261 H262
CONECT      N1     3 C8   C26  C2
CONECT      C2     3 N1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     4 C5   N49 HC61 HC62
CONECT      N49    3 C6   C50  C48
CONECT      C50    4 N49  C45 H501 H502
CONECT      C45    4 C50  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 N49  C47 H481 H482
CONECT     H30C    1 C30
CONECT      HC7    1 C7
CONECT     H27C    1 C27
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      HC8    1 C8
CONECT     H29C    1 C29
CONECT      HN2    1 N2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    616             60
HETNAM     616 N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT
HETNAM   2 616 -2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE
FORMUL      616    C19 H33 N3 O4 S1

RESIDUE   618     67
CONECT      O6     1 C5
CONECT      C5     3 O6   C3   N7
CONECT      C3     4 C5   N2   C4   H3
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2  H11A  H12 H13A
CONECT      C4     4 C3   H41  H42  H43
CONECT      N7     3 C5   C8   HN7
CONECT      C8     4 N7   C9   C14  H8
CONECT      C9     3 C8   O15  N10
CONECT      O15    1 C9
CONECT      C14    3 C8   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  N10  S16  H11
CONECT      N10    3 C9   C11  C18
CONECT      S16    2 C11  C17
CONECT      C17    4 S16  C19  C20  C18
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C17 H201 H202 H203
CONECT      C18    4 N10  C17  C21  H18
CONECT      C21    3 C18  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    3 N23  C25  N28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C29  N27
CONECT      C29    4 C26 H291 H292 H293
CONECT      N27    2 C26  N28
CONECT      N28    3 C24  N27  C30
CONECT      C30    3 N28  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H18    1 C18
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    618             67
HETNAM     618 (3R,6R,9AR)-2,2-DIMETHYL-6-[(N-METHYL-L-ALANYL)AMINO]-N
HETNAM   2 618 -(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9,9A
HETNAM   3 618 -HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE
FORMUL      618    C25 H32 N6 O3 S1

RESIDUE   623     47
CONECT      C1     3 F1   C2   C6
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   F3   C4
CONECT      F3     1 C3
CONECT      C4     3 C3   N5   O1
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 C1   N5   O2
CONECT      C7     4 C2   H51  H52  H53
CONECT      O1     2 C4   C11
CONECT      O2     2 C6   C21
CONECT      C21    3 O2   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C23  N21  N22
CONECT      N21    2 C27  H21
CONECT      N22    3 C27 H221 H222
CONECT      C11    3 O1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  N11  N12
CONECT      N11    2 C17 HN11
CONECT      N12    3 C17 H121 H122
CONECT      HN5    1 N5
CONECT      H51    1 C7
CONECT      H52    1 C7
CONECT      H53    1 C7
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H21    1 N21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    623             47
HETSYN     623 ZK-805623
HETNAM     623 3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS
HETNAM   2 623 (BENZENECARBOXIMIDAMIDE)
FORMUL      623    C20 H18 F2 N5 O2 1+

RESIDUE   624     66
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N02  C06  HY
CONECT      CZ     3 CX   N45  S48
CONECT      OX     1 CX
CONECT      N02    3 CY   C18  H02
CONECT      C06    4 CY   C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08  C10  H09
CONECT      C10    3 N09  N11  NP2
CONECT      N11    3 C10 H111 H112
CONECT      NP2    2 C10  HP2
CONECT      C18    3 N02  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  N21 H201 H202
CONECT      N21    3 C20  C22  C26
CONECT      C22    3 N21  C23  O27
CONECT      C23    3 C22  C24  N28
CONECT      C24    3 C23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N21  N25  C33
CONECT      O27    1 C22
CONECT      N28    3 C23  C30  H28
CONECT      C30    4 N28  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30 H321 H322 H323
CONECT      C33    3 C26  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  CL1
CONECT      C37    3 C36  C38  CL2
CONECT      C38    3 C33  C37  H38
CONECT      CL1    1 C36
CONECT      CL2    1 C37
CONECT      N45    2 CZ   C46
CONECT      C46    3 N45  C47  H46
CONECT      C47    3 C46  S48  H47
CONECT      S48    2 CZ   C47
CONECT      HY     1 CY
CONECT      H02    1 N02
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H09    1 N09
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      HP2    1 NP2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H24    1 C24
CONECT      H28    1 N28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H46    1 C46
CONECT      H47    1 C47
END   
HET    624             66
HETNAM     624 2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIM
HETNAM   2 624 IDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDIN
HETNAM   3 624 OPENTAN-2-YL)ACETAMIDE
FORMUL      624    C24 H28 Cl2 N8 O3 S1

RESIDUE   626     56
CONECT      C1     3 O2   N3   C32
CONECT      O2     1 C1
CONECT      N3     3 C1   C17  C18
CONECT      N4     3 N6   C15  H4
CONECT      C5     3 N6   N7   C16
CONECT      N6     2 N4   C5
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   C9   O10
CONECT      C9     3 C8   C11  C14
CONECT      O10    1 C8
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C26  H12
CONECT      C13    3 C14  C26  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 N4   C16  C18
CONECT      C16    3 C5   C15  C17
CONECT      C17    3 N3   C16  H17
CONECT      C18    3 N3   C15  H18
CONECT      N19    3 C20  C24  C26
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C23  C25
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 N19  C23 H241 H242
CONECT      C25    4 N22 H251 H252 H253
CONECT      C26    3 C12  C13  N19
CONECT      C27    3 C28  S29  H27
CONECT      C28    3 C27  C30  H28
CONECT      S29    2 C27  C31
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 S29  C30  C32
CONECT      C32    4 C1   C31 H321 H322
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H4     1 N4
CONECT      H7     1 N7
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    626             56
HETNAM     626 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-D
HETNAM   2 626 IHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
FORMUL      626    C23 H24 N6 O2 S1

RESIDUE   627     61
CONECT      N1     3 C15  C16  C25
CONECT      N2     2 N4   C13
CONECT      C3     3 N4   N5   C14
CONECT      N4     2 N2   C3
CONECT      N5     2 C3   C6
CONECT      C6     3 N5   C7   O8
CONECT      C7     3 C6   C9   C12
CONECT      O8     1 C6
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C24  H10
CONECT      C11    3 C12  C24  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 N2   C14  C16
CONECT      C14    3 C3   C13  C15
CONECT      C15    3 N1   C14  H15
CONECT      C16    3 N1   C13  H16
CONECT      N17    3 C18  C22  C24
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  C23
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 N17  C21 H221 H222
CONECT      C23    4 N20 H231 H232 H233
CONECT      C24    3 C10  C11  N17
CONECT      C25    3 N1   O26  C20
CONECT      O26    1 C25
CONECT      C27    3 C28  C29  C20
CONECT      C28    3 C27  C31  H28
CONECT      C29    3 C27  C33  H29
CONECT      C31    3 C28  C35  H31
CONECT      C33    3 C29  C35  H33
CONECT      C20    4 C25  C27  O34  H20
CONECT      C35    3 C31  C33  H35
CONECT      C36    4 O34 H361 H362 H363
CONECT      O34    2 C20  C36
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H20    1 C20
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    627             61
HETNAM     627 N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]
HETNAM   2 627 PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAM
HETNAM   3 627 IDE
FORMUL      627    C26 H26 N6 O3

RESIDUE   628     44
CONECT      C1     3 C2   C6   C23
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 N3   C11  H10
CONECT      C11    3 C10  N12  N35
CONECT      N12    2 C4   C11
CONECT      S1     4 C14  O34  N1   O1
CONECT      C14    3 S1   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N35
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C23    3 C1   C24  O33
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  CL2
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  CL1
CONECT      O33    1 C23
CONECT      O34    1 S1
CONECT      N35    3 C11  C17  H35
CONECT      CL2    1 C25
CONECT      CL1    1 C29
CONECT      N1     3 S1  HN11 HN12
CONECT      O1     1 S1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H35    1 N35
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    628             44
HETSYN     628 PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE
HETNAM     628 4-{[6-(2,6-DICHLOROBENZOYL)IMIDAZO[1,2-A]PYRIDIN-2-YL]A
HETNAM   2 628 MINO}BENZENESULFONAMIDE
FORMUL      628    C20 H14 Cl2 N4 O3 S1

RESIDUE   629     54
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C12    3 C7   C11  O13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C14
CONECT      C14    4 C9   C15 H141 H142
CONECT      C15    4 C14  C17  N16  H15
CONECT      C17    3 C15  N19  O18
CONECT      N19    3 C17  C20  H19
CONECT      C20    4 N19  C21  C6   H20
CONECT      C21    3 C20  O23  O22
CONECT      O23    2 C21  H23
CONECT      O18    1 C17
CONECT      N16    3 C15 H161 H162
CONECT      O22    1 C21
CONECT      C6     4 C20  N5   C1   H6
CONECT      N5     3 C6   C4   O28
CONECT      C4     4 N5   C3   H41  H42
CONECT      C3     4 C4   C2   O32  H3
CONECT      C2     4 C3   C1   O29  C30
CONECT      C1     4 C6   C2   O64  H1
CONECT      O28    2 N5   H28
CONECT      O32    2 C3   H32
CONECT      O29    2 C2   H29
CONECT      C30    4 C2   O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      O64    2 C1   H64
CONECT      O13    2 C12  H13
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H19    1 N19
CONECT      H20    1 C20
xxCONECT      H23    1 O23
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H6     1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H28    1 O28
CONECT      H32    1 O32
CONECT      H29    1 O29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
CONECT      H64    1 O64
CONECT      H13    1 O13
END   
HET    629             54
HETSYN     629 SB-239629
HETNAM     629 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-
HETNAM   2 629 TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC AC
HETNAM   3 629 ID
FORMUL      629    C17 H25 N3 O9

RESIDUE   62A     60
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N1   C2   HY
CONECT      CZ     3 CX   N27  S30
CONECT      OX     1 CX
CONECT      N1     3 CY   C9   HN1
CONECT      C2     4 CY   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   N7   N8
CONECT      N7     3 C6  HN71 HN72
CONECT      N8     2 C6   HN8
CONECT      C9     3 N1   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   N12 H111 H112
CONECT      N12    3 C11  C13  C17
CONECT      C13    3 N12  N14  C19
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  N18
CONECT      C17    3 N12  C16  O26
CONECT      N18    3 C16 H181 H182
CONECT      C19    3 C13  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C23 H251 H252 H253
CONECT      O26    1 C17
CONECT      N27    2 CZ   C28
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 C28  S30  H29
CONECT      S30    2 CZ   C29
CONECT      HY     1 CY
CONECT      HN1    1 N1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H15    1 C15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    62A             60
HETNAM     62A 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUAN
HETNAM   2 62A IDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
FORMUL      62A    C22 H26 N8 O3 S1

RESIDUE   62P     30
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   S8   N4
CONECT      S8     4 C3   O19  O18  C9
CONECT      O19    1 S8
CONECT      O18    1 S8
CONECT      C9     3 S8   O13  C10
CONECT      O13    2 C9   C12
CONECT      C12    3 O13  C17  C11
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16 CL21  C14
CONECT     CL21    1 C15
CONECT      C14    3 C15  C11  H14
CONECT      C11    3 C12  C14  C10
CONECT      C10    3 C9   C11  C20
CONECT      C20    4 C10 H201 H202 H203
CONECT      N4     2 C3   N5
CONECT      N5     3 N4   C6   HN5
CONECT      C6     3 N5   O7   C1
CONECT      O7     1 C6
CONECT      C1     3 C2   C6   H1
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN5    1 N5
CONECT      H1     1 C1
END   
HET    62P             30
HETNAM     62P 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDA
HETNAM   2 62P ZIN-3(2H)-ONE
FORMUL      62P    C13 H9 Cl1 N2 O4 S1

RESIDUE   632     64
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N5   C6   HY
CONECT      CZ     3 CX   N33  S36
CONECT      OX     1 CX
CONECT      N5     3 CY   C13  HN5
CONECT      C6     4 CY   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   N11  N12
CONECT      N11    3 C10 H111 H112
CONECT      N12    2 C10  H12
CONECT      C13    3 N5   O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  N28 H151 H152
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C19  N23 H221 H222
CONECT      N23    3 C22  C24  H23
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  N28  S31
CONECT      N28    3 C15  C27  C29
CONECT      C29    3 C24  N28  O30
CONECT      O30    1 C29
CONECT      S31    2 C27  C32
CONECT      C32    4 S31 H321 H322 H323
CONECT      N33    2 CZ   C34
CONECT      C34    3 N33  C35  H34
CONECT      C35    3 C34  S36  H35
CONECT      S36    2 CZ   C35
CONECT      HY     1 CY
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 N23
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    632             64
HETNAM     632 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-
HETNAM   2 632 YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETA
HETNAM   3 632 MIDE
FORMUL      632    C23 H28 N8 O3 S2

RESIDUE   638     92
CONECT      C1     3 N2   N7   O1
CONECT      C2     4 C20  N2  H21A  H22
CONECT      C3     4 C4   C31  N2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C61  N7   H6
CONECT      C7     4 C70  N7  H71A  H72
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C22  N26  O26
CONECT      C27    3 N26  N27  S29
CONECT      C28    3 C29  N27  H28
CONECT      C29    3 C28  S29  H29
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C75
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  C73  C76
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C70  C74  H75
CONECT      C76    3 C72  N76  O76
CONECT      C77    3 N76  N77  S79
CONECT      C78    3 C79  N77  H78
CONECT      C79    3 C78  S79  H79
CONECT      N2     3 C1   C2   C3
CONECT      N7     3 C1   C6   C7
CONECT      N26    3 C26  C27  HN6
CONECT      N27    2 C27  C28
CONECT      N76    3 C76  C77  HN7
CONECT      N77    2 C77  C78
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O26    1 C26
CONECT      O76    1 C76
CONECT      S29    2 C27  C29
CONECT      S79    2 C77  C79
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H78    1 C78
CONECT      H79    1 C79
CONECT      HN6    1 N26
CONECT      HN7    1 N76
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    638             92
HETSYN     638 XV638
HETNAM     638 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-
HETNAM   2 638 DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-
HETNAM   3 638 1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE]
FORMUL      638    C41 H38 N6 O5 S2

RESIDUE   641     43
CONECT      C1     4 C2   C6   H4   H1
CONECT      C2     4 C1   C3   H2   H5
CONECT      C3     4 C2   C4   N11  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C8   N11  O15
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C3   C7   C10
CONECT      C12    3 C9   N13  O14
CONECT      N13    3 C12  C15 HN13
CONECT      O14    1 C12
CONECT      O15    1 C7
CONECT      C15    3 N13  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  CL2  C18
CONECT      CL2    1 C19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  CL1
CONECT      C16    3 C15  C17  H16
CONECT      CL1    1 C17
CONECT     HN13    1 N13
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C2
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    641             43
HETNAM     641 (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDI
HETNAM   2 641 NE-3-CARBOXAMIDE
FORMUL      641    C17 H20 Cl2 N2 O2

RESIDUE   645     50
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   N2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   O2   C4
CONECT      O2     1 C3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   CL1  C6
CONECT      CL1    1 C5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      S1     4 C7   O3   O4   C10
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C10    4 S1  H101 H102 H103
CONECT      C11    3 C2   N1   C16
CONECT      N1     2 C11  N2
CONECT      N2     3 C1   N1   C12
CONECT      C12    4 N2   C13  C14  C15
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 C12 H151 H152 H153
CONECT      C16    3 C11  C17  C21
CONECT      C17    3 C16  CL2  C18
CONECT      CL2    1 C17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  CL3  C20
CONECT      CL3    1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    645             50
HETNAM     645 [1-TERT-BUTYL-3-(2,4-DICHLOROPHENYL)-5-HYDROXY-1H-PYRAZ
HETNAM   2 645 OL-4-YL][2-CHLORO-4-(METHYLSULFONYL)PHENYL]METHANONE
FORMUL      645    C21 H19 Cl3 N2 O4 S1

RESIDUE   64T     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5M  O5   C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      O5     2 C5   HO5
CONECT      C6     4 N1   C5   H61  H62
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP3    1 OP3
END   
HET    64T             39
HETNAM     64T 5-HYDROXY-THYMIDINE-5'-MONOPHOSPHATE
FORMUL      64T    C10 H17 N2 O9 P1

RESIDUE   653     50
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CV'  C4'
CONECT      CV'    4 C3'  CW' H31A H31B
CONECT      CW'    4 CV'  NX' H32A H32B
CONECT      NX'    4 CW' H33A H33B H33C
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31A    1 CV'
CONECT     H31B    1 CV'
CONECT     H32A    1 CW'
CONECT     H32B    1 CW'
CONECT     H33A    1 NX'
CONECT     H33B    1 NX'
CONECT     H33C    1 NX'
CONECT     HC4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    653             50
HETSYN     653 CRA_23653
HETNAM     653 5-(2-AMINOETHYL)-3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMID
HETNAM   2 653 AZOL-2-YL}-1,1'-BIPHENYL-2-OLATE
FORMUL      653    C22 H22 N5 O1 1+

RESIDUE   654     32
CONECT      S1T    2 C2T  C5T
CONECT      C2T    3 S1T  C3T  C1I
CONECT      C3T    3 C2T  C4T H3TC
CONECT      C4T    3 C3T  C5T H4TC
CONECT      C5T    3 S1T  C4T H5TC
CONECT      C1I    3 C2T  N2I  C3I
CONECT      N2I    2 C1I  C5I
CONECT      C3I    3 C1I  N4I H3IC
CONECT      N4I    3 C3I  C5I  C1
CONECT      C5I    3 N2I  N4I H5IC
CONECT      C1     4 N4I  C2  HC11 HC12
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C7   HC4
CONECT      C5     3 C2   C6   HC5
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C4   C6   C8
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT     H3TC    1 C3T
CONECT     H4TC    1 C4T
CONECT     H5TC    1 C5T
CONECT     H3IC    1 C3I
CONECT     H5IC    1 C5I
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
END   
HET    654             32
HETNAM     654 4-(2-THIENYL)-1-(4-METHYLBENZYL)-1H-IMIDAZOLE
FORMUL      654    C15 H14 N2 S1

RESIDUE   655     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  C2B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    4 C2B  C5B  H1A  H1B
CONECT      C2B    4 O5'  C1B  C3B  H2A
CONECT      C3B    4 C2B  C4B  H3A  H3B
CONECT      C4B    4 C3B  C5B  H4A  H4B
CONECT      C5B    4 C1B  C4B  H5A  H5B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H1A    1 C1B
CONECT      H1B    1 C1B
CONECT      H2A    1 C2B
CONECT      H3A    1 C3B
CONECT      H3B    1 C3B
CONECT      H4A    1 C4B
CONECT      H4B    1 C4B
CONECT      H5A    1 C5B
CONECT      H5B    1 C5B
END   
HET    655             45
HETSYN     655 CRA_10655
HETNAM     655 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYC
HETNAM   2 655 LOPENTYLOXY)BENZENOLATE
FORMUL      655    C19 H20 N4 O2

RESIDUE   656     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      O5'    2 C5'  C10
CONECT      C10    4 O5'  C20 H10A H10B
CONECT      C20    4 C10  C30  C40  H20
CONECT      C30    4 C20 H30A H30B H30C
CONECT      C40    4 C20 H40A H40B H40C
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H20    1 C20
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT     H30C    1 C30
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     H40C    1 C40
END   
HET    656             44
HETSYN     656 CRA_10656
HETNAM     656 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOB
HETNAM   2 656 UTOXYBENZENOLATE
FORMUL      656    C18 H20 N4 O2

RESIDUE   65B     43
CONECT      C1     3 O17  C2   C6
CONECT      O17    2 C1   C13
CONECT      C2     3 C1   C2'  C3
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C4'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C6'
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C13    3 O17  N12  C14
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  N5   N16
CONECT      N5     3 C11  C21  HN5
CONECT      N16    2 C11  C15
CONECT      C15    3 N16  N18  C14
CONECT      N18    3 C15 H181 H182
CONECT      C14    3 C13  C15  BR
CONECT      C21    3 N5   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    2 C24  N27
CONECT      N27    1 C27
CONECT      C4'    2 C4   N4'
CONECT      N4'    1 C4'
CONECT      BR     1 C14
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      HN5    1 N5
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    65B             43
HETNAM     65B 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4
HETNAM   2 65B -YL}OXY)-3,5-DIMETHYLBENZONITRILE
FORMUL      65B    C20 H15 Br1 N6 O1

RESIDUE   665     43
CONECT      C1     4 C2   C6   H8   H1
CONECT      C2     4 C1   C3   H2   H10
CONECT      C3     4 C2   C4   N11  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C1   C5   H7   H6
CONECT      C7     3 C8   N11  O15
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C3   C7   C10
CONECT      C12    3 C9   N13  O14
CONECT      N13    3 C12  C22 HN13
CONECT      O14    1 C12
CONECT      O15    1 C7
CONECT      BR1    1 C18
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 BR1  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 N13  C17  C21
CONECT      H8     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H7     1 C6
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN13    1 N13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    665             43
HETNAM     665 (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-
HETNAM   2 665 CARBOXAMIDE
FORMUL      665    C17 H21 Br1 N2 O2

RESIDUE   666     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   I54
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    3 C11  C15  C19
CONECT      C15    3 C12  C16  N26
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C12  C18  O45
CONECT      N26    3 C15  C27  H26
CONECT      C27    3 N26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  C37
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      C37    3 C30  N38  C42
CONECT      N38    2 C37  N39
CONECT      N39    3 N38  C40  H39
CONECT      C40    3 N39  C41  O46
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C37  C41  C47  H42
CONECT      O45    1 C19
CONECT      O46    1 C40
CONECT      C47    4 C42 H471 H472 H473
CONECT      I54    1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H26    1 N26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H39    1 N39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    666             54
HETSYN     666 (5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AM
HETSYN   2 666 INO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE
HETNAM     666 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}P
HETNAM   2 666 HENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE
FORMUL      666    C24 H24 I1 N3 O2

RESIDUE   667     36
CONECT      S1     4 O1   O2   O3   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   C1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 O3   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   C10
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   O5   O4
CONECT      C10    4 C7   C14 H101 H102
CONECT      C11    4 C8   C12 H111 H112
CONECT      O5     1 C9
CONECT      O4     2 C5   C9
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C10  C13 H141 H142
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    667             36
HETNAM     667 6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]BENZOPYRA
HETNAM   2 667 N-3-O-SULFAMATE
FORMUL      667    C14 H15 N1 O5 S1

RESIDUE   669     51
CONECT      O01    2 C02  H01
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08  C10  C27
CONECT      C10    3 N09  C11  C28
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C27
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O15  C25
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  CL9  C20
CONECT      CL9    1 C18
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  CL4
CONECT      CL4    1 C23
CONECT      C25    3 C14  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N09  C12  C26
CONECT      C28    3 C10  O29  O30
CONECT      O29    2 C28  H29
CONECT      O30    1 C28
CONECT      H01    1 O01
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
xxCONECT      H29    1 O29
END   
HET    669             51
HETNAM     669 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE
HETNAM   2 669 -2-CARBOXYLIC ACID
FORMUL      669    C22 H21 Cl2 N1 O5

RESIDUE   672    103
CONECT      C2     4 C4   C3   C1   H2
CONECT      C4     4 C2  H41A  H42  H43
CONECT      C3     3 C2   C9   C5
CONECT      C9     3 C3   C8   H9
CONECT      C8     3 C9   C13  C7
CONECT      C13    4 C8   C15  C14  H13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C14    4 C13 H141 H142 H143
CONECT      C7     3 C8   S16  C6
CONECT      S16    4 C7   N19  O18  O17
CONECT      N19    3 S16  C20 HN19
CONECT      C20    4 N19  C23  C21  H20
CONECT      C23    4 C20  C24 H231 H232
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C28  H29
CONECT      C28    3 C29  C30  C27
CONECT      C30    3 C28  N32  N31
CONECT      N32    3 C30 H321 H322
CONECT      N31    2 C30 HN31
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C21    3 C20  N33  O22
CONECT      N33    3 C21  C38  C34
CONECT      C38    4 N33  C37 H381 H382
CONECT      C37    4 C38  N36 H371 H372
CONECT      N36    3 C37  C39  C35
CONECT      C39    3 N36  C41  O40
CONECT      C41    4 C39  C46  C42  H41
CONECT      C46    4 C41  C45 H461 H462
CONECT      C45    4 C46  N44 H451 H452
CONECT      N44    3 C45  C47  C43
CONECT      C47    3 N44  N49  N48
CONECT      N49    3 C47 H491 H492
CONECT      N48    2 C47 HN48
CONECT      C43    4 N44  C42 H431 H432
CONECT      C42    4 C41  C43 H421 H422
CONECT      O40    1 C39
CONECT      C35    4 N36  C34 H351 H352
CONECT      C34    4 N33  C35 H341 H342
CONECT      O22    1 C21
CONECT      O18    1 S16
CONECT      O17    1 S16
CONECT      C6     3 C7   C10  C5
CONECT      C10    4 C6   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
CONECT      C5     3 C3   C6   H5
CONECT      C1     4 C2   H11  H12 H13A
CONECT      H2     1 C2
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H41    1 C41
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H491    1 N49
CONECT     H492    1 N49
CONECT     HN48    1 N48
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H5     1 C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
END   
HET    672            103
HETNAM     672 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROP
HETNAM   2 672 YLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIP
HETNAM   3 672 ERIDINE-1-CARBOXIMIDAMIDE
FORMUL      672    C36 H54 N8 O4 S1

RESIDUE   675     37
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C12
CONECT      N19    3 C17 H191 H192
CONECT      C12    3 C17  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C2   H10
CONECT      C2     3 C10  C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   C23
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   C13
CONECT      C13    3 C12  C3   H13
CONECT      C23    3 C6   O36  N24
CONECT      O36    1 C23
CONECT      N24    3 C23  C25  H24
CONECT      C25    3 N24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H24    1 N24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    675             37
HETSYN     675 6-(N-PHENYLCARBAMYL)-2-NAPHTHALENECARBOXAMIDINE
HETNAM     675 6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE
FORMUL      675    C18 H15 N3 O1

RESIDUE   678     37
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CV'  C4'
CONECT      CV'    4 C3'  CW' H31B H31A
CONECT      CW'    3 CV'  OX'  OY'
CONECT      OX'    1 CW'
CONECT      OY'    1 CW'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' BR5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT     BR5'    1 C5'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     H31B    1 CV'
CONECT     H31A    1 CV'
CONECT     HC4'    1 C4'
END   
HET    678             37
HETSYN     678 CRA_9678
HETNAM     678 (3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-BROMO-4-OX
HETNAM   2 678 IDOPHENYL)ACETATE
FORMUL      678    C17 H13 Br1 N3 O3 1-

RESIDUE   679     35
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   CL7
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   C8
CONECT      CL7    1 C4
CONECT      C8     3 C6   C9   C11
CONECT      C9     3 C8   C10  N15
CONECT      C10    3 C9   O13  N14
CONECT      C11    3 C8   O12  N14
CONECT      O12    1 C11
CONECT      O13    1 C10
CONECT      N14    3 C10  C11  H14
CONECT      N15    3 C9   C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  CL2
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C16  C20  H21
CONECT      CL2    1 C19
CONECT      C23    3 C20  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H25
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      H14    1 N14
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
xxCONECT      H25    1 O25
END   
HET    679             35
HETSYN     679 I-5
HETNAM     679 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1
HETNAM   2 679 H-PYRROL-3-YLAMINO]-BENZOIC ACID
FORMUL      679    C17 H10 Cl2 N2 O4

RESIDUE   680     20
CONECT      O3     1 N3
CONECT      N3     3 O3   O2   C2
CONECT      O2     1 N3
CONECT      C2     3 N3   C1   C3
CONECT      C1     3 C2   N2   N1
CONECT      N2     3 C1   C5   HN2
CONECT      C5     4 N2   H51  H52  H53
CONECT      N1     2 C1   C4
CONECT      C4     3 N1   N5   N4
CONECT      N5     3 C4  HN51 HN52
CONECT      N4     3 C4   C3   HN4
CONECT      C3     3 C2   N4   O1
CONECT      O1     1 C3
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN4    1 N4
END   
HET    680             20
HETNAM     680 6-METHYLAMINO-5-NITROISOCYTOSINE
FORMUL      680    C5 H7 N5 O3

RESIDUE   681     63
CONECT      C1     4 O1   C2   CVA  H11
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   N1   O2
CONECT      N1     2 C2   N2
CONECT      O2     2 C2   C3
CONECT      N2     2 N1   C3
CONECT      C3     3 O2   N2   C4
CONECT      C4     4 C3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      CVA    4 C1   CVB  NV  HVA1
CONECT      CVB    4 CVA  CV1  CV2 HVB1
CONECT      CV1    4 CVB HV11 HV12 HV13
CONECT      CV2    4 CVB HV21 HV22 HV23
CONECT      NV     3 CVA  COG HNV1
CONECT      COG    3 NV   OCG  CAG
CONECT      OCG    1 COG
CONECT      CAG    4 COG  N2X HAG1 HAG2
CONECT      N2X    3 CAG  C1X  C4X
CONECT      C1X    3 N2X  N1X  C5X
CONECT      N1X    2 C1X  C2X
CONECT      C2X    3 N1X  C3X H2X1
CONECT      C3X    3 C2X  C4X  N3X
CONECT      C4X    3 N2X  C3X  O1X
CONECT      O1X    1 C4X
CONECT      N3X    3 C3X H3X1 H3X2
CONECT      C5X    3 C1X  C6X  C0X
CONECT      C6X    3 C5X  C7X H6X1
CONECT      C7X    3 C6X  C8X H7X1
CONECT      C8X    3 C7X  C9X H8X1
CONECT      C9X    3 C8X  C0X H9X1
CONECT      C0X    3 C5X  C9X H0X1
CONECT      H11    1 C1
CONECT      HO1    1 O1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HVA1    1 CVA
CONECT     HVB1    1 CVB
CONECT     HV11    1 CV1
CONECT     HV12    1 CV1
CONECT     HV13    1 CV1
CONECT     HV21    1 CV2
CONECT     HV22    1 CV2
CONECT     HV23    1 CV2
CONECT     HNV1    1 NV
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     H2X1    1 C2X
CONECT     H3X1    1 N3X
CONECT     H3X2    1 N3X
CONECT     H6X1    1 C6X
CONECT     H7X1    1 C7X
CONECT     H8X1    1 C8X
CONECT     H9X1    1 C9X
CONECT     H0X1    1 C0X
END   
HET    681             63
HETSYN     681 ONO-6818
HETNAM     681 2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TE
HETNAM   2 681 RT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROX
HETNAM   3 681 YETHYL]ACETAMIDE
FORMUL      681    C23 H30 N6 O4

RESIDUE   682     53
CONECT      CX     4 CY   CZ   O5   HX
CONECT      CY     4 CX   N4   C6   HY
CONECT      CZ     3 CX   N13  S16
CONECT      OX     1 C19
CONECT      N4     3 CY   C19  HN4
CONECT      O5     2 CX   HO5
CONECT      C6     4 CY   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   N11  N12
CONECT      N11    2 C10  H11
CONECT      N12    3 C10 H121 H122
CONECT      N13    2 CZ   C14
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 CZ   C15
CONECT      N17    3 C18  C23  H17
CONECT      C18    4 N17  C19  C20  H18
CONECT      C19    3 OX   N4   C18
CONECT      C20    4 C18  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C23    3 N17  N24  O25
CONECT      N24    3 C23 H241 H242
CONECT      O25    1 C23
CONECT      HX     1 CX
CONECT      HY     1 CY
CONECT      HN4    1 N4
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT      H11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    682             53
HETNAM     682 N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO
HETNAM   2 682 }-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE
FORMUL      682    C15 H27 N7 O3 S1

RESIDUE   687     77
CONECT      O76    1 C75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O30
CONECT      C4     3 C3   C5   C75
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C11
CONECT      P7     4 O8   O9   O10  O30
CONECT      O8     1 P7
CONECT      O9     2 P7   H9
CONECT      O10    2 P7   H10
CONECT      C11    4 C6   C12 H111 H112
CONECT      C12    4 C11  C13  N15  H12
CONECT      C13    3 C12  N14  O19
CONECT      N14    3 C13  C20  H14
CONECT      N15    3 C12  C16  H15
CONECT      C16    3 N15  C17  O18
CONECT      C17    4 C16 H171 H172 H173
CONECT      O18    1 C16
CONECT      O19    1 C13
CONECT      C20    4 N14  C21  C26  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    3 C20  N25  O29
CONECT      C27    4 N25  C28 H271 H272
CONECT      C28    3 C27  C53  C57
CONECT      O29    1 C26
CONECT      O30    2 C3   P7
CONECT      C53    3 C28  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  C62
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C28  C56  H57
CONECT      C62    3 C55  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C75    3 O76  C4   H75
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H9     1 O9
xxCONECT      H10    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H75    1 C75
END   
HET    687             77
HETSYN     687 RU84687
HETNAM     687 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-
HETNAM   2 687 YL]-3-FORMYL-O-PHOSPHONOTYROSINAMIDE
FORMUL      687    C31 H34 N3 O8 P1

RESIDUE   688     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   O1
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   O2
CONECT      O1     2 C4   C21
CONECT      O2     2 C6   C11
CONECT      C7     3 C2   O3   O4
CONECT      O3     1 C7
CONECT      O4     2 C7   HO4
CONECT      C11    3 O2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  O11
CONECT      C17    3 C13  N11  N12
CONECT      N11    2 C17 HN11
CONECT      N12    3 C17 H121 H122
CONECT      O11    2 C16 HO11
CONECT      C21    3 O1   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C25  N21  N22
CONECT      N21    3 C27  C29 HN21
CONECT      N22    2 C27  C28
CONECT      C28    3 N22  C29  H28
CONECT      C29    3 N21  C28  H29
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     HO11    1 O11
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     HN21    1 N21
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    688             49
HETSYN     688 ZK-806688
HETNAM     688 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHY
HETNAM   2 688 DRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID
FORMUL      688    C22 H17 N5 O5

RESIDUE   689     45
CONECT      CAN    4 CAK HAN1 HAN2 HAN3
CONECT      CAK    4 CAN  CAJ  CAL  HAK
CONECT      CAJ    4 CAK  CAO  CAI  HAJ
CONECT      CAO    3 CAJ  CAR  CAQ
CONECT      CAR    4 CAO HAR1 HAR2 HAR3
CONECT      CAQ    3 CAO  CAP  HAQ
CONECT      CAP    4 CAQ  CAS  CAL  HAP
CONECT      CAS    4 CAP HAS1 HAS2 HAS3
CONECT      CAL    4 CAK  CAP  CAT  CAM
CONECT      CAT    4 CAL  OAU HAT1 HAT2
CONECT      OAU    2 CAT  HAU
CONECT      CAM    4 CAL  OAH HAM1 HAM2
CONECT      OAH    2 CAM  CAI
CONECT      CAI    4 CAJ  OAH  CAD  HAI
CONECT      CAD    3 CAI  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  OAG  CAF
CONECT      OAG    2 CAA  HAG
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  HAE
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAU    1 OAU
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAI    1 CAI
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAG    1 OAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    689             45
HETNAM     689 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABI
HETNAM   2 689 CYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
FORMUL      689    C18 H24 O3

RESIDUE   693     51
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31B
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    1 CWX
CONECT      C6X    4 CVX  C7X H42A H42B
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    1 C7X
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  F2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      F2B    1 C2B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31B    1 CVX
CONECT     H42A    1 C6X
CONECT     H42B    1 C6X
CONECT     HC4'    1 C4'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    693             51
HETSYN     693 CRA_17693
HETNAM     693 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'-
HETNAM   2 693 FLUORO-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE
FORMUL      693    C24 H17 F1 N4 O5 2-

RESIDUE   694     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   BR1
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   S1   C11
CONECT      S1     2 C7   C10
CONECT      C11    3 C10  O1   O2
CONECT      O1     2 C11  HO1
CONECT      O2     1 C11
CONECT      O3     2 C9   C12
CONECT      C12    4 O3   C13 H121 H122
CONECT      C13    3 C12  O4   O5
CONECT      O4     2 C13  HO4
CONECT      O5     1 C13
CONECT      BR1    1 C8
CONECT      O6     2 C3   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    694             30
HETNAM     694 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE
HETNAM   2 694 -2-CARBOXYLIC ACID
FORMUL      694    C13 H9 Br1 O6 S1

RESIDUE   696     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8   HN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 CN4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    696             42
HETSYN     696 CRA_8696
HETNAM     696 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL
HETNAM   2 696 -2-OLATE
FORMUL      696    C21 H17 N3 O1

RESIDUE   697     28
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O11    2 C1   H11
CONECT      C12    3 C4   C13  O16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  O16  C20
CONECT      O16    2 C12  C15
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  C7
CONECT      O23    2 C18  H23
CONECT      C7     2 C20  N27
CONECT      N27    1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 O11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H23    1 O23
END   
HET    697             28
HETNAM     697 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRI
HETNAM   2 697 LE
FORMUL      697    C15 H9 N1 O3

RESIDUE   698     62
CONECT      O24    1 C22
CONECT      C22    3 O24  O1   C15
CONECT      O1     2 C22  H1
CONECT      C15    4 C22  C14  C16  H15
CONECT      C14    4 C15  C20  N12  H14
CONECT      C20    3 C14  N1   S1
CONECT      N1     2 C20  C28
CONECT      C28    3 N1   C27  H28
CONECT      C27    3 C28  S1   H27
CONECT      S1     2 C20  C27
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C33  C34  N12
CONECT      C33    4 C17  C37 H331 H332
CONECT      C37    4 C33  C40  C44  H37
CONECT      C40    4 C37 H401 H402 H403
CONECT      C44    4 C37 H441 H442 H443
CONECT      C34    3 C17  O35  O36
CONECT      O35    1 C34
CONECT      O36    2 C34  H36
CONECT      N12    3 C14  C17  C11
CONECT      C11    3 N12  O13  C5
CONECT      O13    1 C11
CONECT      C5     3 C11  C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   HA
CONECT      C2     3 C3   C1   C51
CONECT      C51    4 C2   C9   C8   C7
CONECT      C9     4 C51 H9C1 H9C2 H9C3
CONECT      C8     4 C51 H8C1 H8C2 H8C3
CONECT      C7     4 C51 H7C1 H7C2 H7C3
CONECT      H1     1 O1
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 C37
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
xxCONECT      H36    1 O36
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      HA     1 C1
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    698             62
HETNAM     698 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-TH
HETNAM   2 698 IAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID
FORMUL      698    C24 H30 N2 O5 S1

RESIDUE   699     54
CONECT      F54    1 C51
CONECT      C51    4 F54  F52  F53  C2
CONECT      F52    1 C51
CONECT      F53    1 C51
CONECT      C2     3 C51  C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   C11
CONECT      C11    3 C5   O13  N12
CONECT      O13    1 C11
CONECT      N12    3 C11  C17  C14
CONECT      C17    4 N12  C34  C33  C16
CONECT      C34    3 C17  O36  O35
CONECT      O36    2 C34  H36
CONECT      O35    1 C34
CONECT      C33    4 C17  C37 H331 H332
CONECT      C37    4 C33  C44  C40  H37
CONECT      C44    4 C37 H441 H442 H443
CONECT      C40    4 C37 H401 H402 H403
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C22  C14  H15
CONECT      C22    3 C15  O25  O24
CONECT      O25    2 C22  H25
CONECT      O24    1 C22
CONECT      C14    4 N12  C15  C20  H14
CONECT      C20    3 C14  S29  C26
CONECT      S29    2 C20  C28
CONECT      C26    3 C20  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 S29  C27  H28
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H161    1 C16
CONECT     H162    1 C16
xxCONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H15    1 C15
xxCONECT      H25    1 O25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H27    1 C27
END   
HET    699             54
HETNAM     699 (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETH
HETNAM   2 699 YL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID
FORMUL      699    C22 H22 F3 N1 O5 S1

RESIDUE   6AB     17
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    6AB             17
HETNAM     6AB 6-AMINOBENZOIC ACID
FORMUL      6AB    C7 H7 N1 O2

RESIDUE   6AP     17
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    6AP             17
HETSYN     6AP 2,6-DIAMINOPURINE
HETNAM     6AP 9H-PURINE-2,6-DIAMINE
FORMUL      6AP    C5 H6 N6

RESIDUE   6C3     37
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C2   C8   C15
CONECT      C8     3 C7   C9   C17
CONECT      C9     3 C8   N1   O1
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C7   C10  C14
CONECT      C16    3 C17  C18  H16
CONECT      C19    4 C18 H191 H192 H193
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C1   C9   HN1
CONECT      CL1    1 C4
CONECT      O1     1 C9
CONECT      C17    3 C8   C16  O2
CONECT      O2     2 C17  N2
CONECT      N2     2 O2   C18
CONECT      C18    3 C16  C19  N2
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
END   
HET    6C3             37
HETNAM     6C3 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1
HETNAM   2 6C3 H)-ONE
FORMUL      6C3    C19 H13 Cl1 N2 O2

RESIDUE   6CA     70
CONECT      O35    1 C33
CONECT      C33    3 O35  O34  C32
CONECT      O34    2 C33  H34
CONECT      C32    3 C33  C36  C31
CONECT      C36    3 C32  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C31  H39
CONECT      C31    3 C32  C39  N30
CONECT      N30    3 C31  C27  H30
CONECT      C27    3 N30  C28  C26
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C24  H29
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C29  C25  O23
CONECT      O23    2 C24  C22
CONECT      C22    4 O23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C11
CONECT      C11    3 O16  C12  C10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   C5
CONECT      C5     3 C8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   C1
CONECT      C1     3 C2   O14  O15
CONECT      O14    2 C1   H14
CONECT      O15    1 C1
CONECT      H34    1 O34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H30    1 N30
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H14    1 O14
END   
HET    6CA             70
HETNAM     6CA 4'-{6-[4-(2-CARBOXYPHENYLAMINO)-PHENOXY]-HEXYLOXY}-BIPH
HETNAM   2 6CA ENYL-4-CARBOXYLIC ACID
FORMUL      6CA    C32 H31 N1 O6

RESIDUE   6CL     28
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   CZ   NZ   HE
CONECT      CZ     3 CE   OH1  OH2
CONECT      OH1    1 CZ
CONECT      OH2    2 CZ   HH2
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 CE
CONECT      HH2    1 OH2
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      HXT    1 OXT
END   
HET    6CL             28
HETNAM     6CL 6-CARBOXYLYSINE
FORMUL      6CL    C7 H15 N2 O4 1+

RESIDUE   6CP     45
CONECT      C2     3 N1   N3   N2
CONECT      C8     3 N7   N9   H8
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  CL1
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C8   C5   H7
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      CL1    1 C19
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H7     1 N7
CONECT      H2     1 N2
CONECT      H18    1 C18
END   
HET    6CP             45
HETNAM     6CP 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE
FORMUL      6CP    C18 H20 Cl1 N5 O1

RESIDUE   6CT     41
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HO1P
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3'  C'   H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  N1   C'   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      C'     4 C4'  C1'  CM'  H'
CONECT      CM'    4 C'  HM'1 HM'2 HM'3
xxCONECT     HO1P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT      H'     1 C'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    6CT             41
HETNAM     6CT PHOSPHORIC ACID MONO-[5-HYDROXYMETHYL-2-METHYL-3-THYMIN
HETNAM   2 6CT YL-CYCLOPENTYLMETHYL]ESTER GROUP
FORMUL      6CT    C12 H19 N2 O7 P1

RESIDUE   6CW     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE3  CE2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CD1    3 CG   NE1  HD1
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CLL  CZ3
CONECT      CLL    1 CH2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE3    1 CE3
CONECT      HE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
END   
HET    6CW             27
HETNAM     6CW 6-CHLORO-L-TRYPTOPHAN
FORMUL      6CW    C11 H11 Cl1 N2 O2

RESIDUE   6DE     34
CONECT      O14    1 C13
CONECT      C13    3 O14  O15  C12
CONECT      O15    2 C13  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C12    3 C13  C18  C10
CONECT      C18    3 C12  C19  N1
CONECT      C19    4 C18 H191 H192 H193
CONECT      C10    3 C12  C11  N9
CONECT      C11    4 C10 H111 H112 H113
CONECT      N9     2 C10  N1
CONECT      N1     3 C18  N9   C2
CONECT      C2     3 N1   C3   C8
CONECT      C3     3 C2   CL4  C5
CONECT      CL4    1 C3
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   H8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    6DE             34
HETNAM     6DE 1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLI
HETNAM   2 6DE C ACID ETHYL ESTER
FORMUL      6DE    C14 H15 Cl1 N2 O2

RESIDUE   6EA     51
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C11    3 C4   C12  N16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  N16  C22
CONECT      N16    2 C11  C15
CONECT      C19    3 C14  C20  O25
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 C15  N21  H22
CONECT      O25    2 C19  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  N30  C31  H27
CONECT      N30    3 C27 H301 H302
CONECT      C31    4 C27  C33 H311 H312
CONECT      C33    3 C31  C36  C39
CONECT      C36    3 C33  N37  H36
CONECT      N37    3 C36  C38  H37
CONECT      C38    3 N37  C39  C43
CONECT      C39    3 C33  C38  C46
CONECT      C43    3 C38  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C39  C45  H46
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H36    1 C36
CONECT      H37    1 N37
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
END   
HET    6EA             51
HETNAM     6EA (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAP
HETNAM   2 6EA HTYRIDIN-5-YLOXY)-EHYLAMINE
FORMUL      6EA    C24 H21 N5 O1

RESIDUE   6FA     87
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  O6   C7
CONECT      O6     2 C6   HO6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P    PA
CONECT      PA     4 O3P  O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4X
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5X
CONECT      C5X    3 N7A  C6A  C4X
CONECT      C6A    3 C5X  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4X
CONECT      C4X    3 N9A  C5X  N3A
CONECT      HN3    1 N3
CONECT      HO6    1 O6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
END   
HET    6FA             87
HETNAM     6FA 6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      6FA    C27 H33 N9 O16 P2

RESIDUE   6GP     33
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   C8
CONECT      O7     1 C7
CONECT      C8     3 C7   O8   O9
CONECT      O8     1 C8
CONECT      C9     4 O9   H91  H92  H93
CONECT      O9     2 C8   C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    6GP             33
HETNAM     6GP METHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE
FORMUL      6GP    C9 H15 N1 O8

RESIDUE   6HA     39
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  C6'  N9   H1'
CONECT      C6'    4 O4'  C1' H6'1 H6'2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    6HA             39
HETNAM     6HA 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(ADENIN-9-YL)-6'-O-PHOSP
HETNAM   2 6HA HORYL-D-ARABINO-HEXITOL
FORMUL      6HA    C11 H16 N5 O6 P1

RESIDUE   6HC     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  C6'  N1   H1'
CONECT      C6'    4 O4'  C1' H6'1 H6'2
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    6HC             37
HETNAM     6HC 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(CYTOSIN-1-YL)-6'-O-PHOS
HETNAM   2 6HC PHORYL-D-ARABINO-HEXITOL
FORMUL      6HC    C10 H16 N3 O7 P1

RESIDUE   6HG     40
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  C6'  N9   H1'
CONECT      C6'    4 O4'  C1' H6'1 H6'2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    6HG             40
HETNAM     6HG 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(GUANIN-9-YL)-6'-O-PHOSP
HETNAM   2 6HG HORYL-D-ARABINO-HEXITOL
FORMUL      6HG    C11 H16 N5 O7 P1

RESIDUE   6HT     39
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  C6'  N1   H1'
CONECT      C6'    4 O4'  C1' H6'1 H6'2
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    6HT             39
HETNAM     6HT 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(THYMIN-1-YL)-6'-O-PHOSP
HETNAM   2 6HT HORYL-D-ARABINO-HEXITOL
FORMUL      6HT    C11 H17 N2 O8 P1

RESIDUE   6IA     52
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C12  HN6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C12    4 N6   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT      H2     1 C2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    6IA             52
HETNAM     6IA N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6IA    C15 H24 N5 O7 P1

RESIDUE   6IG     68
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1   C20  HN3
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N5  H151 H152
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT      C20    4 N3   C21 H201 H202
CONECT      C21    4 C20  C25 H211 H212
CONECT      C22    3 C23  C27  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    6IG             68
HETNAM     6IG 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOL
HETNAM   2 6IG IN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE
FORMUL      6IG    C27 H35 N5 O1

RESIDUE   6IN     52
CONECT      C1     3 C2   C6   O41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C1   C5   H6
CONECT      N10    3 C4   C7   C13
CONECT      C7     3 N10  C12  C27
CONECT      C12    3 C5   C7   C32
CONECT      C13    4 N10  C14 H131 H132
CONECT      C14    3 C13  C17  C21
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C14  C20  H21
CONECT      C27    4 C7  H271 H272 H273
CONECT      C32    4 C12  C34 H321 H322
CONECT      C34    3 C32  N37  O40
CONECT      N37    3 C34 H371 H372
CONECT      O40    1 C34
CONECT      O41    2 C1   C42
CONECT      C42    4 O41  C43 H421 H422
CONECT      C43    4 C42  C46 H431 H432
CONECT      C46    4 C43  C49 H461 H462
CONECT      C49    3 C46  O52  O54
CONECT      O52    2 C49  HXT
CONECT      O54    1 C49
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H371    1 N37
CONECT     H372    1 N37
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H461    1 C46
CONECT     H462    1 C46
xxCONECT      HXT    1 O52
END   
HET    6IN             52
HETNAM     6IN 4-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOXY
HETNAM   2 6IN )-BUTYRIC ACID
FORMUL      6IN    C22 H24 N2 O4

RESIDUE   6IP     33
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   C3   N18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N18
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  C17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 C12  N15  C17
CONECT      C17    3 C9   C16  H17
CONECT      N18    2 C2   C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN15    1 N15
CONECT      H17    1 C17
END   
HET    6IP             33
HETNAM     6IP 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE
FORMUL      6IP    C15 H15 N3

RESIDUE   6MA     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6   C1   H61
CONECT      C1     4 N6   H11  H12  H13
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    6MA             39
HETNAM     6MA N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MA    C11 H16 N5 O6 P1

RESIDUE   6MC     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6   C1   H61
CONECT      C1     4 N6   H11  H12  H13
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    6MC             39
HETNAM     6MC CIS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MC    C11 H16 N5 O6 P1

RESIDUE   6MI     42
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      N1M    3 C2M  C8A  C1'
CONECT      C2M    3 N1M  O2M  C3M
CONECT      O2M    1 C2M
CONECT      C3M    3 C2M  N4M  C3I
CONECT      N4M    2 C3M  C4A
CONECT      C4A    3 N4M  C8A  C5M
CONECT      C8A    3 N1M  C4A  N8M
CONECT      N8M    3 C8A  C7M  H8M
CONECT      C7M    3 N8M  N7M  N6M
CONECT      N7M    3 C7M H7M1 H7M2
CONECT      N6M    2 C7M  C5M
CONECT      C5M    3 C4A  N6M  O5M
CONECT      O5M    1 C5M
CONECT      C3I    4 C3M H3I1 H3I2 H3I3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1M  C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  H3T
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H8M    1 N8M
CONECT     H7M1    1 N7M
CONECT     H7M2    1 N7M
CONECT     H3I1    1 C3I
CONECT     H3I2    1 C3I
CONECT     H3I3    1 C3I
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
END   
HET    6MI             42
HETNAM     6MI 6-METHYL-8-(2-DEOXY-RIBOFURANOSYL)ISOXANTHOPTERIDINE
FORMUL      6MI    C12 H16 N5 O8 P1

RESIDUE   6MO      1
END   
HET    6MO              1
HETNAM     6MO MOLYBDENUM(VI) ION
FORMUL      6MO    Mo1 6+

RESIDUE   6MP     16
CONECT      N9     2 C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C7   C5
CONECT      C7     4 C6   H71  H72  H73
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N9   N7   H8
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN7    1 N7
CONECT      H8     1 C8
END   
HET    6MP             16
HETNAM     6MP 6-METHYLPURINE
FORMUL      6MP    C6 H6 N4

RESIDUE   6MR     50
CONECT      CD2    3 CE3  CE2  CG
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1 HNE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      N      3 CA   SAZ  HN
CONECT      SAZ    4 N    OBE  OAP  CAY
CONECT      OBE    1 SAZ
CONECT      OAP    1 SAZ
CONECT      CAY    3 SAZ  CAX  CAO
CONECT      CAX    3 CAY  CAW  HAX
CONECT      CAW    3 CAX  CAM  HAW
CONECT      CAO    3 CAY  CAN  HAO
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAW  CAN  CAL
CONECT      CAL    3 CAM  CAK  CAV
CONECT      CAK    3 CAL  CAJ  HAK
CONECT      CAJ    3 CAK  CAT  HAJ
CONECT      CAT    3 CAJ  I    CAU
CONECT      I      1 CAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAL  CAU  HAV
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT     HNE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HN     1 N
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
END   
HET    6MR             50
HETNAM     6MR N-[(4'-IODOBIPHENYL-4-YL)SULFONYL]-D-TRYPTOPHAN
FORMUL      6MR    C23 H19 I1 N2 O4 S1

RESIDUE   6MT     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6   C1   H61
CONECT      C1     4 N6   H11  H12  H13
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    6MT             39
HETNAM     6MT TRANS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MT    C11 H16 N5 O6 P1

RESIDUE   6MZ     40
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      N9     3 C4   C8   C1'
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   C9   H6
CONECT      C9     4 N6  H9C1 H9C2  H9
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HB
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O3P    2 P    H3P
CONECT      H2     1 C2
xxCONECT      H1P    1 O1P
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      HB     1 O3'
xxCONECT      H3P    1 O3P
CONECT      H6     1 N6
CONECT      H9     1 C9
END   
HET    6MZ             40
HETNAM     6MZ N6-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MZ    C11 H16 N5 O7 P1

RESIDUE   6NA     20
CONECT      CA     4 C    CB  HAC1 HAC2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   C6  HDC1 HDC2
CONECT      C6     4 CD  H6C1 H6C2 H6C3
CONECT      OXT    2 C    HXT
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      HXT    1 OXT
END   
HET    6NA             20
HETNAM     6NA HEXANOIC ACID
FORMUL      6NA    C6 H12 O2

RESIDUE   6NH     38
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     2 C7   HN2
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C5'
CONECT      C5'    3 C8   C4'  N1'
CONECT      C4'    3 C5'  O4'  C3'
CONECT      O4'    2 C4'  H4'
CONECT      C3'    3 C4'  N2'  C1B
CONECT      N2'    3 C3'  N1'  H2'
CONECT      N1'    2 C5'  N2'
CONECT      C1B    3 C3'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H4'    1 O4'
CONECT      H2'    1 N2'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    6NH             38
HETNAM     6NH 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOL
HETNAM   2 6NH E-5-CARBOXAMIDINE
FORMUL      6NH    C17 H14 N6 O1

RESIDUE   6NI     17
CONECT      C6     3 C7   C5   N10
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C8   C4   C3
CONECT      C4     3 C9   C5   H41
CONECT      C5     3 C6   C4   H51
CONECT      N1     3 C8   N2  HN11
CONECT      N2     2 N1   C3
CONECT      C3     3 C9   N2   H31
CONECT      N10    3 C6   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      H71    1 C7
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT     HN11    1 N1
CONECT      H31    1 C3
END   
HET    6NI             17
HETNAM     6NI 6-NITROINDAZOLE
FORMUL      6NI    C7 H5 N3 O2

RESIDUE   6NP     62
CONECT      C1     3 N1   C4   N4
CONECT      N1     2 C1   N2
CONECT      N2     2 N1   C2
CONECT      C2     3 N2   C3   C17
CONECT      C3     3 C2   C5   C4
CONECT      C5     3 C3   C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N3   H7
CONECT      N3     2 C7   C8
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C5   C8   H9
CONECT      C4     3 C1   C3   H4
CONECT      C10    4 C16  C27 H101 H102
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C11  C15
CONECT      C17    3 C2   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  C21  C26
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C19  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C20  C25  H26
CONECT      C27    4 C10  C28  N5   H27
CONECT      C28    4 C27  N4  H281 H282
CONECT      N4     3 C1   C28  C29
CONECT      C29    4 N4   C30 H291 H292
CONECT      C30    4 C29  N5  H301 H302
CONECT      N5     3 C27  C30  HN5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN5    1 N5
END   
HET    6NP             62
HETNAM     6NP 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PY
HETNAM   2 6NP RIDIN-4-YL)PYRAZINE
FORMUL      6NP    C30 H27 N5

RESIDUE   6OG     40
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C6   C
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C      4 O6   H1   H2   H3
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
xxCONECT     HOP3    1 OP3
END   
HET    6OG             40
HETNAM     6OG 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE
FORMUL      6OG    C11 H16 N5 O7 P1

RESIDUE   6PC     14
CONECT      C1     3 C2   C6   N2
CONECT      C3     3 C4   N2   H3
CONECT      C4     3 C3   C5   H4
CONECT      C2     3 C1   O1   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     1 C2
CONECT      O2     2 C2   HO2
CONECT      N2     2 C1   C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    6PC             14
HETSYN     6PC PICOLINIC ACID
HETNAM     6PC PYRIDINE-2-CARBOXYLIC ACID
FORMUL      6PC    C6 H5 N1 O2

RESIDUE   6PE     60
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O8
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   C3   O6   H3
CONECT      C3     4 C2   O4   H4   H5
CONECT      O4     2 C3   C4
CONECT      C4     3 O4   O5   C5
CONECT      O5     1 C4
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   H14  H15  H16
CONECT      O6     2 C2   C10
CONECT      C10    3 O6   O7   C11
CONECT      O7     1 C10
CONECT      C11    4 C10  C12  H17  H18
CONECT      C12    4 C11  C13  H19  H20
CONECT      C13    4 C12  C14  H21  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    4 C14  H25  H26  H27
CONECT      O8     2 P1   C16
CONECT      C16    4 O8   C17  H28  H29
CONECT      C17    4 C16  N1   H30  H31
CONECT      N1     3 C17  H32  H33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 N1
CONECT      H33    1 N1
END   
HET    6PE             60
HETNAM     6PE 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
FORMUL      6PE    C17 H33 N1 O8 P1 1-

RESIDUE   6PG     30
CONECT      C1     3 C2   O1A  O1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1A    1 C1
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    6PG             30
HETNAM     6PG 6-PHOSPHOGLUCONIC ACID
FORMUL      6PG    C6 H13 O10 P1

RESIDUE   6PL    137
CONECT      C26    4 C25 H261 H262 H263
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C12  O11  O3
CONECT      O11    1 C11
CONECT      O3     2 C11  C3
CONECT      C3     4 O3   C2   H31  H32
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      N      4 C5   C7   C8   C6
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C6     4 N    H61  H62  H63
CONECT      O2     2 C2   C31
CONECT      C31    3 O2   O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT      H2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    6PL            137
HETSYN     6PL 1-PALMITOYL-2-STEAROYL-SN-GLYCERO-3-PHOSPHOCHOLINE
HETNAM     6PL (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOX
HETNAM   2 6PL Y)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-O
HETNAM   3 6PL XIDE
FORMUL      6PL    C42 H85 N1 O8 P1 1+

RESIDUE   6PR     27
CONECT      OAH    2 PAP HOAH
CONECT      PAP    4 OAH  OAG  OAE  CAJ
CONECT      OAG    1 PAP
CONECT      OAE    2 PAP HOAE
CONECT      CAJ    4 PAP  CAN HAJ1 HAJ2
CONECT      CAN    3 CAJ  OAD  N
CONECT      OAD    1 CAN
CONECT      N      3 CAN  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD2  OD1
CONECT      OD2    2 CG  HOD2
CONECT      OD1    1 CG
CONECT      C      3 CA   O    NAA
CONECT      O      1 C
CONECT      NAA    3 C   HAA1 HAA2
xxCONECT     HOAH    1 OAH
xxCONECT     HOAE    1 OAE
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HOD2    1 OD2
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    6PR             27
HETSYN     6PR (PHOSPHONOACETYL)-L-ALPHA-ASPARAGINE
HETNAM     6PR (S)-4-AMINO-4-OXO-3-(2-PHOSPHONOACETAMIDO)BUTANOIC ACID
FORMUL      6PR    C6 H11 N2 O7 P1

RESIDUE   6SA    129
CONECT      CR1    4 CR2  OR1  OR5  HR1
CONECT      CR2    4 CR1  CR3  OR2  HR2
CONECT      CR3    4 CR2  CR4  OR3  HR3
CONECT      CR4    4 CR3  CR5  OR4  HR4
CONECT      CR5    4 CR4  CR6  OR5  HR5
CONECT      CR6    4 CR5  OR6 HR61 HR62
CONECT      OR1    2 CR1  CW6
CONECT      OR2    2 CR2  H5
CONECT      OR3    2 CR3  H4
CONECT      OR4    2 CR4  CY1
CONECT      OR5    2 CR1  CR5
CONECT      OR6    2 CR6  HR6
CONECT      CY1    4 OR4  CY2  OY5  HY1
CONECT      CY2    4 CY1  CY3  OY2  HY2
CONECT      CY3    4 CY2  CY4  OY3  HY3
CONECT      CY4    4 CY3  CY5  NY4  H1
CONECT      CY5    4 CY4  CY6  OY5  HY5
CONECT      CY6    4 CY5 HY61 HY62 HY63
CONECT      OY2    2 CY2  H3
CONECT      OY3    2 CY3  H2
CONECT      NY4    3 CY4  CQ1  HY4
CONECT      OY5    2 CY1  CY5
CONECT      CQ1    4 NY4  CQ2  CQ6  HQ1
CONECT      CQ2    4 CQ1  OQ2  CQ3  HQ2
CONECT      OQ2    2 CQ2  H10
CONECT      CQ3    4 CQ2  OQ3  CQ4  HQ3
CONECT      OQ3    2 CQ3  H11
CONECT      CQ4    4 CQ3  OQ4  CQ5  HQ4
CONECT      OQ4    2 CQ4  CP1
CONECT      CQ5    3 CQ4  CQ6  CQ7
CONECT      CQ6    3 CQ1  CQ5  HQ6
CONECT      CQ7    4 CQ5  OQ7 HQ71 HQ72
CONECT      OQ7    2 CQ7  HQ7
CONECT      CW1    4 CW2  OW5  OW1  HW1
CONECT      CW2    4 CW1  CW3  OW2  HW2
CONECT      CW3    4 CW2  CW4  OW3  HW3
CONECT      CW4    4 CW3  CW5  OW4  HW4
CONECT      CW5    4 CW4  CW6  OW5  HW5
CONECT      CW6    4 OR1  CW5 HW61 HW62
CONECT      OW2    2 CW2  H7
CONECT      OW3    2 CW3  H8
CONECT      OW4    2 CW4  H9
CONECT      OW5    2 CW1  CW5
CONECT      OW1    2 CW1  H6
CONECT      CP1    4 OQ4  CP2  OP5  HP1
CONECT      CP2    4 CP1  CP3  OU2  HP2
CONECT      CP3    4 CP2  CP4  OP3  HP3
CONECT      CP4    4 CP3  CP5  OP4  HP4
CONECT      CP5    4 CP4  CP6  OP5  HP5
CONECT      CP6    4 CP5  OP6 HP61 HP62
CONECT      OU2    2 CP2  HU2
CONECT      OP3    2 CP3  H15
CONECT      OP4    2 CP4  CV1
CONECT      OP5    2 CP1  CP5
CONECT      OP6    2 CP6  HP6
CONECT      CV1    4 OP4  CV2  OV5  HV1
CONECT      CV2    4 CV1  CV3  OV2  HV2
CONECT      CV3    4 CV2  CV4  OV3  HV3
CONECT      CV4    4 CV3  CV5  OV4  HV4
CONECT      CV5    4 CV4  CV6  OV5  HV5
CONECT      CV6    4 CV5  OV6 HV61 HV62
CONECT      OV2    2 CV2  H14
CONECT      OV3    2 CV3  H13
CONECT      OV4    2 CV4  H12
CONECT      OV5    2 CV1  CV5
CONECT      OV6    2 CV6  HV6
CONECT      HR1    1 CR1
CONECT      HR2    1 CR2
CONECT      HR3    1 CR3
CONECT      HR4    1 CR4
CONECT      HR5    1 CR5
CONECT     HR61    1 CR6
CONECT     HR62    1 CR6
CONECT      H5     1 OR2
CONECT      H4     1 OR3
CONECT      HR6    1 OR6
CONECT      HY1    1 CY1
CONECT      HY2    1 CY2
CONECT      HY3    1 CY3
CONECT      H1     1 CY4
CONECT      HY5    1 CY5
CONECT     HY61    1 CY6
CONECT     HY62    1 CY6
CONECT     HY63    1 CY6
CONECT      H3     1 OY2
CONECT      H2     1 OY3
CONECT      HY4    1 NY4
CONECT      HQ1    1 CQ1
CONECT      HQ2    1 CQ2
CONECT      H10    1 OQ2
CONECT      HQ3    1 CQ3
CONECT      H11    1 OQ3
CONECT      HQ4    1 CQ4
CONECT      HQ6    1 CQ6
CONECT     HQ71    1 CQ7
CONECT     HQ72    1 CQ7
CONECT      HQ7    1 OQ7
CONECT      HW1    1 CW1
CONECT      HW2    1 CW2
CONECT      HW3    1 CW3
CONECT      HW4    1 CW4
CONECT      HW5    1 CW5
CONECT     HW61    1 CW6
CONECT     HW62    1 CW6
CONECT      H7     1 OW2
CONECT      H8     1 OW3
CONECT      H9     1 OW4
CONECT      H6     1 OW1
CONECT      HP1    1 CP1
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT      HU2    1 OU2
CONECT      H15    1 OP3
CONECT      HP6    1 OP6
CONECT      HV1    1 CV1
CONECT      HV2    1 CV2
CONECT      HV3    1 CV3
CONECT      HV4    1 CV4
CONECT      HV5    1 CV5
CONECT     HV61    1 CV6
CONECT     HV62    1 CV6
CONECT      H14    1 OV2
CONECT      H13    1 OV3
CONECT      H12    1 OV4
CONECT      HV6    1 OV6
END   
HET    6SA            129
HETSYN     6SA 4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYR
HETSYN   2 6SA ANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY
HETSYN   3 6SA -3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO
HETSYN   4 6SA -HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6)
HETSYN   5 6SA -BETA-D-ARABINO-HEXOPYRANOSE
HETNAM     6SA ACARBOSE DERIVED HEXASACCHARIDE
FORMUL      6SA    C37 H63 N1 O28

RESIDUE   6UL    122
CONECT      CBP    4 CBN HBP1 HBP2 HBP3
CONECT      CBN    4 CBP  CAX HBN1 HBN2
CONECT      CAX    4 CBN  CAY HAX1 HAX2
CONECT      CAY    4 CAX  CAZ HAY1 HAY2
CONECT      CAZ    4 CAY  CBA HAZ1 HAZ2
CONECT      CBA    4 CAZ  CBB HBA1 HBA2
CONECT      CBB    4 CBA  CBC HBB1 HBB2
CONECT      CBC    4 CBB  CBD HBC1 HBC2
CONECT      CBD    4 CBC  CBE HBD1 HBD2
CONECT      CBE    4 CBD  CBF HBE1 HBE2
CONECT      CBF    4 CBE  CBG HBF1 HBF2
CONECT      CBG    4 CBF  CBH HBG1 HBG2
CONECT      CBH    4 CBG  CBI HBH1 HBH2
CONECT      CBI    4 CBH  CBJ HBI1 HBI2
CONECT      CBJ    4 CBI  CBK HBJ1 HBJ2
CONECT      CBK    4 CBJ  CBL HBK1 HBK2
CONECT      CBL    4 CBK  CBM HBL1 HBL2
CONECT      CBM    4 CBL  CAW HBM1 HBM2
CONECT      CAW    4 CBM  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CAU HAV1 HAV2
CONECT      CAU    4 CAV  CAT HAU1 HAU2
CONECT      CAT    4 CAU  CAS HAT1 HAT2
CONECT      CAS    4 CAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  OAQ HAR1 HAR2
CONECT      OAQ    2 CAR  CAP
CONECT      CAP    3 OAQ  OBO  CAO
CONECT      OBO    1 CAP
CONECT      CAO    4 CAP  CAN HAO1 HAO2
CONECT      CAN    4 CAO  CAM HAN1 HAN2
CONECT      CAM    4 CAN  CAL HAM1 HAM2
CONECT      CAL    4 CAM  CAK HAL1 HAL2
CONECT      CAK    4 CAL  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  CAH HAI1 HAI2
CONECT      CAH    4 CAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAD HAE1 HAE2
CONECT      CAD    4 CAE  CAC HAD1 HAD2
CONECT      CAC    4 CAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC  CAA HAB1 HAB2
CONECT      CAA    4 CAB HAA1 HAA2 HAA3
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBP3    1 CBP
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    6UL            122
HETNAM     6UL TETRACOSYL PALMITATE
FORMUL      6UL    C40 H80 O2

RESIDUE   6WO      2
CONECT      W      1 O1
CONECT      O1     1 W
END   
HET    6WO              2
HETNAM     6WO OXO-TUNGSTEN(VI)
FORMUL      6WO    O1 W1 4+

RESIDUE   700     50
CONECT      C10    4 C11  C17 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C11  C15 H161
CONECT      C17    4 C10  C18  N1  H171
CONECT      C18    3 C17  O2   N3
CONECT      O2     1 C18
CONECT      N3     3 C18  C19  C22
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  C21  C22 H201
CONECT      C21    3 C20  O3   O4
CONECT      O3     1 C21
CONECT      O4     2 C21  HO4
CONECT      C22    4 N3   C20 H221 H222
CONECT      N1     3 C17  C9   HN1
CONECT      C9     3 N1   C8   O1
CONECT      C8     3 C9   C7   N2
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   N2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C6   C4   H5
CONECT      N2     3 C8   C1   HN2
CONECT      O1     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT      HO4    1 O4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN2    1 N2
END   
HET    700             50
HETSYN     700 CP403700, (S)-1-{2-[(5-CHLORO-1H-INDOLE-2-CARBONYL)-AMI
HETSYN   2 700 NO]-3-PHENYL-PROPIONYL}-AZETIDINE-3-CARBOXYLATE
HETNAM     700 [5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE
HETNAM   2 700 -3-CARBOXYLIC ACID
FORMUL      700    C22 H20 Cl1 N3 O4

RESIDUE   701     53
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   S6
CONECT      C9     3 C4   C8   C6
CONECT      C8     4 C9  H8C1 H8C2 H8C3
CONECT      S1     4 O2   O1   N1   C6
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      S6     2 C1   C4
CONECT      C6     3 C9   S1   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H6     1 C6
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    701             53
HETNAM     701 (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-
HETNAM   2 701 MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE
HETNAM   3 701 -1-SULFONAMIDE
FORMUL      701    C18 H24 Cl1 N3 O5 S2

RESIDUE   703     51
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   O8   O9
CONECT      O8     1 N7
CONECT      O9     1 N7
CONECT      C10    3 C5   S11  C14
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  C17
CONECT      C13    3 C12  C14  N15
CONECT      C14    3 C10  C13  H14
CONECT      N15    3 C13  C16  C18
CONECT      C16    3 N15  C17  C20
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 N15  N19  S21
CONECT      N19    3 C18  C20  C23
CONECT      C20    3 C16  N19  O22
CONECT      S21    1 C18
CONECT      O22    1 C20
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N26 H251 H252
CONECT      N26    3 C25  C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  O29 H281 H282
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    703             51
HETSYN     703 6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO-
HETSYN   2 703 5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZ
HETSYN   3 703 OL-7-ONE
HETNAM     703 5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO
HETNAM   2 703 -4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-
HETNAM   3 703 ONE
FORMUL      703    C21 H20 N4 O4 S2

RESIDUE   709     41
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N14
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 C4   N12  N13
CONECT      N12    3 C11 H121 H122
CONECT      N13    2 C11  H13
CONECT      N14    3 C7   C15  H14
CONECT      C15    3 N14  C16  O17
CONECT      C16    3 C15  C18  C22
CONECT      O17    1 C15
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O24
CONECT      C22    3 C16  C21  C23
CONECT      C23    4 C22 H231 H232 H233
CONECT      O24    2 C21  H24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 N13
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 O24
END   
HET    709             41
HETSYN     709 N-{7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}-3-HYDROXY-2-METHY
HETSYN   2 709 LBENZAMIDE
HETNAM     709 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-
HETNAM   2 709 BENZAMIDE
FORMUL      709    C19 H17 N3 O2

RESIDUE   70U     43
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      C5M    4 C5   C8   H71  H72
CONECT      C8     3 C5M  O8   O9
CONECT      O8     1 C8
CONECT      O9     2 C8   C9
CONECT      C9     4 O9   H91  H92  H93
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O3'    2 C3' HO3'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H1'    1 C1'
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT     HO3'    1 O3'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    70U             43
HETNAM     70U 5-(O-METHYLACETO)-2-THIO-2-DEOXY-URIDINE-5'-MONOPHOSPHA
HETNAM   2 70U TE
FORMUL      70U    C12 H17 N2 O10 P1 S1

RESIDUE   710     57
CONECT      C      3 C1   C3   H
CONECT      C1     3 C    C2   C24
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C    C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C2   C4   N
CONECT      N      3 C5   N6   HN
CONECT      N6     2 N    C7
CONECT      C7     3 C4   N6   C8
CONECT      C8     3 C7   N9   C10
CONECT      N9     3 C8   C12  HN9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 N9   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C15  N18 H171 H172
CONECT      N18    3 C17  C19  C23
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 N18  C22 H231 H232
CONECT      C24    3 C1   C25  N28
CONECT      C25    3 C24  N26  C29
CONECT      N26    2 C25  N27
CONECT      N27    3 N26  N28  H27
CONECT      N28    2 C24  N27
CONECT      C29    4 C25  O   H291 H292
CONECT      O      2 C29  HO
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN     1 N
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H27    1 N27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HO     1 O
END   
HET    710             57
HETNAM     710 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZ
HETNAM   2 710 OL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL
FORMUL      710    C24 H25 N7 O1

RESIDUE   711     65
CONECT      N1     2 C1   HN1
CONECT      C1     3 N1   N2   C2
CONECT      N2     3 C1  HN21 HN2A
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C10  H11
CONECT      C12    4 C6   N21 H121 H122
CONECT      N21    3 C12  C21  C28
CONECT      C21    3 N21  C22  N22
CONECT      C22    4 C21 H221 H222 H223
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 N22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  O
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 N21  C23  C27
CONECT      O      2 C26  C31
CONECT      C31    4 O    C32  C35  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  N31 H331 H332
CONECT      N31    3 C33  C34  C36
CONECT      C34    4 N31  C35 H341 H342
CONECT      C35    4 C31  C34 H351 H352
CONECT      C36    3 N31  N32  C37
CONECT      N32    2 C36 HN32
CONECT      C37    4 C36 H371 H372 H373
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     HN22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     HN32    1 N32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    711             65
HETSYN     711 ZK-806711
HETNAM     711 7-[[6-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-2-METHYL-BE
HETNAM   2 711 NZIMIDAZOL-1-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID
FORMUL      711    C27 H31 N6 O1 1+

RESIDUE   712     70
CONECT      C      4 N    C1   C3   C4
CONECT      N      3 C    HN1  HN2
CONECT      C1     3 C    O    O2
CONECT      O      2 C1   C33
CONECT      O2     1 C1
CONECT      C3     4 C   H31A  H32  H33
CONECT      C4     4 C    C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C9   H6
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   C10  H8
CONECT      C9     3 C6   C7   H9
CONECT      C10    3 C5   C8   H10
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C33
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  N17
CONECT      N17    3 C16  S    C24
CONECT      C18    3 C12  N19  O20
CONECT      N19    3 C18  C25 HN19
CONECT      O20    1 C18
CONECT      S      4 N17  C21  O22  O23
CONECT      C21    4 S   H211 H212 H213
CONECT      O22    1 S
CONECT      O23    1 S
CONECT      C24    4 N17 H241 H242 H243
CONECT      C25    4 N19  C26  C32  H25
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C30  H27
CONECT      C28    3 C29  C30  F
CONECT      C29    3 C28  C31  H29
CONECT      C30    3 C27  C28  H30
CONECT      C31    3 C26  C29  H31
CONECT      C32    4 C25 H321 H322 H323
CONECT      F      1 C28
CONECT      C33    4 O    C14 H331 H332
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     HN19    1 N19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    712             70
HETNAM     712 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[ME
HETNAM   2 712 THYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLA
HETNAM   3 712 LANINATE
FORMUL      712    C28 H32 F1 N3 O5 S1

RESIDUE   715     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F10
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F9
CONECT      C6     3 C1   C5   F46
CONECT      F9     1 C5
CONECT      F10    1 C2
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    4 C11  C15  N20  H12
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  N19  O22
CONECT      N19    3 C16  C25  C29
CONECT      N20    3 C12 H201 H202
CONECT      O22    1 C16
CONECT      C25    4 N19  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  C39
CONECT      C28    3 N27  C29  N41
CONECT      C29    4 N19  C28 H291 H292
CONECT      C39    3 N27  N40  C42
CONECT      N40    2 C39  N41
CONECT      N41    2 C28  N40
CONECT      C42    4 C39  F43  F44  F45
CONECT      F43    1 C42
CONECT      F44    1 C42
CONECT      F45    1 C42
CONECT      F46    1 C6
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    715             43
HETNAM     715 (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRI
HETNAM   2 715 AZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)
HETNAM   3 715 BUTAN-2-AMINE
FORMUL      715    C16 H15 F6 N5 O1

RESIDUE   716     61
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N2   C3   HY
CONECT      CZ     3 CX   N10  S13
CONECT      OX     1 CX
CONECT      N2     3 CY   C16  HN2
CONECT      C3     4 CY   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   N8   N9
CONECT      N8     3 C7  HN81 HN82
CONECT      N9     2 C7   HN9
CONECT      N10    2 CZ   C11
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C11  S13  H12
CONECT      S13    2 CZ   C12
CONECT      N14    3 C15  C21  H14
CONECT      C15    4 N14  C16  C18  H15
CONECT      C16    3 N2   C15  O17
CONECT      O17    1 C16
CONECT      C18    4 C15  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 N14  C22  O23
CONECT      C22    3 C21  O24  C25
CONECT      O23    1 C21
CONECT      O24    1 C22
CONECT      C25    3 C22  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL31
CONECT      C30    3 C25  C29  H30
CONECT     CL31    1 C29
CONECT      HY     1 CY
CONECT      HN2    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    716             61
HETNAM     716 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUAN
HETNAM   2 716 IDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMID
HETNAM   3 716 E
FORMUL      716    C22 H27 Cl1 N6 O4 S1

RESIDUE   730     74
CONECT      S1     4 O39  O38  N12  C2
CONECT      O39    1 S1
CONECT      O38    1 S1
CONECT      N12    3 S1   C13 HN12
CONECT      C13    4 N12  C24  C14  H13
CONECT      C24    3 C13  N26  O25
CONECT      N26    3 C24  C31  C27
CONECT      C31    4 N26  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  C32  C28  H29
CONECT      C32    4 C29  C33 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C33  C35 HN34
CONECT      C35    3 N34  N37  N36
CONECT      N37    2 C35 HN37
CONECT      N36    3 C35 H361 H362
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    4 N26  C28 H271 H272
CONECT      O25    1 C24
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C21  C18
CONECT      C21    3 C19  N23  N22
CONECT      N23    2 C21 HN23
CONECT      N22    3 C21 H221 H222
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      C2     3 S1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C11  C4
CONECT      C11    3 C5   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C4   H8
CONECT      C4     3 C5   C8   C3
CONECT      C3     3 C2   C4   H3
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H29    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN34    1 N34
CONECT     HN37    1 N37
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H3     1 C3
END   
HET    730             74
HETNAM     730 (S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTH
HETNAM   2 730 ALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE
FORMUL      730    C28 H35 N7 O3 S1

RESIDUE   735     54
CONECT      C1     4 C2   H34  H35  H36
CONECT      C2     3 C1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   C24
CONECT      S5     2 C4   C6
CONECT      C6     3 C2   S5   C7
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  H41
CONECT      C10    4 N9   C11  H42  H43
CONECT      C11    3 C10  C12  C23
CONECT      C12    3 C11  C13  H47
CONECT      C13    3 C12  C14  H46
CONECT      C14    3 C13  O15  C22
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17  C18  C19
CONECT      C17    4 C16  H48  H49  H50
CONECT      C18    4 C16  H51  H52  H53
CONECT      C19    3 C16  O20  O21
CONECT      O20    2 C19  H54
CONECT      O21    1 C19
CONECT      C22    3 C14  C23  H45
CONECT      C23    3 C11  C22  H44
CONECT      C24    3 C4   C25  C29
CONECT      C25    3 C24  C26  H40
CONECT      C26    3 C25  C27  H39
CONECT      C27    3 C26  C28  C30
CONECT      C28    3 C27  C29  H38
CONECT      C29    3 C24  C28  H37
CONECT      C30    4 C27  F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      H34    1 C1
CONECT      H35    1 C1
CONECT      H36    1 C1
CONECT      H37    1 C29
CONECT      H38    1 C28
CONECT      H39    1 C26
CONECT      H40    1 C25
CONECT      H41    1 N9
CONECT      H42    1 C10
CONECT      H43    1 C10
CONECT      H44    1 C23
CONECT      H45    1 C22
CONECT      H46    1 C13
CONECT      H47    1 C12
CONECT      H48    1 C17
CONECT      H49    1 C17
CONECT      H50    1 C17
CONECT      H51    1 C18
CONECT      H52    1 C18
CONECT      H53    1 C18
xxCONECT      H54    1 O20
END   
HET    735             54
HETNAM     735 2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL
HETNAM   2 735 ]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPAN
HETNAM   3 735 OIC ACID
FORMUL      735    C23 H21 F3 N2 O4 S1

RESIDUE   736     61
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C9
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C3   C10  C24  H9
CONECT      C10    3 C9   C11  C18
CONECT      C11    3 C10  C12  C21
CONECT      C12    3 C11  C13  N1
CONECT      C13    3 C4   C12  H13
CONECT      C18    3 C10  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21 CL40
CONECT      C21    3 C11  C20  H21
CONECT      C24    4 C9   C25  C29  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  S1
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C24  C28 H291 H292
CONECT     CL40    1 C20
CONECT      S1     4 N27  O1   C15  O2
CONECT      N1     3 C12  C2   C7
CONECT      C2     4 N1   C8  H21A  H22
CONECT      C7     4 N1   C14  H71  H72
CONECT      C8     4 C2   N3   H81  H82
CONECT      C14    4 C7   N3  H141 H142
CONECT      N3     3 C8   C14  HN3
CONECT      O1     1 S1
CONECT      C15    4 S1  H151 H152 H153
CONECT      O2     1 S1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN3    1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    736             61
HETNAM     736 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-
HETNAM   2 736 PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE
FORMUL      736    C24 H29 Cl1 N4 O2 S1

RESIDUE   737     78
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N05  C06  HY
CONECT      CZ     3 CX   N31  S34
CONECT      OX     1 CX
CONECT      N05    3 CY   C13  H05
CONECT      C06    4 CY   C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08  C10  H09
CONECT      C10    3 N09  N11  N12
CONECT      N11    3 C10 H111 H112
CONECT      N12    2 C10  H12
CONECT      C13    3 N05  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  N16 H151 H152
CONECT      N16    3 C15  C17  C21
CONECT      C17    3 N16  N18  C23
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  N22
CONECT      C21    3 N16  C20  O30
CONECT      N22    3 C20  C35  H22
CONECT      C23    3 C17  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C29
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 C27 H291 H292 H293
CONECT      O30    1 C21
CONECT      N31    2 CZ   C32
CONECT      C32    3 N31  C33  H32
CONECT      C33    3 C32  S34  H33
CONECT      S34    2 CZ   C33
CONECT      C35    4 N22  C36 H351 H352
CONECT      C36    3 C35  C37  C45
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  N44  H43
CONECT      N44    2 C43  C45
CONECT      C45    3 C36  C40  N44
CONECT      HY     1 CY
CONECT      H05    1 N05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H09    1 N09
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 C19
CONECT      H22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
END   
HET    737             78
HETNAM     737 N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-2-{6-OXO-
HETNAM   2 737 5-[(QUINOLIN-8-YLMETHYL)-AMINO]-2-M-TOLYL-6H-PYRIMIDIN-
HETNAM   3 737 1-YL}-ACETAMIDE
FORMUL      737    C32 H33 N9 O3 S1

RESIDUE   738     34
CONECT      F19    1 C16
CONECT      C16    3 F19  C18  C14
CONECT      C18    3 C16  C21  H18
CONECT      C21    3 C18  C20  H21
CONECT      C20    3 C21  C17  H20
CONECT      C17    3 C20  C14  H17
CONECT      C14    3 C16  C17  C13
CONECT      C13    3 C14  O15  N10
CONECT      O15    1 C13
CONECT      N10    3 C13  C5  HN10
CONECT      C5     3 N10  C2   S7
CONECT      C2     3 C5   C6   C1
CONECT      C6     2 C2   N11
CONECT      N11    1 C6
CONECT      S7     2 C5   C3
CONECT      C3     3 S7   C8   C1
CONECT      C8     4 C3   C12  H81  H82
CONECT      C12    4 C8   C9  H121 H122
CONECT      C9     4 C12  C4   H91  H92
CONECT      C4     4 C9   C1   H41  H42
CONECT      C1     3 C2   C3   C4
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT     HN10    1 N10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    738             34
HETNAM     738 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluo
HETNAM   2 738 robenzamide
FORMUL      738    C16 H13 F1 N2 O1 S1

RESIDUE   739     73
CONECT      CBC    4 SCC  CAC HBC1 HBC2
CONECT      SCC    2 CBC  HCC
CONECT      CC     4 CAC  NI  HCC1 HCC2
CONECT      NC     3 CAC HNC1 HNC2
CONECT      CAC    4 CBC  CC   NC   HAC
CONECT      NI     3 CC   CAI  HNI
CONECT      CAI    4 NI   CBI  CI   HAI
CONECT      CBI    4 CAI  CCI  CDI  HBI
CONECT      CCI    4 CBI HCI1 HCI2 HCI3
CONECT      CDI    4 CBI  CEI HDI1 HDI2
CONECT      CEI    4 CDI HEI1 HEI2 HEI3
CONECT      CI     4 CAI  O'F  HI1  HI2
CONECT      O'F    2 CI   CAF
CONECT      CAF    4 O'F  CBF  CF   HAF
CONECT      CBF    4 CAF  CCF HBF1 HBF2
CONECT      CCF    3 CBF  CDF  CEF
CONECT      CDF    3 CCF  CFF  HDF
CONECT      CEF    3 CCF  CGF  HEF
CONECT      CFF    3 CDF  CHF  HFF
CONECT      CGF    3 CEF  CHF  HGF
CONECT      CHF    3 CFF  CGF  HHF
CONECT      CF     3 CAF  OF   NM
CONECT      OF     1 CF
CONECT      NM     3 CF   CAM  HNM
CONECT      CAM    4 NM   CBM  CM   HAM
CONECT      CBM    4 CAM  CCM HBM1 HBM2
CONECT      CCM    4 CBM  SDM HCM1 HCM2
CONECT      SDM    4 CCM  ODM  OEM  CEM
CONECT      ODM    1 SDM
CONECT      OEM    1 SDM
CONECT      CEM    4 SDM HEM1 HEM2 HEM3
CONECT      CM     3 CAM  O    OXT
CONECT      O      2 CM   HO
CONECT      OXT    1 CM
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HCC    1 SCC
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HNC1    1 NC
CONECT     HNC2    1 NC
CONECT      HAC    1 CAC
CONECT      HNI    1 NI
CONECT      HAI    1 CAI
CONECT      HBI    1 CBI
CONECT     HCI1    1 CCI
CONECT     HCI2    1 CCI
CONECT     HCI3    1 CCI
CONECT     HDI1    1 CDI
CONECT     HDI2    1 CDI
CONECT     HEI1    1 CEI
CONECT     HEI2    1 CEI
CONECT     HEI3    1 CEI
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HAF    1 CAF
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT      HDF    1 CDF
CONECT      HEF    1 CEF
CONECT      HFF    1 CFF
CONECT      HGF    1 CGF
CONECT      HHF    1 CHF
CONECT      HNM    1 NM
CONECT      HAM    1 CAM
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HCM1    1 CCM
CONECT     HCM2    1 CCM
CONECT     HEM1    1 CEM
CONECT     HEM2    1 CEM
CONECT     HEM3    1 CEM
CONECT      HO     1 O
END   
HET    739             73
HETSYN     739 L-739,750
HETNAM     739 2(S)-{2(S)-[2(R)-AMINO-3-MERCAPTO]PROPYLAMINO-3(S)-METH
HETNAM   2 739 YL}PENTYLOXY-3-PHENYLPROPIONYLMETHIONINE SULFONE
FORMUL      739    C23 H39 N3 O6 S2

RESIDUE   73Q     28
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   N1   C12
CONECT      N1     2 C2   N2
CONECT      N2     3 N1   C3   C4
CONECT      C3     4 N2   H31  H32  H33
CONECT      C4     3 N2   N3   C12
CONECT      N3     3 C4   O1   C5
CONECT      O1     2 N3   HO1
CONECT      C5     3 N3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   CL   C9
CONECT      CL     1 C8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  O2   C12
CONECT      O2     1 C11
CONECT      C12    3 C2   C4   C11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
END   
HET    73Q             28
HETNAM     73Q 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO
HETNAM   2 73Q [3,4-B]QUINOLIN-4-ONE
FORMUL      73Q    C12 H10 Cl1 N3 O2

RESIDUE   73V     69
CONECT      C19    4 C18 H191 H192 H193
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  N3  H171 H172
CONECT      N3     3 C17  C16  HN3
CONECT      C10    3 C15  C11  C9
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C9     4 C10  O7   H91  H92
CONECT      O1     2 C3   C2
CONECT      C3     4 O1   C4   C2   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      C2     4 O1   C3   C16  H2
CONECT      C16    3 N3   C2   O2
CONECT      O2     1 C16
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C20  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C20    4 C5   C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C21    4 C20 H211 H212 H213
CONECT      C23    4 C22 H231 H232 H233
CONECT      N2     3 C6   C7   C24
CONECT      C7     4 N2   C8   C26  H7
CONECT      C8     3 C7   O7   O6
CONECT      O7     2 C9   C8
CONECT      O6     1 C8
CONECT      C26    4 C7   C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 N2   C25 H241 H242
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN3    1 N3
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H7     1 C7
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
END   
HET    73V             69
HETSYN     73V CA073, N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)-
HETSYN   2 73V L-ISOLEUCYL-L-PROLINE BENZYL ESTER
HETNAM     73V BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL
HETNAM   2 73V }CARBONYL)-L-ISOLEUCYL-L-PROLINATE
FORMUL      73V    C25 H35 N3 O6

RESIDUE   744     46
CONECT      C1     4 C2   C6   H8   H1
CONECT      C2     4 C1   C3   H2   H10
CONECT      C3     4 C2   C4   N11  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C1   C5   H7   H6
CONECT      C7     3 C8   N11  O15
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C3   C7   C10
CONECT      C12    3 C9   N13  O14
CONECT      N13    3 C12  C15 HN13
CONECT      O14    1 C12
CONECT      O15    1 C7
CONECT      C15    3 N13  C20  C16
CONECT      C20    3 C15  C23  C19
CONECT      C23    4 C20 H231 H232 H233
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  CL1  C16
CONECT      CL1    1 C17
CONECT      C16    3 C15  C17  H16
CONECT     HN13    1 N13
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H7     1 C6
CONECT      H6     1 C6
CONECT      H8     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 C2
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    744             46
HETNAM     744 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRR
HETNAM   2 744 OLIDINE-3-CARBOXAMIDE
FORMUL      744    C18 H23 Cl1 N2 O2

RESIDUE   745     40
CONECT      C1     3 C2   C6   C23
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C4   C12  H13
CONECT      C17    3 C12  N18  N19
CONECT      N18    2 C17  H18
CONECT      N19    3 C17 H191 H192
CONECT      C23    4 C1   C24  C7   H23
CONECT      C24    4 C23  C25  C7   H24
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      C7     4 C23  C24  H71  H72
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    745             40
HETNAM     745 TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDI
HETNAM   2 745 NE
FORMUL      745    C20 H18 N2

RESIDUE   74M     59
CONECT      C2     4 O1   C3   C10  H2
CONECT      O1     2 C2   C3
CONECT      C3     4 C2   O1   C4   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C14  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C14    4 C5   C16  C15  H14
CONECT      C16    4 C14  C17 H161 H162
CONECT      C15    4 C14 H151 H152 H153
CONECT      C17    4 C16 H171 H172 H173
CONECT      N2     3 C6   C7   C18
CONECT      C7     4 N2   C8   C20  H7
CONECT      C8     3 C7   O6   O7
CONECT      O6     1 C8
CONECT      C20    4 C7   C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 N2   C19 H181 H182
CONECT      O7     2 C8   C9
CONECT      C9     4 O7   H91  H92  H93
CONECT      N3     3 C11  C10  HN3
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C10    3 C2   N3   O2
CONECT      O2     1 C10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H7     1 C7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN3    1 N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    74M             59
HETSYN     74M CA074ME, N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL
HETSYN   2 74M )-L-ISOLEUCYL-L-PROLINE METHYL ESTER
HETNAM     74M METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL
HETNAM   2 74M }CARBONYL)-L-ISOLEUCYL-L-PROLINATE
FORMUL      74M    C19 H31 N3 O6

RESIDUE   750     99
CONECT      C1     4 O2   C6  HC11 HC12
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  HC31 HC32
CONECT      C4     4 C3   N5  HC41 HC42
CONECT      N5     3 C4   C6   C7
CONECT      C6     4 C1   N5  HC61 HC62
CONECT      C7     4 N5   C8  HC71 HC72
CONECT      C8     4 C7   O9  HC81 HC82
CONECT      O9     2 C8   C10
CONECT      C10    3 O9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  O18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C12  C17  H16
CONECT      C17    3 C16  O18  C19
CONECT      O18    2 C13  C17
CONECT      C19    3 C17  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C27  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  C26  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      C27    3 C22  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H29
CONECT      C30    4 N29  C37  C31  H30
CONECT      O32    1 C31
CONECT      C33    4 N34  C31 H331 H332
CONECT      N34    3 C33  C35  C38
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C30  C36 H371 H372
CONECT      C38    3 N34  O39  C40
CONECT      O39    1 C38
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    3 C40  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  C47
CONECT      C46    3 C41  C45  H46
CONECT      C47    3 C45  C48  N52
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  N52  H51
CONECT      N52    2 C47  C51
CONECT      C31    3 C30  O32  C33
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
END   
HET    750             99
HETNAM     750 5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID 
HETNAM   2 750 ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)A
HETNAM   3 750 CETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE
FORMUL      750    C40 H47 N5 O7

RESIDUE   75V     48
CONECT      C9     3 O2   O3   C2
CONECT      O2     1 C9
CONECT      O3     2 C9   C10
CONECT      C10    4 O3   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C4     3 C3   O4   N1
CONECT      C3     4 C4   C2   O1   H3
CONECT      C2     4 C9   C3   O1   H2
CONECT      O1     2 C3   C2
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C12  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C12    4 C5   C14  C13  H12
CONECT      C14    4 C12  C15 H141 H142
CONECT      C13    4 C12 H131 H132 H133
CONECT      C15    4 C14 H151 H152 H153
CONECT      N2     3 C6   C7   HN2
CONECT      C7     4 N2   C8   C16  H7
CONECT      C8     3 C7   O6   O7
CONECT      O6     2 C8   HO6
CONECT      C16    4 C7  H161 H162 H163
CONECT      O7     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    75V             48
HETSYN     75V CA075, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L
HETSYN   2 75V -ISOLEUCYL-L-ALANINE
HETNAM     75V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I
HETNAM   2 75V SOLEUCYL-L-ALANINE
FORMUL      75V    C15 H24 N2 O7

RESIDUE   760     42
CONECT      C1     4 C2   C11  H12  H11
CONECT      C2     4 C1   C3  H22A H21A
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C12  H42  H41
CONECT      C5     3 C12  C13  N15
CONECT      C6     3 C7   C13  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C14  H9
CONECT      N10    2 C11  C14
CONECT      C11    3 C1   N10  C12
CONECT      C12    3 C4   C5   C11
CONECT      C13    3 C5   C6   C14
CONECT      C14    3 C9   N10  C13
CONECT      N15    3 C5   C17  H15
CONECT      C17    4 N15  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT     H22A    1 C2
CONECT     H21A    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H15    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    760             42
HETSYN     760 9-N-PHENYLMETHYLAMINO-TACRINE
HETNAM     760 9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE
FORMUL      760    C20 H20 N2

RESIDUE   761     28
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C11    3 C3   C12 H111
CONECT      C12    3 C11  C13  N20
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C4   C13 H141
CONECT      C17    3 C13  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H19
CONECT      N20    3 C12  C21  H20
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C21  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H25
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H111    1 C11
CONECT     H141    1 C14
xxCONECT      H19    1 O19
CONECT      H20    1 N20
xxCONECT      H25    1 O25
END   
HET    761             28
HETNAM     761 3-(OXALYL-AMINO)-NAPHTHALENE-2-CARBOXYLIC ACID
FORMUL      761    C13 H9 N1 O5

RESIDUE   762     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    762             41
HETSYN     762 CRA_10762
HETNAM     762 3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-Y
HETNAM   2 762 L}-1,1'-BIPHENYL-2-OLATE
FORMUL      762    C20 H15 Cl1 N4 O1

RESIDUE   76V     57
CONECT      C10    4 C11  O3  H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C9     3 O2   O3   C2
CONECT      O2     1 C9
CONECT      O3     2 C10  C9
CONECT      C3     4 C2   O1   C4   H3
CONECT      C2     4 C9   C3   O1   H2
CONECT      O1     2 C3   C2
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C12  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C12    4 C5   C14  C13  H12
CONECT      C14    4 C12  C15 H141 H142
CONECT      C13    4 C12 H131 H132 H133
CONECT      C15    4 C14 H151 H152 H153
CONECT      N2     3 C6   C7   HN2
CONECT      C7     4 N2   C8   C16  H7
CONECT      C8     3 C7   O7   O6
CONECT      O7     2 C8   HO7
CONECT      C16    4 C7   C18  C17  H16
CONECT      C18    4 C16  C19 H181 H182
CONECT      C17    4 C16 H171 H172 H173
CONECT      C19    4 C18 H191 H192 H193
CONECT      O6     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    76V             57
HETSYN     76V CA076, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L
HETSYN   2 76V -ISOLEUCYL-L-ISOLEUCINE
HETNAM     76V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I
HETNAM   2 76V SOLEUCYL-L-ISOLEUCINE
FORMUL      76V    C18 H30 N2 O7

RESIDUE   771     58
CONECT      C1     3 N1   N2   C2
CONECT      N1     2 C1   H1N
CONECT      N2     3 C1  H2N1 H2N2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N3   C6
CONECT      N3     3 C5   C8   HA
CONECT      C8     4 N3   C9  H8C1 H8C2
CONECT      C15    4 C16  O3  H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      C9     3 C8   C14  C10
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C9   C13  N4
CONECT      N4     3 C14  S1   HB
CONECT      S1     4 N4   C22  O5   O4
CONECT      C22    4 S1  H221 H222 H223
CONECT      O5     1 S1
CONECT      O4     1 S1
CONECT      C12    3 C13  O3   C11
CONECT      O3     2 C15  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  O2
CONECT      O2     2 C11  C23
CONECT      C23    4 O2  H231 H232 H233
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      H1N    1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 N3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H13    1 C13
CONECT      HB     1 N4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H10    1 C10
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    771             58
HETNAM     771 4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLA
HETNAM   2 771 MINO)-BENZAMIDINE
FORMUL      771    C23 H26 N4 O4 S1

RESIDUE   772     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   O11
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C15
CONECT      N10    2 C4   C9
CONECT      O11    2 C5   P12
CONECT      P12    4 O11  O13  O14  O17
CONECT      O13    1 P12
CONECT      O14    2 P12  H14
CONECT      C15    2 C9   N16
CONECT      N16    1 C15
CONECT      O17    2 P12  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
xxCONECT      H14    1 O14
xxCONECT      H17    1 O17
END   
HET    772             24
HETSYN     772 RU79072
HETNAM     772 2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE
FORMUL      772    C10 H7 N2 O4 P1

RESIDUE   773    114
CONECT      O3     2 C9   HO3
CONECT      C9     4 O3   C8   C10  H9
CONECT      C8     4 C9   O1   O2   H8
CONECT      O1     2 C8   C12
CONECT      C12    4 O1   C13  C11  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C9   C11  N1   H10
CONECT      N1     3 C10  C14  C15
CONECT      C14    4 N1  H141 H142 H143
CONECT      C15    4 N1  H151 H152 H153
CONECT      O2     2 C8   C7
CONECT      C7     4 O2   C5   C16  H7
CONECT      C5     4 C7   C4   C6   H5
CONECT      C4     3 C5   O10  C2
CONECT      O10    1 C4
CONECT      C2     4 C4   C1   C3   H2
CONECT      C1     3 C2   O5   O4
CONECT      O5     1 C1
CONECT      O4     2 C1   C25
CONECT      C25    4 O4   C42  C26  H25
CONECT      C42    4 C25  C43 H421 H422
CONECT      C43    4 C42 H431 H432 H433
CONECT      C26    4 C25  O7   C23  C27
CONECT      O7     2 C26  C24
CONECT      C24    3 O7   O6   N2
CONECT      O6     1 C24
CONECT      N2     3 C24  C23  HN2
CONECT      C23    4 C26  N2   C22  H23
CONECT      C22    4 C23  C21  C41  H22
CONECT      C21    3 C22  O9   C19
CONECT      O9     1 C21
CONECT      C19    4 C21  C20  C18  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C18    4 C19  C16 H181 H182
CONECT      C16    4 C7   C18  O8   C17
CONECT      O8     2 C16  C28
CONECT      C28    4 O8   C29 H281 H282
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C40
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C38  C34
CONECT      C38    3 C33  N3   C37
CONECT      N3     2 C38  C40
CONECT      C40    3 C31  N3   H40
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C33  C35  H34
CONECT      C17    4 C16 H171 H172 H173
CONECT      C41    4 C22 H411 H412 H413
CONECT      C27    4 C26 H271 H272 H273
CONECT      C3     4 C2   H31 H32A  H33
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO3    1 O3
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H25    1 C25
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H40    1 C40
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    773            114
HETSYN     773 ABT-773
HETNAM     773 CETHROMYCIN
FORMUL      773    C42 H59 N3 O10

RESIDUE   778     49
CONECT      N1     3 C2   C3   C4
CONECT      C2     4 N1   C5  H21A  H22
CONECT      C3     4 N1   C7   H31 H32A
CONECT      C4     4 N1   C8   H41  H42
CONECT      C5     4 C2   N9   H51  H52
CONECT      C7     3 C3   N11  C12
CONECT      C8     3 C4   N9   O13
CONECT      N9     3 C5   C8   C14
CONECT      N11    3 C7   C16  C17
CONECT      C12    3 C7   N18  H12
CONECT      O13    1 C8
CONECT      C14    3 N9   C20  C21
CONECT      C16    4 N11  C25 H161 H162
CONECT      C17    3 N11  N18  H17
CONECT      N18    2 C12  C17
CONECT      C20    3 C14  C26  H20
CONECT      C21    3 C14  C27  H21
CONECT      C25    3 C16  C28  C29
CONECT      C26    3 C20  C30 CL31
CONECT      C27    3 C21  C30  H27
CONECT      C28    3 C25  C32  H28
CONECT      C29    3 C25  C33  H29
CONECT      C30    3 C26  C27  H30
CONECT     CL31    1 C26
CONECT      C32    3 C28  C34  H32
CONECT      C33    3 C29  C34  H33
CONECT      C34    3 C32  C33  C35
CONECT      C35    2 C34  N36
CONECT      N36    1 C35
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    778             49
HETSYN     778 L-778,123
HETNAM     778 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-
HETNAM   2 778 1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE
FORMUL      778    C22 H20 Cl1 N5 O1

RESIDUE   77B     73
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C15  C9
CONECT      C15    3 C14  C10  H15
CONECT      C20    3 C19  C21  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  C23
CONECT      C17    4 C18  N3  H171 H172
CONECT      N3     3 C17  C16  HN3
CONECT      C16    3 N3   C2   O2
CONECT      C2     4 C16  O1   C3   H2
CONECT      O1     2 C2   C3
CONECT      C3     4 C2   O1   C4   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      O2     1 C16
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  H21
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C24  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C24    4 C5   C26  C25  H24
CONECT      C26    4 C24  C27 H261 H262
CONECT      C25    4 C24 H251 H252 H253
CONECT      C27    4 C26 H271 H272 H273
CONECT      N2     3 C6   C7   C28
CONECT      C7     4 N2   C8   C30  H7
CONECT      C8     3 C7   O7   O6
CONECT      O7     2 C8   C9
CONECT      C9     4 C10  O7   H91  H92
CONECT      O6     1 C8
CONECT      C30    4 C7   C29 H301 H302
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 N2   C29 H281 H282
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN3    1 N3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    77B             73
HETSYN     77B CA077, N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-
HETSYN   2 77B L-ISOLEUCYL-L-PROLINE BENZYL ESTER
HETNAM     77B BENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL
HETNAM   2 77B }CARBONYL)-L-ISOLEUCYL-L-PROLINATE
FORMUL      77B    C29 H35 N3 O6

RESIDUE   780     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    780             41
HETSYN     780 CRA_7806
HETNAM     780 3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-B
HETNAM   2 780 IPHENYL-2-OLATE
FORMUL      780    C20 H16 N4 O1

RESIDUE   783     46
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  C3X
CONECT      C3X    4 O3' H31' H32' H33'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     H31'    1 C3X
CONECT     H32'    1 C3X
CONECT     H33'    1 C3X
CONECT     HC4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    783             46
HETSYN     783 CRA_14783
HETNAM     783 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1
HETNAM   2 783 '-BIPHENYL-2-OLATE
FORMUL      783    C22 H19 N3 O2

RESIDUE   784     61
CONECT      O18    1 C11
CONECT      C11    3 O18  N12  C5
CONECT      N12    3 C11  C19  C6
CONECT      C19    4 N12  C21 H191 H192
CONECT      C21    4 C19  C23 H211 H212
CONECT      C23    4 C21  N29 H231 H232
CONECT      N29    4 C23  C32  C31  C30
CONECT      C32    4 N29 H321 H322 H323
CONECT      C31    4 N29 H311 H312 H313
CONECT      C30    4 N29 H301 H302 H303
CONECT      C5     4 C11  C2   C7   H5
CONECT      C2     4 C5   C6   C1   H2
CONECT      C6     3 N12  C2   O13
CONECT      O13    1 C6
CONECT      C7     4 C5   C14  N3   H7
CONECT      C14    4 C7   C15 H141 H142
CONECT      C15    4 C14  C8  H151 H152
CONECT      C8     4 C15  N3  H8C1 H8C2
CONECT      N3     3 C7   C8   C1
CONECT      C1     4 C2   N3   C4   H1
CONECT      C4     3 C1   C10  C9
CONECT      C10    3 C4   C17  H10
CONECT      C17    3 C10  C20  H17
CONECT      C20    3 C17  C22  C16
CONECT      C22    3 C20  N25  N24
CONECT      N25    2 C22  H25
CONECT      N24    3 C22 H241 H242
CONECT      C16    3 C20  C9   H16
CONECT      C9     3 C4   C16  H9
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H25    1 N25
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H16    1 C16
CONECT      H9     1 C9
END   
HET    784             61
HETNAM     784 [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLA
HETNAM   2 784 MMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}
HETNAM   3 784 PHENYL) METHYLENE]AMMONIUM
FORMUL      784    C22 H32 N5 O2 1+

RESIDUE   785     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  C3X
CONECT      C3X    4 O3'  FV'  FW'  FX'
CONECT      FV'    1 C3X
CONECT      FW'    1 C3X
CONECT      FX'    1 C3X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
END   
HET    785             35
HETSYN     785 CRA_9785
HETNAM     785 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRI
HETNAM   2 785 FLUOROMETHOXY)BENZENOLATE
FORMUL      785    C15 H11 F3 N4 O2

RESIDUE   787     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   P8   P9   H7
CONECT      P8     4 C7   O14  O15  O16
CONECT      P9     4 C7   O11  O12  O13
CONECT      O11    2 P9   H11
CONECT      O12    2 P9   H12
CONECT      O13    1 P9
CONECT      O14    2 P8   H14
CONECT      O15    1 P8
CONECT      O16    2 P8   H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
xxCONECT      H11    1 O11
xxCONECT      H12    1 O12
xxCONECT      H14    1 O14
xxCONECT      H16    1 O16
END   
HET    787             25
HETSYN     787 RU78783
HETNAM     787 (PHENYL-PHOSPHONO-METHYL)-PHOSPHONIC ACID
FORMUL      787    C7 H10 O6 P2

RESIDUE   789     28
CONECT      C1     3 C2   C6   O26
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  O25
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C4   C11 BR29
CONECT      C13    3 C11  C15  C19
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      O24    2 C17  H24
CONECT      O25    1 C10
CONECT      O26    2 C1   H26
CONECT     BR29    1 C12
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 O24
CONECT      H26    1 O26
END   
HET    789             28
HETNAM     789 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE
FORMUL      789    C15 H9 Br1 O3

RESIDUE   78A     60
CONECT      N3     3 C10  C9   HN3
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C2     4 O1   C3   C9   H2
CONECT      O1     2 C2   C3
CONECT      C3     4 C2   O1   C4   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C17  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C17    4 C5   C19  C18  H17
CONECT      C19    4 C17  C20 H191 H192
CONECT      C18    4 C17 H181 H182 H183
CONECT      C20    4 C19 H201 H202 H203
CONECT      N2     3 C6   C7   C21
CONECT      C7     4 N2   C8   C23  H7
CONECT      C8     3 C7   O6   O7
CONECT      O6     2 C8   HO6
CONECT      C23    4 C7   C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 N2   C22 H211 H212
CONECT      O7     1 C8
CONECT      C9     3 N3   C2   O2
CONECT      O2     1 C9
CONECT      HN3    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
END   
HET    78A             60
HETSYN     78A CA078, N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-
HETSYN   2 78A L-ISOLEUCYL-L-PROLINE
HETNAM     78A N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBON
HETNAM   2 78A YL)-L-ISOLEUCYL-L-PROLINE
FORMUL      78A    C22 H29 N3 O6

RESIDUE   790     27
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   N5   C16
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 C1   N5   H61  H62
CONECT      C13    3 C3   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C4   C15  O17
CONECT      O17    2 C16  P18
CONECT      P18    4 O17  O19  O20  O21
CONECT      O19    2 P18  H19
CONECT      O20    1 P18
CONECT      O21    2 P18  H21
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
xxCONECT      H19    1 O19
xxCONECT      H21    1 O21
END   
HET    790             27
HETSYN     790 RU79073
HETNAM     790 1,2,3,4-TETRAHYDROQUINOLIN-8-YL DIHYDROGEN PHOSPHATE
FORMUL      790    C9 H12 N1 O4 P1

RESIDUE   791     21
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    4 C4   C13  C14  H12
CONECT      C13    3 C12  O16  O17
CONECT      C14    3 C12  O18  O19
CONECT      O16    2 C13  H16
CONECT      O17    1 C13
CONECT      O18    2 C14  H18
CONECT      O19    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
xxCONECT      H16    1 O16
xxCONECT      H18    1 O18
END   
HET    791             21
HETSYN     791 RU78191
HETNAM     791 2-PHENYLMALONIC ACID
FORMUL      791    C9 H8 O4

RESIDUE   794     38
CONECT      O35    2 C30  H35
CONECT      C30    3 O35  O36  C19
CONECT      O36    1 C30
CONECT      C19    3 C30  O34  N18
CONECT      O34    1 C19
CONECT      N18    3 C19  C20  C11
CONECT      C20    3 N18  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C31
CONECT      C31    3 C25  O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31  H33
CONECT      C11    3 N18  C12  C1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C2   H14
CONECT      C2     3 C14  C1   C3
CONECT      C1     3 C11  C2   C6
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H35    1 O35
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
xxCONECT      H33    1 O33
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    794             38
HETSYN     794 COMPOUND 5, 2-(NAPHTHALEN-1-YL-OXALYL-AMINO)-BENZOIC AC
HETSYN   2 794 ID
HETNAM     794 2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID
FORMUL      794    C19 H13 N1 O5

RESIDUE   796     47
CONECT      O23    1 C22
CONECT      C22    3 O23  C18  N24
CONECT      C18    3 C22  S1   C17
CONECT      S1     2 C18  C15
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 S1   C16  C3
CONECT      C3     3 C15  C2   N4
CONECT      C2     3 C3   C1   H2
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N9   N6
CONECT      N9     3 C5   C10  HN9
CONECT      C10    4 N9  H101 H102 H103
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   H1
CONECT      N24    3 C22  C25 HN24
CONECT      C25    4 N24  C27  C28  H25
CONECT      C27    4 C25  N43 H271 H272
CONECT      N43    3 C27 H431 H432
CONECT      C28    4 C25  C30 H281 H282
CONECT      C30    3 C28  C37  C33
CONECT      C37    3 C30  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  CL4  C34
CONECT      CL4    1 C35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C30  C34  CL2
CONECT      CL2    1 C33
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H2     1 C2
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H1     1 C1
CONECT     HN24    1 N24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H34    1 C34
END   
HET    796             47
HETSYN     796 NOVARTIS 273796
HETNAM     796 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METH
HETNAM   2 796 YLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE
FORMUL      796    C19 H19 Cl2 N5 O1 S1

RESIDUE   797     32
CONECT      C1     3 C2   C6   C18
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O17
CONECT      C13    3 C4   C12  H13
CONECT      O17    2 C12  H17
CONECT      C18    3 C1   C19  N22
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  O21  C26
CONECT      O21    2 C20  N22
CONECT      N22    2 C18  O21
CONECT      C23    3 C19  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O30
CONECT      C26    3 C20  C25  H26
CONECT      O30    2 C25  H30
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H17    1 O17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H30    1 O30
END   
HET    797             32
HETNAM     797 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL
FORMUL      797    C17 H11 N1 O3

RESIDUE   7A8     27
CONECT      C5     4 C6   C10  H51  H52
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C13
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C5   C9   N12  H10
CONECT      N12    3 C10  C14  C15
CONECT      C13    4 C7  H131 H132 H133
CONECT      C14    4 N12 H141 H142 H143
CONECT      C15    4 N12 H151 H152 H153
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    7A8             27
HETSYN     7A8 (4R)-7AZA-7,8-DIHYDROLIMONENE
HETNAM     7A8 (1R)-DIMETHYL-(4-METHYL-CYCLOHEX-3-ENYL)-AMINE
FORMUL      7A8    C9 H17 N1

RESIDUE   7AD     46
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  C10
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C11  C13  N1
CONECT      N10    2 C12  C14
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      N1     3 C9  HN11 HN12
CONECT      C10    3 C4   O1   N2
CONECT      O1     1 C10
CONECT      N2     3 C10  C15  HN2
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N3  H171 H172
CONECT      N3     3 C17  C18  C19
CONECT      C18    4 N3  H181 H182 H183
CONECT      C19    4 N3  H191 H192 H193
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    7AD             46
HETNAM     7AD 9-AMINO-N-[3-(DIMETHYLAMINO)PROPYL]ACRIDINE-4-CARBOXAMI
HETNAM   2 7AD DE
FORMUL      7AD    C19 H22 N4 O1

RESIDUE   7AP     29
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN1  HN3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4   HN2  HN4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   C1'
CONECT      C7     3 C6   N8   H77
CONECT      N8     2 C8A  C7
CONECT      C1'    4 C6   O1'  C2' H1''
CONECT      O1'    2 C1'  HO2
CONECT      C2'    4 C1'  O2'  C3' H2''
CONECT      O2'    2 C2'  HO1
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT      H77    1 C7
CONECT     H1''    1 C1'
CONECT     H2''    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HO1    1 O2'
CONECT      HO2    1 O1'
CONECT      HN1    1 N2
CONECT      HN2    1 N4
CONECT      HN3    1 N2
CONECT      HN4    1 N4
END   
HET    7AP             29
HETSYN     7AP 4-AMINOBIOPTERIN
HETNAM     7AP (1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL
FORMUL      7AP    C9 H12 N6 O2

RESIDUE   7CA     69
CONECT      C1     4 O1   H11  H12  H13
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   H4
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C4   C6   C8
CONECT      C8     3 C7   O2   C9
CONECT      O2     2 C8   C12
CONECT      C9     3 C8   C10  O5
CONECT      C10    3 C9   C11  O3
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 O2   C11  C16
CONECT      O3     1 C10
CONECT      C13    3 C11  C14  O4
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O10
CONECT      C16    3 C12  C15  C17
CONECT      O4     2 C13  HO4
CONECT      O10    2 C15 HO10
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      O5     2 C9   C22
CONECT      C22    4 O5   O6   C23  H22
CONECT      O6     2 C22  C26
CONECT      C23    4 C22  O7   C24  H23
CONECT      O7     2 C23  HO7
CONECT      C24    4 C23  O8   C25  H24
CONECT      O8     2 C24  HO8
CONECT      C25    4 C24  O9   C26  H25
CONECT      O9     2 C25  HO9
CONECT      C26    4 O6   C25  C27  H26
CONECT      C27    4 C26 H271 H272 H273
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      HO4    1 O4
CONECT     HO10    1 O10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO7    1 O7
CONECT      H24    1 C24
CONECT      HO8    1 O8
CONECT      H25    1 C25
CONECT      HO9    1 O9
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    7CA             69
HETSYN     7CA ICARISID II
HETNAM     7CA 5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-O
HETNAM   2 7CA XO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE
FORMUL      7CA    C27 H32 O10

RESIDUE   7DA     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 N9   C7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H1
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    7DA             37
HETNAM     7DA 7-DEAZA-2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      7DA    C11 H15 N4 O6 P1

RESIDUE   7DE     36
CONECT      O21    1 N19
CONECT      N19    3 O21  O20  C12
CONECT      O20    1 N19
CONECT      C12    3 N19  C13  C11
CONECT      C13    3 C12  C1   H13
CONECT      C11    3 C12  C3   H11
CONECT      C3     3 C11  C2   N4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C13  C2   H1
CONECT      N4     3 C3   C5   N10
CONECT      C5     3 N4   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   C8   C14
CONECT      C8     3 C7   N10  C9
CONECT      N10    2 N4   C8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C14    3 C7   O18  O15
CONECT      O18    1 C14
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    7DE             36
HETNAM     7DE 3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC
HETNAM   2 7DE  ACID ETHYL ESTER
FORMUL      7DE    C14 H15 N3 O4

RESIDUE   7DG     17
CONECT      N9     2 C8   C4
CONECT      C8     3 N9   C7   H8
CONECT      C7     4 C8   C5   H71  H72
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    7DG             17
HETNAM     7DG 7-DEAZAGUANINE
FORMUL      7DG    C6 H6 N4 O1

RESIDUE   7GP     36
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   C8
CONECT      O7     1 C7
CONECT      C8     3 C7   O8   O9
CONECT      O8     1 C8
CONECT      C9     4 O9   C10  H91  H92
CONECT      O9     2 C8   C9
CONECT      C10    4 C9  H101 H102 H103
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    7GP             36
HETNAM     7GP ETHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE
FORMUL      7GP    C10 H17 N1 O8

RESIDUE   7GU     38
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 N9   C7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    7GU             38
HETNAM     7GU 7-DEAZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      7GU    C11 H15 N4 O7 P1

RESIDUE   7HP     14
CONECT      C9     3 C4   N8   H9
CONECT      C4     3 C9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C6   HO6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   N8   HN7
CONECT      N8     2 C9   N7
CONECT      H9     1 C9
CONECT      H2     1 C2
CONECT      HO6    1 O6
CONECT      HN7    1 N7
END   
HET    7HP             14
HETNAM     7HP 7-HYDROXY-PYRAZOLO[4,3-D]PYRIMIDINE
FORMUL      7HP    C5 H4 N4 O1

RESIDUE   7I2     22
CONECT      N1     2 N2   C8
CONECT      N2     3 N1   C3   C13
CONECT      C3     3 N2   C9   H31
CONECT      C4     3 C5   C9   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   N10
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      N10    3 C7   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      C13    3 N2   N14  N15
CONECT      N14    2 C13  H14
CONECT      N15    3 C13 H151 H152
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H14    1 N14
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    7I2             22
HETNAM     7I2 7-NITROINDAZOLE-2-CARBOXAMIDINE
FORMUL      7I2    C8 H7 N5 O2

RESIDUE   7IG     45
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C9
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  N5
CONECT      N5     3 C12  C19  HN5
CONECT      C13    3 C14  C18  F1
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  F2
CONECT      C18    3 C13  C17  H18
CONECT      F1     1 C13
CONECT      C19    4 N5   C15 H191 H192
CONECT      F2     1 C17
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN5    1 N5
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    7IG             45
HETNAM     7IG 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDI
HETNAM   2 7IG NE-2,4-DIAMINE
FORMUL      7IG    C19 H19 F2 N5

RESIDUE   7IN     60
CONECT      O2     2 C3   HO2
CONECT      C3     4 O2   C4  H31A  H32
CONECT      C4     4 C3   N5   C22  H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   C7   O21
CONECT      C7     4 C6   N8   C19  H7
CONECT      N8     3 C7   S9   HN8
CONECT      S9     4 N8   C10  O17  O18
CONECT      C10    4 S9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    1 S9
CONECT      O18    1 S9
CONECT      C19    4 C7   O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      O21    1 C6
CONECT      C22    3 C4   O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C32    3 C29  N33  N34
CONECT      N33    2 C32  H33
CONECT      N34    3 C32 H341 H342
CONECT      HO2    1 O2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 O20
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 N33
CONECT     H341    1 N34
CONECT     H342    1 N34
END   
HET    7IN             60
HETNAM     7IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[(Z)-AMINO(IMINO)METHYL
HETNAM   2 7IN ]BENZYL}SERINAMIDE
FORMUL      7IN    C21 H27 N5 O6 S1

RESIDUE   7IP     43
CONECT      C1     4 O2  H11A H12A  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C7   C10  C23
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C23
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  N22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  N22
CONECT      N21    3 C20 H211 H212
CONECT      N22    2 C16  C20
CONECT      C23    3 C9   C13  H23
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H23    1 C23
END   
HET    7IP             43
HETNAM     7IP 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE
FORMUL      7IP    C20 H20 N2 O1

RESIDUE   7MG     43
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     4 N9   N7   H81  H82
CONECT      N7     3 C8   C5   CM7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CM7    4 N7  HM71 HM72 HM73
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
END   
HET    7MG             43
HETNAM     7MG 7N-METHYL-8-HYDROGUANOSINE-5'-MONOPHOSPHATE
FORMUL      7MG    C11 H18 N5 O8 P1

RESIDUE   7MP     51
CONECT      OAK    1 CAH
CONECT      CAH    3 OAK  NAG  NAI
CONECT      NAG    3 CAH  CAT  C4
CONECT      CAT    4 NAG HAT1 HAT2 HAT3
CONECT      C4     3 NAG  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NAS  N1
CONECT      NAS    3 C2  HAS1 HAS2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   CAJ
CONECT      CAJ    3 C5   NAI  HAJ
CONECT      NAI    3 CAH  CAJ  CAL
CONECT      CAL    3 NAI  CAQ  CAM
CONECT      CAQ    3 CAL  CAR  CAP
CONECT      CAR    4 CAQ HAR1 HAR2 HAR3
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAO  CAM  NAU
CONECT      NAU    3 CAN  CAV HNAU
CONECT      CAV    3 NAU  OAW  CAX
CONECT      OAW    1 CAV
CONECT      CAX    3 CAV  CBC  CAY
CONECT      CBC    3 CAX  CBB  HBC
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  HBA
CONECT      CBB    3 CBC  CBA  CBD
CONECT      CBD    4 CBB  FBE  FBF  FBG
CONECT      FBE    1 CBD
CONECT      FBF    1 CBD
CONECT      FBG    1 CBD
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT     HAS1    1 NAS
CONECT     HAS2    1 NAS
CONECT      H6     1 C6
CONECT      HAJ    1 CAJ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT     HNAU    1 NAU
CONECT      HBC    1 CBC
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
END   
HET    7MP             51
HETNAM     7MP 7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BEN
HETNAM   2 7MP ZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRI
HETNAM   3 7MP MIDIN-1-IUM
FORMUL      7MP    C22 H18 F3 N6 O2 1+

RESIDUE   7MQ    112
CONECT      C1     3 O1   C2   C10
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C11
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      C3     3 C2   C3M  C4
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C2   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C40
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  C45
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43 H451 H452 H453
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    7MQ            112
HETNAM     7MQ MENAQUINONE-7 (ALTERED)
FORMUL      7MQ    C46 H64 O2

RESIDUE   7MR     42
CONECT      CAI    3 CAH  CAT  HAI
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAH  CAR  HAG
CONECT      CAR    3 CAG  CAS  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAI  CAS  OAU
CONECT      OAU    2 CAT  CAV
CONECT      CAV    3 OAU  CAJ  CAW
CONECT      CAJ    3 CAV  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAW  CAL  HAX
CONECT      CAL    3 CAK  CAX  SAM
CONECT      SAM    4 CAL  OAY  OAC  CAN
CONECT      OAY    1 SAM
CONECT      OAC    1 SAM
CONECT      CAN    4 SAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP  NAZ  CAE
CONECT      CAP    4 CAO  FBA  FAF  FAQ
CONECT      FBA    1 CAP
CONECT      FAF    1 CAP
CONECT      FAQ    1 CAP
CONECT      NAZ    3 CAO HAZ1 HAZ2
CONECT      CAE    3 CAO  OAB  NAD
CONECT      OAB    1 CAE
CONECT      NAD    3 CAE  OAA HNAD
CONECT      OAA    2 NAD HOAA
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAZ1    1 NAZ
CONECT     HAZ2    1 NAZ
CONECT     HNAD    1 NAD
CONECT     HOAA    1 OAA
END   
HET    7MR             42
HETNAM     7MR (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPH
HETNAM   2 7MR ENYL)SULFONYL]METHYL}PROPANAMIDE
FORMUL      7MR    C16 H15 F3 N2 O5 S1

RESIDUE   7NH     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 N1   C5   H6
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8   HN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  H6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  C51
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C51    4 C5B  N52 H511 H512
CONECT      N52    3 C51  C53  H52
CONECT      C53    3 N52  O53  N54
CONECT      O53    1 C53
CONECT      N54    3 C53 H541 H542
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      HN4    1 CN4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H6'    1 O6'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H6B    1 C6B
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 N52
CONECT     H541    1 N54
CONECT     H542    1 N54
END   
HET    7NH             45
HETNAM     7NH [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL
HETNAM   2 7NH -3-YLMETHYL]-UREA
FORMUL      7NH    C21 H18 N4 O2

RESIDUE   7NI     17
CONECT      N1     3 N2   C8   H11
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C9   H31
CONECT      C4     3 C5   C9   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   N10
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      N10    3 C7   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      H11    1 N1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
END   
HET    7NI             17
HETNAM     7NI 7-NITROINDAZOLE
FORMUL      7NI    C7 H5 N3 O2

RESIDUE   7PA     21
CONECT      O1     1 P2
CONECT      O2     2 P2   HO2
CONECT      C1     4 C2   P1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      P1     4 C1   O3   O4   O6
CONECT      C3     4 C2   P2   H31  H32
CONECT      P2     4 O1   O2   C3   O5
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      O5     2 P2   HO5
CONECT      O6     2 P1   HO6
xxCONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    7PA             21
HETNAM     7PA PROPANE-1,3-DIYLBIS(PHOSPHONIC ACID)
FORMUL      7PA    C3 H10 O6 P2

RESIDUE   7PC     38
CONECT      CL2    1 C15
CONECT      C15    3 CL2  C16  C14
CONECT      C16    3 C15  C17  H16
CONECT      C14    3 C15  C19  O13
CONECT      C19    3 C14  C22  H19
CONECT      C22    3 C19  C17  H22
CONECT      C17    3 C16  C22  C29
CONECT      C29    4 C17  N30 H291 H292
CONECT      N30    3 C29 H301 H302
CONECT      O13    2 C14  C2
CONECT      C2     3 O13  C1   C3
CONECT      C1     3 C2   O22  C6
CONECT      O22    2 C1  HO22
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   C7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C5   N23  C27
CONECT      N23    2 C7   C24
CONECT      C24    3 N23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C7   C26  H27
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     HO22    1 O22
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    7PC             38
HETNAM     7PC 2-[4-(AMINOMETHYL)-2-CHLOROPHENOXY]-5-PYRIDIN-2-YLPHENO
HETNAM   2 7PC L
FORMUL      7PC    C18 H15 Cl1 N2 O2

RESIDUE   7PE     51
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C21  O19 H201 H202
CONECT      O19    2 C20  C18
CONECT      C18    4 O19  C17 H181 H182
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C15
CONECT      C15    4 O16  C14 H151 H152
CONECT      C14    4 C15  O13 H141 H142
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C11 H121 H122
CONECT      C11    4 C12  O10 H111 H112
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C8   H91  H92
CONECT      C8     4 C9   O7   H81  H82
CONECT      O7     2 C8   C6
CONECT      C6     4 O7   C5   H61  H62
CONECT      C5     4 C6   O4   H51  H52
CONECT      O4     2 C5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   HO1
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
END   
HET    7PE             51
HETSYN     7PE POLYETHYLENE GLYCOL FRAGMENT
HETNAM     7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHO
HETNAM   2 7PE XY)ETHANOL
FORMUL      7PE    C14 H30 O7

RESIDUE   7PY     47
CONECT      CAX    4 OAW HAX1 HAX2 HAX3
CONECT      OAW    2 CAX  CAS
CONECT      CAS    3 OAW  CAR  CAT
CONECT      CAR    3 CAS  CAF  HAR
CONECT      CAT    3 CAS  OAY  CAU
CONECT      OAY    2 CAT  CAZ
CONECT      CAZ    4 OAY HAZ1 HAZ2 HAZ3
CONECT      CAU    3 CAT  OBA  CAV
CONECT      OBA    2 CAU  CBB
CONECT      CBB    4 OBA HBB1 HBB2 HBB3
CONECT      CAV    3 CAU  CAF  HAV
CONECT      CAF    3 CAR  CAV  NAE
CONECT      NAE    3 CAF  CAD  HAE
CONECT      CAD    3 NAE  NAG  NAC
CONECT      NAG    2 CAD  CAH
CONECT      CAH    3 NAG  CAA  NAI
CONECT      NAC    2 CAD  CAB
CONECT      CAB    3 NAC  CAA  HAB
CONECT      CAA    3 CAH  CAB  CAL
CONECT      CAL    3 CAA  CAK  HAL
CONECT      CAK    3 CAL  NAI  HAK
CONECT      NAI    3 CAH  CAK  CAJ
CONECT      CAJ    3 NAI  CAM  NAQ
CONECT      CAM    3 CAJ  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  NAQ  HAP
CONECT      NAQ    2 CAJ  CAP
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT      HAR    1 CAR
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HAV    1 CAV
CONECT      HAE    1 NAE
CONECT      HAB    1 CAB
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
END   
HET    7PY             47
HETNAM     7PY 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,
HETNAM   2 7PY 3-D]PYRIMIDIN-2-AMINE
FORMUL      7PY    C20 H19 N5 O3

RESIDUE   7RA     37
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   N10
CONECT      N3     2 C4   C2
CONECT      N9     2 C4   C8
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C5   C8   C1'
CONECT      N10    3 C2  H101 H102
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N7   O4'  C2'  H1'
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H101    1 N10
CONECT     H102    1 N10
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
END   
HET    7RA             37
HETNAM     7RA 7-ALPHA-D-RIBOFURANOSYL-2-AMINOPURINE-5'-PHOSPHATE
FORMUL      7RA    C10 H14 N5 O7 P1

RESIDUE   7RP     35
CONECT      C8     3 N9   N7   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     3 C8   C5   C1'
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   H6
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N7   O4'  C2'  H1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H6     1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
END   
HET    7RP             35
HETNAM     7RP 7-ALPHA-D-RIBOFURANOSYL-PURINE-5'-PHOSPHATE
FORMUL      7RP    C10 H13 N4 O7 P1

RESIDUE   7XY     66
CONECT      CAV    3 CBE  CBF  HAV
CONECT      CBE    3 CAV  CLF  CAN
CONECT      CLF    1 CBE
CONECT      CAN    3 CBE  CAM  HAN
CONECT      CAM    3 CAN  CAO  HAM
CONECT      CAO    3 CAM  CBF  HAO
CONECT      CBF    3 CAV  CAO  CAY
CONECT      CAY    4 CBF  NBL HAY1 HAY2
CONECT      NBL    3 CAY  CBD  CAZ
CONECT      CBD    3 NBL  OAB  CBC
CONECT      OAB    1 CBD
CONECT      CBC    3 CBD  OAE  OAA
CONECT      OAE    2 CBC HOAE
CONECT      OAA    1 CBC
CONECT      CAZ    4 NBL  CBG HAZ1 HAZ2
CONECT      CBG    3 CAZ  SBB  CAT
CONECT      SBB    2 CBG  CBJ
CONECT      CAT    3 CBG  CAU  HAT
CONECT      CAU    3 CAT  CBJ  HAU
CONECT      CBJ    3 SBB  CAU  SBM
CONECT      SBM    4 CBJ  OAC  OAD  NBA
CONECT      OAC    1 SBM
CONECT      OAD    1 SBM
CONECT      NBA    3 SBM  CAW HNBA
CONECT      CAW    4 NBA  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CBK HAX1 HAX2
CONECT      CBK    4 CAX  CBI  CBH  HBK
CONECT      CBI    3 CBK  CAR  CAS
CONECT      CAR    3 CBI  CAK  HAR
CONECT      CAK    3 CAR  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAS  HAL
CONECT      CAS    3 CBI  CAL  HAS
CONECT      CBH    3 CBK  CAP  CAQ
CONECT      CAP    3 CBH  CAI  HAP
CONECT      CAI    3 CAP  CAG  HAI
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAJ    3 CAG  CAQ  HAJ
CONECT      CAQ    3 CBH  CAJ  HAQ
CONECT      HAV    1 CAV
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
xxCONECT     HOAE    1 OAE
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HNBA    1 NBA
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HBK    1 CBK
CONECT      HAR    1 CAR
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 CAQ
END   
HET    7XY             66
HETNAM     7XY {(3-CHLOROBENZYL)[(5-{[(3,3-DIPHENYLPROPYL)AMINO]SULFON
HETNAM   2 7XY YL}-2-THIENYL)METHYL]AMINO}(OXO)ACETIC ACID
FORMUL      7XY    C29 H27 Cl1 N2 O5 S2

RESIDUE   801     30
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   N2'  C6'
CONECT      N2'    2 C1'  C3'
CONECT      C3'    3 N2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
END   
HET    801             30
HETSYN     801 CRA_1801
HETNAM     801 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN
HETNAM   2 801 -3-OLATE
FORMUL      801    C13 H11 N5 O1

RESIDUE   802     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  F3'  C4'
CONECT      F3'    1 C3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
END   
HET    802             31
HETSYN     802 CRA_1802
HETNAM     802 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUO
HETNAM   2 802 ROBENZENOLATE
FORMUL      802    C14 H11 F1 N4 O1

RESIDUE   803     65
CONECT      C1     4 C2   C9   O4   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C21  C4   H3
CONECT      C21    4 C3  H211 H212 H213
CONECT      C4     3 C3   C24  H4
CONECT      C24    3 C4   C5   C9
CONECT      C5     3 C24  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C20  C8   H7
CONECT      C20    4 C7  H201 H202 H203
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C1   C24  C8   H9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  O1   H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  O3   C15  H14
CONECT      O3     2 C14  HO3
CONECT      C15    4 C14  C22 H151 H152
CONECT      C22    3 C15  O2   O1
CONECT      O2     1 C22
CONECT      O1     2 C12  C22
CONECT      O4     2 C1   C23
CONECT      C23    3 O4   O5   C16
CONECT      O5     1 C23
CONECT      C16    4 C23  C19  C17  H16
CONECT      C19    4 C16 H191 H192 H193
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      HO3    1 O3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    803             65
HETSYN     803 MK-803; LOVALIP; MEVACOR
HETNAM     803 LOVASTATIN
FORMUL      803    C24 H36 O5

RESIDUE   806     68
CONECT      N1     2 C1   HN1
CONECT      C1     3 N1   N2   C2
CONECT      N2     3 C1  HN21 HN22
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C10  H11
CONECT      C12    4 C6   N21 H121 H122
CONECT      N21    3 C12  C21  C24
CONECT      C21    3 N21  C22  C32
CONECT      C22    3 C21  C23  C29
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 N21  C23  C28
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  O
CONECT      C28    3 C24  C27  H28
CONECT      C29    3 C22  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C21  C31  H32
CONECT      O      2 C27  C41
CONECT      C41    4 O    C42  C45  H41
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  N41 H431 H432
CONECT      N41    3 C43  C44  C46
CONECT      C44    4 N41  C45 H441 H442
CONECT      C45    4 C41  C44 H451 H452
CONECT      C46    3 N41  N42  C47
CONECT      N42    2 C46 HN42
CONECT      C47    4 C46 H471 H472 H473
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     HN42    1 N42
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    806             68
HETSYN     806 ZK-806450
HETNAM     806 7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-CARBOZOL
HETNAM   2 806 -9-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID
FORMUL      806    C31 H31 N5 O1

RESIDUE   815     50
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   C43
CONECT      C10    3 C3   C11 H101
CONECT      C11    3 C10  N12 H111
CONECT      N12    2 C11  C13
CONECT      C13    3 C4   N12  N42
CONECT      C16    3 C17  C21  S27
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  N20 H191
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  C25
CONECT      C25    3 C21  C26 H251
CONECT      C26    3 C25  S27  S38
CONECT      S27    2 C16  C26
CONECT      N28    3 C29  C32  C43
CONECT      C29    3 N28  C30  O41
CONECT      C30    4 C29  C31  N37 H301
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 N28  C31 H321 H322
CONECT      N37    3 C30  S38 H371
CONECT      S38    4 C26  N37  O39  O40
CONECT      O39    1 S38
CONECT      O40    1 S38
CONECT      O41    1 C29
CONECT      N42    3 C13 H421 H422
CONECT      C43    4 C6   N28 H431 H432
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H371    1 N37
CONECT     H421    1 N42
CONECT     H422    1 N42
CONECT     H431    1 C43
CONECT     H432    1 C43
END   
HET    815             50
HETSYN     815 RPR208815
HETNAM     815 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQU
HETNAM   2 815 INOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE
FORMUL      815    C21 H19 N5 O3 S2

RESIDUE   817     29
CONECT      N1     2 C1   HN1
CONECT      C2     3 N3   N4   S1
CONECT      N2     3 C1  HN21 HN22
CONECT      N3     3 C2   C1   HN3
CONECT      C4     3 C10  C3   C5
CONECT      C6     3 C7   C5   H6
CONECT      C7     3 C6   C8   H7
CONECT      C9     4 C8   F1   F2   F3
CONECT      C10    3 C4   C8   H10
CONECT      C1     3 N1   N2   N3
CONECT      N4     2 C2   HN4
CONECT      S1     2 C2   C3
CONECT      C3     4 C4   S1   H31  H32
CONECT      C5     3 C4   C6   H5
CONECT      C8     3 C7   C9   C10
CONECT      F1     1 C9
CONECT      F2     1 C9
CONECT      F3     1 C9
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      HN4    1 N4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
END   
HET    817             29
HETSYN     817 3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL]IMI
HETSYN   2 817 DOTHIOCARBAMATE
HETNAM     817 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIF
HETNAM   2 817 LUOROMETHYL-BENZENE
FORMUL      817    C10 H11 F3 N4 S1

RESIDUE   818    126
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      C8     3 C9   N7   O3
CONECT      C9     3 C8   C10  O4
CONECT      C10    4 C9   C11  O5   O6
CONECT      C11    4 C10  C12  C35  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  O7   H13
CONECT      C14    4 C13  C15  O5   H14
CONECT      C15    4 C14  C16  O8   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C36  H17
CONECT      C18    4 C17  C19  O13  H18
CONECT      C19    3 C18  C20  C37
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22  C38  H21
CONECT      C22    3 C21  C23  O9
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  O10  H24
CONECT      C25    4 C24  C26  C41  H25
CONECT      C26    4 C25  C27  O1   H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    4 C28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  O11  H31
CONECT      C32    4 C31  C33  O12  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    4 C11 H351 H352 H353
CONECT      C36    4 C17 H361 H362 H363
CONECT      C37    4 C19 H371 H372 H373
CONECT      C38    4 C21  C39 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      C41    4 C25 H411 H412 H413
CONECT      C42    4 C27 H421 H422 H423
CONECT      C43    4 O7  H431 H432 H433
CONECT      C44    4 O8  H441 H442 H443
CONECT      C45    4 O11 H451 H452 H453
CONECT      N7     3 C2   C6   C8
CONECT      O1     2 C1   C26
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C9
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      O7     2 C13  C43
CONECT      O8     2 C15  C44
CONECT      O9     1 C22
CONECT      O10    2 C24 HO10
CONECT      O11    2 C31  C45
CONECT      O12    2 C32 HO12
CONECT      O13    2 C18 HO13
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      HO6    1 O6
CONECT     HO10    1 O10
CONECT     HO12    1 O12
CONECT     HO13    1 O13
END   
HET    818            126
HETSYN     818 L-685,818
HETNAM     818 18-HYDROXYASCOMYCIN
FORMUL      818    C43 H69 N1 O13

RESIDUE   81A     57
CONECT      S      4 O4   O5   C16  C27
CONECT      O4     1 S
CONECT      O5     1 S
CONECT      C16    4 S   H161 H162 H163
CONECT      C26    3 C25  C27  S20
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C28  H23
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 S    C26  C28
CONECT      C2     3 C2A  C1   C3
CONECT      C2A    4 C2  H21A H22A H23A
CONECT      C6     3 C1   C5   O8
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   O7
CONECT      O8     2 C6   S20
CONECT      S20    4 C26  O8   O21  O22
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      O7     2 C4   C10
CONECT      C10    4 O7   C14 H101 H102
CONECT      C14    4 C10  CEA  CEB  C15
CONECT      CEA    4 C14  CEB H141 H142
CONECT      CEB    4 C14  CEA H143 H144
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  N10
CONECT      N10    3 O16  C17  HE
CONECT      C17    3 N10  N11  N12
CONECT      N11    2 C17 HH12
CONECT      N12    3 C17 HH21 HH22
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT     H21A    1 C2A
CONECT     H22A    1 C2A
CONECT     H23A    1 C2A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 CEA
CONECT     H142    1 CEA
CONECT     H143    1 CEB
CONECT     H144    1 CEB
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HE     1 N10
CONECT     HH12    1 N11
CONECT     HH21    1 N12
CONECT     HH22    1 N12
END   
HET    81A             57
HETNAM     81A 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-A
HETNAM   2 81A MIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER
FORMUL      81A    C20 H25 N3 O7 S2

RESIDUE   821     75
CONECT      C1     3 C2   C56  H1
CONECT      C2     3 C1   N3   C10
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O9
CONECT      C5     4 C4   H51  H52  H53
CONECT      O9     1 C4
CONECT      C10    3 C2   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C14  H12
CONECT      C14    4 N12  C15  C25  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C19 H161 H162
CONECT      C19    4 C16  C22 H191 H192
CONECT      C22    4 C19  N26 H221 H222
CONECT      C25    3 C14  N26  O29
CONECT      N26    3 C22  C25  C30
CONECT      O29    1 C25
CONECT      C30    4 N26  C31 H301 H302
CONECT      C31    3 C30  C34  C38
CONECT      C34    3 C31  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  C43
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C31  C37  H38
CONECT      C43    3 C36  C44  C48
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C43  C47  H48
CONECT      C56    3 C1   C57  C61
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  C65
CONECT      C60    3 C59  C61  C71
CONECT      C61    3 C56  C60  H61
CONECT      C65    4 C59  C66 H651 H652
CONECT      C66    3 C65  O69  O70
CONECT      O69    2 C66  H69
CONECT      O70    1 C66
CONECT      C71    3 C60  O72  H71
CONECT      O72    1 C71
CONECT      H1     1 C1
CONECT      H3     1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H12    1 N12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H61    1 C61
CONECT     H651    1 C65
CONECT     H652    1 C65
xxCONECT      H69    1 O69
CONECT      H71    1 C71
END   
HET    821             75
HETSYN     821 RU82129
HETNAM     821 [4-((1Z)-2-(ACETYLAMINO)-3-{[1-(1,1'-BIPHENYL-4-YLMETHY
HETNAM   2 821 L)-2-OXOAZEPAN-3-YL]AMINO}-3-OXOPROP-1-ENYL)-2-FORMYLPH
HETNAM   3 821 ENYL]ACETIC ACID
FORMUL      821    C33 H33 N3 O6

RESIDUE   822     77
CONECT      C1     3 C2   C6   C18
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C4   F12  F13  P14
CONECT      F12    1 C11
CONECT      F13    1 C11
CONECT      P14    4 C11  O15  O16  O17
CONECT      O15    1 P14
CONECT      O16    2 P14  H16
CONECT      O17    2 P14  H17
CONECT      C18    4 C1   C19 H181 H182
CONECT      C19    4 C18  C22  N25  H19
CONECT      C22    3 C19  N23  O24
CONECT      N23    3 C22  C32  H23
CONECT      O24    1 C22
CONECT      N25    3 C19  C26  H25
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26 H281 H282 H283
CONECT      C32    4 N23  C33  C49  H32
CONECT      C33    3 C32  N34  O37
CONECT      N34    3 C33  C38  C42
CONECT      O37    1 C33
CONECT      C38    4 N34  C39 H381 H382
CONECT      C39    4 C38  C46 H391 H392
CONECT      C42    4 N34  C43 H421 H422
CONECT      C43    3 C42  C58  C62
CONECT      C46    4 C39  C49 H461 H462
CONECT      C49    4 C32  C46 H491 H492
CONECT      C58    3 C43  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C61  C67
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C43  C61  H62
CONECT      C67    3 C60  C68  C72
CONECT      C68    3 C67  C69  H68
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C69  C71  H70
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C67  C71  H72
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      H16    1 O16
xxCONECT      H17    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H23    1 N23
CONECT      H25    1 N25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H32    1 C32
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H68    1 C68
CONECT      H69    1 C69
CONECT      H70    1 C70
CONECT      H71    1 C71
CONECT      H72    1 C72
END   
HET    822             77
HETSYN     822 RU82209
HETNAM     822 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-
HETNAM   2 822 YL]-4-[DIFLUORO(PHOSPHONO)METHYL]PHENYLALANINAMIDE
FORMUL      822    C31 H34 F2 N3 O6 P1

RESIDUE   824     37
CONECT      O3     2 C19  HO3
CONECT      C19    3 O3   C20  C17
CONECT      C20    3 C19  C18  H20
CONECT      C18    3 C20  C16  H18
CONECT      C16    3 C18  C15  N2
CONECT      C15    3 C16  C17  C13
CONECT      C17    3 C19  C15  H17
CONECT      C13    3 C15  C14  C4
CONECT      C14    3 C13  N2   C1
CONECT      N2     3 C16  C14  HN2
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      C3     3 C4   C6   C2
CONECT      C6     3 C3   O2   N1
CONECT      O2     1 C6
CONECT      N1     3 C5   C6   HN1
CONECT      C2     3 C3   C1   C7
CONECT      C1     3 C14  C2   H1
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      HO3    1 O3
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    824             37
HETSYN     824 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE
HETNAM     824 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DI
HETNAM   2 824 ONE
FORMUL      824    C20 H12 N2 O3

RESIDUE   826     52
CONECT      O01    2 C02  HO1
CONECT      C02    3 O01  C03  C07
CONECT      C03    3 C02  C04  HC3
CONECT      C04    3 C03  C05  HC4
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  HC6
CONECT      C07    3 C02  C06  HC7
CONECT      C08    3 C05  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  C11  C15
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  N16
CONECT      C15    4 N10  C14 H151 H152
CONECT      N16    3 C14  C17  C23
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N16  C24 H231 H232
CONECT      C24    3 C23  C25  C30
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  O28  C29
CONECT      O28    2 C27  H28
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C24  C29  H30
CONECT      HO1    1 O01
CONECT      HC3    1 C03
CONECT      HC4    1 C04
CONECT      HC6    1 C06
CONECT      HC7    1 C07
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 O28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    826             52
HETNAM     826 1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHEN
HETNAM   2 826 YL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE
FORMUL      826    C25 H22 N2 O3

RESIDUE   82A     48
CONECT      C11    3 C10  N12  H11
CONECT      C14    3 C19  C10  N15
CONECT      N16    3 C18  N15 HN16
CONECT      C18    3 N16  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  C21  C26
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C26 CL25
CONECT      C26    3 C20  C24  H26
CONECT      C27    3 C3   C28  C34
CONECT      C29    3 C30  C28  H29
CONECT      C30    3 C29  F31  C32
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3  H21A H22A
CONECT      C3     4 C27  C2   N5   H3
CONECT      N5     3 C3   C6   HN5
CONECT      C6     3 N5   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   N12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C14  C9
CONECT      N12    3 C11  C8  HN12
CONECT      N15    2 C14  N16
CONECT     CL25    1 C24
CONECT      C28    3 C27  C29  H28
CONECT      F31    1 C30
CONECT      C32    3 C30 CL33  C34
CONECT     CL33    1 C32
CONECT      C34    3 C27  C32  H34
CONECT      H11    1 C11
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      HO1    1 O1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT      H9     1 C9
CONECT     HN12    1 N12
CONECT      H28    1 C28
CONECT      H34    1 C34
END   
HET    82A             48
HETNAM     82A (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4
HETNAM   2 82A -(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXA
HETNAM   3 82A MIDE
FORMUL      82A    C22 H17 Cl2 F1 N4 O2

RESIDUE   843     75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O30
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C11
CONECT      P7     4 O8   O9   O10  O30
CONECT      O8     2 P7   H8
CONECT      O9     1 P7
CONECT      O10    2 P7   H10
CONECT      C11    4 C6   C12 H111 H112
CONECT      C12    4 C11  C13  N15  H12
CONECT      C13    3 C12  N14  O19
CONECT      N14    3 C13  C20  H14
CONECT      N15    3 C12  C16  H15
CONECT      C16    3 N15  C17  O18
CONECT      C17    4 C16 H171 H172 H173
CONECT      O18    1 C16
CONECT      O19    1 C13
CONECT      C20    4 N14  C21  C26  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    3 C20  N25  O29
CONECT      C27    4 N25  C28 H271 H272
CONECT      C28    3 C27  C54  C58
CONECT      O29    1 C26
CONECT      O30    2 C3   P7
CONECT      C54    3 C28  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  C63
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C28  C57  H58
CONECT      C63    3 C56  C64  C68
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C66  C68  H67
CONECT      C68    3 C63  C67  H68
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 O8
xxCONECT      H10    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H68    1 C68
END   
HET    843             75
HETSYN     843 RU81843
HETNAM     843 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-
HETNAM   2 843 YL]-O-PHOSPHONOTYROSINAMIDE
FORMUL      843    C30 H34 N3 O7 P1

RESIDUE   846     79
CONECT      C1     3 N2   N7   O1
CONECT      C2     4 C20  N2  H21A  H22
CONECT      C3     4 C4   C31  N2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C61  N7   H6
CONECT      C7     4 C70  N7   H71  H72
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C22  N26  O26
CONECT      C27    3 N26  N27  S29
CONECT      C28    3 C29  N27  H28
CONECT      C29    3 C28  S29  H29
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    4 C7   C71  C72  H70
CONECT      C71    4 C70  C72 H711 H712
CONECT      C72    4 C70  C71 H721 H722
CONECT      N2     3 C1   C2   C3
CONECT      N7     3 C1   C6   C7
CONECT      N26    3 C26  C27  HN6
CONECT      N27    2 C27  C28
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O26    1 C26
CONECT      S29    2 C27  C29
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H70    1 C70
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT      HN6    1 N26
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    846             79
HETSYN     846 INHIBITOR Q8467 OF DUPONT MERCK
HETNAM     846 [4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXA
HETNAM   2 846 HYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-
HETNAM   3 846 DIAZEPIN]METHYL-2-THIAZOLYLBENZAMIDE
FORMUL      846    C34 H36 N4 O4 S1

RESIDUE   847     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31B
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    1 CWX
CONECT      C6X    4 CVX  C7X H42A H42B
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    1 C7X
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' BR5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT     BR5'    1 C5'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31B    1 CVX
CONECT     H42A    1 C6X
CONECT     H42B    1 C6X
CONECT     HC4'    1 C4'
END   
HET    847             41
HETSYN     847 CRA_16847
HETNAM     847 2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-B
HETNAM   2 847 ROMO-4-OXIDOPHENYL)SUCCINATE
FORMUL      847    C18 H13 Br1 N4 O5 2-

RESIDUE   852     81
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C40
CONECT      C5     3 C4   C6   C37
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   N12  H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C9   C16  H10
CONECT      O11    1 C9
CONECT      N12    3 C8   C13  H12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N10  C17  C25  H16
CONECT      C17    3 C16  N18  O19
CONECT      N18    3 C17  C20  C22
CONECT      O19    1 C17
CONECT      C20    4 N18  C21 H201 H202
CONECT      C21    4 C20  C24 H211 H212
CONECT      C22    4 N18  C23 H221 H222
CONECT      C23    3 C22  C26  C30
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 C16  C24 H251 H252
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C23  C29  H30
CONECT      C31    3 C28  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C37    3 C5   O38  O39
CONECT      O38    2 C37  H38
CONECT      O39    1 C37
CONECT      C40    4 C4   C41  C76  H40
CONECT      C41    3 C40  O42  O43
CONECT      O42    2 C41  H42
CONECT      O43    1 C41
CONECT      C76    3 C40  O78  O79
CONECT      O78    2 C76  H78
CONECT      O79    1 C76
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
xxCONECT      H38    1 O38
CONECT      H40    1 C40
xxCONECT      H42    1 O42
xxCONECT      H78    1 O78
END   
HET    852             81
HETSYN     852 RU85052
HETNAM     852 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEP
HETNAM   2 852 AN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID
FORMUL      852    C34 H35 N3 O9

RESIDUE   853     78
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C71
CONECT      C5     3 C4   C6   C68
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C1   C11 H101 H102
CONECT      C11    4 C10  C14  N17  H11
CONECT      C14    3 C11  N15  O16
CONECT      N15    3 C14  C24  H15
CONECT      O16    1 C14
CONECT      N17    3 C11  C18  H17
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18 H201 H202 H203
CONECT      C24    4 N15  C25  C39  H24
CONECT      C25    3 C24  N26  O27
CONECT      N26    3 C25  C28  C32
CONECT      O27    1 C25
CONECT      C28    4 N26  C29 H281 H282
CONECT      C29    4 C28  C36 H291 H292
CONECT      C32    4 N26  C33 H321 H322
CONECT      C33    3 C32  C46  C50
CONECT      C36    4 C29  C39 H361 H362
CONECT      C39    4 C24  C36 H391 H392
CONECT      C46    3 C33  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  C55
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C33  C49  H50
CONECT      C55    3 C48  C56  C60
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C55  C59  H60
CONECT      C68    3 C5   O69  O70
CONECT      O69    2 C68  H69
CONECT      O70    1 C68
CONECT      C71    4 C4   C72 H711 H712
CONECT      C72    3 C71  O75  O76
CONECT      O75    2 C72  H75
CONECT      O76    1 C72
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT      H17    1 N17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H24    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H60    1 C60
xxCONECT      H69    1 O69
CONECT     H711    1 C71
CONECT     H712    1 C71
xxCONECT      H75    1 O75
END   
HET    853             78
HETSYN     853 RU85053
HETNAM     853 5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-
HETNAM   2 853 3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID
FORMUL      853    C33 H35 N3 O7

RESIDUE   858    145
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61 H62A
CONECT      C8     3 C9   N7   O3
CONECT      C9     3 C8   C10  O4
CONECT      C10    4 C9   C11  O5   O6
CONECT      C11    4 C10  C12  C35  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  O7   H13
CONECT      C14    4 C13  C15  O5   H14
CONECT      C15    4 C14  C16  O8   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C36  H17
CONECT      C18    4 C17  C19  H18 H182
CONECT      C19    3 C18  C20  C37
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22  C38  H21
CONECT      C22    3 C21  C23  O9
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  O10  H24
CONECT      C25    4 C24  C26  C41  H25
CONECT      C26    4 C25  C27  O1   H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    4 C28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  O11  H31
CONECT      C32    4 C31  C33  O12  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    4 C11 H351 H352 H353
CONECT      C36    4 C17 H361 H362 H363
CONECT      C37    4 C19 H371 H372 H373
CONECT      C38    4 C21  C39 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      C41    4 C25 H411 H412 H413
CONECT      C42    4 C27 H421 H422 H423
CONECT      C43    4 O7  H431 H432 H433
CONECT      C44    4 O8  H441 H442 H443
CONECT      C45    4 O11 H451 H452 H453
CONECT      C58    3 C59  C60  O12
CONECT      C59    3 C58  C62  H59
CONECT      C60    3 C58  C61  H60
CONECT      C61    3 C60  C63  C64
CONECT      C62    3 C59  C63  H62
CONECT      C63    3 C61  C62  N65
CONECT      C64    3 C61  C66  H64
CONECT      N65    3 C63  C66  C67
CONECT      C66    3 C64  N65  H66
CONECT      C67    4 N65  C68 H671 H672
CONECT      C68    4 C67 H681 H682 H683
CONECT      N7     3 C2   C6   C8
CONECT      O1     2 C1   C26
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C9
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      O7     2 C13  C43
CONECT      O8     2 C15  C44
CONECT      O9     1 C22
CONECT      O10    2 C24 HO10
CONECT      O11    2 C31  C45
CONECT      O12    2 C32  C58
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H66    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H683    1 C68
CONECT      HO6    1 O6
CONECT     HO10    1 O10
END   
HET    858            145
HETSYN     858 L-709,858
HETNAM     858 C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN
FORMUL      858    C53 H78 N2 O12

RESIDUE   859     39
CONECT      C1     3 N2   N6   N14
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   HN7
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      N14    3 C1   C15 HN14
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O21
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C19 HO21
CONECT      C22    3 C9   N23  O24
CONECT      N23    3 C22 H231 H232
CONECT      O24    1 C22
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HO21    1 O21
CONECT     H231    1 N23
CONECT     H232    1 N23
END   
HET    859             39
HETNAM     859 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZ
HETNAM   2 859 AMIDE
FORMUL      859    C17 H15 N5 O2

RESIDUE   869     57
CONECT      O30    2 C31  C29
CONECT      C31    4 O30 H311 H312 H313
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C6
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 O30  C24  C28
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S11
CONECT      C6     3 C26  C1   C5
CONECT      C7     4 C1   H71  H72  H73
CONECT      C9     3 C15  C18  C8
CONECT      C15    3 C9   N16  O19
CONECT      C18    3 C9   N17  H18
CONECT      N16    3 C15  N17  C20
CONECT      N17    2 C18  N16
CONECT      O19    2 C15  H19
CONECT      C8     3 C2   C9   O10
CONECT      O10    1 C8
CONECT      S11    4 C5   O13  O12  C14
CONECT      O13    1 S11
CONECT      O12    1 S11
CONECT      C14    4 S11 H141 H142 H143
CONECT      C20    4 N16  C21  C22  C23
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C23    4 C20 H231 H232 H233
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H18    1 C18
CONECT      H19    1 O19
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    869             57
HETSYN     869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-METHANESULF
HETSYN   2 869 ONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-METHANONE
HETNAM     869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)[6-(METHYLSULFO
HETNAM   2 869 NYL)-4'-METHOXY-2-METHYL-1,1'-BIPHENYL-3-YL]METHANONE
FORMUL      869    C23 H26 N2 O5 S1

RESIDUE   870     45
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C    C4   CL1
CONECT      S      4 C4   O1   O2   N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 S    C6   HN
CONECT      C6     3 N    N1   O3
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O4
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C7   C11  O3
CONECT      O3     2 C6   C12
CONECT      CL2    1 C2
CONECT      CL1    1 C5
CONECT      O4     2 C9   C13
CONECT      C13    4 O4  H131 H132 H133
CONECT      C14    3 C15  C18  H14
CONECT      C15    3 C14  C19  H15
CONECT      C19    3 C15  C16  N2
CONECT      C16    3 C19  C17  H16
CONECT      C17    3 C11  C16  C18
CONECT      C18    3 C14  C17  H18
CONECT      N2     3 C19 HN21 HN22
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HN     1 N
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    870             45
HETNAM     870 N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5
HETNAM   2 870 -DICHLOROBENZENESULFONAMIDE
FORMUL      870    C20 H15 Cl2 N3 O4 S1

RESIDUE   872     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F10
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F9
CONECT      C6     3 C1   C5   F41
CONECT      F9     1 C5
CONECT      F10    1 C2
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    4 C11  C15  N20  H12
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  N19  O22
CONECT      N19    3 C16  C25  C30
CONECT      N20    3 C12 H201 H202
CONECT      O22    1 C16
CONECT      C25    4 N19  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29 HN28
CONECT      C29    3 N28  C30  O39
CONECT      C30    4 N19  C29  C37  H30
CONECT      C37    4 C30  C42 H371 H372
CONECT      O39    1 C29
CONECT      F41    1 C6
CONECT      C42    4 C37  F45  F46  F47
CONECT      F45    1 C42
CONECT      F46    1 C42
CONECT      F47    1 C42
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     HN28    1 N28
CONECT      H30    1 C30
CONECT     H371    1 C37
CONECT     H372    1 C37
END   
HET    872             47
HETNAM     872 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]
HETNAM   2 872 -3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE
FORMUL      872    C17 H19 F6 N3 O2

RESIDUE   876     79
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   P26
CONECT      C4     3 C3   C5   P69
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H71 H72A
CONECT      C8     4 C7   C9   N11  H8
CONECT      C9     3 C8   N10  O15
CONECT      N10    3 C9   C16  H10
CONECT      N11    3 C8   C12  H11
CONECT      C12    3 N11  C13  O14
CONECT      C13    4 C12 H131 H132 H133
CONECT      O14    1 C12
CONECT      O15    1 C9
CONECT      C16    4 N10  C17  C22  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C23
CONECT      C22    3 C16  N21  O25
CONECT      C23    4 N21  C24 H231 H232
CONECT      C24    3 C23  C27  C31
CONECT      O25    1 C22
CONECT      P26    4 C3   O73  O74  O75
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C24  C30  H31
CONECT      C32    3 C29  C59  C63
CONECT      C59    3 C32  C60  H59
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C32  C62  H63
CONECT      P69    4 C4   O70  O71  O72
CONECT      O70    2 P69  H70
CONECT      O71    1 P69
CONECT      O72    2 P69  H72
CONECT      O73    1 P26
CONECT      O74    2 P26  H74
CONECT      O75    2 P26  H75
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT     H72A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H63    1 C63
xxCONECT      H70    1 O70
xxCONECT      H72    1 O72
xxCONECT      H74    1 O74
xxCONECT      H75    1 O75
END   
HET    876             79
HETSYN     876 RU83876
HETNAM     876 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-
HETNAM   2 876 YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE
FORMUL      876    C30 H35 N3 O9 P2

RESIDUE   877     46
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O27
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O22
CONECT      C6     3 C1   C5   BR
CONECT      C9     4 C3   C10  H91  H92
CONECT      C10    3 C9   N13  O15
CONECT      N13    3 C10  C14 HN13
CONECT      C14    3 N13  N16  C20
CONECT      O15    1 C10
CONECT      N16    2 C14  C17
CONECT      C17    3 N16  C18  O36
CONECT      C18    3 C17  C19  C34
CONECT      C19    3 C18  C20  N33
CONECT      C20    3 C14  C19  H20
CONECT      O22    2 C5   C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      O27    2 C2   C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      N33    3 C19 H331 H332
CONECT      C34    2 C18  N1
CONECT      O36    2 C17  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    4 C37 H381 H382 H383
CONECT      BR     1 C6
CONECT      N1     1 C34
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN13    1 N13
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    877             46
HETNAM     877 N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5
HETNAM   2 877 -DIMETHOXYPHENYL)ACETAMIDE
FORMUL      877    C18 H19 Br1 N4 O4

RESIDUE   878     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N13
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   I19
CONECT      C10    3 C4   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      N13    3 C3   C14  H13
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H18
CONECT      I19    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
xxCONECT      H12    1 O12
CONECT      H13    1 N13
xxCONECT      H18    1 O18
END   
HET    878             22
HETSYN     878 NOVO NORDISK A/S COMPOUND
HETNAM     878 5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID
FORMUL      878    C9 H6 I1 N1 O5

RESIDUE   87Y     42
CONECT      N2     3 C3   C1   H2
CONECT      C3     3 N2   O8   C7
CONECT      O8     1 C3
CONECT      C7     3 C3   N10  C6
CONECT      N10    2 C7   C12
CONECT      C12    3 N10  C15  C11
CONECT      C15    4 C12  O16 H152 H151
CONECT      O16    2 C15  H16
CONECT      C11    4 C12  C14  C13  N9
CONECT      C14    4 C11  C17 H142 H141
CONECT      C13    4 C11 H133 H132 H131
CONECT      N9     3 C11  C6   H9
CONECT      C6     3 C7   N9   N4
CONECT      N4     2 C6   C1
CONECT      C1     3 N2   N4   N5
CONECT      N5     3 C1   H52  H51
CONECT      C17    4 C14  C18 H172 H171
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H2     1 N2
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT      H16    1 O16
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H133    1 C13
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H9     1 N9
CONECT      H52    1 N5
CONECT      H51    1 N5
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    87Y             42
HETSYN     87Y 2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDR
HETSYN   2 87Y O-3H-PTERIDIN-4-ONE; 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METH
HETSYN   3 87Y YL-7-[2-PHENYLETHYL]-PTERIN
HETNAM     87Y 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-
HETNAM   2 87Y PTERIN
FORMUL      87Y    C16 H19 N5 O2

RESIDUE   880     69
CONECT      N1     3 C2   C5   C6
CONECT      C2     3 N1   N3   C16
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C35
CONECT      C5     3 N1   C4   C36
CONECT      C6     4 N1   C7  H061 H062
CONECT      C7     4 C6   C10 H071 H072
CONECT      C10    4 C7  H101 H102 H103
CONECT      C16    4 C2   C17  C21  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  H19
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C16  C20 H211 H212
CONECT      C35    3 C4   C37  C41
CONECT      C36    3 C5   C47  N51
CONECT      C37    3 C35  C38  H37
CONECT      C38    3 C37  C39 CL45
CONECT      C39    3 C38  C40 CL46
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C35  C40  H41
CONECT     CL45    1 C38
CONECT     CL46    1 C39
CONECT      C47    3 C36  C48  H47
CONECT      C48    3 C47  N49  H48
CONECT      N49    2 C48  C50
CONECT      C50    3 N49  N51  N54
CONECT      N51    2 C36  C50
CONECT      N54    3 C50  C55  H54
CONECT      C55    4 N54  C56  C60  H55
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59 H581 H582
CONECT      C59    4 C58  C60 H591 H592
CONECT      C60    4 C55  C59 H601 H602
CONECT     H061    1 C6
CONECT     H062    1 C6
CONECT     H071    1 C7
CONECT     H072    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H54    1 N54
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
END   
HET    880             69
HETNAM     880 CYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-2-PIPERIDIN-4-YL-
HETNAM   2 880 3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE
FORMUL      880    C27 H34 Cl2 N6

RESIDUE   882     76
CONECT      N1     3 C4   C6   C2
CONECT      C4     3 N1   C5   C7
CONECT      C5     3 C4   C27  C1
CONECT      C6     4 N1   C13  C14  H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C10    4 C11  C9  H101 H102
CONECT      C13    4 C6  H131 H132 H133
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C27  H21
CONECT      C22    3 C28  C25  H22
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C32  C23  H26
CONECT      C28    3 C22  F2   C19
CONECT      O7     2 C36  HO7
CONECT      C36    3 O7   O6   C35
CONECT      O6     1 C36
CONECT      C35    4 C36  C11 H351 H352
CONECT      C11    4 C10  C35  O3   H11
CONECT      O3     2 C11  HO3
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      F1     1 C30
CONECT      C18    3 C15  C27  H18
CONECT      C14    4 C6  H141 H142 H143
CONECT      C2     3 N1   C1   C3
CONECT      C1     3 C5   C2   C31
CONECT      C31    3 C1   C25  C16
CONECT      C25    3 C22  C31  H25
CONECT      F2     1 C28
CONECT      C19    3 C28  C16  H19
CONECT      C16    3 C31  C19  H16
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C32  HN2
CONECT      C32    3 C17  C26  N2
CONECT      C23    3 C26  C29  H23
CONECT      C29    3 C20  C23  H29
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      HO7    1 O7
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H18    1 C18
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H25    1 C25
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT      H29    1 C29
END   
HET    882             76
HETNAM     882 (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-
HETNAM   2 882 1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
FORMUL      882    C33 H34 F2 N2 O5

RESIDUE   885     35
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S1
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   CL
CONECT      CL     1 C7
CONECT      N1     3 C5  HN11 HN12
CONECT      S1     4 C4   O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   C8   C11
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N2   C10  C12  H11
CONECT      C12    3 C11  O3   O4
CONECT      O3     2 C12  HO3
CONECT      O4     1 C12
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO3    1 O3
END   
HET    885             35
HETSYN     885 1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE-
HETSYN   2 885 2-CARBOXYLIC ACID
HETNAM     885 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE
FORMUL      885    C12 H15 Cl1 N2 O4 S1

RESIDUE   888     52
CONECT      C1     3 C2   C6   N14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S11
CONECT      S11    4 C6   N12  O46  O47
CONECT      N12    3 S11  C13  H12
CONECT      C13    3 N12  N14  C15
CONECT      N14    2 C1   C13
CONECT      C15    4 C13  C16  C20  H15
CONECT      C16    4 C15  C17  O29  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  C24
CONECT      N19    3 C18  C20  C31
CONECT      C20    3 C15  N19  O30
CONECT      C21    3 C17  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      O29    2 C16  H29
CONECT      O30    1 C20
CONECT      C31    4 N19  C32 H311 H312
CONECT      C32    4 C31  C35 H321 H322
CONECT      C35    4 C32  C38  C7   H35
CONECT      C38    4 C35 H381 H382 H383
CONECT      O46    1 S11
CONECT      O47    1 S11
CONECT      C7     4 C35  H71  H72  H73
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H29    1 O29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    888             52
HETNAM     888 3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-4-HYDROXY
HETNAM   2 888 -1-(3-METHYLBUTYL)-3,4-DIHYDROQUINOLIN-2(1H)-ONE
FORMUL      888    C21 H23 N3 O4 S1

RESIDUE   892     54
CONECT     BR22    1 C13
CONECT      C13    3BR22  C14  C12
CONECT      C14    3 C13  O20  C15
CONECT      O20    2 C14  H20
CONECT      C15    3 C14 BR21  C16
CONECT     BR21    1 C15
CONECT      C16    3 C15  C11  H16
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C03
CONECT      C03    3 C11  O19  C9
CONECT      O19    1 C03
CONECT      C9     3 C03  C8   C5
CONECT      C8     3 C9   C17  O7
CONECT      C17    4 C8   C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   O7   C3
CONECT      O7     2 C8   C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   S01
CONECT      C1     3 C6   C2   H1
CONECT      S01    4 C2   O01  O02  N01
CONECT      O01    1 S01
CONECT      O02    1 S01
CONECT      N01    3 S01  C02  H01
CONECT      C02    3 N01  C01  C04
CONECT      C01    3 C02  C05  H2
CONECT      C04    3 C02  C07  H04
CONECT      C07    3 C04  C06  H07
CONECT      C06    3 C07  C05  S02
CONECT      C05    3 C01  C06  H05
CONECT      S02    4 C06  O05  O03  N02
CONECT      O05    1 S02
CONECT      O03    1 S02
CONECT      N02    3 S02 H021 H022
CONECT      H20    1 O20
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H01    1 N01
CONECT      H2     1 C01
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT      H05    1 C05
CONECT     H021    1 N02
CONECT     H022    1 N02
END   
HET    892             54
HETNAM     892 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-
HETNAM   2 892 SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE
FORMUL      892    C23 H18 Br2 N2 O7 S2

RESIDUE   893     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O27
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O22
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C3   N1   H91  H92
CONECT      N1     3 C9   C8   HN1
CONECT      C8     3 N1   C14  O1
CONECT      C14    3 C8   N16  C20
CONECT      N16    2 C14  C17
CONECT      C17    3 N16  C18  O36
CONECT      C18    3 C17  C19  C34
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      O22    2 C5   C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      O27    2 C2   C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      C34    2 C18  N35
CONECT      N35    1 C34
CONECT      O36    2 C17  C37
CONECT      C37    4 O36  C7  H371 H372
CONECT      C7     4 C37  H71  H72  H73
CONECT      O1     1 C8
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N1
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    893             44
HETSYN     893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE; 5
HETSYN   2 893 -CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBO
HETSYN   3 893 XAMIDE
HETNAM     893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARB
HETNAM   2 893 OXAMIDE
FORMUL      893    C18 H19 N3 O4

RESIDUE   894     52
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   S6
CONECT      C9     4 C4   C6  H9C1 H9C2
CONECT      S1     4 O2   O1   N1   C6
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      S6     2 C1   C4
CONECT      C6     4 C9   S1  H6C1 H6C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    894             52
HETNAM     894 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH
HETNAM   2 894 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFON
HETNAM   3 894 AMIDE
FORMUL      894    C17 H24 Cl1 N3 O5 S2

RESIDUE   895     50
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   S6
CONECT      C9     3 C4   C6   H9
CONECT      S1     4 O2   O1   N1   C6
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      S6     2 C1   C4
CONECT      C6     3 C9   S1   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 C6
CONECT      H9     1 C9
END   
HET    895             50
HETNAM     895 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH
HETNAM   2 895 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFON
HETNAM   3 895 AMIDE
FORMUL      895    C17 H22 Cl1 N3 O5 S2

RESIDUE   89I     54
CONECT      C1     3 N2   N6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C41
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   N6   N52
CONECT      N6     2 C1   C5
CONECT      C8     3 C4   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N43
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C18    3 N19  C23  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  N32
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  C42
CONECT      C27    4 C28  N32 H271 H272
CONECT      C28    4 C27  O29 H281 H282
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C20  C27  C31
CONECT      C41    2 C3   C42
CONECT      C42    2 C23  C41
CONECT      N43    3 C11  C44  C48
CONECT      C44    4 N43 H441 H442 H443
CONECT      C48    4 N43 H481 H482 H483
CONECT      N52    3 C5  H521 H522
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H521    1 N52
CONECT     H522    1 N52
END   
HET    89I             54
HETNAM     89I 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN
HETNAM   2 89I -3-YL)ETHYNYL]PYRIMIDIN-4-AMINE
FORMUL      89I    C23 H24 N6 O1

RESIDUE   8AD     49
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C11  C13  N9
CONECT      N10    2 C12  C14
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      N9     3 C9   H9A  H9B
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2  HD1
CONECT      ND2    3 CD5  CD7  CD8
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  CD4 HD31 HD32
CONECT      CD4    4 CD3  CD5 HD41 HD42
CONECT      CD5    4 ND2  CD4 HD51 HD52
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9A    1 N9
CONECT      H9B    1 N9
CONECT      HD1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    8AD             49
HETNAM     8AD 9-AMINO-(N-(2-DIMETHYLAMINO)BUTYL)ACRIDINE-4-CARBOXAMID
HETNAM   2 8AD E
FORMUL      8AD    C20 H24 N4 O1

RESIDUE   8AP     28
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    8AP             28
HETNAM     8AP N~3~-BENZYLPYRIDINE-2,3-DIAMINE
FORMUL      8AP    C12 H13 N3

RESIDUE   8BR     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   BR8  N7
CONECT      BR8    1 C8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    8BR             37
HETNAM     8BR 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      8BR    C10 H13 Br1 N5 O7 P1

RESIDUE   8CM     18
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C1A  O8
CONECT      C1A    3 C8   C4A  O1
CONECT      C4A    3 C5   C1A  C4
CONECT      C4     3 C4A  C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O1   O2
CONECT      O1     2 C1A  C2
CONECT      O2     1 C2
CONECT      O8     2 C8   HO8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO8    1 O8
END   
HET    8CM             18
HETSYN     8CM 8-HYDROXY-2H-CHROMENE-2-ONE
HETNAM     8CM 8-HYDROXYCOUMARIN
FORMUL      8CM    C9 H6 O3

RESIDUE   8DA     34
CONECT      O19    2 C5'  H19
CONECT      C5'    4 O19  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   N7   C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N9   N7   O18
CONECT      O18    1 C8
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     3 C6   C2   HN1
CONECT      C2     4 N3   N1   H21  H22
CONECT      H19    1 O19
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      HN7    1 N7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    8DA             34
HETNAM     8DA 8-OXODEOXYADENOSINE
FORMUL      8DA    C10 H15 N5 O4

RESIDUE   8DG     48
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   H3G
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   O8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O8     1 C8
xxCONECT     HOG2    1 O2G
xxCONECT      H3G    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    8DG             48
HETNAM     8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
FORMUL      8DG    C10 H16 N5 O14 P3

RESIDUE   8FG     65
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   N29
CONECT      C31    3 C32  C36  H31
CONECT      C32    3 C31  C33  N29
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C37
CONECT      C35    3 C34  C36  C39
CONECT      C36    3 C31  C35  H36
CONECT      C37    4 C34  C38 H371 H372
CONECT      C38    3 C37  C39  C40
CONECT      C39    3 C35  C38  C43
CONECT      C40    3 C38  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C39  C42  H43
CONECT      N29    3 C8   C32  C30
CONECT      C30    3 N29  O44  C45
CONECT      O44    1 C30
CONECT      C45    4 C30 H451 H452 H453
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    8FG             65
HETNAM     8FG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-ACETYLAMINOFLUOR
HETNAM   2 8FG ENE
FORMUL      8FG    C25 H25 N6 O8 P1

RESIDUE   8GP     38
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   C8
CONECT      O7     1 C7
CONECT      C8     3 C7   O8   N2
CONECT      O8     1 C8
CONECT      N2     3 C8   C9   HN2
CONECT      C9     4 N2   C10  C11  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C9   C10 H111 H112
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    8GP             38
HETNAM     8GP N-(BETA-D-GLUCOPYRANOSYL)-N'-CYCLOPROPYL OXALAMIDE
FORMUL      8GP    C11 H18 N2 O7

RESIDUE   8GT     49
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   H3G
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   O8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O8     1 C8
xxCONECT     HOG2    1 O2G
xxCONECT      H3G    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    8GT             49
HETNAM     8GT 8-OXO-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      8GT    C10 H16 N5 O15 P3

RESIDUE   8HG     33
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   O20  N9
CONECT      O20    2 C8   H20
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H20    1 O20
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
END   
HET    8HG             33
HETNAM     8HG 8-HYDROXY-2'-DEOXYGUANOSINE
FORMUL      8HG    C10 H13 N5 O5

RESIDUE   8ID     72
CONECT      O7N    1 C7N
CONECT      C7N    3 O7N  N7N  C3N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C3N    3 C7N  C4N  C2N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 C5N  N1N  H6N
CONECT      C2N    3 C3N  N1N  H2N
CONECT      N1N    3 C6N  C2N  C1'
CONECT      C1'    4 N1N  C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PN
CONECT      PN     4 O5'  O1N  O2N  OPP
CONECT      O1N    2 PN  HO1N
CONECT      O2N    1 PN
CONECT      OPP    2 PN   PA
CONECT      PA     4 OPP  O1A  O2A  O5B
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C4B  C2B  O3B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  I8A  N7A
CONECT      I8A    1 C8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C6A  C2A
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT      H2N    1 C2N
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO1N    1 O1N
xxCONECT     HO1A    1 O1A
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      H4B    1 C4B
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
END   
HET    8ID             72
HETSYN     8ID 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R
HETSYN   2 8ID ,3S,4R,5R)-5-(6-AMINO-8-IODO-9H-PURIN-9-YL)-3,4-DIHYDRO
HETSYN   3 8ID XYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}
HETSYN   4 8ID (HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDRO
HETSYN   5 8ID FURAN-2-YL]PYRIDINIUM
HETNAM     8ID NICOTINAMIDE-8-IODO-ADENINE-DINUCLEOTIDE
FORMUL      8ID    C21 H27 I1 N7 O14 P2 1+

RESIDUE   8IG     16
CONECT      I      1 C8
CONECT      O6     1 C6
CONECT      C8     3 I    N9   N7
CONECT      N9     3 C8   C4   HN9
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6  HN11
CONECT      C2     3 N2   N1   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   N3   C5
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 O6   N1   C5
CONECT      N7     2 C8   C5
CONECT      HN9    1 N9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
END   
HET    8IG             16
HETNAM     8IG 8-IODO-GUANINE
FORMUL      8IG    C5 H4 I1 N5 O1

RESIDUE   8IN     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O22
CONECT      N7     3 C3   C8   C15
CONECT      C8     3 N7   C9   C14
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11 H131 H132
CONECT      C14    4 C8  H141 H142 H143
CONECT      C15    4 N7   C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O22    2 C6   C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  P26 H251 H252
CONECT      P26    4 C25  O27  O28  O29
CONECT      O27    1 P26
CONECT      O28    2 P26  H28
CONECT      O29    2 P26  H29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
xxCONECT      H28    1 O28
xxCONECT      H29    1 O29
END   
HET    8IN             54
HETNAM     8IN [3-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOX
HETNAM   2 8IN Y)-PROPYL-]-PHOSPHONIC ACID
FORMUL      8IN    C21 H25 N2 O5 P1

RESIDUE   8IP     37
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  H21
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    8IP             37
HETNAM     8IP N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE
FORMUL      8IP    C17 H16 N4

RESIDUE   8MG     40
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P    H3P
CONECT      OP2    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   C
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C      4 C8   HC1  HC2  HC3
CONECT      OP1    1 P
xxCONECT      H3P    1 OP3
xxCONECT      H2P    1 OP2
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    8MG             40
HETNAM     8MG 8-METHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      8MG    C11 H16 N5 O7 P1

RESIDUE   8MO     24
CONECT      C1     3 C7   C8   C12
CONECT      C2     3 C3   O2   H2
CONECT      C3     3 C2   C9   H3
CONECT      C4     4 O3   H41  H42  H43
CONECT      C5     3 C6   O1   O4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   H7
CONECT      C8     3 C1   C9   H8
CONECT      C9     3 C3   C8   C10
CONECT      C10    3 C9   C11  O2
CONECT      C11    3 C10  C12  O3
CONECT      C12    3 C1   C11  O1
CONECT      O1     2 C5   C12
CONECT      O2     2 C2   C10
CONECT      O3     2 C4   C11
CONECT      O4     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    8MO             24
HETSYN     8MO 9-METHOXY-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE
HETNAM     8MO METHOXSALEN
FORMUL      8MO    C12 H8 O4

RESIDUE   8MR     31
CONECT      CAI    4 OAH HAI1 HAI2 HAI3
CONECT      OAH    2 CAI  CAG
CONECT      CAG    3 OAH  CAQ  CAF
CONECT      CAQ    3 CAG  CAP  HAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  CAO  HAE
CONECT      CAO    3 CAP  CAE  SAN
CONECT      SAN    4 CAO  OAS  OAD  CAM
CONECT      OAS    1 SAN
CONECT      OAD    1 SAN
CONECT      CAM    4 SAN  CAB  CAL  HAM
CONECT      CAB    4 CAM  FA   FB   HAB
CONECT      FA     1 CAB
CONECT      FB     1 CAB
CONECT      CAL    4 CAM  CAK HAL1 HAL2
CONECT      CAK    3 CAL  OAR  OAJ
CONECT      OAR    1 CAK
CONECT      OAJ    2 CAK HOAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAM    1 CAM
CONECT      HAB    1 CAB
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
xxCONECT     HOAJ    1 OAJ
END   
HET    8MR             31
HETNAM     8MR (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC
HETNAM   2 8MR  ACID
FORMUL      8MR    C11 H12 F2 O5 S1

RESIDUE   8NH     33
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C9
CONECT      C3     3 C2   C4   C30
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C2   C7   C10
CONECT      C10    2 C9   N11
CONECT      N11    1 C10
CONECT      N12    3 C4   C13  C27
CONECT      C13    3 N12  N14  O29
CONECT      N14    3 C13  C15  C22
CONECT      C15    4 N14  C17  C27  H15
CONECT      C17    4 C15  C19  O25  H17
CONECT      C19    4 C17  C22 H191 H192
CONECT      C22    4 N14  C19 H221 H222
CONECT      O25    2 C17 HO25
CONECT      C27    3 N12  C15  O28
CONECT      O28    1 C27
CONECT      O29    1 C13
CONECT      C30    4 C3  H301 H302 H303
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HO25    1 O25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    8NH             33
HETNAM     8NH 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-P
HETNAM   2 8NH YRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE
FORMUL      8NH    C14 H12 Cl1 N3 O3

RESIDUE   8OG     38
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   O8
CONECT      N7     3 C8   C5   H7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O8     1 C8
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H7     1 N7
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    8OG             38
HETSYN     8OG 8-OXO-7,8-DIHYDRO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
HETNAM     8OG 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      8OG    C10 H14 N5 O8 P1

RESIDUE   8PC     36
CONECT      CL1    1 C17
CONECT      C17    3 CL1  C16  C22
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  CL2  C14
CONECT      CL2    1 C15
CONECT      C14    3 C15  C19  O13
CONECT      C19    3 C14  C22  H19
CONECT      C22    3 C17  C19  H22
CONECT      O13    2 C14  C2
CONECT      C2     3 O13  C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   O22
CONECT      O22    2 C1  HO22
CONECT      C7     4 C5   C23  H71  H72
CONECT      C23    3 C7   N24  C28
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HO22    1 O22
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    8PC             36
HETNAM     8PC 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL
FORMUL      8PC    C18 H13 Cl2 N1 O2

RESIDUE   8PG     56
CONECT      CAA    4 CAJ HAA1 HAA2 HAA3
CONECT      CAJ    4 CAA  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAO HAK1 HAK2
CONECT      CAO    4 CAK  CAR HAO1 HAO2
CONECT      CAR    4 CAO  CAV HAR1 HAR2
CONECT      CAV    4 CAR  OAE  CAH  HAV
CONECT      OAE    2 CAV  HAE
CONECT      CAH    3 CAV  CAI  HAH
CONECT      CAI    3 CAH  CAW  HAI
CONECT      CAW    4 CAI  CAG  CAX  HAW
CONECT      CAG    3 CAW  CAF  HAG
CONECT      CAF    3 CAG  CAU  HAF
CONECT      CAU    3 CAF  OAC  CAX
CONECT      OAC    1 CAU
CONECT      CAX    4 CAW  CAU  CAS  HAX
CONECT      CAS    4 CAX  CAP HAS1 HAS2
CONECT      CAP    4 CAS  CAM HAP1 HAP2
CONECT      CAM    4 CAP  CAL HAM1 HAM2
CONECT      CAL    4 CAM  CAN HAL1 HAL2
CONECT      CAN    4 CAL  CAQ HAN1 HAN2
CONECT      CAQ    4 CAN  CAT HAQ1 HAQ2
CONECT      CAT    3 CAQ  OAD  OAB
CONECT      OAD    1 CAT
CONECT      OAB    2 CAT  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAV    1 CAV
CONECT      HAE    1 OAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAW    1 CAW
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAX    1 CAX
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
xxCONECT      HAB    1 OAB
END   
HET    8PG             56
HETSYN     8PG 8-ISO PROSTAGLANDIN A1 (8-ISO PGA1)
HETNAM     8PG (8S,12S)-15S-HYDROXY-9-OXOPROSTA-10Z,13E-DIEN-1-OIC ACI
HETNAM   2 8PG D
FORMUL      8PG    C20 H32 O4

RESIDUE   8PP    117
CONECT      C1     3 C2   O    C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      O      2 C1   HO
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    4 C39  C42 H401 H402
CONECT      C41    4 C39 H411 H412 H413
CONECT      C42    4 C40  C43 H421 H422
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C46
CONECT      C45    4 C44 H451 H452 H453
CONECT      C46    4 C44 H461 H462 H463
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO     1 O
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
END   
HET    8PP            117
HETNAM     8PP 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OC
HETNAM   2 8PP TAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHEN
HETNAM   3 8PP OL
FORMUL      8PP    C46 H70 O1

RESIDUE   8PS     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C14
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   O17
CONECT      C8     3 C9   C13  O7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C2   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      O17    2 C6   H17
CONECT      O7     2 C5   C8
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H17    1 O17
END   
HET    8PS             48
HETNAM     8PS 5-OCTYL-2-PHENOXYPHENOL
FORMUL      8PS    C20 H26 O2

RESIDUE   901     87
CONECT      O6     2 C24  HO6
CONECT      C24    3 O6   O7   C8
CONECT      O7     1 C24
CONECT      C8     3 C24  O5   N4
CONECT      O5     1 C8
CONECT      N4     3 C8   C26  C2
CONECT      C26    3 N4   C27  C25
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C25  H30
CONECT      C25    3 C26  C30  C31
CONECT      C31    3 C25  O9   O10
CONECT      O9     1 C31
CONECT      O10    2 C31  H10
CONECT      C2     3 N4   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C32
CONECT      C32    4 C1   C33 H321 H322
CONECT      C33    4 C32 H331 H332 H333
CONECT      C7     4 C5   C9   H71  H72
CONECT      C9     4 C7   N1   C11  H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O4   C23
CONECT      O4     1 C10
CONECT      C23    4 C10 H231 H232 H233
CONECT      C11    3 C9   O8   N2
CONECT      O8     1 C11
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C15    4 C13  C14 H151 H152
CONECT      C14    4 C15  C16 H141 H142
CONECT      C16    3 C14  O1   N3
CONECT      O1     1 C16
CONECT      N3     3 C16  C17  HN3
CONECT      C17    4 N3   C22  C18  H17
CONECT      C22    3 C17  O2   O3
CONECT      O2     1 C22
CONECT      O3     2 C22  HO3
CONECT      C18    4 C17  C34 H181 H182
CONECT      C34    4 C18  S1  H341 H342
CONECT      S1     2 C34  C35
CONECT      C35    4 S1  H351 H352 H353
CONECT      HO6    1 O6
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
xxCONECT      H10    1 O10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN3    1 N3
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    901             87
HETSYN     901 COMPOUND 19
HETNAM     901 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-P
HETNAM   2 901 ROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-
HETNAM   3 901 OXALYL-AMINO]-BENZOIC ACID
FORMUL      901    C32 H40 N4 O10 S1

RESIDUE   902     64
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5  BR19
CONECT      C5     3 S1   C4   C9
CONECT      C6     3 C2   N7   N8
CONECT      N7     2 C6   N62
CONECT      N8     2 C6   N61
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N28
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT     BR19    1 C4
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O25  O26
CONECT      O25    2 C22 HO25
CONECT      O26    1 C22
CONECT      N28    3 C11  C29 HN28
CONECT      C29    4 N28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  S44
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      S44    4 N32  O45  O46  C47
CONECT      O45    1 S44
CONECT      O46    1 S44
CONECT      C47    4 S44  C48 H471 H472
CONECT      C48    3 C47  C51  C55
CONECT      C51    3 C48  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C48  C54  H55
CONECT      N61    2 N8   N62
CONECT      N62    3 N7   N61 HN62
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
xxCONECT     HO25    1 O25
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT     HN62    1 N62
END   
HET    902             64
HETNAM     902 {[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)
HETNAM   2 902 -4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID
FORMUL      902    C25 H25 Br1 N6 O5 S2

RESIDUE   903     84
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C40
CONECT      C5     3 C4   C6   C37
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   N12  H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C9   C16  H10
CONECT      O11    1 C9
CONECT      N12    3 C8   C13  H12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N10  C17  C25  H16
CONECT      C17    3 C16  N18  O19
CONECT      N18    3 C17  C20  C22
CONECT      O19    1 C17
CONECT      C20    4 N18  C21 H201 H202
CONECT      C21    4 C20  C24 H211 H212
CONECT      C22    4 N18  C23 H221 H222
CONECT      C23    3 C22  C26  C30
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 C16  C24 H251 H252
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C23  C29  H30
CONECT      C31    3 C28  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C37    3 C5   O38  O39
CONECT      O38    2 C37  C81
CONECT      O39    1 C37
CONECT      C40    4 C4   C41  C75  F80
CONECT      C41    3 C40  O42  O43
CONECT      O42    2 C41  H42
CONECT      O43    1 C41
CONECT      C75    3 C40  O76  O77
CONECT      O76    2 C75  H76
CONECT      O77    1 C75
CONECT      F80    1 C40
CONECT      C81    4 O38 H811 H812 H813
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
xxCONECT      H42    1 O42
xxCONECT      H76    1 O76
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
END   
HET    903             84
HETSYN     903 RU90395
HETNAM     903 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEP
HETNAM   2 903 AN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FL
HETNAM   3 903 UORO-MALONIC ACID
FORMUL      903    C35 H36 F1 N3 O9

RESIDUE   905     66
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C24
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N1   C22
CONECT      N1     3 C3   C4   HN1
CONECT      C4     4 N1   C5   C12  H4
CONECT      C5     3 C4   O2   N2
CONECT      O2     1 C5
CONECT      N2     3 C5   S1   HN2
CONECT      S1     4 N2   O3   O4   C6
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C6     3 S1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N3   C11
CONECT      N3     3 C10 HN31 HN32
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C4   C13  C21
CONECT      C13    3 C12  F1   C14
CONECT      F1     1 C13
CONECT      C14    3 C13  O5   C17
CONECT      O5     2 C14  C15
CONECT      C15    4 O5   C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  O6   C21
CONECT      O6     2 C18  C19
CONECT      C19    4 O6   C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    3 C12  C18  H21
CONECT      C22    3 C3   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C1   C23  C25
CONECT      C25    3 C24  N4   N5
CONECT      N4     2 C25  HN4
CONECT      N5     3 C25 HN51 HN52
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    905             66
HETNAM     905 (R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5-DIETHOXY
HETNAM   2 905 -2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY-BENZAMIDIN
HETNAM   3 905 E
FORMUL      905    C25 H28 F1 N5 O6 S1

RESIDUE   907     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CV'  C4'
CONECT      CV'    4 C3' H32' H33' H34'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' BR5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT     BR5'    1 C5'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     H32'    1 CV'
CONECT     H33'    1 CV'
CONECT     H34'    1 CV'
CONECT     HC4'    1 C4'
END   
HET    907             35
HETSYN     907 CRA_9076
HETNAM     907 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-BROMO-4-MET
HETNAM   2 907 HYLBENZENOLATE
FORMUL      907    C16 H14 Br1 N3 O1

RESIDUE   915     42
CONECT      C1     3 C2   C6   S15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   F10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      F10    1 C4
CONECT      C11    4 C3  H111 H112 H113
CONECT      S15    4 C1   N16  O22  O23
CONECT      N16    3 S15  C17  H16
CONECT      C17    4 N16  C18  C27  H17
CONECT      C18    3 C17  N19  O21
CONECT      N19    3 C18  O20  H19
CONECT      O20    2 N19  H20
CONECT      O21    1 C18
CONECT      O22    1 S15
CONECT      O23    1 S15
CONECT      C27    4 C17  C29  C33  H27
CONECT      C29    4 C27  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C27  C32 H331 H332
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H16    1 N16
CONECT      H17    1 C17
CONECT      H19    1 N19
CONECT      H20    1 O20
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    915             42
HETNAM     915 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYD
HETNAM   2 915 ROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE
FORMUL      915    C14 H19 F1 N2 O5 S1

RESIDUE   936     42
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C1   C5   O44
CONECT      N7     3 C3   C8   C12
CONECT      C8     3 N7   C9   C37
CONECT      C9     3 C4   C8   C19
CONECT      O10    1 C5
CONECT      O11    1 C2
CONECT      C12    4 N7  H121 H122 H123
CONECT      C19    4 C9   O20 H191 H192
CONECT      O20    2 C19  C24
CONECT      C24    3 O20  C25  C29
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28  N34
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C24  C28 H291
CONECT      N34    3 C27  O35  O36
CONECT      O35    1 N34
CONECT      O36    1 N34
CONECT      C37    4 C8  H371 H372 H373
CONECT      O44    2 C6   C45
CONECT      C45    4 O44 H451 H452 H453
CONECT      H11    1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    936             42
HETNAM     936 5-METHOXY-1,2-DIMETHYL-3-(4-NITROPHENOXYMETHYL)INDOLE-4
HETNAM   2 936 ,7-DIONE
FORMUL      936    C18 H16 N2 O6

RESIDUE   93A     38
CONECT      O21    1 S16
CONECT      S16    4 O21  O20  N17  N15
CONECT      O20    1 S16
CONECT      N17    3 S16  C18  H17
CONECT      C18    3 N17  O19  C13
CONECT      O19    1 C18
CONECT      C13    3 C18  N12  C14
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  N10  H11
CONECT      N15    3 S16  C14  H15
CONECT      C14    3 C13  N15  N10
CONECT      N10    3 C11  C14  C5
CONECT      C5     4 N10  O1   C4   H5
CONECT      O1     2 C5   C2
CONECT      C4     4 C5   O7   C3   H4
CONECT      O7     2 C4   HO7
CONECT      C3     4 C4   O6   C2   H3
CONECT      O6     2 C3   HO6
CONECT      C2     4 O1   C3   C5'  H2
CONECT      C5'    4 C2   O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      H17    1 N17
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    93A             38
HETNAM     93A [3,4-DIHYDROXY-5R-(2,2,4-TRIOXO-1,2R,3S,4R-TETRAHYDRO-2
HETNAM   2 93A L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-7-YL)TETRAHYDROFURAN
HETNAM   3 93A -2-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      93A    C9 H13 N4 O10 P1 S1

RESIDUE   941     79
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 N1   C11  C7   H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O4   O9
CONECT      C11    3 C9   N2   O8
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C14    4 C15  O1  H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      O1     2 C14  C32
CONECT      O4     1 C10
CONECT      O9     2 C10  C41
CONECT      C8     4 C16  C24  O2   H8
CONECT      O8     1 C11
CONECT      C7     4 C5   C9   H71  H72
CONECT      C16    3 C8   O3   O5
CONECT      C24    3 C8   O6   O7
CONECT      O6     2 C24  HO6
CONECT      O7     1 C24
CONECT      C32    3 O1   C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O13
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O12
CONECT      O11    1 C38
CONECT      O12    2 C38  C39
CONECT      C39    4 O12 H391 H392 H393
CONECT      O13    2 C36  H13
CONECT      O3     1 C16
CONECT      O5     2 C16  HO5
CONECT      O2     2 C2   C8
CONECT      C41    4 O9   C42  C43  C44
CONECT      C42    4 C41 H421 H422 H423
CONECT      C43    4 C41 H431 H432 H433
CONECT      C44    4 C41 H441 H442 H443
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO6    1 O6
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H13    1 O13
CONECT      HO5    1 O5
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    941             79
HETSYN     941 COMPOUND 15
HETNAM     941 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METH
HETNAM   2 941 OXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MA
HETNAM   3 941 LONIC ACID
FORMUL      941    C29 H36 N2 O12

RESIDUE   950     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      O5'    2 C5'  C10
CONECT      C10    4 O5'  C20 H10A H10B
CONECT      C20    4 C10  C30  C40  H20
CONECT      C30    4 C20 H30A H30B H30C
CONECT      C40    4 C20 H40A H40B H40C
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H20    1 C20
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT     H30C    1 C30
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     H40C    1 C40
END   
HET    950             44
HETSYN     950 CRA_10950
HETNAM     950 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-Y
HETNAM   2 950 L}-6-ISOBUTOXYBENZENOLATE
FORMUL      950    C18 H19 F1 N4 O2

RESIDUE   95A     91
CONECT      C50    3 C51  C55  C29
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  C56
CONECT      C55    3 C50  C54  N31
CONECT      N31    3 C55  C32  H31
CONECT      C32    3 N31  O33  C29
CONECT      O33    1 C32
CONECT      C56    3 C54  C57  C61
CONECT      C57    3 C56  O13  C58
CONECT      O13    2 C57  H13
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C61  C14
CONECT      C61    3 C56  C60  H61
CONECT      C14    4 C60  C15 H141 H142
CONECT      C15    4 C14  N41  C16  H15
CONECT      N41    3 C15  C42  H41
CONECT      C42    3 N41  C44  O43
CONECT      C44    3 C42  C46  O45
CONECT      C46    4 C44  C48  C47  H46
CONECT      C48    4 C46 H481 H482 H483
CONECT      C47    4 C46  C49 H471 H472
CONECT      C49    4 C47 H491 H492 H493
CONECT      O45    1 C44
CONECT      O43    1 C42
CONECT      C16    3 C15  N18  O17
CONECT      N18    3 C16  C19  H18
CONECT      C19    4 N18  C24  C20  H19
CONECT      C24    3 C19  N26  O25
CONECT      N26    3 C24  C27  H26
CONECT      C27    4 N26  C35  C28  H27
CONECT      C35    3 C27  O37  N36
CONECT      O37    1 C35
CONECT      N36    3 C35  C38  H36
CONECT      C38    4 N36  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39 H401 H402 H403
CONECT      C28    4 C27  O34  C29  H28
CONECT      O34    2 C28  H34
CONECT      C29    4 C50  C32  C28  O30
CONECT      O30    2 C29  H30
CONECT      O25    1 C24
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  N23  O22  H21
CONECT      N23    3 C21 H231 H232
CONECT      O22    2 C21  H22
CONECT      O17    1 C16
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H31    1 N31
CONECT      H13    1 O13
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H61    1 C61
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H41    1 N41
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT      H36    1 N36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H28    1 C28
CONECT      H34    1 O34
CONECT      H30    1 O30
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H22    1 O22
END   
HET    95A             91
HETSYN     95A A NATURAL PROTEOSOME INHIBITOR FROM APIOSPORA MONTAGNEI
HETNAM     95A TMC-95A
FORMUL      95A    C33 H42 N6 O10

RESIDUE   961     55
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      C7     3 C3   O71  O72
CONECT      C8     3 C9   C17  H8
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  C14  C20  C21
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    3 C8   C12  C16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      C22    4 C9   C23  O22  H22
CONECT      C23    3 C22  N6   O23
CONECT      N6     3 C6   C23  HN6
CONECT      F1     1 C1
CONECT      O22    2 C22 HO22
CONECT      O23    1 C23
CONECT      O71    1 C7
CONECT      O72    2 C7  HO27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      HN6    1 N6
CONECT     HO22    1 O22
CONECT     HO27    1 O72
END   
HET    961             55
HETSYN     961 BMS961
HETNAM     961 3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-T
HETNAM   2 961 ETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
FORMUL      961    C23 H26 F1 N1 O4

RESIDUE   964     58
CONECT      O31    1 C29
CONECT      C1     4 C2  H11A  H12 H13A
CONECT      C2     3 C1   N4   O3
CONECT      N4     3 C2   C5   H4
CONECT      O3     1 C2
CONECT      C29    3 O31  O30  C24
CONECT      O30    2 C29  H30
CONECT      C24    3 C29  N25  C22
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  H26
CONECT      C27    3 C26  N28  H27
CONECT      N28    2 C27  C22
CONECT      C22    3 C24  N28  C21
CONECT      C21    3 C22  O23  N20
CONECT      O23    1 C21
CONECT      N20    3 C21  C17  H20
CONECT      C17    4 N20  C18  C16  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C13 H191 H192
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C13 H151 H152
CONECT      C13    4 C19  C15  C12  H13
CONECT      C12    3 C13  O14  N11
CONECT      O14    1 C12
CONECT      N11    3 C12  C10  H11
CONECT      C10    4 N11  C9  H101 H102
CONECT      C9     4 C10  S8   H91  H92
CONECT      S7     2 C6   S8
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 S7   C5   H61  H62
CONECT      S8     2 C9   S7
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H4     1 N4
CONECT      H30    1 O30
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H20    1 N20
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H13    1 C13
CONECT      H11    1 N11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    964             58
HETSYN     964 SP7343-SP7964
HETNAM     964 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYL
HETNAM   2 964 CARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC A
HETNAM   3 964 CID
FORMUL      964    C19 H27 N5 O5 S2

RESIDUE   965     74
CONECT      O37    2 C35  H37
CONECT      C35    3 O37  O36  C34
CONECT      O36    1 C35
CONECT      C34    4 C35  C32 H341 H342
CONECT      C32    3 C34  C31  C33
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  O27  C33
CONECT      O27    2 C28  C26
CONECT      C26    4 O27  C25 H261 H262
CONECT      C25    4 C26  C17 H251 H252
CONECT      C17    4 C25  N09 H171 H172
CONECT      N09    3 C17  C16  C08
CONECT      C16    4 N09  C18 H161 H162
CONECT      C18    3 C16  C23  C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  C39
CONECT      C19    3 C18  C20  CL4
CONECT      CL4    1 C19
CONECT      C39    4 C20  F41  F40  F42
CONECT      F41    1 C39
CONECT      F40    1 C39
CONECT      F42    1 C39
CONECT      C08    4 N09  C07 H081 H082
CONECT      C07    4 C08  C01  C10  H07
CONECT      C01    3 C07  C02  C06
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C10    4 C07  C15  C11  H10
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C10  C12 H111 H112
CONECT      C33    3 C32  C28  H33
CONECT      H37    1 O37
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H07    1 C07
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H33    1 C33
END   
HET    965             74
HETNAM     965 (3-{3-[[2-CHLORO-3-(TRIFLUOROMETHYL)BENZYL](2,2-DIPHENY
HETNAM   2 965 LETHYL)AMINO]PROPOXY}PHENYL)ACETIC ACID
FORMUL      965    C33 H33 Cl1 F3 N1 O3

RESIDUE   968     39
CONECT      O21    2 C20  H21
CONECT      C20    3 O21  O22  C18
CONECT      O22    1 C20
CONECT      C18    3 C20  O23  N17
CONECT      O23    1 C18
CONECT      N17    3 C18  C19  C13
CONECT      C19    3 N17  C24  C28
CONECT      C24    3 C19  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C19  C27  C33
CONECT      C33    3 C28  O34  O35
CONECT      O34    1 C33
CONECT      O35    2 C33  H35
CONECT      C13    3 N17  C12  C4
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C3   H10
CONECT      C3     3 C10  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   O36  C5
CONECT      O36    2 C6   H36
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C13  C3   C5
CONECT      H21    1 O21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
xxCONECT      H35    1 O35
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H36    1 O36
CONECT      H5     1 C5
END   
HET    968             39
HETSYN     968 COMPOUND 8B
HETNAM     968 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC AC
HETNAM   2 968 ID
FORMUL      968    C19 H13 N1 O6

RESIDUE   972     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      O5'    2 C5'  C10
CONECT      C10    4 O5'  C20 H10A H10B
CONECT      C20    4 C10  C30  C40  H20
CONECT      C30    4 C20 H30A H30B H30C
CONECT      C40    4 C20 H40A H40B H40C
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H20    1 C20
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT     H30C    1 C30
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     H40C    1 C40
END   
HET    972             44
HETSYN     972 CRA_10972
HETNAM     972 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-Y
HETNAM   2 972 L}-6-ISOBUTOXYBENZENOLATE
FORMUL      972    C18 H19 Cl1 N4 O2

RESIDUE   973     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O2
CONECT      C13    3 C12  C14  O3
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  O1   O2
CONECT      O1     1 C15
CONECT      O2     2 C12  C15
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  CL1
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      CL1    1 C19
CONECT      O3     2 C13  HO3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HO3    1 O3
END   
HET    973             38
HETNAM     973 (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLEN
HETNAM   2 973 E)FURAN-2(5H)-ONE
FORMUL      973    C21 H13 Cl1 O3

RESIDUE   974     68
CONECT      O1     2 C11  C6
CONECT      C11    3 O1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  O11
CONECT      O11    2 C16 HO11
CONECT      C17    3 C13  N11  N12
CONECT      N11    2 C17 HN11
CONECT      N12    3 C17 H121 H122
CONECT      C1     3 F1   C2   C6
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   N31
CONECT      C3     3 C2   F2   C4
CONECT      F2     1 C3
CONECT      C4     3 C3   N5   O2
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 O1   C1   N5
CONECT      N31    3 C2   C32  C36
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34  C37  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 N31  C35 H361 H362
CONECT      C37    3 C33  O31  O32
CONECT      O31    2 C37 HO31
CONECT      O32    1 C37
CONECT      O2     2 C4   C21
CONECT      C21    3 O2   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C25  N21  N22
CONECT      N21    3 C27  C30  C28
CONECT      C30    4 N21 H301 H302 H303
CONECT      N22    2 C27  C29
CONECT      C28    3 N21  C29  H28
CONECT      C29    3 N22  C28  H29
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HO11    1 O11
CONECT     HN11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      HN5    1 N5
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
xxCONECT     HO31    1 O31
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    974             68
HETSYN     974 ZK-806974
HETNAM     974 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,
HETNAM   2 974 5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4-
HETNAM   3 974 YL]PIPERIDINE-3-CARBOXYLIC ACID
FORMUL      974    C28 H27 F2 N6 O5 1+

RESIDUE   977     23
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   N9
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C10
CONECT      C5     3 C4   BR6  C7
CONECT      BR6    1 C5
CONECT      C7     3 C5   O8   N9
CONECT      O8     2 C7   HO8
CONECT      N9     2 C2   C7
CONECT      C10    3 C4   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO8    1 O8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    977             23
HETNAM     977 2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL
FORMUL      977    C10 H8 Br1 N3 O1

RESIDUE   979     55
CONECT      C1     3 N2   N6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   O8
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   N6   N11
CONECT      N6     2 C1   C5
CONECT      O8     2 C3   C9
CONECT      C9     3 O8   C10  C44
CONECT      C10    3 C4   C9   C33
CONECT      N11    3 C5   C12 HN11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  N16 H131 H132
CONECT      N16    3 C13  C2   C7
CONECT      C33    3 C10  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C44    3 C9   C45  C49
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C44  C48  H49
CONECT      C2     4 N16  C11  H21  H22
CONECT      C7     4 N16  C15  H2   H7
CONECT      C11    4 C2   N1  H111 H112
CONECT      C15    4 C7   N1   H3   H15
CONECT      N1     3 C11  C15  HN1
CONECT      H1     1 C1
CONECT     HN11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H3     1 C15
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H15    1 C15
END   
HET    979             55
HETSYN     979 FURANOPYRIDIMIDINE 1
HETNAM     979 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMI
HETNAM   2 979 DIN-4-AMINE
FORMUL      979    C24 H25 N5 O1

RESIDUE   982     24
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   N1   HC3
CONECT      N1     2 C3   C5
CONECT      C5     3 N1   C6   S10
CONECT      C6     3 C1   C5   C12
CONECT      S10    2 C5   C11
CONECT      C11    3 S10  C12  C13
CONECT      C12    3 C6   C11  O15
CONECT      C13    3 C11  O14  O21
CONECT      O14    1 C13
CONECT      O15    2 C12  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    3 C16  O20  O22
CONECT      O20    1 C17
CONECT      O21    2 C13  H21
CONECT      O22    2 C17  H22
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
xxCONECT      H21    1 O21
xxCONECT      H22    1 O22
END   
HET    982             24
HETNAM     982 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC AC
HETNAM   2 982 ID
FORMUL      982    C10 H7 N1 O5 S1

RESIDUE   984     63
CONECT      N1     3 C2   C5   C6
CONECT      C2     3 N1   N3   C16
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C35
CONECT      C5     3 N1   C4   C36
CONECT      C6     4 N1   C7  HC61 HC62
CONECT      C7     4 C6   C10 HC71 HC72
CONECT      C10    4 C7  H101 H102 H103
CONECT      C16    4 C2   C17  C21  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  C31
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C16  C20 H211 H212
CONECT      C31    4 N19 H311 H312 H313
CONECT      C35    3 C4   C37  C41
CONECT      C36    3 C5   C47  N51
CONECT      C37    3 C35  C38  H37
CONECT      C38    3 C37  C39 CL45
CONECT      C39    3 C38  C40 CL46
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C35  C40  H41
CONECT     CL45    1 C38
CONECT     CL46    1 C39
CONECT      C47    3 C36  C48  H47
CONECT      C48    3 C47  N49  H48
CONECT      N49    2 C48  C50
CONECT      C50    3 N49  N51  N54
CONECT      N51    2 C36  C50
CONECT      N54    3 C50  C55  H54
CONECT      C55    4 N54  C56  C57  H55
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C55  C56 H571 H572
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H54    1 N54
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
END   
HET    984             63
HETNAM     984 CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-PI
HETNAM   2 984 PERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL
HETNAM   3 984 }AMINE
FORMUL      984    C25 H30 Cl2 N6

RESIDUE   989     70
CONECT      O22    2 C21  H22
CONECT      C21    3 O22  O23  C18
CONECT      O23    1 C21
CONECT      C18    3 C21  O20  N17
CONECT      O20    1 C18
CONECT      N17    3 C18  C19  C10
CONECT      C19    3 N17  C28  C24
CONECT      C28    3 C19  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C19  C25  C33
CONECT      C33    3 C24  O34  O35
CONECT      O34    1 C33
CONECT      O35    2 C33  H35
CONECT      C10    3 N17  C9   C4
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C3   C36
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C10  C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C36    4 C7   C37 H361 H362
CONECT      C37    4 C36  N41  C40  H37
CONECT      N41    3 C37  C61  H41
CONECT      C61    3 N41  O66  C62
CONECT      O66    1 C61
CONECT      C62    4 C61 H621 H622 H623
CONECT      C40    3 C37  O43  N44
CONECT      O43    1 C40
CONECT      N44    3 C40  C45  H44
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    4 C45  C49 H461 H462
CONECT      C49    4 C46  C52 H491 H492
CONECT      C52    4 C49  C55 H521 H522
CONECT      C55    4 C52 H551 H552 H553
CONECT      H22    1 O22
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
xxCONECT      H35    1 O35
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H41    1 N41
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H44    1 N44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
END   
HET    989             70
HETSYN     989 COMPOUND 12, N-ACETYL-4-[(CARBOXYCARBONYL)(2-CARBOXYPHE
HETSYN   2 989 NYL)AMINO]-N-PENTYL-1-NAPTHYLALANIAMIDE
HETNAM     989 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALE
HETNAM   2 989 N-1-YL]-OXALYL-AMINO}-BENZOIC ACID
FORMUL      989    C29 H31 N3 O7

RESIDUE   991     46
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  C2B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    4 C2B  C5B  H1A  H1B
CONECT      C2B    4 O5'  C1B  C3B  H2A
CONECT      C3B    4 C2B  C4B  H3A  H3B
CONECT      C4B    4 C3B  C5B  H4A  H4B
CONECT      C5B    4 C1B  C4B  H5A  H5B
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H1A    1 C1B
CONECT      H1B    1 C1B
CONECT      H2A    1 C2B
CONECT      H3A    1 C3B
CONECT      H3B    1 C3B
CONECT      H4A    1 C4B
CONECT      H4B    1 C4B
CONECT      H5A    1 C5B
CONECT      H5B    1 C5B
END   
HET    991             46
HETSYN     991 CRA_10991
HETNAM     991 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6-(C
HETNAM   2 991 YCLOPENTYLOXY)BENZENOLATE
FORMUL      991    C20 H20 Cl1 N3 O2

RESIDUE   994     54
CONECT      C1     3 C2   C6   O22
CONECT      C2     3 C1   C3   O27
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O17
CONECT      N9     3 C4   C10  HN9
CONECT      C10    3 N9   N11  N15
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  C32
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  H14
CONECT      N15    2 C10  C14
CONECT      O17    2 C6   C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      O22    2 C1   C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      O27    2 C2   C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      C32    3 C12  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  N36  H35
CONECT      N36    2 C35  C37
CONECT      C37    3 C32  N36  N41
CONECT      N41    3 C37  C42 HN41
CONECT      C42    3 N41  C43  C47
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  H47
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H14    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     HN41    1 N41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
END   
HET    994             54
HETNAM     994 4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,
HETNAM   2 994 3,5-triazin-2-amine
FORMUL      994    C23 H22 N6 O3

RESIDUE   995     66
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   C6   N2   HY
CONECT      CZ     3 CX   S1   N1
CONECT      OX     1 CX
CONECT      S1     2 CZ   C2
CONECT      C2     3 S1   C3   H2
CONECT      C3     3 C2   N1   H3
CONECT      N1     2 CZ   C3
CONECT      C6     4 CY   C7   H61  H62
CONECT      C7     4 C6   C19  H71  H72
CONECT      N2     3 CY   C8   HN2
CONECT      C8     3 N2   C9   O3
CONECT      C9     4 C8   C10  N3   H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      N3     3 C9   C13  HN3
CONECT      C13    3 N3   C14  O2
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      O2     1 C13
CONECT      O3     1 C8
CONECT      C19    4 C7   N4  H191 H192
CONECT      N4     3 C19  C20  HN4
CONECT      C20    4 N4   N5   N6   H20
CONECT      N5     3 C20 HN51 HN52
CONECT      N6     3 C20 HN61 HN62
CONECT      HY     1 CY
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN4    1 N4
CONECT      H20    1 C20
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    995             66
HETNAM     995 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-C
HETNAM   2 995 ARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE
FORMUL      995    C20 H36 N6 O3 S1

RESIDUE   997     81
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   N5   C6   H43
CONECT      C3     3 C1   C7   C8
CONECT      C4     3 C1   C9   H35
CONECT      N5     3 C2   C10  HN5
CONECT      C6     4 C2   C11  HS1  HS2
CONECT      C7     4 C3   C11  HW1  HW2
CONECT      C8     3 C3   C12  H36
CONECT      C9     3 C4   C12  H34
CONECT      C10    3 N5   C13  O14
CONECT      C11    4 C6   C7   HV1  HV2
CONECT      C12    3 C8   C9   H33
CONECT      C13    4 C10  N15  C16  HPA
CONECT      O14    1 C10
CONECT      N15    3 C13  C17  C18
CONECT      C16    4 C13  C19  HP1  HP2
CONECT      C17    3 N15  C20  O21
CONECT      C18    4 N15  C19  HR1  HR2
CONECT      C19    4 C16  C18  OQ2  HQ1
CONECT      C20    4 C17  N22  C23  HTA
CONECT      O21    1 C17
CONECT      N22    3 C20  C24 HN22
CONECT      C23    4 C20  C25  C26  C27
CONECT      C24    3 N22  C28  O29
CONECT      C25    4 C23 HT11 HT12 HT13
CONECT      C26    4 C23 HT21 HT22 HT23
CONECT      C27    4 C23 HT31 HT32 HT33
CONECT      C28    4 C24  N30  C31  HAA
CONECT      O29    1 C24
CONECT      N30    3 C28  CNM  H30
CONECT      C31    4 C28  HB1  HB2  HB3
CONECT      CNM    4 N30  HM1  HM2  HM3
CONECT      OQ2    2 C19  C
CONECT      C      3 OQ2  C5   C22
CONECT      C5     3 C    C14  HD1
CONECT      C14    3 C5   C15  HE1
CONECT      C15    3 C14  C21  HZ
CONECT      C21    3 C15  C22  HE2
CONECT      C22    3 C    C21  HD2
CONECT      H43    1 C2
CONECT      H35    1 C4
CONECT      HN5    1 N5
CONECT      HS1    1 C6
CONECT      HS2    1 C6
CONECT      HW1    1 C7
CONECT      HW2    1 C7
CONECT      H36    1 C8
CONECT      H34    1 C9
CONECT      HV1    1 C11
CONECT      HV2    1 C11
CONECT      H33    1 C12
CONECT      HPA    1 C13
CONECT      HP1    1 C16
CONECT      HP2    1 C16
CONECT      HR1    1 C18
CONECT      HR2    1 C18
CONECT      HQ1    1 C19
CONECT      HTA    1 C20
CONECT     HN22    1 N22
CONECT     HT11    1 C25
CONECT     HT12    1 C25
CONECT     HT13    1 C25
CONECT     HT21    1 C26
CONECT     HT22    1 C26
CONECT     HT23    1 C26
CONECT     HT31    1 C27
CONECT     HT32    1 C27
CONECT     HT33    1 C27
CONECT      HAA    1 C28
CONECT      H30    1 N30
CONECT      HB1    1 C31
CONECT      HB2    1 C31
CONECT      HB3    1 C31
CONECT      HM1    1 CNM
CONECT      HM2    1 CNM
CONECT      HM3    1 CNM
CONECT      HD1    1 C5
CONECT      HE1    1 C14
CONECT      HZ     1 C15
CONECT      HE2    1 C21
CONECT      HD2    1 C22
END   
HET    997             81
HETSYN     997 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRA
HETSYN   2 997 HYDRONAPHTHALEN-1-YL)PROLINAMIDE
HETNAM     997 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRY
HETNAM   2 997 L]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETR
HETNAM   3 997 AHYDRO-NAPHTHALEN-1-YL)-AMIDE
FORMUL      997    C31 H42 N4 O4

RESIDUE   998     70
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   N5   C6   H43
CONECT      C3     3 C1   C7   C8
CONECT      C4     3 C1   C9   H35
CONECT      N5     3 C2   C10  H44
CONECT      C6     4 C2   C11  HS1  HS2
CONECT      C7     4 C3   C11  HW1  HW2
CONECT      C8     3 C3   C12  H36
CONECT      C9     3 C4   C12  H34
CONECT      C10    3 N5   C13  O14
CONECT      C11    4 C6   C7   HV1  HV2
CONECT      C12    3 C8   C9   H33
CONECT      C13    4 C10  N15  C16  HPA
CONECT      O14    1 C10
CONECT      N15    3 C13  C17  C18
CONECT      C16    4 C13  C19  HP1  HP2
CONECT      C17    3 N15  C20  O21
CONECT      C18    4 N15  C19  HR1  HR2
CONECT      C19    4 C16  C18  HQ1  HQ2
CONECT      C20    4 C17  N22  C23  HTA
CONECT      O21    1 C17
CONECT      N22    3 C20  C24  H53
CONECT      C23    4 C20  C25  C26  C27
CONECT      C24    3 N22  C28  O29
CONECT      C25    4 C23 HT11 HT12 HT13
CONECT      C26    4 C23 HT21 HT22 HT23
CONECT      C27    4 C23 HT31 HT32 HT33
CONECT      C28    4 C24  N30  C31  HAA
CONECT      O29    1 C24
CONECT      N30    3 C28  CNM  H67
CONECT      C31    4 C28  HB1  HB2  HB3
CONECT      CNM    4 N30  HM1  HM2  HM3
CONECT      H43    1 C2
CONECT      H35    1 C4
CONECT      H44    1 N5
CONECT      HS1    1 C6
CONECT      HS2    1 C6
CONECT      HW1    1 C7
CONECT      HW2    1 C7
CONECT      H36    1 C8
CONECT      H34    1 C9
CONECT      HV1    1 C11
CONECT      HV2    1 C11
CONECT      H33    1 C12
CONECT      HPA    1 C13
CONECT      HP1    1 C16
CONECT      HP2    1 C16
CONECT      HR1    1 C18
CONECT      HR2    1 C18
CONECT      HQ1    1 C19
CONECT      HQ2    1 C19
CONECT      HTA    1 C20
CONECT      H53    1 N22
CONECT     HT11    1 C25
CONECT     HT12    1 C25
CONECT     HT13    1 C25
CONECT     HT21    1 C26
CONECT     HT22    1 C26
CONECT     HT23    1 C26
CONECT     HT31    1 C27
CONECT     HT32    1 C27
CONECT     HT33    1 C27
CONECT      HAA    1 C28
CONECT      H67    1 N30
CONECT      HB1    1 C31
CONECT      HB2    1 C31
CONECT      HB3    1 C31
CONECT      HM1    1 CNM
CONECT      HM2    1 CNM
CONECT      HM3    1 CNM
END   
HET    998             70
HETSYN     998 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRY
HETSYN   2 998 L]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAP
HETSYN   3 998 HTHALEN-1-YL)-AMIDE
HETNAM     998 N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHT
HETNAM   2 998 HALEN-1-YL)PROLINAMIDE
FORMUL      998    C25 H38 N4 O3

RESIDUE   9AC     25
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C14  H4
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     3 C12  C13  C15
CONECT      N10    2 C11  C14
CONECT      C11    3 C5   N10  C12
CONECT      C12    3 C8   C9   C11
CONECT      C13    3 C1   C9   C14
CONECT      C14    3 C4   N10  C13
CONECT      C15    3 C9   O16  H9
CONECT      O16    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C15
END   
HET    9AC             25
HETSYN     9AC 9-ACRIDINOYL
HETNAM     9AC 9-ACRIDINECARBONYL
FORMUL      9AC    C14 H9 N1 O1

RESIDUE   9AD     43
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C11  C13  N9
CONECT      N10    2 C12  C14
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      N9     3 C9   H9A  H9B
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2  HD1
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 ND2  CD2 HD31 HD32
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9A    1 N9
CONECT      H9B    1 N9
CONECT      HD1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    9AD             43
HETNAM     9AD 9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMID
HETNAM   2 9AD E
FORMUL      9AD    C18 H20 N4 O1

RESIDUE   9AM     38
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   N9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      N9     3 C9  HN91 HN92
CONECT      O10    1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
END   
HET    9AM             38
HETNAM     9AM 9-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
FORMUL      9AM    C11 H18 N2 O7

RESIDUE   9AP     26
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C5   C6   H3
CONECT      C4     3 C2   C6   C7
CONECT      C5     3 C1   C3   H5
CONECT      C6     3 C3   C4   C11
CONECT      C7     3 C4   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      N1     3 C7  HN11 HN12
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C6   C9   C14
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C11  C13  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    9AP             26
HETNAM     9AP 9-AMINOPHENANTHRENE
FORMUL      9AP    C14 H11 N1

RESIDUE   9AR     37
CONECT      C1     3 C2   C6   C16
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C5   C8   C11
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C6   C9   N1
CONECT      C11    3 C7   C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14  O6
CONECT      C14    3 C8   C13  O1
CONECT      C15    4 O2   O3  H151 H152
CONECT      C16    3 C1   O4   O5
CONECT      C17    4 O1  H171 H172 H173
CONECT      O1     2 C14  C17
CONECT      O2     2 C3   C15
CONECT      O3     2 C4   C15
CONECT      O4     1 C16
CONECT      O5     2 C16  H51
CONECT      O6     2 C13  H61
CONECT      O7     1 N1
CONECT      O8     1 N1
CONECT      N1     3 C10  O7   O8
CONECT      H21    1 C2
CONECT      H91    1 C9
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H51    1 O5
CONECT      H61    1 O6
END   
HET    9AR             37
HETSYN     9AR 9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOX
HETSYN   2 9AR OLE-5-CARBOXYLIC ACID
HETNAM     9AR 9-HYDROXY ARISTOLOCHIC ACID
FORMUL      9AR    C17 H11 N1 O8

RESIDUE   9CA     22
CONECT      C9A    3 C1   C4A  N9
CONECT      C1     3 C9A  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C9A  C4   C4B
CONECT      C4B    3 C4A  C5   C8A
CONECT      C5     3 C4B  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C4B  C8   N9
CONECT      N9     3 C9A  C8A  HN9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
END   
HET    9CA             22
HETNAM     9CA 9H-CARBAZOLE
FORMUL      9CA    C12 H9 N1

RESIDUE   9DA     16
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   C9   HC8
CONECT      C9     3 C4   C8   HC9
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
END   
HET    9DA             16
HETNAM     9DA 9-DEAZAADENINE
FORMUL      9DA    C6 H6 N4

RESIDUE   9DG     17
CONECT      C9     3 C8   C4   H9
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    9DG             17
HETNAM     9DG 9-DEAZAGUANINE
FORMUL      9DG    C6 H6 N4 O1

RESIDUE   9DI     32
CONECT      C9     3 C4   C8   C1'
CONECT      C4     3 C9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 C9   N7   H8
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C9   O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    9DI             32
HETNAM     9DI 9-DEAZAINOSINE
FORMUL      9DI    C11 H13 N3 O5

RESIDUE   9HP     33
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   N5   HC4
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   HC6
CONECT      C10    3 C1   C11  C16
CONECT      C11    3 C10  C12  N19
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C2   C12  H13
CONECT      C16    3 C10  C17  H16
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C11  C18
CONECT      C22    3 C23  C27  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C17  C23  C25
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  O32
CONECT      O32    2 C27  H32
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H32    1 O32
END   
HET    9HP             33
HETNAM     9HP 9-(4-HYDROXYPHENYL)-2,7-PHENANTHROLINE
FORMUL      9HP    C18 H12 N2 O1

RESIDUE   9HX     15
CONECT      C9     3 C8   C4   H9
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    9HX             15
HETNAM     9HX 9-DEAZAHYPOXANTHINE
FORMUL      9HX    C6 H5 N3 O1

RESIDUE   9IN     94
CONECT      C4     3 O1   C1   H4
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   O1   H3
CONECT      O1     2 C4   C3
CONECT      C1     3 C4   C2   C5
CONECT      C5     3 C1   O2   N2
CONECT      O2     1 C5
CONECT      N2     3 C5   C6   HN2
CONECT      C6     4 N2   C8   C7   H6
CONECT      C8     4 C6   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C7     3 C6   O3   N3
CONECT      O3     1 C7
CONECT      N3     3 C7   C11  HN3
CONECT      C11    4 N3   C12  C15  H11
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    3 C11  O4   N4
CONECT      O4     1 C15
CONECT      N4     3 C15  C16  HN4
CONECT      C16    4 N4   C17  C21  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C16  O5   N5
CONECT      O5     1 C21
CONECT      N5     3 C21  C22  HN5
CONECT      C22    4 N5   C23  C28  H22
CONECT      C23    3 C22  C24  H23
CONECT      C28    4 C22  C29 H281 H282
CONECT      C29    4 C28  C30  C32  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  N6  H311 H312
CONECT      N6     3 C31  C32  HN6
CONECT      C32    3 C29  N6   O8
CONECT      O8     1 C32
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  O6   O7
CONECT      O6     1 C25
CONECT      O7     2 C25  C26
CONECT      C26    4 O7   C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN3    1 N3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN5    1 N5
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HN6    1 N6
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    9IN             94
HETSYN     9IN (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-
HETSYN   2 9IN 3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-
HETSYN   3 9IN 5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC A
HETSYN   4 9IN CID ETHYL ESTER
HETNAM     9IN N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-O
HETNAM   2 9IN XO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-L
HETNAM   3 9IN EUCINAMIDE
FORMUL      9IN    C32 H49 N5 O8

RESIDUE   9IP     41
CONECT      C1     4 O2  H11A H12A  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C7   C10  C23
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C23
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  N22
CONECT      N22    3 C21 H221 H222
CONECT      C23    3 C9   C13  H23
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 C23
END   
HET    9IP             41
HETNAM     9IP N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAM
HETNAM   2 9IP INE
FORMUL      9IP    C18 H18 N4 O1

RESIDUE   9MG     19
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   C3   C12
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C12
CONECT      C6     3 C5   O7   N8
CONECT      O7     2 C6   HO7
CONECT      N8     2 C6   C9
CONECT      C9     3 N8   N10  N11
CONECT      N10    3 C9  H101 H102
CONECT      N11    2 C9   C12
CONECT      C12    3 N2   C5   N11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      HO7    1 O7
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    9MG             19
HETNAM     9MG 9-METHYLGUANINE
FORMUL      9MG    C6 H7 N5 O1

RESIDUE   9MR     44
CONECT      O2B    2 C2B HO2B
CONECT      C2B    4 O2B  C3B  C1B  H2B
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C4B HO4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O6B    2 C6B HO6B
CONECT      O5B    2 C5B  C1B
CONECT      C1B    4 C2B  O5B  O3A  H1B
CONECT      O3A    2 C1B  C3A
CONECT      C3A    4 O3A  C4A  C2A  H3A
CONECT      C4A    4 C3A  O4A  C5M  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C5M    4 C4A  N5A H5M1 H5M2
CONECT      N5A    3 C5M  C1A HN5A
CONECT      C1A    4 N5A  C2A H1A1 H1A2
CONECT      C2A    4 C3A  C1A  C6A  H2A
CONECT      C6A    4 C2A  O6A H6A1 H6A2
CONECT      O6A    2 C6A HO6A
CONECT     HO2B    1 O2B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4B    1 C4B
CONECT     HO4B    1 O4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO6B    1 O6B
CONECT      H1B    1 C1B
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     HN5A    1 N5A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT      H2A    1 C2A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO6A    1 O6A
END   
HET    9MR             44
HETSYN     9MR CELLOBIOSE-LIKE ISOFAGOMINE
HETNAM     9MR (3R,4R,5R)-3-HYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-4-YL BE
HETNAM   2 9MR TA-D-GLUCOPYRANOSIDE
FORMUL      9MR    C12 H23 N1 O8

RESIDUE   9OH     54
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  O21  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    4 C11  C13  O22 H121
CONECT      C13    4 C12  C14  O22 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    1 C1
CONECT      O20    2 C1  H201
CONECT      O21    2 C9  H211
CONECT      O22    2 C12  C13
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 O20
CONECT     H211    1 O21
END   
HET    9OH             54
HETNAM     9OH (TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID
FORMUL      9OH    C18 H32 O4

RESIDUE   9PP     33
CONECT      N9     3 C8   C4   C10
CONECT      C8     3 N9   N7   H81
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12  O13 H111
CONECT      C12    4 C11 H121 H122 H123
CONECT      O13    2 C11  C14
CONECT      P      4 C14  O2P  O3P  O1P
CONECT      C14    4 O13  P   H141 H142
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      O1P    1 P
CONECT      H81    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    9PP             33
HETNAM     9PP 2,6-DIAMINO-(S)-9-[2-(PHOSPHONOMETHOXY)PROPYL]PURINE
FORMUL      9PP    C9 H13 N6 O4 P1 2-

RESIDUE   9TA     24
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C14  H4
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     3 O9   C12  C13
CONECT      O9     1 C9
CONECT      C10    3 O10  C11  C14
CONECT      O10    1 C10
CONECT      C11    3 C5   C10  C12
CONECT      C12    3 C8   C9   C11
CONECT      C13    3 C1   C9   C14
CONECT      C14    3 C4   C10  C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    9TA             24
HETNAM     9TA 1,4-BIS-[2-(2-HYDROXY-ETHYLAMINO)-ETHYLAMINO]-ANTHRAQUI
HETNAM   2 9TA NONE
FORMUL      9TA    C14 H8 O2

RESIDUE    A      37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    A               37
HETNAM     A   ADENOSINE-5'-MONOPHOSPHATE
FORMUL      A      C10 H14 N5 O7 P1

RESIDUE   A12     44
CONECT      PB     4 O1B  O2B  O3B  C3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   HXT
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      C3A    4 PB   PA  H3A1 H3A2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT      HXT    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    A12             44
HETSYN     A12 ALPHA,BETA-METHYLENEADENOSINE-5'-DIPHOSPHATE
HETNAM     A12 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
FORMUL      A12    C11 H17 N5 O9 P2

RESIDUE   A15     44
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C2   C6   C10
CONECT      C12    4 C10  C13  C19  O1
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  CL1
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C12  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  CL2
CONECT      C22    3 C21  C23  O4
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O1     2 C1   C12
CONECT      O2     1 C1
CONECT      O3     2 C16  HO3
CONECT      O4     2 C22  HO4
CONECT      CL1    1 C15
CONECT      CL2    1 C21
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    A15             44
HETSYN     A15 A156
HETNAM     A15 3'-3"-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN-1-ONE
FORMUL      A15    C24 H14 Cl2 O4

RESIDUE   A19     30
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  H11
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16 BR18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C19
CONECT     BR18    1 C15
CONECT      C19    3 C17  O20  O21
CONECT      O20    2 C19  H20
CONECT      O21    1 C19
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
xxCONECT      H20    1 O20
END   
HET    A19             30
HETNAM     A19 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
FORMUL      A19    C13 H9 Br1 Cl1 N1 O4 S1

RESIDUE   A1A     83
CONECT      C23    3 C24  C28  C22
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C33    3 C34  C38  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C32    4 C33  N24 H321 H322
CONECT      C7     4 O8  H7C1 H7C2 H7C3
CONECT      C4     4 C1   N24 H4C1 H4C2
CONECT      O3     1 C30
CONECT      N1     3 C30  C41  H1
CONECT      C22    4 C23  C1  H221 H222
CONECT      O6     2 C1   H6
CONECT      O8     2 C7   C30
CONECT      C10    3 O11  N12  C1
CONECT      O11    1 C10
CONECT      N12    3 C10  C51  H12
CONECT      C51    4 N12  C52  C59  H51
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C59    4 C51  O60  C58  H59
CONECT      O60    2 C59  H60
CONECT      C30    3 O3   N1   O8
CONECT      C56    3 C57  C55  H56
CONECT      C58    4 C57  C59 H581 H582
CONECT      C41    4 N1   C42  C45  H41
CONECT      C42    4 C41  C43  C44  H42
CONECT      C43    4 C42 H431 H432 H433
CONECT      C1     4 C4   C22  O6   C10
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    3 C41  O46  N47
CONECT      N24    3 C32  C4   N47
CONECT      O46    1 C45
CONECT      N47    3 C45  N24  H47
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H1     1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 O6
CONECT      H12    1 N12
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H59    1 C59
CONECT      H60    1 O60
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H47    1 N47
END   
HET    A1A             83
HETNAM     A1A 6-AMINO HEXANOIC ACID
FORMUL      A1A    C33 H40 N4 O6

RESIDUE   A1E     81
CONECT      C1     4 C2   C6   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   N12  H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   N10
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C5   C9   H10
CONECT      O11    1 C9
CONECT      N12    3 C3   C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  H23
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  N27  C33
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  C34
CONECT      C29    3 C24  C28  C37
CONECT      C30    3 C25  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C26  C32  H33
CONECT      C34    4 C28  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C29  C36 H371 H372
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 N23
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
END   
HET    A1E             81
HETSYN     A1E (R)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 
HETSYN   2 A1E ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODEC
HETSYN   3 A1E ANE; (R)-TACRINE(10)-HUPYRIDONE
HETNAM     A1E (5R)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]
HETNAM   2 A1E AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE
FORMUL      A1E    C32 H44 N4 O1

RESIDUE   A1P     35
CONECT      P      4 O1P  O2P  O5'  HP1
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  HA
xxCONECT      H2P    1 O2P
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      HP1    1 P
END   
HET    A1P             35
HETNAM     A1P 9-{2-DEOXY-5-O-[HYDROXY(OXIDO)PHOSPHINO]-BETA-L-ERYTHRO
HETNAM   2 A1P -PENTOFURANOSYL}-9H-PURIN-2-AMINE
FORMUL      A1P    C10 H14 N5 O5 P1

RESIDUE   A1R     59
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O5N
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O5N    2 PB   C5N
CONECT      C5N    4 O5N  C4N H5N1 H5N2
CONECT      N4N    3 C1N  C4N HN4N
CONECT      C1N    4 N4N  C2N H1N1 H1N2
CONECT      O2N    2 C2N HO2N
CONECT      C2N    4 C1N  O2N  C3N  H2N
CONECT      O3N    2 C3N HO3N
CONECT      C3N    4 C2N  O3N  C4N  H3N
CONECT      C4N    4 C5N  N4N  C3N  H4N
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
CONECT     H5N1    1 C5N
CONECT     H5N2    1 C5N
CONECT     HN4N    1 N4N
CONECT     H1N1    1 C1N
CONECT     H1N2    1 C1N
CONECT     HO2N    1 O2N
CONECT      H2N    1 C2N
CONECT     HO3N    1 O3N
CONECT      H3N    1 C3N
CONECT      H4N    1 C4N
END   
HET    A1R             59
HETNAM     A1R 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-
HETNAM   2 A1R YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]
HETNAM   3 A1R ADENOSINE
FORMUL      A1R    C15 H24 N6 O12 P2

RESIDUE   A1T     97
CONECT      O25    1 C23
CONECT      C23    3 O25  C26  N22
CONECT      C26    3 C23  C30  N29
CONECT      C30    3 C26  C34  H30
CONECT      C34    3 C30  C36  H34
CONECT      C36    3 C34  C38  C33
CONECT      C38    4 C36  C40 H381 H382
CONECT      C40    4 C38  C43 H401 H402
CONECT      C43    4 C40  C46 H431 H432
CONECT      C46    4 C43  C48 H461 H462
CONECT      C48    4 C46 H481 H482 H483
CONECT      C33    3 C36  N29  H33
CONECT      N29    2 C26  C33
CONECT      N22    3 C23  C24  C21
CONECT      C24    4 N22  C28  C27  H24
CONECT      C28    4 C24  C32 H281 H282
CONECT      C32    4 C28  N35 H321 H322
CONECT      N35    3 C32  C37  C31
CONECT      C37    4 N35  C39 H371 H372
CONECT      C39    3 C37  C42  N41
CONECT      C42    3 C39  C45  H42
CONECT      C45    3 C42  C47  H45
CONECT      C47    3 C45  C44  H47
CONECT      C44    3 C47  N41  H44
CONECT      N41    2 C39  C44
CONECT      C31    4 N35  C27 H311 H312
CONECT      C27    4 C24  C31 H271 H272
CONECT      C21    4 N22  C20 H211 H212
CONECT      C20    3 C21  C18  C19
CONECT      C18    3 C20  C16  H18
CONECT      C16    3 C18  C15  H16
CONECT      C19    3 C20  C17  H19
CONECT      C17    3 C19  C15  H17
CONECT      C15    3 C16  C17  C14
CONECT      C14    3 C15  C11  C12
CONECT      C11    3 C14  C7   H11
CONECT      C7     3 C11  C4   H7
CONECT      C12    3 C14  C8   H12
CONECT      C8     3 C12  C4   H8
CONECT      C4     3 C7   C8   C2
CONECT      C2     3 C4   O1   N3
CONECT      O1     1 C2
CONECT      N3     3 C2   C6   C5
CONECT      C6     4 N3   C10  H61  H62
CONECT      C10    4 C6   C13 H101 H102
CONECT      C13    4 C10  C9  H131 H132
CONECT      C9     4 C13  C5   H91  H92
CONECT      C5     4 N3   C9   H51  H52
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H33    1 C33
CONECT      H24    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H42    1 C42
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H44    1 C44
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    A1T             97
HETNAM     A1T 5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]M
HETNAM   2 A1T ETHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE
HETNAM   3 A1T -2-CARBOXAMIDE
FORMUL      A1T    C41 H49 N5 O2

RESIDUE   A23     39
CONECT      PC     4 O1C  O2C  O3'  O2'
CONECT      O1C    1 PC
CONECT      O2C    2 PC  HOC2
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 PC   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 PC   C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOC2    1 O2C
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    A23             39
HETNAM     A23 ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
FORMUL      A23    C10 H13 N5 O9 P2

RESIDUE   A24     59
CONECT      C1     4 O1   C2   O5   H11
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   O4   C5   H41
CONECT      O4     2 C4  HO41
CONECT      C5     4 C4   O5   C6   H51
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO1
CONECT      C1'    3 O1   C2'  C6'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4'  N1'
CONECT      C4'    3 C3'  C5' H4'1
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      N1'    3 C3'  O1'  O2'
CONECT      O1'    1 N1'
CONECT      O2'    1 N1'
CONECT      C7'    3 C5'  O3'  N2'
CONECT      O3'    1 C7'
CONECT      N2'    3 C7'  C8' HN21
CONECT      O1B    2 C2B  C6B
CONECT      C2B    4 O1B  C3B H2A1 H2'2
CONECT      C3B    4 C2B  N4' H3'1 H3'2
CONECT      N4'    3 C3B  C5B  C7B
CONECT      C5B    4 N4'  C6B H5'1 H5'2
CONECT      C6B    4 O1B  C5B H6A1 H6'2
CONECT      C7B    4 N4'  C8' H7'1 H7'2
CONECT      C8'    4 N2'  C7B H8'1 H8'2
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT     HO41    1 O4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O6
CONECT     H2'1    1 C2'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT     HN21    1 N2'
CONECT     H2A1    1 C2B
CONECT     H2'2    1 C2B
CONECT     H3'1    1 C3B
CONECT     H3'2    1 C3B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT     H6A1    1 C6B
CONECT     H6'2    1 C6B
CONECT     H7'1    1 C7B
CONECT     H7'2    1 C7B
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
END   
HET    A24             59
HETSYN     A24 BMSC-0011
HETNAM     A24 (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)
HETNAM   2 A24 -GALACTOPYRANOSIDE
FORMUL      A24    C19 H27 N3 O10

RESIDUE   A26     30
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   N15
CONECT      C11    4 C3   F12  F13  F14
CONECT      F12    1 C11
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      N15    3 C6   C16 HN11
CONECT      C16    3 N15  C17  O25
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    2 C17  N26
CONECT      C19    4 C17  O20  C21  H19
CONECT      O20    2 C19 HO20
CONECT      C21    4 C19 H211 H212 H213
CONECT      O25    1 C16
CONECT      N26    1 C18
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT     HN11    1 N15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     HO20    1 O20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    A26             30
HETSYN     A26 ANTIPROLIFERATIVE AGENT A771726
HETNAM     A26 2-CYANO-3-HYDROXY-N-(4-TRIFLUOROMETHYL-PHENYL)-BUTYRAMI
HETNAM   2 A26 DE
FORMUL      A26    C12 H11 F3 N2 O2

RESIDUE   A2E     81
CONECT      O11    1 C9
CONECT      C9     3 O11  C8   N10
CONECT      C8     3 C9   C7   H8
CONECT      N10    3 C9   C5   H10
CONECT      C5     3 N10  C6   C4
CONECT      C6     4 C5   C1   H61  H62
CONECT      C4     3 C5   C7   C3
CONECT      C7     3 C8   C4   H7
CONECT      C3     4 C4   C2   N12  H3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C6   C2   H11 H12A
CONECT      N12    3 C3   C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  H23
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  C30  C26
CONECT      C30    4 C25  C31 H301 H302
CONECT      C26    3 C25  C33  N27
CONECT      C33    4 C26  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C30  C32 H311 H312
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C34  C29
CONECT      C34    3 C28  C35  H34
CONECT      C29    3 C24  C28  C37
CONECT      C37    3 C29  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C34  C36  H35
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 N23
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
END   
HET    A2E             81
HETSYN     A2E (S)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 
HETSYN   2 A2E ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODEC
HETSYN   3 A2E ANE; (S)-TACRINE(10)-HUPYRIDONE
HETNAM     A2E (5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]
HETNAM   2 A2E AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE
FORMUL      A2E    C32 H44 N4 O1

RESIDUE   A2G     30
CONECT      C1     4 C2   O    O1   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O    H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 C7   H81  H82  H83
CONECT      O      2 C1   C5
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      N2     3 C2   C7   HN2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HN2    1 N2
END   
HET    A2G             30
HETNAM     A2G N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE
FORMUL      A2G    C8 H15 N1 O6

RESIDUE   A2L     47
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C1'  C3'  H2'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP3  OP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  CA'
CONECT      CA'    4 O3'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H61  H62
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H3'    1 C3'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
END   
HET    A2L             47
HETNAM     A2L 3'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
FORMUL      A2L    C13 H20 N5 O8 P1

RESIDUE   A2M     40
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CM'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      CM'    4 O2' HM'1 HM'2 HM'3
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    A2M             40
HETNAM     A2M 2'-O-METHYL-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      A2M    C11 H16 N5 O7 P1

RESIDUE   A2P     42
CONECT      P1     4 O1P  O2P  O3P  O2'
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      P2     4 O4P  O5P  O6P  O5'
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      O5'    2 P2   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 P1   C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    A2P             42
HETNAM     A2P ADENOSINE-2'-5'-DIPHOSPHATE
FORMUL      A2P    C10 H15 N5 O10 P2

RESIDUE   A2T     88
CONECT      O22    1 C20
CONECT      C20    3 O22  C23  N19
CONECT      C23    3 C20  C27  C26
CONECT      C27    3 C23  C31  H27
CONECT      C31    3 C27  C33  H31
CONECT      C33    3 C31  C35  C30
CONECT      C35    4 C33  C37 H351 H352
CONECT      C37    4 C35  C39 H371 H372
CONECT      C39    4 C37  C42 H391 H392
CONECT      C42    4 C39  C43 H421 H422
CONECT      C43    4 C42 H431 H432 H433
CONECT      C30    3 C33  C26  H30
CONECT      C26    3 C23  C30  H26
CONECT      N19    3 C20  C21  C18
CONECT      C21    4 N19  C25  C24  H21
CONECT      C25    4 C21  C29 H251 H252
CONECT      C29    4 C25  N32 H291 H292
CONECT      N32    3 C29  C34  C28
CONECT      C34    4 N32  C36 H341 H342
CONECT      C36    4 C34  C38 H361 H362
CONECT      C38    4 C36  C41  C40  H38
CONECT      C41    4 C38 H411 H412 H413
CONECT      C40    4 C38 H401 H402 H403
CONECT      C28    4 N32  C24 H281 H282
CONECT      C24    4 C21  C28 H241 H242
CONECT      C18    4 N19  C17 H181 H182
CONECT      C17    3 C18  C15  C16
CONECT      C15    3 C17  C13  H15
CONECT      C13    3 C15  C12  H13
CONECT      C16    3 C17  C14  H16
CONECT      C14    3 C16  C12  H14
CONECT      C12    3 C13  C14  N44
CONECT      N44    3 C12  C45  C4
CONECT      C45    4 N44 H451 H452 H453
CONECT      C4     3 N44  C2   C8
CONECT      C2     3 C4   C3   H2
CONECT      C8     3 C4   C9   H8
CONECT      C9     3 C8   N6   H9
CONECT      N6     2 C9   C3
CONECT      C3     3 C2   N6   H3
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H3     1 C3
END   
HET    A2T             88
HETNAM     A2T N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDI
HETNAM   2 A2T N-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE
FORMUL      A2T    C35 H48 N4 O1

RESIDUE   A32     62
CONECT      C1     4 O1   C2   O5   H11
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   O4   C5   H41
CONECT      O4     2 C4  HO41
CONECT      C5     4 C4   O5   C6   H51
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO1
CONECT      C1'    3 O1   C2'  C6'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4'  N1'
CONECT      C4'    3 C3'  C5' H4'1
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      N1'    3 C3'  O1'  O2'
CONECT      O1'    1 N1'
CONECT      O2'    1 N1'
CONECT      C7'    3 C5'  O3'  N2'
CONECT      O3'    1 C7'
CONECT      N2'    3 C7'  C9' HN21
CONECT      O1B    2 C2B  C6B
CONECT      C2B    4 O1B  C3B H2A1 H2'2
CONECT      C3B    4 C2B  N4' H3'1 H3'2
CONECT      N4'    3 C3B  C5B  C7B
CONECT      C5B    4 N4'  C6B H5'1 H5'2
CONECT      C6B    4 O1B  C5B H6A1 H6'2
CONECT      C7B    4 N4'  C8' H7'1 H7'2
CONECT      C8'    4 C7B  C9' H8'1 H8'2
CONECT      C9'    4 N2'  C8' H9'1 H9'2
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT     HO41    1 O4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O6
CONECT     H2'1    1 C2'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT     HN21    1 N2'
CONECT     H2A1    1 C2B
CONECT     H2'2    1 C2B
CONECT     H3'1    1 C3B
CONECT     H3'2    1 C3B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT     H6A1    1 C6B
CONECT     H6'2    1 C6B
CONECT     H7'1    1 C7B
CONECT     H7'2    1 C7B
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
END   
HET    A32             62
HETSYN     A32 BMSC-0010
HETNAM     A32 (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL
HETNAM   2 A32 )-GALACTOPYRANOSIDE
FORMUL      A32    C20 H29 N3 O10

RESIDUE   A34     39
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      C11    4 N6  H111 H112 H113
CONECT      N6     3 C6   C11  H6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  HA
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      H2     1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
END   
HET    A34             39
HETNAM     A34 N6-METHYL DEOXYADENOSINE 5'-MONOPHOSPHATE
FORMUL      A34    C11 H16 N5 O6 P1

RESIDUE   A35     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 N9   N7   H8
CONECT      N2     3 C2   CH2  H2
CONECT      N3     2 C2   C4
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6  H6N1 H6N2
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HA
CONECT      O3P    2 P    H3P
CONECT      CH2    4 N2  HH21 HH22 HH23
CONECT      H8     1 C8
CONECT      H2     1 N2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
xxCONECT      H3P    1 O3P
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
END   
HET    A35             41
HETNAM     A35 2-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
FORMUL      A35    C11 H17 N6 O6 P1

RESIDUE   A37     29
CONECT      C      3 C2   C6   H
CONECT      C2     3 C    C3   H2
CONECT      C3     3 C2   C4   CL2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S
CONECT      C6     3 C    C5   CL3
CONECT      S      4 C5   O    O9   N
CONECT      O      1 S
CONECT      O9     1 S
CONECT      N      3 S    C11  HN
CONECT      C11    3 N    N12  O20
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  CL1  C17
CONECT      CL1    1 C15
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  O20
CONECT      O20    2 C11  C19
CONECT      CL2    1 C3
CONECT      CL3    1 C6
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN     1 N
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    A37             29
HETNAM     A37 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESUL
HETNAM   2 A37 FONAMIDE
FORMUL      A37    C13 H7 Cl3 N2 O3 S1

RESIDUE   A38     37
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   O
CONECT      N7     3 C8   C5   H7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O      1 C8
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H7     1 N7
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
END   
HET    A38             37
HETNAM     A38 8-OXY DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      A38    C10 H14 N5 O7 P1

RESIDUE   A39     40
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CH3
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CH3    4 O2' HH31 HH32 HH33
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
END   
HET    A39             40
HETNAM     A39 2'-O-METHYL-ADENOSINE 5'-MONOPHOSPHATE
FORMUL      A39    C11 H16 N5 O7 P1

RESIDUE   A3A     36
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N9A    3 C8A  C4A  C1'
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      N7A    2 C8A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      P      4 OP1  OP2  O6'  O1
CONECT      OP1    1 P
CONECT      OP2    2 P    H2P
CONECT      O6'    2 P    C5'
CONECT      C5'    4 O6'  C4'  H5' H5''
CONECT      C4'    4 C5'  O5'  C3'  H4'
CONECT      O5'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 N9A  O5'  C2'  H1'
CONECT      O1     2 P    HO1
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
xxCONECT      H2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
xxCONECT      HO1    1 O1
END   
HET    A3A             36
HETNAM     A3A 2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE
FORMUL      A3A    C10 H14 N5 O6 P1

RESIDUE   A3B     14
CONECT      CAA    3 CAE HAA1 HAA2
CONECT      CAE    3 CAA  CAG  HAE
CONECT      CAG    4 CAE  CAF  NAB  HAG
CONECT      CAF    3 CAG  OAD  OAC
CONECT      OAD    1 CAF
CONECT      OAC    1 CAF
CONECT      NAB    4 CAG HAB1 HAB2 HAB3
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT     HAB3    1 NAB
END   
HET    A3B             14
HETSYN     A3B 2-AMMONIOBUT-3-ENOATE, 2-AMINO-3-BUTENOATE
HETNAM     A3B D-VINYLGLYCINE
FORMUL      A3B    C4 H7 N1 O2

RESIDUE   A3D     72
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  C8N
CONECT      O7N    1 C7N
CONECT      C8N    4 C7N H81N H82N H83N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H81N    1 C8N
CONECT     H82N    1 C8N
CONECT     H83N    1 C8N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    A3D             72
HETNAM     A3D 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE
FORMUL      A3D    C22 H28 N6 O14 P2

RESIDUE   A3M     30
CONECT      C1     4 C2   C5  HC11 HC12
CONECT      C2     4 C1   N3  HC21 HC22
CONECT      N3     3 C2   C4   C14
CONECT      C4     4 N3   C5  HC41 HC42
CONECT      C5     4 C1   C4  HC51 HC52
CONECT      C14    3 N3   C15  O18
CONECT      C15    4 C14  C16  N19  H15
CONECT      C16    4 C15  C17  C26  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      O18    1 C14
CONECT      N19    3 C15 H191 H192
CONECT      C26    4 C16 H261 H262 H263
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    A3M             30
HETNAM     A3M 2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-BUTAN-1-ONE
FORMUL      A3M    C9 H18 N2 O1

RESIDUE   A3P     42
CONECT      P1     4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      P2     4 O4P  O5P  O6P  O5'
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      O5'    2 P2   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P1   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    A3P             42
HETNAM     A3P ADENOSINE-3'-5'-DIPHOSPHATE
FORMUL      A3P    C10 H15 N5 O10 P2

RESIDUE   A3S     44
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  N8   H3'
CONECT      N8     3 C3'  C    HN8
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
CONECT      C      3 N8   CA   O
CONECT      O      1 C
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      HN8    1 N8
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
END   
HET    A3S             44
HETSYN     A3S N'-L-SERYL-3'-AMINO-(3'-DEOXY)-ADENOSINE
HETNAM     A3S SERINE-3'-AMINOADENOSINE
FORMUL      A3S    C13 H19 N7 O5

RESIDUE   A40     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 N9   N7   H8
CONECT      N2     3 C2   CH2  H2
CONECT      N3     2 C2   C4
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6  H6N1 H6N2
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HA
CONECT      O3P    2 P    H3P
CONECT      CH2    4 N2  HH21 HH22 HH23
CONECT      H8     1 C8
CONECT      H2     1 N2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
xxCONECT      H3P    1 O3P
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
END   
HET    A40             41
HETNAM     A40 N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE
FORMUL      A40    C11 H17 N6 O6 P1

RESIDUE   A41     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S7     4 C4   N8   O9   O10
CONECT      N8     3 S7   C11  HN8
CONECT      O9     1 S7
CONECT      O10    1 S7
CONECT      C11    3 N8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  O18  O19
CONECT      O18    2 C17  H18
CONECT      O19    1 C17
CONECT      C20    4 C14 H201 H202 H203
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
xxCONECT      H18    1 O18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    A41             33
HETNAM     A41 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID
FORMUL      A41    C14 H13 N1 O4 S1

RESIDUE   A42     35
CONECT      C1     3 N2   C6   C7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   N5   N9
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H6
CONECT      C7     2 C1   N8
CONECT      N8     1 C7
CONECT      N9     3 C4   C10  HN9
CONECT      C10    3 N9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  CL1
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  O19
CONECT      O19    2 C18  C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      O21    2 C16  C22
CONECT      C22    4 O21 H221 H222 H223
CONECT      CL1    1 C15
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    A42             35
HETNAM     A42 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL
HETNAM   2 A42 )UREA
FORMUL      A42    C14 H12 Cl1 N5 O3

RESIDUE   A43     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  N    H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N      3 C3'  HN1  HN2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    A43             37
HETNAM     A43 3'-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
FORMUL      A43    C10 H15 N6 O5 P1

RESIDUE   A44     47
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA'    4 O2'  C15 HA'1 HA'2
CONECT      C13    4 OC' H131 H132 H133
CONECT      OC'    2 C13  C15
CONECT      C15    4 CA'  OC' H151 H152
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    A44             47
HETNAM     A44 2'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
FORMUL      A44    C13 H20 N5 O8 P1

RESIDUE   A45     28
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O5   C6
CONECT      O5     2 C4   HO5
CONECT      C6     3 C4   N7   C10
CONECT      N7     2 C6   N8
CONECT      N8     3 N7   N9   C12
CONECT      N9     2 N8   C10
CONECT      C10    3 C6   N9   N11
CONECT      N11    2 C2   C10
CONECT      C12    3 N8   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C16  O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO5    1 O5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
xxCONECT      H19    1 O19
END   
HET    A45             28
HETNAM     A45 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-
HETNAM   2 A45 YL)-BENZOIC ACID
FORMUL      A45    C11 H8 N6 O3

RESIDUE   A47     40
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   O1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O1     2 N6   C1
CONECT      C1     4 O1  H1C1 H1C2 H1C3
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 N6
CONECT      H2     1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    A47             40
HETNAM     A47 N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE
FORMUL      A47    C11 H16 N5 O7 P1

RESIDUE   A48     61
CONECT      CAD    4 CAE HAD1 HAD2 HAD3
CONECT      CAE    3 CAD  CAA  CAH
CONECT      CAA    3 CAE  CAB  HAA
CONECT      CAB    3 CAA  CAC  CAF
CONECT      CAC    4 CAB HAC1 HAC2 HAC3
CONECT      CAF    3 CAB  CAI  HAF
CONECT      CAI    3 CAF  CAJ  CAH
CONECT      CAJ    4 CAI HAJ1 HAJ2 HAJ3
CONECT      CAH    3 CAE  CAI  B
CONECT      B      3 CAH  N    CAM
CONECT      N      3 B    CAW  CAP
CONECT      CAW    4 N    CBD HAW1 HAW2
CONECT      CBD    4 CAW  FBF  FBE  FBC
CONECT      FBF    1 CBD
CONECT      FBE    1 CBD
CONECT      FBC    1 CBD
CONECT      CAP    3 N    CAQ  CAX
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAZ  HAR
CONECT      CAZ    3 CAR  OBA  CAY
CONECT      OBA    2 CAZ HOBA
CONECT      CAY    3 CAZ  CAX  HAY
CONECT      CAX    3 CAP  CAY  HAX
CONECT      CAM    3 B    CAL  CAV
CONECT      CAL    3 CAM  CAG  CAK
CONECT      CAG    4 CAL HAG1 HAG2 HAG3
CONECT      CAK    3 CAL  CAT  HAK
CONECT      CAT    3 CAK  CAS  CAU
CONECT      CAS    4 CAT HAS1 HAS2 HAS3
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAM  CAU  CBB
CONECT      CBB    4 CAV HBB1 HBB2 HBB3
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAA    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAF    1 CAF
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HOBA    1 OBA
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT      HAK    1 CAK
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT      HAU    1 CAU
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
END   
HET    A48             61
HETSYN     A48 (N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORA
HETSYN   2 A48 NE
HETNAM     A48 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL
FORMUL      A48    C26 H29 B1 F3 N1 O1

RESIDUE   A4C    102
CONECT      OD1    1 CD1
CONECT      CD1    3 OD1  ND1  C4
CONECT      ND1    3 CD1  CD2 HND1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD8  CD7
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      C4     3 CD1  C3   C12
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C12    3 C4   C11  N10
CONECT      C11    3 C12  C1   C9
CONECT      C1     3 C2   C11  H1
CONECT      N10    2 C12  C14
CONECT      C14    3 N10  C5   C13
CONECT      C5     3 C14  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C13    3 C14  C8   C9
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C11  C13  N9
CONECT      N9     3 C9   CX1  HN9
CONECT      CX1    4 N9   CX2 HX11 HX12
CONECT      CX2    4 CX1  CX3 HX21 HX22
CONECT      CX3    4 CX2  CX6 HX31 HX32
CONECT      OD2    1 CD4
CONECT      CD4    3 OD2  ND3  C25
CONECT      ND3    3 CD4  CD5 HND3
CONECT      CD5    4 ND3  CD6 HD51 HD52
CONECT      CD6    4 CD5  ND4 HD61 HD62
CONECT      ND4    3 CD6  CD0  CD9
CONECT      CD0    4 ND4 HD01 HD02 HD03
CONECT      CD9    4 ND4 HD91 HD92 HD93
CONECT      C25    3 CD4  C26  C27
CONECT      C26    3 C25  C15  H26
CONECT      C15    3 C26  C17  H15
CONECT      C27    3 C25  C16  N12
CONECT      C16    3 C27  C17  C24
CONECT      C17    3 C15  C16  H17
CONECT      N12    2 C27  C18
CONECT      C18    3 N12  C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C23  H21
CONECT      C22    3 C18  C23  C24
CONECT      C23    3 C21  C22  H23
CONECT      C24    3 C16  C22  N11
CONECT      N11    3 C24  CX4 HN11
CONECT      CX4    4 N11  CX5 HX41 HX42
CONECT      CX5    4 CX4  CX6 HX51 HX52
CONECT      CX6    4 CX3  CX5 HX61 HX62
CONECT     HND1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT     HX11    1 CX1
CONECT     HX12    1 CX1
CONECT     HX21    1 CX2
CONECT     HX22    1 CX2
CONECT     HX31    1 CX3
CONECT     HX32    1 CX3
CONECT     HND3    1 ND3
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT     HD01    1 CD0
CONECT     HD02    1 CD0
CONECT     HD03    1 CD0
CONECT     HD91    1 CD9
CONECT     HD92    1 CD9
CONECT     HD93    1 CD9
CONECT      H26    1 C26
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HN11    1 N11
CONECT     HX41    1 CX4
CONECT     HX42    1 CX4
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
CONECT     HX61    1 CX6
CONECT     HX62    1 CX6
END   
HET    A4C            102
HETNAM     A4C 9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ET
HETNAM   2 A4C HYL]ACRIDINE-4-CARBOXAMIDE}
FORMUL      A4C    C42 H50 N8 O2

RESIDUE   A4L    138
CONECT      O27    1 C26
CONECT      C26    3 O27  C28  N25
CONECT      C28    4 C26 H281 H282 H283
CONECT      N25    3 C26  C23  H1
CONECT      C23    4 N25  C24  C22  H23
CONECT      C24    3 C23  N5   O4
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  N18 H191 H192
CONECT      N18    3 C19  C10  H18
CONECT      C10    3 N18  C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3  CL15  C1
CONECT     CL15    1 C2
CONECT      C9     3 C10  C14  C8
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  O16  C12
CONECT      O16    2 C13  C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C9   C11  N7
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C5   N7   C1
CONECT      C1     3 C2   C6   H2
CONECT      N1     3 C7  HN11 HN12
CONECT      C7     4 N1   C15  H71  H72
CONECT      C15    4 C7   C16 H151 H152
CONECT      C16    4 C15  C18 H161 H162
CONECT      C18    4 C16  C25 H181 H182
CONECT      C25    4 C18  N2   C46  H25
CONECT      N2     3 C25  N3   HN2
CONECT      N3     3 N2   C27  HN3
CONECT      C27    4 N3   C29  C42  H27
CONECT      C29    3 C27  O1   N4
CONECT      O1     1 C29
CONECT      N4     3 C29  C30  HN4
CONECT      C30    4 N4   C31  C38  H30
CONECT      C31    3 C30  O2   C32
CONECT      O2     1 C31
CONECT      C32    3 C31  O3   C33
CONECT      O3     1 C32
CONECT      C33    4 C32  N5   C34  H33
CONECT      N5     3 C24  C33  HN5
CONECT      O4     1 C24
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  N6  H371 H372
CONECT      N6     3 C37 HN61 HN62
CONECT      C38    4 C30  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  N8  H411 H412
CONECT      N8     3 C41 HN81 HN82
CONECT      C42    4 C27  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  N9  H451 H452
CONECT      N9     3 C45 HN91 HN92
CONECT      C46    3 C25  O5  HC46
CONECT      O5     1 C46
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H1     1 N25
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 N18
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HN7    1 N7
CONECT      H2     1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H25    1 C25
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H27    1 C27
CONECT      HN4    1 N4
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      HN5    1 N5
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HC46    1 C46
END   
HET    A4L            138
HETNAM     A4L 9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMIN
HETNAM   2 A4L O-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL)
HETNAM   3 A4L AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXY
HETNAM   4 A4L L)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM
FORMUL      A4L    C46 H73 Cl1 N11 O7 1+

RESIDUE   A4P     72
CONECT      N9R    3 C8R  C1R  C4R
CONECT      C8R    3 N9R  N7R  H8R
CONECT      N7R    2 C8R  C5R
CONECT      C5R    3 N7R  C6R  C4R
CONECT      C6R    3 C5R  N6R  N1R
CONECT      N6R    3 C6R H6R1 H6R2
CONECT      N1R    2 C6R  C2R
CONECT      C1R    4 N9R  O4'  C2'  H1R
CONECT      C2R    3 N1R  N3R  H2R
CONECT      N3R    2 C2R  C4R
CONECT      C4R    3 N9R  C5R  N3R
CONECT      O5'    2 C5'  PA
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C1R  C4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C1R  C3'  O2'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA  HOA1
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HOB1
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG  HOG1
CONECT      O2G    1 PG
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O3D
CONECT      O1D    2 PD  HOD1
CONECT      O2D    1 PD
CONECT      O3D    2 PD   C6A
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C10
CONECT      O4     1 C4
CONECT      N5     2 C6   C10
CONECT      C6     3 N5   C6A  C7
CONECT      C6A    4 O3D  C6  H6A1 H6A2
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N1   N8   C10
CONECT      C10    3 C4   N5   C9
CONECT      H8R    1 C8R
CONECT     H6R1    1 N6R
CONECT     H6R2    1 N6R
CONECT      H1R    1 C1R
CONECT      H2R    1 C2R
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
xxCONECT     HOA1    1 O1A
xxCONECT     HOB1    1 O1B
xxCONECT     HOG1    1 O1G
xxCONECT     HOD1    1 O1D
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
END   
HET    A4P             72
HETNAM     A4P 6-(ADENOSINE TETRAPHOSPHATE-METHYL)-7,8-DIHYDROPTERIN
FORMUL      A4P    C17 H24 N10 O17 P4

RESIDUE   A53     61
CONECT      C1     3 C2   N5   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      N5     3 C1   C4   HN5
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   N9   O12
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   C11  C13
CONECT      C11    3 C7   C10  C16
CONECT      O12    1 C8
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C17  C21  H22
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  C26  N27  H25
CONECT      C26    4 C25  C28 H261 H262
CONECT      N27    3 C25 H271 H272
CONECT      C28    3 C26  C29  C32
CONECT      C29    3 C28  N30  H29
CONECT      N30    3 C29  C31  H30
CONECT      C31    3 N30  C32  C33
CONECT      C32    3 C28  C31  C36
CONECT      C33    3 C31  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C32  C35  H36
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H29    1 C29
CONECT      H30    1 N30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    A53             61
HETNAM     A53 5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3
HETNAM   2 A53 -YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDR
HETNAM   3 A53 O-INDOL-2-ONE
FORMUL      A53    C29 H25 N5 O2

RESIDUE   A5A     47
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    N3S
CONECT      O      1 C
CONECT      N3S    3 C    S    H3S
CONECT      S      4 N3S  O1S  O2S  O5'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H3S    1 N3S
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    A5A             47
HETNAM     A5A '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE
FORMUL      A5A    C13 H19 N7 O7 S1

RESIDUE   A5M     36
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2' H'1N H'2N
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     H'1N    1 N2'
CONECT     H'2N    1 N2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    A5M             36
HETNAM     A5M 2'-AMINE-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      A5M    C9 H15 N4 O7 P1

RESIDUE   A5P     27
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    A5P             27
HETNAM     A5P ARABINOSE-5-PHOSPHATE
FORMUL      A5P    C5 H13 O8 P1

RESIDUE   A66     50
CONECT      C8'    4 C7'  N9  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4'  CB  H5'1
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    3 C2' H1'1 H1'2
CONECT      N9     3 C8'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CB     4 C5'  CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
END   
HET    A66             50
HETNAM     A66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE
FORMUL      A66    C15 H24 N8 O3

RESIDUE   A70    123
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31 H32A
CONECT      O4     1 C36
CONECT      O5     2 C35  HO5
CONECT      N6     3 C27  C32  HN6
CONECT      C7     4 C30  C32  H71  H72
CONECT      C8     3 O1   N3   N2
CONECT      C9     4 C10  N4   H91  H92
CONECT      C10    4 C9   N3  H101 H102
CONECT      C11    4 C15  N3  H111 H112
CONECT      C12    4 C13 H121 H122 H123
CONECT      C13    4 C12  C14  C33  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C11  N4  H151 H152
CONECT      C16    4 N4  H161 H162 H163
CONECT      C19    4 C18  N5  H191 H192
CONECT      C20    3 C17  N5   O3
CONECT      C21    4 C17  C42 H211 H212
CONECT      C22    4 C23  C26 H221 H222
CONECT      C24    4 C27  N5   C23  H24
CONECT      C27    3 N6   C24  O2
CONECT      C30    4 C7   C31  C29  H30
CONECT      C31    4 C30  C5  H311 H312
CONECT      C32    4 N6   C7   C35  H32
CONECT      C33    4 C13  C34  C36  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 O5   C32  C34  H35
CONECT      O1     1 C8
CONECT      N3     3 C8   C10  C11
CONECT      N4     3 C9   C15  C16
CONECT      C17    4 C20  C21  N2   H17
CONECT      N2     3 C8   C17  C18
CONECT      C18    4 C19  N2  H181 H182
CONECT      N5     3 C19  C20  C24
CONECT      O3     1 C20
CONECT      C23    4 C22  C24 H231 H232
CONECT      C25    4 C26 H251 H252 H253
CONECT      C26    4 C22  C25 H261 H262
CONECT      O2     1 C27
CONECT      C28    4 C29  C6  H281 H282
CONECT      C29    4 C30  C28 H291 H292
CONECT      C5     4 C31  C6   H51  H52
CONECT      C6     4 C28  C5   H61  H62
CONECT      C36    3 O4   C33  N1
CONECT      N1     3 C36  C4   HN1
CONECT      C4     4 C3   N1  H41A  H42
CONECT      C37    3 C38  C42  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C21  C37  C41
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      HO5    1 O5
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN1    1 N1
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    A70            123
HETSYN     A70 A70450
HETNAM     A70 (2S)-2-[(3R)-3-BENZYL-4-N-(4-METHYLPIPERAZIN-1-YL-CARBO
HETNAM   2 A70 NYL)2-KETOPIPERAZIN-1-YL]-HEXANOIC ACID AMIDE OF (2R,4S
HETNAM   3 A70 ,5S)-5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO-PROPYLHEXANOY
HETNAM   4 A70 L N-(N-AMIDE)
FORMUL      A70    C42 H70 N6 O5

RESIDUE   A71     37
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     4 C7   PT  HN81 HN82
CONECT      N9     4 PT  HN91 HN92 HN93
CONECT      N10    4 PT  H101 H102 H103
CONECT      PT     4 N8   N9   N10  N11
CONECT      N11    4 PT  H111 H112 H113
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN93    1 N9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H103    1 N10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H113    1 N11
END   
HET    A71             37
HETNAM     A71 (6-AMINOHEXYLAMINE)(TRIAMMINE) PLATINUM(II) COMPLEX
FORMUL      A71    C6 H25 N5 Pt1

RESIDUE   A72     53
CONECT      C12    4 C13 H121 H122 H123
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    4 C17  PT  H181 H182
CONECT      N19    4 PT  H191 H192 H193
CONECT      N20    4 PT  H201 H202 H203
CONECT      PT     4 N18  N19  N20  N21
CONECT      N21    4 PT   C22 H211 H212
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT     H193    1 N19
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H203    1 N20
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    A72             53
HETNAM     A72 TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX
FORMUL      A72    C12 H36 N4 Pt1

RESIDUE   A74     46
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C    C4   CL1
CONECT      S      4 C4   O1   O2   N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 S    C6   HN
CONECT      C6     3 N    N1   O3
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O4
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C7   C11  O3
CONECT      O3     2 C6   C12
CONECT      CL2    1 C2
CONECT      CL1    1 C5
CONECT      O4     2 C9   C13
CONECT      C13    4 O4  H131 H132 H133
CONECT      C14    3 C15  C18  H14
CONECT      C15    3 C14  N2   O5
CONECT      N2     2 C15  C16
CONECT      C16    3 N2   C17  H16
CONECT      C17    3 C11  C16  C18
CONECT      C18    3 C14  C17  H18
CONECT      O5     2 C15  C19
CONECT      C19    4 O5  H191 H192 H193
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HN     1 N
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    A74             46
HETNAM     A74 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3
HETNAM   2 A74 -BENZOXAZOL-2-YL]BENZENESULFONAMIDE
FORMUL      A74    C20 H15 Cl2 N3 O5 S1

RESIDUE   A75     40
CONECT      C1     4 C2   C6   H11 H12A
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N14
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  O12  O13
CONECT      O12    2 C11  H12
CONECT      O13    1 C11
CONECT      N14    3 C9   S15  H14
CONECT      S15    4 N14  C16  O17  O18
CONECT      C16    3 S15  C19  C23
CONECT      O17    1 S15
CONECT      O18    1 S15
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C16  C22  H23
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
xxCONECT      H12    1 O12
CONECT      H14    1 N14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    A75             40
HETNAM     A75 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE
HETNAM   2 A75 -1-CARBOXYLIC ACID
FORMUL      A75    C17 H17 N1 O4 S1

RESIDUE   A76    116
CONECT      C1     3 O2   N3   N21
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     2 C6   C10
CONECT      C9     3 C7   C11  H18
CONECT      C10    3 N8   C11  H19
CONECT      C11    3 C9   C10  H20
CONECT      N21    3 C1   C22  H28
CONECT      C22    4 N21  C23  C25  H29
CONECT      C23    3 C22  O24  N37
CONECT      O24    1 C23
CONECT      C25    4 C22  C26  C27  H30
CONECT      C26    4 C25  H31  H32  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      N37    3 C23  C38  H59
CONECT      C38    4 N37  C39  C46  H60
CONECT      C39    4 C38  C40  H61  H62
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H63
CONECT      C42    3 C41  C43  H64
CONECT      C43    3 C42  C44  H65
CONECT      C44    3 C43  C45  H66
CONECT      C45    3 C40  C44  H67
CONECT      C46    4 C38  O47  C49  H68
CONECT      O47    2 C46  H69
CONECT      O48    2 C49  H70
CONECT      C49    4 C46  O48  C51  H71
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H1   H10  H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    2 C8   C14
CONECT      C13    3 C12  C15  H5
CONECT      C14    3 N10  C15  H6
CONECT      C15    3 C13  C14  H7
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H28    1 N21
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H59    1 N37
CONECT      H60    1 C38
CONECT      H61    1 C39
CONECT      H62    1 C39
CONECT      H63    1 C41
CONECT      H64    1 C42
CONECT      H65    1 C43
CONECT      H66    1 C44
CONECT      H67    1 C45
CONECT      H68    1 C46
CONECT      H69    1 O47
CONECT      H70    1 O48
CONECT      H71    1 C49
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H1     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
END   
HET    A76            116
HETNAM     A76 N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH
HETNAM   2 A76 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-
HETNAM   3 A76 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID
HETNAM   4 A76 O)-BUTYRAMIDE
FORMUL      A76    C44 H58 N8 O6

RESIDUE   A77    116
CONECT      C1     3 O2   N3   N21
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     2 C6   C10
CONECT      C9     3 C7   C11  H18
CONECT      C10    3 N8   C11  H19
CONECT      C11    3 C9   C10  H20
CONECT      N21    3 C1   C22  H28
CONECT      C22    4 N21  C23  C25  H29
CONECT      C23    3 C22  O24  N37
CONECT      O24    1 C23
CONECT      C25    4 C22  C26  C27  H30
CONECT      C26    4 C25  H31  H32  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      N37    3 C23  C38  H59
CONECT      C38    4 N37  C39  C46  H60
CONECT      C39    4 C38  C40  H61  H62
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H63
CONECT      C42    3 C41  C43  H64
CONECT      C43    3 C42  C44  H65
CONECT      C44    3 C43  C45  H66
CONECT      C45    3 C40  C44  H67
CONECT      C46    4 C38  O47  C49  H68
CONECT      O47    2 C46  H69
CONECT      O48    2 C49  H70
CONECT      C49    4 C46  O48  C51  H71
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H1   H10  H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    2 C8   C14
CONECT      C13    3 C12  C15  H5
CONECT      C14    3 N10  C15  H6
CONECT      C15    3 C13  C14  H7
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H28    1 N21
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H59    1 N37
CONECT      H60    1 C38
CONECT      H61    1 C39
CONECT      H62    1 C39
CONECT      H63    1 C41
CONECT      H64    1 C42
CONECT      H65    1 C43
CONECT      H66    1 C44
CONECT      H67    1 C45
CONECT      H68    1 C46
CONECT      H69    1 O47
CONECT      H70    1 O48
CONECT      H71    1 C49
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H1     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
END   
HET    A77            116
HETNAM     A77 N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH
HETNAM   2 A77 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-
HETNAM   3 A77 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID
HETNAM   4 A77 O)-BUTYRAMIDE
FORMUL      A77    C44 H58 N8 O6

RESIDUE   A78    117
CONECT      C1     3 O2   N3   N22
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     3 C6   C10  H18
CONECT      C9     3 C7   C11  H19
CONECT      C10    3 N8   C11  H20
CONECT      C11    3 C9   C10  H21
CONECT      N22    3 C1   C23  H29
CONECT      C23    4 N22  C24  C26  H30
CONECT      C24    3 C23  O25  N38
CONECT      O25    1 C24
CONECT      C26    4 C23  C27  C28  H31
CONECT      C27    4 C26  H32  H33  H34
CONECT      C28    4 C26  H35  H36  H37
CONECT      N38    3 C24  C39  H59
CONECT      C39    4 N38  C40  C47  H60
CONECT      C40    4 C39  C41  H61  H62
CONECT      C41    3 C40  C42  C46
CONECT      C42    3 C41  C43  H63
CONECT      C43    3 C42  C44  H64
CONECT      C44    3 C43  C45  H65
CONECT      C45    3 C44  C46  H66
CONECT      C46    3 C41  C45  H67
CONECT      C47    4 C39  C49  H68  H69
CONECT      O48    2 C49  H70
CONECT      C49    4 C47  O48  C51  H71
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H10  H1   H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    3 C8   C14  H5
CONECT      C13    3 C12  C15  H6
CONECT      C14    3 N10  C15  H7
CONECT      C15    3 C13  C14  H8
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 N8
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H29    1 N22
CONECT      H30    1 C23
CONECT      H31    1 C26
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H59    1 N38
CONECT      H60    1 C39
CONECT      H61    1 C40
CONECT      H62    1 C40
CONECT      H63    1 C42
CONECT      H64    1 C43
CONECT      H65    1 C44
CONECT      H66    1 C45
CONECT      H67    1 C46
CONECT      H68    1 C47
CONECT      H69    1 C47
CONECT      H70    1 O48
CONECT      H71    1 C49
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H10    1 C2
CONECT      H1     1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 N10
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
END   
HET    A78            117
HETNAM     A78 N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN
HETNAM   2 A78 -2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-ME
HETNAM   3 A78 THYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMID
HETNAM   4 A78 E
FORMUL      A78    C44 H60 N8 O5 2+

RESIDUE   A79    116
CONECT      C1     3 O2   N3   N21
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     2 C6   C10
CONECT      C9     3 C7   C11  H18
CONECT      C10    3 N8   C11  H19
CONECT      C11    3 C9   C10  H20
CONECT      N21    3 C1   C22  H28
CONECT      C22    4 N21  C23  C25  H29
CONECT      C23    3 C22  O24  N37
CONECT      O24    1 C23
CONECT      C25    4 C22  C26  C27  H30
CONECT      C26    4 C25  H31  H32  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      N37    3 C23  C38  H59
CONECT      C38    4 N37  C39  C46  H60
CONECT      C39    4 C38  C40  H61  H62
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H63
CONECT      C42    3 C41  C43  H64
CONECT      C43    3 C42  C44  H65
CONECT      C44    3 C43  C45  H66
CONECT      C45    3 C40  C44  H67
CONECT      C46    4 C38  O47  C49  H68
CONECT      O47    2 C46  H69
CONECT      O48    2 C49  H70
CONECT      C49    4 C46  O48  C51  H71
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H1   H10  H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    2 C8   C14
CONECT      C13    3 C12  C15  H5
CONECT      C14    3 N10  C15  H6
CONECT      C15    3 C13  C14  H7
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H28    1 N21
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H59    1 N37
CONECT      H60    1 C38
CONECT      H61    1 C39
CONECT      H62    1 C39
CONECT      H63    1 C41
CONECT      H64    1 C42
CONECT      H65    1 C43
CONECT      H66    1 C44
CONECT      H67    1 C45
CONECT      H68    1 C46
CONECT      H69    1 O47
CONECT      H70    1 O48
CONECT      H71    1 C49
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H1     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
END   
HET    A79            116
HETNAM     A79 N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH
HETNAM   2 A79 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-
HETNAM   3 A79 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID
HETNAM   4 A79 O)-BUTYRAMIDE
FORMUL      A79    C44 H58 N8 O6

RESIDUE   A80     49
CONECT      C1     4 C2   C10  C20  C21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   C22  C23
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      N11    3 C8   C12  H11
CONECT      C12    3 N11  C13  O24
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C16  O25  O26
CONECT      C20    4 C1  H201 H202 H203
CONECT      C21    4 C1  H211 H212 H213
CONECT      C22    4 C4  H221 H222 H223
CONECT      C23    4 C4  H231 H232 H233
CONECT      O24    1 C12
CONECT      O25    2 C19  H25
CONECT      O26    1 C19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 N11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
xxCONECT      H25    1 O25
END   
HET    A80             49
HETNAM     A80 N-(5,5,8,8-TETRAMETHYL-5,8-DIHYDRO-NAPHTHALEN-2-YL)-TER
HETNAM   2 A80 EPHTHALAMIC ACID
FORMUL      A80    C22 H23 N1 O3

RESIDUE   A83     99
CONECT      C      3 O    N    C25
CONECT      O      1 C
CONECT      N      3 C    C1   HN
CONECT      C1     4 N    C2   H11 H12A
CONECT      C2     3 C1   C3   N3
CONECT      C3     3 C2   N1   H3
CONECT      N1     3 C3   N2   C4
CONECT      N2     2 N1   N3
CONECT      N3     2 C2   N2
CONECT      C4     4 N1   C5   C18  H4
CONECT      C5     4 C4   C6   O4   H5
CONECT      C6     4 C5   N4   H61  H62
CONECT      N4     3 C6   C7   S
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      S      4 N4   O1   O2   C11
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C11    3 S    C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O3
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O3     2 C14  C17
CONECT      C17    4 O3  H171 H172 H173
CONECT      C18    4 C4   C19 H181 H182
CONECT      O4     2 C5   HO4
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C    C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      C31    4 C28  N5  H311 H312
CONECT      N5     3 C31  C45  HN5
CONECT      C45    3 N5   O46  O47
CONECT      O46    1 C45
CONECT      O47    2 C45  C48
CONECT      C48    4 O47  C49  C50  C51
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48 H501 H502 H503
CONECT      C51    4 C48 H511 H512 H513
CONECT      HN     1 N
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HO4    1 O4
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HN5    1 N5
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
END   
HET    A83             99
HETNAM     A83 TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBU
HETNAM   2 A83 TYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TR
HETNAM   3 A83 IAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE
FORMUL      A83    C37 H48 N6 O7 S1

RESIDUE   A84     55
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N14
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H13
CONECT      N14    3 C9   S15  H14
CONECT      S15    4 N14  O16  O17  C18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      C18    3 S15  C19  C23
CONECT      C19    3 C18  C20  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  F24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      F24    1 C21
CONECT      C25    3 C19  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28 H291 H292 H293
CONECT      C30    4 N28 H301 H302 H303
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
xxCONECT      H13    1 O13
CONECT      H14    1 N14
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    A84             55
HETNAM     A84 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHEN
HETNAM   2 A84 YL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARB
HETNAM   3 A84 OXYLIC ACID
FORMUL      A84    C22 H25 F1 N2 O4 S1

RESIDUE   A85    116
CONECT      C1     3 O2   N3   N21
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     2 C6   C10
CONECT      C9     3 C7   C11  H18
CONECT      C10    3 N8   C11  H19
CONECT      C11    3 C9   C10  H20
CONECT      N21    3 C1   C22  H28
CONECT      C22    4 N21  C23  C25  H29
CONECT      C23    3 C22  O24  N37
CONECT      O24    1 C23
CONECT      C25    4 C22  C26  C27  H30
CONECT      C26    4 C25  H31  H32  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      N37    3 C23  C38  H59
CONECT      C38    4 N37  C39  C46  H60
CONECT      C39    4 C38  C40  H61  H62
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H63
CONECT      C42    3 C41  C43  H64
CONECT      C43    3 C42  C44  H65
CONECT      C44    3 C43  C45  H66
CONECT      C45    3 C40  C44  H67
CONECT      C46    4 C38  F1   F2   C49
CONECT      F1     1 C46
CONECT      F2     1 C46
CONECT      C49    4 C46  O47  O48  C51
CONECT      O47    2 C49  H68
CONECT      O48    2 C49  H69
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H1   H10  H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    2 C8   C14
CONECT      C13    3 C12  C15  H5
CONECT      C14    3 N10  C15  H6
CONECT      C15    3 C13  C14  H7
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H28    1 N21
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H59    1 N37
CONECT      H60    1 C38
CONECT      H61    1 C39
CONECT      H62    1 C39
CONECT      H63    1 C41
CONECT      H64    1 C42
CONECT      H65    1 C43
CONECT      H66    1 C44
CONECT      H67    1 C45
CONECT      H68    1 O47
CONECT      H69    1 O48
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H1     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
END   
HET    A85            116
HETNAM     A85 N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3
HETNAM   2 A85 -METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PH
HETNAM   3 A85 ENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-
HETNAM   4 A85 UREIDO)-BUTYRAMIDE
FORMUL      A85    C44 H56 F2 N8 O6

RESIDUE   A88     80
CONECT      N1     3 N2   C7   C8
CONECT      N2     3 N1   C3   C32
CONECT      C3     3 N2   O3   N4
CONECT      O3     1 C3
CONECT      N4     3 C3   C5   C22
CONECT      C5     4 N4   C6   C15  H5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HO6
CONECT      C7     4 N1   C6   H71  H72
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 N4   C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O30
CONECT      C26    3 C25  C27  O29
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      O29    2 C26  HO9
CONECT      O30    2 C25  C31
CONECT      C31    4 O30 H311 H312 H313
CONECT      C32    4 N2   C33 H321 H322
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O39
CONECT      C37    3 C36  C38  O40
CONECT      C38    3 C33  C37  H38
CONECT      O39    2 C36  HO3
CONECT      O40    2 C37  C41
CONECT      C41    4 O40 H411 H412 H413
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HO9    1 O29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      HO3    1 O39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    A88             80
HETSYN     A88 A-98881
HETNAM     A88 (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZY
HETNAM   2 A88 L-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE
FORMUL      A88    C34 H37 N3 O6

RESIDUE   A8B     82
CONECT      N1     3 C2   C14  H1
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C9   N15
CONECT      C9     3 C8   C10  C14
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N1   C9   C13  H14
CONECT      N15    3 C8   C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25  H24
CONECT      C25    4 N24  C26  C34  H25
CONECT      C26    4 C25  C27  C31  H26
CONECT      C27    4 C26  C28  H27 H272
CONECT      C28    4 C27  C29  H28 H282
CONECT      C29    4 C28  C30  H29 H292
CONECT      C30    4 C29  C31  H30 H302
CONECT      C31    4 C26  C30  N32  H31
CONECT      N32    3 C31  C33  H32
CONECT      C33    4 N32  C34  H33 H332
CONECT      C34    4 C25  C33  H34 H342
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 N32
CONECT      H33    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT     H342    1 C34
END   
HET    A8B             82
HETSYN     A8B TACRINE(8)-4-AMINOQUINOLINE
HETNAM     A8B N-4'-QUINOLYL-N'-9"-(1",2",3",4"-TETRAHYDRO-ACRIDINYL)-
HETNAM   2 A8B 1,8-DIAMINOOCTANE DIHYDROCHLORIDE
FORMUL      A8B    C30 H48 N4

RESIDUE   A8N     57
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   N11
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   N10  C16
CONECT      N10    3 C5   C9  H101
CONECT      N11    3 C7   C17  H11
CONECT      C13    4 C8   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C9   C15 H161 H162
CONECT      C17    4 N11  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    4 C24 H251 H252 H253
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H101    1 N10
CONECT      H11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H253    1 N25
END   
HET    A8N             57
HETSYN     A8N (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROAC
HETSYN   2 A8N RIDINIUM
HETNAM     A8N N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE
FORMUL      A8N    C21 H33 N3 2+

RESIDUE   A9A    144
CONECT      C1     3 C2   O19  O27
CONECT      C2     4 C1   N3   C28  H2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O31
CONECT      C5     4 C4   N6   C36  H5
CONECT      N6     3 C5   C7   C44
CONECT      C7     3 N6   C8   O32
CONECT      C8     4 C7   N9   C45  H8
CONECT      N9     3 C8   C10  C51
CONECT      C10    3 N9   C11  O33
CONECT      C11    4 C10  N12  C49  H11
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 N12  C14  O34
CONECT      C14    4 C13  N15  C53  H14
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C17  O35
CONECT      C17    4 C16  C18  N20  H17
CONECT      C18    4 C17  O19  C60  H18
CONECT      O19    2 C1   C18
CONECT      N20    3 C17  C21  H20
CONECT      C21    3 N20  C22  O61
CONECT      C22    4 C21  N23  C62  H22
CONECT      N23    3 C22  C24  H23
CONECT      C24    3 N23  C25  O66
CONECT      C25    4 C24  C26  O67  H25
CONECT      C26    4 C25  O68 H261 H262
CONECT      O27    1 C1
CONECT      C28    4 C2   C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      O31    1 C4
CONECT      O32    1 C7
CONECT      O33    1 C10
CONECT      O34    1 C13
CONECT      O35    1 C16
CONECT      C36    4 C5   C37 H361 H362
CONECT      C37    3 C36  C38  C43
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  O41  C42
CONECT      O41    2 C40  H41
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C37  C42  H43
CONECT      C44    4 N6  H441 H442 H443
CONECT      C45    4 C8   C46 H451 H452
CONECT      C46    4 C45  C47  C48  H46
CONECT      C47    4 C46 H471 H472 H473
CONECT      C48    4 C46 H481 H482 H483
CONECT      C49    4 C11  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 N9   C50  O52  H51
CONECT      O52    2 C51  H52
CONECT      C53    4 C14  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C54  N56 H551 H552
CONECT      N56    3 C55  C57  H56
CONECT      C57    3 N56  N58  N59
CONECT      N58    3 C57 H581 H582
CONECT      N59    2 C57  H59
CONECT      C60    4 C18 H601 H602 H603
CONECT      O61    1 C21
CONECT      C62    4 C22  C63 H621 H622
CONECT      C63    4 C62  C64  C65  H63
CONECT      C64    4 C63 H641 H642 H643
CONECT      C65    4 C63 H651 H652 H653
CONECT      O66    1 C24
CONECT      O67    2 C25  H67
CONECT      O68    2 C26  S69
CONECT      S69    4 O68  O70  O71  O72
CONECT      O70    1 S69
CONECT      O71    1 S69
CONECT      O72    2 S69  H72
CONECT      H2     1 C2
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 N12
CONECT      H14    1 C14
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 N20
CONECT      H22    1 C22
CONECT      H23    1 N23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 O41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H46    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT      H51    1 C51
CONECT      H52    1 O52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT      H56    1 N56
CONECT     H581    1 N58
CONECT     H582    1 N58
CONECT      H59    1 N59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT      H63    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H653    1 C65
CONECT      H67    1 O67
CONECT      H72    1 O72
END   
HET    A9A            144
HETSYN     A9A A90720A
HETNAM     A9A 1-(SULFOGLYCOLOYL-LEUCYL-THREONYL-VALYL-N-METHYLTYROSYL
HETNAM   2 A9A -LEUCYL)-3-(ARGINYLANYLAMINO)-6-HYDROXY-2-PIPERIDONE
FORMUL      A9A    C45 H72 N10 O16 S1

RESIDUE   AA1     29
CONECT      N3     3 N6  H3N1 H3N2
CONECT      C4     3 O5   N6   C11
CONECT      O5     1 C4
CONECT      N6     3 N3   C4   C7
CONECT      C7     4 N6   C8  H7C1 H7C2
CONECT      C8     3 C7   O9   O10
CONECT      O9     1 C8
CONECT      O10    2 C8   H10
CONECT      C11    4 C4   C12 H111 H112
CONECT      C12    4 C11  C15 H121 H122
CONECT      C15    3 C12  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H10    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    AA1             29
HETNAM     AA1 [1-(4-ETHOXY-4-OXOBUTANOYL)HYDRAZINO]ACETIC ACID
FORMUL      AA1    C8 H14 N2 O5

RESIDUE   AA2     62
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N19
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   C6  CL20
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C14  C18  N19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C25
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N19    3 C2   C13  H19
CONECT     CL20    1 C5
CONECT      C21    4 C10  C22  C23  N24
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      N24    3 C21 H241 H242
CONECT      C25    4 C16  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  C32
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  O30 H291 H292
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32 H311 H312
CONECT      C32    4 N27  C31 H321 H322
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 N19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
END   
HET    AA2             62
HETSYN     AA2 4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-MO
HETSYN   2 AA2 RPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE
HETNAM     AA2 4-ARYL-2-PHENYLAMINO PYRIMIDINE
FORMUL      AA2    C25 H30 Cl1 N5 O1

RESIDUE   AA3     16
CONECT      N      3 CA   H    HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    AA3             16
HETNAM     AA3 2-AMINOBUTYRIC ACID
FORMUL      AA3    C4 H9 N1 O2

RESIDUE   AA4     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   OE   HD2  HD3
CONECT      OE     2 CD   HE
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 OE
CONECT      HXT    1 OXT
END   
HET    AA4             20
HETNAM     AA4 2-AMINO-5-HYDROXYPENTANOIC ACID
FORMUL      AA4    C5 H11 N1 O3

RESIDUE   AA5     43
CONECT      N      2 CA   C4A
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   O2
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      O2     2 C    HO2
CONECT      C2     3 C2A  C3   N1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 N    C4   H4A
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C2   C6
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3     2 C3   HO3
CONECT      O3P    2 P    H3P
CONECT      O4P    2 C5A  P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO2    1 O2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H4A    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
xxCONECT      H2P    1 O2P
CONECT      HO3    1 O3
xxCONECT      H3P    1 O3P
END   
HET    AA5             43
HETNAM     AA5 N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY]
HETNAM   2 AA5 METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE
FORMUL      AA5    C13 H19 N2 O7 P1 S1

RESIDUE   AA6     34
CONECT      N      3 CA   CN   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  NE
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  OZ
CONECT      CZ1    3 CE1  CE2  OH1
CONECT      OZ     2 CE2  HOZ
CONECT      OH1    2 CZ1  HO1
CONECT      NE     3 CD1  CZ2  HNE
CONECT      CZ2    4 NE   OH2  HZ1  HZ2
CONECT      OH2    2 CZ2  HO2
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HOZ    1 OZ
CONECT      HO1    1 OH1
CONECT      HNE    1 NE
CONECT      HZ1    1 CZ2
CONECT      HZ2    1 CZ2
CONECT      HO2    1 OH2
CONECT      HXT    1 OXT
END   
HET    AA6             34
HETNAM     AA6 3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-ME
HETNAM   2 AA6 THYLAMINO-PROPIONIC ACID
FORMUL      AA6    C11 H16 N2 O5

RESIDUE   AA7     77
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   C10
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   C9   C17
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C2   C9   N11
CONECT      N11    3 C10  C25  H11
CONECT      C14    3 C9   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C8   C16  H17
CONECT      C19    4 C20  N36 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 N11  C24 H251 H252
CONECT      C26    3 C27  C31  N32
CONECT      C27    3 C26  C28  C35
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C26  C30 H311 H312
CONECT      N32    2 C26  C33
CONECT      C33    3 N32  C34  C42
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C27  C34  N36
CONECT      N36    3 C19  C35  H36
CONECT      C39    3 C34  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C33  C41  H42
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H11    1 N11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H36    1 N36
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
END   
HET    AA7             77
HETNAM     AA7 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMI
HETNAM   2 AA7 NE
FORMUL      AA7    C33 H40 N4

RESIDUE   AAA     39
CONECT      C1     3 C1A  C2   C6
CONECT      C1A    3 C1   C1B  O1B
CONECT      C1B    4 C1A H1B1 H1B2 H1B3
CONECT      O1B    1 C1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C8A  C9   H8
CONECT      C8A    3 C8   N8B  O8B
CONECT      N8B    3 C8A HN81 HN82
CONECT      O8B    1 C8A
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   BR1  C11
CONECT      BR1    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  BR2
CONECT      BR2    1 C14
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT     HN81    1 N8B
CONECT     HN82    1 N8B
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    AAA             39
HETNAM     AAA (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE
FORMUL      AAA    C17 H16 Br2 N2 O2

RESIDUE   AAB     24
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  O1'  C2'  H1'
CONECT      O1'    2 C1' HO1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    AAB             24
HETNAM     AAB 2-DEOXY-5-PHOSPHORIBOSE GROUP
FORMUL      AAB    C5 H11 O7 P1

RESIDUE   AAC     15
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   N1  HC21 HC22
CONECT      C3     3 C4   N1   O3
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      N1     3 C2   C3   HN1
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O3     1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HN1    1 N1
CONECT      HO1    1 O1
END   
HET    AAC             15
HETNAM     AAC ACETYLAMINO-ACETIC ACID
FORMUL      AAC    C4 H7 N1 O3

RESIDUE   AAD     45
CONECT      C4'    4 O4'  C3'  C5'  HC4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  HC3
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  O2'  C1'  HC2
CONECT      O2'    2 C2'  HO2
CONECT      C1'    4 O4'  C2'  N9   HC1
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3  HC2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N2     3 O2  HN21 HN22
CONECT      O2     2 N2   CB
CONECT      CB     4 O2   CG  HCB1 HCB2
CONECT      CG     4 CB   SD  HCG1 HCG2
CONECT      SD     3 CG   CE   C5'
CONECT      CE     4 SD  HCE1 HCE2 HCE3
CONECT      C5'    4 C4'  SD  HC51 HC52
CONECT      HC4    1 C4'
CONECT      HC3    1 C3'
CONECT      HO3    1 O3'
CONECT      HC2    1 C2'
CONECT      HO2    1 O2'
CONECT      HC1    1 C1'
CONECT      HC8    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HC2A    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT     HCE3    1 CE
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
END   
HET    AAD             45
HETSYN     AAD 5'-[[2-(AMINOOXY)ETHYL]METHYLSULFONIO]-5'-DEOXY-ADENOSI
HETSYN   2 AAD NE; [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL
HETSYN   3 AAD )SULFONIUM
HETNAM     AAD (2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROX
HETNAM   2 AAD Y-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM
FORMUL      AAD    C13 H21 N6 O4 S1 1+

RESIDUE   AAE     13
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     3 C4   O8   C9
CONECT      O8     1 C5
CONECT      C9     4 C5   H91  H92  H93
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AAE             13
HETNAM     AAE ACETOACETIC ACID
FORMUL      AAE    C4 H6 O3

RESIDUE   AAF     58
CONECT      C1     3 C2   O3   N8
CONECT      C2     4 C1   C4   N7   H2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C9   N7   H6
CONECT      C9     4 C6   N15  H91  H92
CONECT      O3     1 C1
CONECT      N7     3 C2   C6   HN7
CONECT      N8     3 C1   C10  C13
CONECT      C10    4 N8   C11  C14  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 N8   C12 H131 H132
CONECT      C14    4 C10  N18 H141 H142
CONECT      N15    3 C9   C16 HN15
CONECT      C16    3 N15  O17  N19
CONECT      O17    1 C16
CONECT      N18    3 C14 H181 H182
CONECT      N19    3 C16  C20 HN19
CONECT      C20    3 N19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C23  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HN15    1 N15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     HN19    1 N19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    AAF             58
HETNAM     AAF METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDI
HETNAM   2 AAF N-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]A
HETNAM   3 AAF MINO}BENZOATE
FORMUL      AAF    C20 H29 N5 O4

RESIDUE   AAG     31
CONECT      N1     3 C1   C8   HN1
CONECT      C1     4 N1   C2   C3   HC1
CONECT      C2     4 C1   C4  HC21 HC22
CONECT      C4     4 C2   C5  HC41 HC42
CONECT      C5     4 C4   N2  HC51 HC52
CONECT      N2     3 C5   C6   HN2
CONECT      C6     3 N2   N3   N4
CONECT      N3     3 C6  HN31 HN32
CONECT      N4     2 C6   HN4
CONECT      C3     3 C1   O1   O2
CONECT      O1     1 C3
CONECT      O2     2 C3   HO2
CONECT      C8     3 N1   C9   O4
CONECT      C9     4 C8  HC91 HC92 HC93
CONECT      O4     1 C8
CONECT      HN1    1 N1
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      HO2    1 O2
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
END   
HET    AAG             31
HETNAM     AAG N-ALPHA-L-ACETYL-ARGININE
FORMUL      AAG    C8 H16 N4 O3

RESIDUE   AAH     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   O8   O9
CONECT      O8     1 N7
CONECT      O9     1 N7
CONECT      C10    4 C3   N11 H101 H102
CONECT      N11    3 C10  C12  C17
CONECT      C12    4 N11  P13 H121 H122
CONECT      P13    4 C12  O14  O15  O16
CONECT      O14    1 P13
CONECT      O15    2 P13  HO5
CONECT      O16    2 P13  HO6
CONECT      C17    4 N11  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  HO2
CONECT      O23    1 C21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT      HO5    1 O15
xxCONECT      HO6    1 O16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
xxCONECT      HO2    1 O22
END   
HET    AAH             42
HETNAM     AAH 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPH
HETNAM   2 AAH ONIC ACID
FORMUL      AAH    C13 H19 N2 O7 P1

RESIDUE   AAL     21
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O3   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   C6
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    AAL             21
HETNAM     AAL 3,6-ANHYDRO-L-GALACTOSE
FORMUL      AAL    C6 H10 O5

RESIDUE   AAM     37
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N9A    2 C8A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      N7A    3 C8A  C5A  C1'
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      P      4 O1P  O2P  O3P  O6'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O6'    2 P    C5'
CONECT      C5'    4 O6'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O5'  C3'  H4'
CONECT      O5'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N7A  O5'  C2'  H1'
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
END   
HET    AAM             37
HETNAM     AAM ALPHA-ADENOSINE MONOPHOSPHATE
FORMUL      AAM    C10 H14 N5 O7 P1

RESIDUE   AAN     20
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C1'  H21  H22
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  N4'  C5'
CONECT      N4'    3 C4'  O3'  O4'
CONECT      O3'    1 N4'
CONECT      O4'    1 N4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO2    1 O2
END   
HET    AAN             20
HETNAM     AAN 2-(4-NITROPHENYL)ACETIC ACID
FORMUL      AAN    C8 H7 N1 O4

RESIDUE   AAO    129
CONECT      C1A    4 C2A  O5A  O4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O2A    2 C2A  H11
CONECT      O3A    2 C3A  H10
CONECT      O4A    2 C4A  H9
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A  H6A
CONECT      C1B    4 C2B  O5B  O4H  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B  H13
CONECT      O3B    2 C3B  H12
CONECT      O4B    2 C1A  C4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      C1C    4 C2C  O5C  O4G  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  N4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C H6C1 H6C2 H6C3
CONECT      O2C    2 C2C  H6
CONECT      O3C    2 C3C  H7
CONECT      O5C    2 C1C  C5C
CONECT      N4C    3 C4C  C1H  H8
CONECT      C1H    4 N4C  C2H  C6H  H1H
CONECT      C2H    4 C1H  C3H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    3 C4H  C6H  C7H
CONECT      C6H    3 C1H  C5H  H6H
CONECT      C7H    4 C5H  O7H H7H1 H7H2
CONECT      O2H    2 C2H  H15
CONECT      O3H    2 C3H  H14
CONECT      O4H    2 C1B  C4H
CONECT      O7H    2 C7H  H7H
CONECT      C1G    4 C2G  O1G  O5G  H1G
CONECT      C2G    4 C1G  C3G  O2G  H2G
CONECT      C3G    4 C2G  C4G  O3G  H3G
CONECT      C4G    4 C3G  C5G  O4G  H4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G  O6G H6G1 H6G2
CONECT      O1G    2 C1G  C4T
CONECT      O2G    2 C2G  H2
CONECT      O3G    2 C3G  H1
CONECT      O4G    2 C1C  C4G
CONECT      O5G    2 C1G  C5G
CONECT      O6G    2 C6G  H6G
CONECT      C1T    4 C2T  O1T  O5T  H1T
CONECT      C2T    4 C1T  C3T  O2T  H2T
CONECT      C3T    4 C2T  C4T  O3T  H3T
CONECT      C4T    4 O1G  C3T  C5T  H4T
CONECT      C5T    4 C4T  C6T  O5T  H5T
CONECT      C6T    4 C5T  O6T H6T1 H6T2
CONECT      O1T    2 C1T  H5
CONECT      O2T    2 C2T  H4
CONECT      O3T    2 C3T  H3
CONECT      O5T    2 C1T  C5T
CONECT      O6T    2 C6T  H6T
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H11    1 O2A
CONECT      H10    1 O3A
CONECT      H9     1 O4A
CONECT      H6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H13    1 O2B
CONECT      H12    1 O3B
CONECT      H6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H6C3    1 C6C
CONECT      H6     1 O2C
CONECT      H7     1 O3C
CONECT      H8     1 N4C
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H6H    1 C6H
CONECT     H7H1    1 C7H
CONECT     H7H2    1 C7H
CONECT      H15    1 O2H
CONECT      H14    1 O3H
CONECT      H7H    1 O7H
CONECT      H1G    1 C1G
CONECT      H2G    1 C2G
CONECT      H3G    1 C3G
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT      H2     1 O2G
CONECT      H1     1 O3G
CONECT      H6G    1 O6G
CONECT      H1T    1 C1T
CONECT      H2T    1 C2T
CONECT      H3T    1 C3T
CONECT      H4T    1 C4T
CONECT      H5T    1 C5T
CONECT     H6T1    1 C6T
CONECT     H6T2    1 C6T
CONECT      H5     1 O1T
CONECT      H4     1 O2T
CONECT      H3     1 O3T
CONECT      H6T    1 O6T
END   
HET    AAO            129
HETSYN     AAO 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]
HETSYN   2 AAO -5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMIN
HETSYN   3 AAO O}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE
HETNAM     AAO ACARBOSE DERIVED HEXASACCHARIDE
FORMUL      AAO    C37 H63 N1 O28

RESIDUE   AAP     39
CONECT      C      3 CA   O    N
CONECT      CA     4 C    C1   N'   HA
CONECT      O      1 C
CONECT      N      3 C    HN1  HN2
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL6
CONECT      CL2    1 C2
CONECT      CL6    1 C6
CONECT      N'     3 CA   C1'  HN'
CONECT      C1'    3 N'   C2'  C6'
CONECT      C2'    3 C1'  C3'  C'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  CM5
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C'     3 C2'  O'   CM'
CONECT      O'     1 C'
CONECT      CM'    4 C'  HM'1 HM'2 HM'3
CONECT      CM5    4 C5' HM51 HM52 HM53
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN'    1 N'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
END   
HET    AAP             39
HETNAM     AAP ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANIL
HETNAM   2 AAP INO)ACETAMIDE
FORMUL      AAP    C17 H16 Cl2 N2 O2

RESIDUE   AAR     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    NT
CONECT      O      1 C
CONECT      NT     3 C   HNT1 HNT2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
END   
HET    AAR             28
HETNAM     AAR ARGININEAMIDE
FORMUL      AAR    C6 H16 N5 O1 1+

RESIDUE   AAS     26
CONECT      C1     3 C2   C6   S1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   HG
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   O3   O4
CONECT      C8     4 C7   H81  H82  H83
CONECT      HG     2 C3   O3
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 C7   HG
CONECT      O4     1 C7
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     3 C4  HN21 HN22
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AAS             26
HETNAM     AAS 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE
FORMUL      AAS    C8 H10 Hg1 N2 O4 S1

RESIDUE   AAT     58
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB  HCA1 HCA2
CONECT      CB     3 CA   CG   HCB
CONECT      CG     3 CB   SD   C11
CONECT      SD     2 CG   C5'
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2' H3'C
CONECT      O3'    2 C3' H3'O
CONECT      C2'    4 C3'  O2'  C1' H2'C
CONECT      O2'    2 C2' H2'O
CONECT      C1'    4 O4'  C2'  N9  H1'C
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C11    4 CG   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 C15 H161 H162
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT      HCB    1 CB
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H3'C    1 C3'
CONECT     H3'O    1 O3'
CONECT     H2'C    1 C2'
CONECT     H2'O    1 O2'
CONECT     H1'C    1 C1'
CONECT      HC8    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC2    1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    AAT             58
HETNAM     AAT S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE
FORMUL      AAT    C18 H29 N7 O3 S1

RESIDUE   AAU     86
CONECT      C1     4 O2  H11A H12A H13A
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C46
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C44
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   C31
CONECT      C8     4 N7   C9   C16  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C8   O17  C18  H16
CONECT      O17    2 C16  H17
CONECT      C18    4 C16  N19 H181 H182
CONECT      N19    3 C18  N20  C33
CONECT      N20    3 N19  C21  C31
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    3 C21  C23  C30
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  O26  C27
CONECT      O26    2 C25  H26
CONECT      C27    3 C25  O28  C30
CONECT      O28    2 C27  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT      C30    3 C22  C27  H30
CONECT      C31    3 N7   N20  O32
CONECT      O32    1 C31
CONECT      C33    3 N19  O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  C43
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  O41  C42
CONECT      O41    2 C40  H41
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C37  C42  H43
CONECT      C44    3 C5   C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C3   C45  O47
CONECT      O47    2 C46  H47
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 O26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 O41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H47    1 O47
END   
HET    AAU             86
HETNAM     AAU (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYB
HETNAM   2 AAU ENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN
HETNAM   3 AAU -3-ONE
FORMUL      AAU    C36 H39 N3 O8

RESIDUE   AAX     58
CONECT      O29    1 S27
CONECT      S27    4 O29  O28  N30  C6
CONECT      O28    1 S27
CONECT      N30    3 S27  C31  H30
CONECT      C31    4 N30  C32 H311 H312
CONECT      C32    4 C31  C34  C33  H32
CONECT      C34    4 C32  C33 H341 H342
CONECT      C33    4 C32  C34 H331 H332
CONECT      C6     3 S27  C5   C7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   N9
CONECT      C3     3 C4   C8   O2
CONECT      O2     2 C3   C1
CONECT      C1     4 O2   H11 H12A  H13
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   O14  N11
CONECT      O14    2 C10  C13
CONECT      C13    3 O14  C12  C15
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C10  C12
CONECT      C15    3 C13  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  C21
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      C21    3 C19  C26  C22
CONECT      C26    3 C21  N25  H26
CONECT      N25    2 C26  C24
CONECT      C24    3 N25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      H30    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
END   
HET    AAX             58
HETNAM     AAX N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDIN
HETNAM   2 AAX YL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE
FORMUL      AAX    C25 H24 N4 O4 S1

RESIDUE   AAY     93
CONECT      O52    1 C51
CONECT      C51    3 O52  C53  O50
CONECT      C53    4 C51  C62  C55  H53
CONECT      C62    4 C53 H621 H622 H623
CONECT      C55    4 C53  C58 H551 H552
CONECT      C58    4 C55 H581 H582 H583
CONECT      O50    2 C51  C26
CONECT      C26    4 O50  C28  C24  H26
CONECT      C28    4 C26  C31 H281 H282
CONECT      C31    4 C28  C46  C33  H31
CONECT      C46    4 C31 H461 H462 H463
CONECT      C33    3 C31  C35  H33
CONECT      C35    3 C33  C24  C36
CONECT      C24    4 C26  C35  C22  H24
CONECT      C36    3 C35  C38  H36
CONECT      C38    3 C36  C40  H38
CONECT      C40    4 C38  C42  C22  H40
CONECT      C42    4 C40 H421 H422 H423
CONECT      C22    4 C24  C40  C19  H22
CONECT      C19    4 C22  C16 H191 H192
CONECT      C16    4 C19  C2  H161 H162
CONECT      C2     4 C16  N1   C4   H2
CONECT      N1     3 C2   C12  C66
CONECT      C12    3 N1   O13  C9
CONECT      O13    1 C12
CONECT      C9     4 C12  C7   H91 H92A
CONECT      C7     4 C9   O14  C4   H7
CONECT      O14    2 C7   H14
CONECT      C4     4 C2   C7   H41  H42
CONECT      C66    4 N1   C69 H661 H662
CONECT      C69    3 C66  C92  C70
CONECT      C92    3 C69  C90  H92
CONECT      C90    3 C92  C73  H90
CONECT      C73    3 C90  C74  C72
CONECT      C74    3 C73  C85  C75
CONECT      C85    4 C74  O88 H851 H852
CONECT      O88    2 C85  H88
CONECT      C75    3 C74  O80  C76
CONECT      O80    2 C75  C81
CONECT      C81    4 O80 H811 H812 H813
CONECT      C76    3 C75  C78  H76
CONECT      C78    3 C76  C72  H78
CONECT      C72    3 C73  C78  C70
CONECT      C70    3 C69  C72  H70
CONECT      H53    1 C53
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H31    1 C31
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H33    1 C33
CONECT      H24    1 C24
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H22    1 C22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H2     1 C2
CONECT      H91    1 C9
CONECT     H92A    1 C9
CONECT      H7     1 C7
CONECT      H14    1 O14
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT      H92    1 C92
CONECT      H90    1 C90
CONECT     H851    1 C85
CONECT     H852    1 C85
CONECT      H88    1 O88
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT      H76    1 C76
CONECT      H78    1 C78
CONECT      H70    1 C70
END   
HET    AAY             93
HETSYN     AAY LFA703
HETNAM     AAY 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-
HETNAM   2 AAY NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHY
HETNAM   3 AAY L-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOA
HETNAM   4 AAY TE
FORMUL      AAY    C37 H49 N1 O6

RESIDUE   AAZ     52
CONECT      O4     1 S3
CONECT      S3     4 O4   O5   C2   C6
CONECT      O5     1 S3
CONECT      C2     4 S3   C1  H21A H22A
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C6     3 S3   C7   C31
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O10  C12
CONECT      O10    2 C9   C11
CONECT      C11    4 O10 H111 H112 H113
CONECT      C12    3 C9   C31  N13
CONECT      C31    3 C6   C12  H31
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  N15  O18
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  O18  C19
CONECT      O18    2 C14  C17
CONECT      C19    3 C17  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C23  C26  N30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  H29
CONECT      N30    2 C25  C29
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H31    1 C31
CONECT      H13    1 N13
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    AAZ             52
HETNAM     AAZ N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL
HETNAM   2 AAZ )PHENYL]-1,3-OXAZOL-2-AMINE
FORMUL      AAZ    C23 H21 N3 O4 S1

RESIDUE   AB1     94
CONECT      C1     4 N2   C37  H2   H3
CONECT      C2     4 N1   C37  H4   H5
CONECT      N1     3 C2   C3   C10
CONECT      C3     3 N1   N2   O1
CONECT      N2     3 C1   C3   H8
CONECT      C4     3 C5   C9   C29
CONECT      C5     3 C4   C6   H30
CONECT      C6     3 C5   C7   H31
CONECT      C7     3 C6   C8   H32
CONECT      C8     3 C7   C9   H33
CONECT      C9     3 C4   C8   H34
CONECT      O1     1 C3
CONECT      C10    4 N1   C11  C13  H9
CONECT      C11    3 C10  N3   O2
CONECT      N3     3 C11  C12  H15
CONECT      C12    4 N3   C22  C23  H16
CONECT      C13    4 C10  C14  C15  H10
CONECT      C14    4 C13  H11  H12  H47
CONECT      C15    4 C13  H13  H14  H48
CONECT      O2     1 C11
CONECT      C16    3 C17  C21  H20
CONECT      C17    3 C16  C18  H21
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C18  C20  H23
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C16  C20  H19
CONECT      C22    4 C12  C20  H17  H18
CONECT      C23    4 C12  C24  H24  H25
CONECT      C24    4 C23  C25  O4   H26
CONECT      C25    4 C24  N4   C29  H27
CONECT      N4     3 C25  C26  H35
CONECT      C26    3 N4   C27  O5
CONECT      C27    4 C26  O3   H36  H37
CONECT      O3     2 C27  C28
CONECT      C28    3 O3   C30  C34
CONECT      O4     2 C24  H1
CONECT      C29    4 C4   C25  H28  H29
CONECT      O5     1 C26
CONECT      C30    3 C28  C31  C36
CONECT      C31    3 C30  C32  H41
CONECT      C32    3 C31  C33  H42
CONECT      C33    3 C32  C34  H43
CONECT      C34    3 C28  C33  C35
CONECT      C35    4 C34  H44  H45  H46
CONECT      C36    4 C30  H38  H39  H40
CONECT      C37    4 C1   C2   H6   H7
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H8     1 N2
CONECT      H30    1 C5
CONECT      H31    1 C6
CONECT      H32    1 C7
CONECT      H33    1 C8
CONECT      H34    1 C9
CONECT      H9     1 C10
CONECT      H15    1 N3
CONECT      H16    1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H47    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H48    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H19    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H35    1 N4
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H1     1 O4
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H41    1 C31
CONECT      H42    1 C32
CONECT      H43    1 C33
CONECT      H44    1 C35
CONECT      H45    1 C35
CONECT      H46    1 C35
CONECT      H38    1 C36
CONECT      H39    1 C36
CONECT      H40    1 C36
CONECT      H6     1 C37
CONECT      H7     1 C37
END   
HET    AB1             94
HETSYN     AB1 ABT-378, LOPINAVIR
HETNAM     AB1 N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-
HETNAM   2 AB1 HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-P
HETNAM   3 AB1 YRIMIDIN-1-YL)-BUTYRAMIDE
FORMUL      AB1    C37 H48 N4 O5

RESIDUE   AB2     88
CONECT      C1     4 O1   H11  H12 H13A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S1     4 C5   O2   O3   N1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 S1   C8   C12
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      C12    4 N1   C13 H121 H122
CONECT      C13    4 C12  O4   C14  H13
CONECT      O4     2 C13  HO4
CONECT      C14    4 C13  C15  N2   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      N2     3 C14  C22  N5
CONECT      C22    3 N2   C23  H22
CONECT      C23    3 C22  C24  N4
CONECT      C24    4 C23  O5  H241 H242
CONECT      O5     2 C24  C25
CONECT      C25    3 O5   O6   N3
CONECT      O6     1 C25
CONECT      N3     3 C25  C26  HN3
CONECT      C26    4 N3   C27  C34  H26
CONECT      C27    4 C26  O7   C28  H27
CONECT      O7     2 C27  HO7
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C26  C29  C33
CONECT      N4     2 C23  N5
CONECT      N5     2 N2   N4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      HO4    1 O4
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN3    1 N3
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      HO7    1 O7
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    AB2             88
HETNAM     AB2 [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPH
HETNAM   2 AB2 ENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHY
HETNAM   3 AB2 L (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE
FORMUL      AB2    C34 H41 N5 O7 S1

RESIDUE   AB3     38
CONECT      C20    4 C14 H201 H202 H203
CONECT      C14    4 C20  C19  C21  N11
CONECT      C19    4 C14 H191 H192 H193
CONECT      C21    4 C14 H211 H212 H213
CONECT      N11    3 C14  N15  C7
CONECT      N15    2 N11  C13
CONECT      C7     3 N11  N3   C4
CONECT      N3     2 C7   C6
CONECT      C6     3 N3   N5   H6
CONECT      N5     2 C6   C2
CONECT      C2     3 N5   N1   C4
CONECT      N1     3 C2  HN11 HN12
CONECT      C4     3 C7   C2   C13
CONECT      C13    3 N15  C4   C18
CONECT      C18    3 C13  C28  C27
CONECT      C28    3 C18  C29  H28
CONECT      C27    3 C18  C30  H27
CONECT      C30    3 C27  C26  H30
CONECT      C26    3 C30  C29  H26
CONECT      C29    3 C28  C26  O33
CONECT      O33    2 C29  H33
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H33    1 O33
END   
HET    AB3             38
HETNAM     AB3 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-Y
HETNAM   2 AB3 L)PHENOL
FORMUL      AB3    C15 H17 N5 O1

RESIDUE   AB4     45
CONECT     CL22    1 C10
CONECT      C10    3CL22  C19  C2
CONECT      C19    3 C10  C23  H19
CONECT      C23    3 C19  C20  H23
CONECT      C20    3 C23 CL24  C7
CONECT     CL24    1 C20
CONECT      C7     3 C20  C2   H7
CONECT      C2     3 C10  C7   S1
CONECT      S1     4 C2   O8   O9   N5
CONECT      O8     1 S1
CONECT      O9     1 S1
CONECT      N5     3 S1   C14  H5
CONECT      C14    3 N5   C12  C21
CONECT      C12    3 C14  C3   H12
CONECT      C21    3 C14  C18  H21
CONECT      C18    3 C21  C11  H18
CONECT      C11    3 C18  O25  C3
CONECT      O25    2 C11  H25
CONECT      C3     3 C12  C11  C4
CONECT      C4     3 C3   C6   C13
CONECT      C6     3 C4   C27  C15
CONECT      C27    3 C6   C29  H27
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C29  C28  H30
CONECT      C28    3 C30  C15  H28
CONECT      C15    3 C6   C28  C17
CONECT      C17    3 C15  C16  H17
CONECT      C16    3 C17  C13  H16
CONECT      C13    3 C4   C16  O26
CONECT      O26    2 C13  H26
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H7     1 C7
CONECT      H5     1 N5
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H25    1 O25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H26    1 O26
END   
HET    AB4             45
HETNAM     AB4 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENY
HETNAM   2 AB4 L]BENZENESULFONAMIDE
FORMUL      AB4    C22 H15 Cl2 N1 O4 S1

RESIDUE   AB5     29
CONECT      N      4 CA   H0A  H0B  H0C
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OT
CONECT      O      2 C    H4
CONECT      OT     1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   B    HE1  HE2
CONECT      B      4 CE   O2   O1   O3
CONECT      O2     2 B    H2
CONECT      O1     2 B    H1
CONECT      O3     2 B    H3
CONECT      H0A    1 N
CONECT      H0B    1 N
CONECT      H0C    1 N
CONECT      HA     1 CA
CONECT      H4     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      H3     1 O3
END   
HET    AB5             29
HETNAM     AB5 2(S)-AMINO-6-BORONOHEXANOIC ACID
FORMUL      AB5    C6 H16 B1 N1 O5

RESIDUE   AB6     80
CONECT      C11    4 C21  O11  O51  H11
CONECT      C12    4 C22  N12  C62  H12
CONECT      C21    4 C11  C31  N21  H21
CONECT      C22    4 C12  C32 H221 H222
CONECT      C23    3 C24  N12  O36
CONECT      C24    4 C23  C25  O28  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      C29    4 C30  O62 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      C31    4 C21  O31  C41  H3
CONECT      C32    4 C22  N32  C42  H32
CONECT      C33    4 C34  C35 H331 H332
CONECT      C34    4 C33  N35 H341 H342
CONECT      O11    2 C11  C42
CONECT      N21    3 C21 H211 H212
CONECT      O31    2 C31  H4
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H2
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61  H61
CONECT      N12    3 C12  C23  H5
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 C32  O11  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  H1
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C29  C62
CONECT      N31    3 C30  C35  H31
CONECT      C35    4 C33  N31 H11A H12A
CONECT      N35    3 C34 H351 H352
CONECT      O36    1 C23
CONECT      N27    3 C26 H271 H272
CONECT      O28    2 C24  H28
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H3     1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H4     1 O31
CONECT      H41    1 C41
CONECT      H2     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H61    1 O61
CONECT      H5     1 N12
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H1     1 O52
CONECT      H62    1 C62
CONECT      H31    1 N31
CONECT     H11A    1 C35
CONECT     H12A    1 C35
CONECT     H351    1 N35
CONECT     H352    1 N35
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H28    1 O28
END   
HET    AB6             80
HETNAM     AB6 (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-
HETNAM   2 AB6 DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL)
HETNAM   3 AB6 AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE
FORMUL      AB6    C21 H44 N6 O9

RESIDUE   AB7     16
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB  HGC1 HGC2 HGC3
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HGC3    1 CG
CONECT      HXT    1 OXT
END   
HET    AB7             16
HETNAM     AB7 ALPHA-AMINOBUTYRIC ACID
FORMUL      AB7    C4 H9 N1 O2

RESIDUE   AB8     91
CONECT      C88    4 O87 H881 H882 H883
CONECT      O87    2 C88  C79
CONECT      C79    3 O87  C80  C77
CONECT      C80    3 C79  O85  C81
CONECT      O85    2 C80  H85
CONECT      C81    3 C80  C83  H81
CONECT      C83    3 C81  C76  H83
CONECT      C77    3 C79  C76  H77
CONECT      C76    3 C83  C77  C73
CONECT      C73    4 C76  N1  H731 H732
CONECT      N1     3 C73  C2   C10
CONECT      C2     4 N1   C62  C4   H2
CONECT      C62    4 C2   C65 H621 H622
CONECT      C65    3 C62  N67  O66
CONECT      N67    3 C65  C69  H67
CONECT      C69    4 N67 H691 H692 H693
CONECT      O66    1 C65
CONECT      C4     4 C2   C7   H41  H42
CONECT      C7     4 C4   O9   C12  H7
CONECT      O9     2 C7   C10
CONECT      C10    3 N1   O9   O11
CONECT      O11    1 C10
CONECT      C12    4 C7   C15 H121 H122
CONECT      C15    4 C12  C18 H151 H152
CONECT      C18    4 C15  C20  C36  H18
CONECT      C20    4 C18  C31  C22  H20
CONECT      C31    3 C20  C32  C29
CONECT      C32    3 C31  C34  H32
CONECT      C34    3 C32  C36  H34
CONECT      C36    4 C18  C34  C38  H36
CONECT      C38    4 C36 H381 H382 H383
CONECT      C29    3 C31  C27  H29
CONECT      C27    4 C29  C42  C24  H27
CONECT      C42    4 C27 H421 H422 H423
CONECT      C24    4 C27  C22 H241 H242
CONECT      C22    4 C20  C24  O46  H22
CONECT      O46    2 C22  C47
CONECT      C47    3 O46  O48  C49
CONECT      O48    1 C47
CONECT      C49    4 C47  C58  C51  H49
CONECT      C58    4 C49 H581 H582 H583
CONECT      C51    4 C49  C54 H511 H512
CONECT      C54    4 C51 H541 H542 H543
CONECT     H881    1 C88
CONECT     H882    1 C88
CONECT     H883    1 C88
CONECT      H85    1 O85
CONECT      H81    1 C81
CONECT      H83    1 C83
CONECT      H77    1 C77
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT      H2     1 C2
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT      H67    1 N67
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H693    1 C69
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H29    1 C29
CONECT      H27    1 C27
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H22    1 C22
CONECT      H49    1 C49
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
END   
HET    AB8             91
HETSYN     AB8 LFA878; (S)-2-METHYL-BUTYRIC ACID (1S,3R,7S,8S,8AR)-8-{
HETSYN   2 AB8 2-[(4R,6R)-3-(4-HYDROXY-3-METHOXY-BENZYL)-4-METHYLCARBA
HETSYN   3 AB8 MOYLMETHYL-2-OXO-[1,3]OXAZINAN-6-YL]-ETHYL}-3,7-DIMETHY
HETSYN   4 AB8 L-1,2,3,7,8,8A-HEXAHYDRO-NAPHTHALEN-1-YL ESTER
HETNAM     AB8 (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)
HETNAM   2 AB8 -4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL
HETNAM   3 AB8 }ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1
HETNAM   4 AB8 -YL (2R)-2-METHYLBUTANOATE
FORMUL      AB8    C34 H48 N2 O7

RESIDUE   AB9     78
CONECT      C11    4 C21  O11  O51  H11
CONECT      C12    4 C22  N12  C62  H12
CONECT      C21    4 C11  C31  N21  H21
CONECT      C22    4 C12  C32 H221 H222
CONECT      C23    3 C24  N12  O36
CONECT      C24    4 C23  C25  O28  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      C29    4 C30  O62 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      C31    4 C21  O31  C41  H3
CONECT      C32    4 C22  N32  C42  H32
CONECT      C33    4 C35  N34 H331 H332
CONECT      C35    4 C33  N31 H351 H352
CONECT      O11    2 C11  C42
CONECT      N21    3 C21 H211 H212
CONECT      O31    2 C31  H4
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H2
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  N61 H611 H612
CONECT      N61    3 C61 H11A H12A
CONECT      N12    3 C12  C23  H5
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 C32  O11  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  H1
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C29  C62
CONECT      N31    3 C30  C35  H31
CONECT      N34    3 C33 H341 H342
CONECT      O36    1 C23
CONECT      N27    3 C26 H271 H272
CONECT      O28    2 C24  H28
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H3     1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H4     1 O31
CONECT      H41    1 C41
CONECT      H2     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H11A    1 N61
CONECT     H12A    1 N61
CONECT      H5     1 N12
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H1     1 O52
CONECT      H62    1 C62
CONECT      H31    1 N31
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H28    1 O28
END   
HET    AB9             78
HETNAM     AB9 (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINO
HETNAM   2 AB9 ETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D
HETNAM   3 AB9 -GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTA
HETNAM   4 AB9 NAMIDE
FORMUL      AB9    C20 H43 N7 O8

RESIDUE   ABA     16
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
END   
HET    ABA             16
HETNAM     ABA ALPHA-AMINOBUTYRIC ACID
FORMUL      ABA    C4 H9 N1 O2

RESIDUE   ABB     57
CONECT      N1     3 C54  C53  C1
CONECT      C54    4 N1   C51 H541 H542
CONECT      C53    4 N1   C52  CP  HC53
CONECT      C52    4 C53  C51 H521 H522
CONECT      C51    4 C54  C52  O1  HC51
CONECT      CP     3 C53  OP   N
CONECT      OP     1 CP
CONECT      N      3 CP   CA   H
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      O      1 C
CONECT      N5     2 C5   C61
CONECT      C5     3 N5   S5   C
CONECT      S5     2 C5   C62
CONECT      C61    3 N5   C62  C66
CONECT      C62    3 S5   C61  C63
CONECT      C63    3 C62  C64 HC63
CONECT      C64    3 C63  C65 HC64
CONECT      C65    3 C64  C66 HC65
CONECT      C66    3 C61  C65 HC66
CONECT      O1     2 C51  HO1
CONECT      C1     3 N1   C2   O2
CONECT      C2     4 C1  HC21 HC22 HC23
CONECT      O2     1 C1
CONECT      C      3 CA   O    C5
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     HC53    1 C53
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     HC51    1 C51
CONECT      H      1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT     HC63    1 C63
CONECT     HC64    1 C64
CONECT     HC65    1 C65
CONECT     HC66    1 C66
CONECT      HO1    1 O1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC23    1 C2
END   
HET    ABB             57
HETNAM     ABB (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-
HETNAM   2 ABB (2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDIN
HETNAM   3 ABB ECARBOXAMIDE
FORMUL      ABB    C20 H26 N6 O4 S1

RESIDUE   ABC    127
CONECT      C1G    4 C2G  O5G  O4H  H1G
CONECT      C2G    4 C1G  C3G  O2G  H2G
CONECT      C3G    4 C2G  C4G  O3G  H3G
CONECT      C4G    4 C3G  C5G  O4G  H4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G H6G1 H6G2 H6G3
CONECT      O5G    2 C1G  C5G
CONECT      O2G    2 C2G HO2G
CONECT      O3G    2 C3G HO3G
CONECT      O4G    2 C4G HO4G
CONECT      C1H    4 C2H  O5H  O4I  H1H
CONECT      C2H    4 C1H  C3H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    4 C4H  C6H  O5H  H5H
CONECT      C6H    4 C5H  O6H H6H1 H6H2
CONECT      O5H    2 C1H  C5H
CONECT      O2H    2 C2H HHO2
CONECT      O3H    2 C3H HHO3
CONECT      O4H    2 C1G  C4H
CONECT      O6H    2 C6H HHO6
CONECT      C1I    4 C2I  C7I  N1J  H1I
CONECT      C2I    4 C1I  C3I  O2I  H2I
CONECT      C3I    4 C2I  C4I  O3I  H3I
CONECT      C4I    4 C3I  C5I  O4I  H4I
CONECT      C5I    3 C4I  C6I  C7I
CONECT      C6I    4 C5I  O6I H6I1 H6I2
CONECT      C7I    3 C1I  C5I  H7I
CONECT      O2I    2 C2I HO2I
CONECT      O3I    2 C3I HO3I
CONECT      O4I    2 C1H  C4I
CONECT      O6I    2 C6I HO6I
CONECT      C1J    4 C2J  O5J  O4K  H1J
CONECT      C2J    4 C1J  C3J  O2J  H2J
CONECT      C3J    4 C2J  C4J  O3J  H3J
CONECT      C4J    4 C3J  C5J  N1J  H4J
CONECT      C5J    4 C4J  C6J  O5J  H5J
CONECT      C6J    4 C5J H6J1 H6J2 H6J3
CONECT      O5J    2 C1J  C5J
CONECT      O2J    2 C2J HO2J
CONECT      O3J    2 C3J HO3J
CONECT      N1J    3 C1I  C4J  HN1
CONECT      C1K    4 C2K  O5K  O4L  H1K
CONECT      C2K    4 C1K  C3K  O2K  H2K
CONECT      C3K    4 C2K  C4K  O3K  H3K
CONECT      C4K    4 C3K  C5K  O4K  H4K
CONECT      C5K    4 C4K  C6K  O5K  H5K
CONECT      C6K    4 C5K  O6K H6K1 H6K2
CONECT      O5K    2 C1K  C5K
CONECT      O2K    2 C2K HO2K
CONECT      O3K    2 C3K HO3K
CONECT      O4K    2 C1J  C4K
CONECT      O6K    2 C6K HO6K
CONECT      C1L    4 C2L  O5L  O1L  H1L
CONECT      C2L    4 C1L  C3L  O2L  H2L
CONECT      C3L    4 C2L  C4L  O3L  H3L
CONECT      C4L    4 C3L  C5L  O4L  H4L
CONECT      C5L    4 C4L  C6L  O5L  H5L
CONECT      C6L    4 C5L H6L1 H6L2 H6L3
CONECT      O5L    2 C1L  C5L
CONECT      O2L    2 C2L HO2L
CONECT      O3L    2 C3L HO3L
CONECT      O4L    2 C1K  C4L
CONECT      O1L    2 C1L HO1L
CONECT      H1G    1 C1G
CONECT      H2G    1 C2G
CONECT      H3G    1 C3G
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT     H6G3    1 C6G
CONECT     HO2G    1 O2G
CONECT     HO3G    1 O3G
CONECT     HO4G    1 O4G
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H5H    1 C5H
CONECT     H6H1    1 C6H
CONECT     H6H2    1 C6H
CONECT     HHO2    1 O2H
CONECT     HHO3    1 O3H
CONECT     HHO6    1 O6H
CONECT      H1I    1 C1I
CONECT      H2I    1 C2I
CONECT      H3I    1 C3I
CONECT      H4I    1 C4I
CONECT     H6I1    1 C6I
CONECT     H6I2    1 C6I
CONECT      H7I    1 C7I
CONECT     HO2I    1 O2I
CONECT     HO3I    1 O3I
CONECT     HO6I    1 O6I
CONECT      H1J    1 C1J
CONECT      H2J    1 C2J
CONECT      H3J    1 C3J
CONECT      H4J    1 C4J
CONECT      H5J    1 C5J
CONECT     H6J1    1 C6J
CONECT     H6J2    1 C6J
CONECT     H6J3    1 C6J
CONECT     HO2J    1 O2J
CONECT     HO3J    1 O3J
CONECT      HN1    1 N1J
CONECT      H1K    1 C1K
CONECT      H2K    1 C2K
CONECT      H3K    1 C3K
CONECT      H4K    1 C4K
CONECT      H5K    1 C5K
CONECT     H6K1    1 C6K
CONECT     H6K2    1 C6K
CONECT     HO2K    1 O2K
CONECT     HO3K    1 O3K
CONECT     HO6K    1 O6K
CONECT      H1L    1 C1L
CONECT      H2L    1 C2L
CONECT      H3L    1 C3L
CONECT      H4L    1 C4L
CONECT      H5L    1 C5L
CONECT     H6L1    1 C6L
CONECT     H6L2    1 C6L
CONECT     H6L3    1 C6L
CONECT     HO2L    1 O2L
CONECT     HO3L    1 O3L
CONECT     HO1L    1 O1L
END   
HET    ABC            127
HETNAM     ABC MODIFIED ACARBOSE HEXASACCHARIDE
FORMUL      ABC    C37 H63 N1 O26

RESIDUE   ABD    129
CONECT      C1L    4 O1L  C2L  O5L  H1L
CONECT      O1L    2 C1L HO1L
CONECT      C2L    4 C1L  O2L  C3L  H2L
CONECT      O2L    2 C2L HO2L
CONECT      C3L    4 C2L  O3L  C4L  H3L
CONECT      O3L    2 C3L HO3L
CONECT      C4L    4 C3L  C5L  O4L  H4L
CONECT      C5L    4 C4L  O5L  C6L  H5L
CONECT      O5L    2 C1L  C5L
CONECT      C6L    4 C5L  O6L H6L1 H6L2
CONECT      O6L    2 C6L HO6L
CONECT      O4L    2 C4L  C1K
CONECT      C1K    4 O4L  C2K  O5K  H1K
CONECT      C2K    4 C1K  O2K  C3K  H2K
CONECT      O2K    2 C2K HO2K
CONECT      C3K    4 C2K  O3K  C4K  H3K
CONECT      O3K    2 C3K HO3K
CONECT      C4K    4 C3K  C5K  O4K  H4K
CONECT      C5K    4 C4K  O5K  C6K  H5K
CONECT      O5K    2 C1K  C5K
CONECT      C6K    4 C5K  O6K H6K1 H6K2
CONECT      O6K    2 C6K HO6K
CONECT      O4K    2 C4K  C1J
CONECT      C1J    4 O4K  C2J  O5J  H1J
CONECT      C2J    4 C1J  O2J  C3J  H2J
CONECT      O2J    2 C2J HO2J
CONECT      C3J    4 C2J  O3J  C4J  H3J
CONECT      O3J    2 C3J HO3J
CONECT      C4J    4 C3J  C5J  N1J  H4J
CONECT      C5J    4 C4J  O5J  C6J  H5J
CONECT      O5J    2 C1J  C5J
CONECT      C6J    4 C5J H6J1 H6J2 H6J3
CONECT      N1J    3 C4J  C1I HN1J
CONECT      C1I    4 N1J  C2I  O5I  H1I
CONECT      C2I    4 C1I  O2I  C3I  H2I
CONECT      O2I    2 C2I HO2I
CONECT      C3I    4 C2I  O3I  C4I  H3I
CONECT      O3I    2 C3I HO3I
CONECT      C4I    4 C3I  C5I  O4I  H4I
CONECT      C5I    4 C4I  O5I  C6I  H5I
CONECT      O5I    2 C1I  C5I
CONECT      C6I    4 C5I  O6I H6I1 H6I2
CONECT      O6I    2 C6I HO6I
CONECT      O4I    2 C4I  C1H
CONECT      C1H    4 O4I  C2H  O5H  H1H
CONECT      C2H    4 C1H  O2H  C3H  H2H
CONECT      O2H    2 C2H HO2H
CONECT      C3H    4 C2H  O3H  C4H  H3H
CONECT      O3H    2 C3H HO3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    4 C4H  O5H  C6H  H5H
CONECT      O5H    2 C1H  C5H
CONECT      C6H    4 C5H  O6H H6H1 H6H2
CONECT      O6H    2 C6H HO6H
CONECT      O4H    2 C4H  C1G
CONECT      C1G    4 O4H  C2G  O5G  H1G
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C2G HO2G
CONECT      C3G    4 C2G  O3G  C4G  H3G
CONECT      O3G    2 C3G HO3G
CONECT      C4G    4 C3G  O4G  C5G  H4G
CONECT      O4G    2 C4G HOG4
CONECT      C5G    4 C4G  O5G  C6G  H5G
CONECT      O5G    2 C1G  C5G
CONECT      C6G    4 C5G  O6G H6G1 H6G2
CONECT      O6G    2 C6G HO6G
CONECT      H1L    1 C1L
CONECT     HO1L    1 O1L
CONECT      H2L    1 C2L
CONECT     HO2L    1 O2L
CONECT      H3L    1 C3L
CONECT     HO3L    1 O3L
CONECT      H4L    1 C4L
CONECT      H5L    1 C5L
CONECT     H6L1    1 C6L
CONECT     H6L2    1 C6L
CONECT     HO6L    1 O6L
CONECT      H1K    1 C1K
CONECT      H2K    1 C2K
CONECT     HO2K    1 O2K
CONECT      H3K    1 C3K
CONECT     HO3K    1 O3K
CONECT      H4K    1 C4K
CONECT      H5K    1 C5K
CONECT     H6K1    1 C6K
CONECT     H6K2    1 C6K
CONECT     HO6K    1 O6K
CONECT      H1J    1 C1J
CONECT      H2J    1 C2J
CONECT     HO2J    1 O2J
CONECT      H3J    1 C3J
CONECT     HO3J    1 O3J
CONECT      H4J    1 C4J
CONECT      H5J    1 C5J
CONECT     H6J1    1 C6J
CONECT     H6J2    1 C6J
CONECT     H6J3    1 C6J
CONECT     HN1J    1 N1J
CONECT      H1I    1 C1I
CONECT      H2I    1 C2I
CONECT     HO2I    1 O2I
CONECT      H3I    1 C3I
CONECT     HO3I    1 O3I
CONECT      H4I    1 C4I
CONECT      H5I    1 C5I
CONECT     H6I1    1 C6I
CONECT     H6I2    1 C6I
CONECT     HO6I    1 O6I
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT     HO2H    1 O2H
CONECT      H3H    1 C3H
CONECT     HO3H    1 O3H
CONECT      H4H    1 C4H
CONECT      H5H    1 C5H
CONECT     H6H1    1 C6H
CONECT     H6H2    1 C6H
CONECT     HO6H    1 O6H
CONECT      H1G    1 C1G
CONECT      H2G    1 C2G
CONECT     HO2G    1 O2G
CONECT      H3G    1 C3G
CONECT     HO3G    1 O3G
CONECT      H4G    1 C4G
CONECT     HOG4    1 O4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT     HO6G    1 O6G
END   
HET    ABD            129
HETNAM     ABD ACARBOSE DERIVED HEXASACCHARIDE
FORMUL      ABD    C36 H63 N1 O29

RESIDUE   ABE     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    ABE             22
HETNAM     ABE ABEQUOSE
FORMUL      ABE    C6 H12 O4

RESIDUE   ABF     25
CONECT      C1'    4 O1'  C2'  O1   H1'
CONECT      O1'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 O1'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P'
CONECT      P'     4 O5'  O1X  O2X  O3X
CONECT      O1X    1 P'
CONECT      O2X    2 P'   HO'
CONECT      O3X    2 P'   HOA
CONECT      O1     2 C1'  H1
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HO'    1 O2X
xxCONECT      HOA    1 O3X
CONECT      H1     1 O1
END   
HET    ABF             25
HETNAM     ABF BETA-D-ARABINOFURANOSE-5'-PHOSPHATE
FORMUL      ABF    C5 H11 O8 P1

RESIDUE   ABG     49
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H2G
CONECT      O3G    2 PG   H3G
CONECT      C3B    4 PG   PB  H3B2 H3B1
CONECT      PB     4 C3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H62  H61
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' H2O1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' H3O1
xxCONECT      H2G    1 O2G
xxCONECT      H3G    1 O3G
CONECT     H3B2    1 C3B
CONECT     H3B1    1 C3B
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2O1    1 O2'
CONECT      H3'    1 C3'
CONECT     H3O1    1 O3'
END   
HET    ABG             49
HETNAM     ABG ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE
FORMUL      ABG    C11 H18 N5 O12 P3

RESIDUE   ABH     28
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   O    OT
CONECT      O      1 C
CONECT      OT     2 C   HOT1
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   CE  HCD1 HCD2
CONECT      CE     4 CD   B   HCE1 HCE2
CONECT      B      4 CE   O2   O1   O3
CONECT      O2     2 B    HO2
CONECT      O1     2 B    HO1
CONECT      O3     2 B    HO3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HCA    1 CA
CONECT     HOT1    1 OT
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
END   
HET    ABH             28
HETNAM     ABH 2(S)-AMINO-6-BORONOHEXANOIC ACID
FORMUL      ABH    C6 H15 B1 N1 O5 1-

RESIDUE   ABI     21
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 N3   N4   HC8
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT      HC8    1 C8
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN4    1 N4
END   
HET    ABI             21
HETNAM     ABI 5-AMIDINO-BENZIMIDAZOLE
FORMUL      ABI    C8 H9 N4 1+

RESIDUE   ABK     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C1   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   FG1  FG2  HG
CONECT      FG1    1 CG
CONECT      FG2    1 CG
CONECT      O12    1 C1
CONECT      C2     3 O21  O22  C1
CONECT      O21    2 C2   HO2
CONECT      O22    1 C2
CONECT      C1     3 CA   O12  C2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HO2    1 O21
END   
HET    ABK             18
HETNAM     ABK 3-AMINO-5,5-DI-FLUORO-2-KETO-PENTAN-1-OIC ACID
FORMUL      ABK    C5 H7 F2 N1 O3

RESIDUE   ABL     46
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   N5   C4   H5
CONECT      N5     3 C5   C1   HN5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1A
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 N5   C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      C1A    4 O4   C2A  O5A  H1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A H2AO
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A H3AO
CONECT      C4A    4 C3A  O4A  C5A  H4A
CONECT      O4A    2 C4A H4AO
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O6A    2 C6A H6AO
CONECT      O5A    2 C1A  C5A
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT     H2AO    1 O2A
CONECT      H3A    1 C3A
CONECT     H3AO    1 O3A
CONECT      H4A    1 C4A
CONECT     H4AO    1 O4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6AO    1 O6A
END   
HET    ABL             46
HETSYN     ABL 5-AMINO-5-DEOXY-CELLOBIONO-1,5-LACTAM
HETNAM     ABL 6-HYDROXYMETHYL-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TET
HETNAM   2 ABL RAHYDRO-PYRAN-2-YLOXY)-PIPERIDINE-2,3,4-TRIOL
FORMUL      ABL    C12 H23 N1 O10

RESIDUE   ABM     39
CONECT      P      4 CM   O2P  O3P  O5'
CONECT      CM     4 P    HM1  HM2  HM3
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ABM             39
HETSYN     ABM ALPHA-METHYLENE ADENOSINE MONOPHOSPHATE
HETNAM     ABM METHYL PHOSPHONIC ACID ADENOSINE ESTER
FORMUL      ABM    C11 H16 N5 O6 P1

RESIDUE   ABN     17
CONECT      N      3 C    HN1  HN2
CONECT      C      4 N    C1   H1   H2A
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    ABN             17
HETNAM     ABN BENZYLAMINE
FORMUL      ABN    C7 H9 N1

RESIDUE   ABO     43
CONECT      C18    4 O17 H181 H182 H183
CONECT      O17    2 C18  C12
CONECT      C12    3 O17  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C13    3 C12  O16  C14
CONECT      O16    2 C13  H16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C10  H15
CONECT      C10    3 C11  C15  C8
CONECT      C8     3 C10  C9   C7
CONECT      C9     3 C8   C4   H9
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   C2
CONECT      C4     3 C9   C5   N3
CONECT      N3     3 C4   N1   H3
CONECT      N1     2 N3   C2
CONECT      C2     3 C5   N1   C19
CONECT      C19    3 C2   N21  N20
CONECT      N21    3 C19  C22  H21
CONECT      C22    3 N21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  N20
CONECT      N20    2 C19  C23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H11    1 C11
CONECT      H16    1 O16
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H21    1 N21
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
END   
HET    ABO             43
HETNAM     ABO 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYP
HETNAM   2 ABO HENOL
FORMUL      ABO    C21 H16 N4 O2

RESIDUE   ABP     42
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   BR8  N7
CONECT      BR8    1 C8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ABP             42
HETNAM     ABP 8-BROMOADENOSINE-5'-DIPHOSPHATE
FORMUL      ABP    C10 H14 Br1 N5 O10 P2

RESIDUE   ABR     53
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   CB   H6
CONECT      CA     4 OA   CB   CS6  HA
CONECT      OA     2 CA   HOA
CONECT      CB     4 N6   CA   HB1  HB2
CONECT      CS6    3 CA   CS1  CS5
CONECT      CS1    3 CS6  CS2  HS1
CONECT      CS5    3 CS6  CS4  HS5
CONECT      CS2    3 CS1  CS3  HS2
CONECT      CS4    3 CS5  CS3  HS4
CONECT      CS3    3 CS2  CS4  HS3
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H6     1 N6
CONECT      HA     1 CA
CONECT      HOA    1 OA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HS1    1 CS1
CONECT      HS5    1 CS5
CONECT      HS2    1 CS2
CONECT      HS4    1 CS4
CONECT      HS3    1 CS3
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    ABR             53
HETNAM     ABR (R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MO
HETNAM   2 ABR NOPHOSPHATE
FORMUL      ABR    C18 H22 N5 O7 P1

RESIDUE   ABS     53
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   CB   H6
CONECT      CA     4 OA   CB   CS6  HA
CONECT      OA     2 CA   HOA
CONECT      CB     4 N6   CA   HB1  HB2
CONECT      CS6    3 CA   CS1  CS5
CONECT      CS1    3 CS6  CS2  HS1
CONECT      CS5    3 CS6  CS4  HS5
CONECT      CS2    3 CS1  CS3  HS2
CONECT      CS4    3 CS5  CS3  HS4
CONECT      CS3    3 CS2  CS4  HS3
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H6     1 N6
CONECT      HA     1 CA
CONECT      HOA    1 OA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HS1    1 CS1
CONECT      HS5    1 CS5
CONECT      HS2    1 CS2
CONECT      HS4    1 CS4
CONECT      HS3    1 CS3
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    ABS             53
HETNAM     ABS (S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MO
HETNAM   2 ABS NOPHOSPHATE
FORMUL      ABS    C18 H22 N5 O7 P1

RESIDUE   ABT     48
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  B1A  O2A  O5'
CONECT      B1A    2 PA   HBA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  N3'  H3'
CONECT      N3'    2 C3'  N4'
CONECT      N4'    2 N3'  N5'
CONECT      N5'    1 N4'
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
CONECT      HBA    1 B1A
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
END   
HET    ABT             48
HETNAM     ABT 3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO TRIPHOSPHAT
HETNAM   2 ABT E
FORMUL      ABT    C10 H17 B1 N5 O12 P3

RESIDUE   ABU     16
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
END   
HET    ABU             16
HETSYN     ABU GAMMA(AMINO)-BUTYRIC ACID
HETNAM     ABU GAMMA-AMINO-BUTANOIC ACID
FORMUL      ABU    C4 H9 N1 O2

RESIDUE   ABW     44
CONECT      C1     4 C13  C4   C14  H1
CONECT      C13    4 C1   O6   C8   H13
CONECT      O6     2 C13  C3
CONECT      C3     4 O6   C4   C5   H3
CONECT      C4     4 C1   C3   H41  H42
CONECT      C5     3 C3   O1   O2
CONECT      O1     2 C5   HO1
CONECT      O2     1 C5
CONECT      N2     3 C6   C8   HN2
CONECT      C6     3 N2   C7   O4
CONECT      C7     4 C6   H71  H72  H73
CONECT      O4     1 C6
CONECT      C8     4 C13  N2   C2   H8
CONECT      C2     4 C8   C9   H21  H22
CONECT      C9     4 C2   C10  C15  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C15    4 C9  H151 H152 H153
CONECT      C14    3 C1   O3   O5
CONECT      O3     1 C14
CONECT      O5     2 C14  C16
CONECT      C16    4 O5  H161 H162 H163
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    ABW             44
HETNAM     ABW 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4-DIDEO
HETNAM   2 ABW XY-4-(METHOXYCARBONYL)PENTONIC ACID
FORMUL      ABW    C14 H23 N1 O6

RESIDUE   ABX     45
CONECT      C1     4 C2   C4   C13  H1
CONECT      C2     4 C1   N1   C8   H2
CONECT      N1     3 C2   C3   HN1
CONECT      C3     4 N1   C4   C5   H3
CONECT      C4     4 C1   C3   H41  H42
CONECT      C5     3 C3   O1   O2
CONECT      O1     2 C5   HO1
CONECT      O2     1 C5
CONECT      N2     3 C6   C8   HN2
CONECT      C6     3 N2   C7   O3
CONECT      C7     4 C6   H71  H72  H73
CONECT      O3     1 C6
CONECT      C8     4 C2   N2   C9   H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 C1   O4   O5
CONECT      O4     1 C13
CONECT      O5     2 C13  C14
CONECT      C14    4 O5  H141 H142 H143
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    ABX             45
HETNAM     ABX 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PR
HETNAM   2 ABX OLINE
FORMUL      ABX    C14 H24 N2 O5

RESIDUE   ABY     51
CONECT      C7'    4 O4' H7'1 H7'2 H7'3
CONECT      O4'    2 C7'  C4'
CONECT      C4'    3 O4'  C5'  C3'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C5'  C1'  H6'
CONECT      C1'    3 C6'  C2'  C'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C'     4 C1'  SG2  H'1  H'2
CONECT      SG2    2 C'   CB2
CONECT      CB2    4 SG2  CA2 HB21 HB22
CONECT      CA2    4 CB2  N2   C2   HA2
CONECT      N2     3 CA2  CD1  HN2
CONECT      CD1    3 N2   OE1  CG1
CONECT      OE1    1 CD1
CONECT      CG1    4 CD1  CB1 HG11 HG12
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    4 CB1  N1  HA11 HA12
CONECT      N1     3 CA1 HN11 HN12
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HA2    1 CA2
CONECT      HN2    1 N2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
END   
HET    ABY             51
HETNAM     ABY N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYC
HETNAM   2 ABY INE
FORMUL      ABY    C17 H25 N3 O5 S1

RESIDUE   ABZ     41
CONECT      C1     3 C7   C2   C6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C2     3 C1   C3   C25
CONECT      N10    3 C3   C26  H10
CONECT      C3     3 C2   N10  C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL
CONECT      C25    3 C2   C26  H25
CONECT      C8     3 C7   N1   N3
CONECT      N1     2 C8   C9
CONECT      C9     3 N1   N5   N2
CONECT      N5     3 C9   C11  HN5
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   N4   N3
CONECT      N4     3 C10 HN41 HN42
CONECT      N3     2 C8   C10
CONECT      C11    3 N5   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    2 C14  N6
CONECT      N6     1 C17
CONECT      C26    3 N10  C25  H26
CONECT      CL     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 N10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H25    1 C25
CONECT      HN5    1 N5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H26    1 C26
END   
HET    ABZ             41
HETNAM     ABZ 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIA
HETNAM   2 ABZ ZIN-2-YLAMINO]-BENZONITRILE
FORMUL      ABZ    C19 H14 Cl1 N7

RESIDUE   AC0     17
CONECT      O1     1 C7
CONECT      C7     3 O1   C8   C1
CONECT      C8     4 C7   H81  H82  H83
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    AC0             17
HETSYN     AC0 ACETOPHENONE
HETNAM     AC0 1-PHENYLETHANONE
FORMUL      AC0    C8 H8 O1

RESIDUE   AC1     45
CONECT      C1     4 C2   O5   O1   H1
CONECT      O2     2 C2   HO2
CONECT      C2     4 C1   O2   C3A  HC2
CONECT      C4     4 C3B  O4   C5B  HC4
CONECT      C3A    4 C2   O3A  C4A HCA3
CONECT      O3A    2 C3A HOA3
CONECT      C4A    4 C3A  N4A  C5A HCA4
CONECT      N4A    3 C4A  C1B  HN4
CONECT      C5A    4 C4A  O5   C6A HCA5
CONECT      O5     2 C1   C5A
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      C1B    4 N4A  C2B  C7B HCB1
CONECT      C2B    4 C1B  O2B  C3B HCB2
CONECT      O2B    2 C2B HO2B
CONECT      C3B    4 C4   C2B  O3B HCB3
CONECT      O3B    2 C3B HOB3
CONECT      O4     2 C4   HO4
CONECT      C5B    3 C4   C7B  C6B
CONECT      C7B    3 C1B  C5B  HC7
CONECT      C6B    4 C5B  O6B HC61 HC62
CONECT      O6B    2 C6B HO6B
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT     HCA3    1 C3A
CONECT     HOA3    1 O3A
CONECT     HCA4    1 C4A
CONECT      HN4    1 N4A
CONECT     HCA5    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     HCB1    1 C1B
CONECT     HCB2    1 C2B
CONECT     HO2B    1 O2B
CONECT     HCB3    1 C3B
CONECT     HOB3    1 O3B
CONECT      HO4    1 O4
CONECT      HC7    1 C7B
CONECT     HC61    1 C6B
CONECT     HC62    1 C6B
CONECT     HO6B    1 O6B
CONECT      HO1    1 O1
END   
HET    AC1             45
HETSYN     AC1 N-[4-HYDROXYMETHYL-CYCLOHEXAN-6-YL-1,2,3-TRIOL]-4,6-DID
HETSYN   2 AC1 EOXY-4-AMINOGLUCOPYRANOSIDE
HETNAM     AC1 6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX-2
HETNAM   2 AC1 -ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL
FORMUL      AC1    C13 H23 N1 O8

RESIDUE   AC2     27
CONECT      C3'    4 O3'  C2' H3'1 H3'2
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O1' H2'1 H2'2
CONECT      O1'    2 C2'  C1'
CONECT      C1'    4 O1'  N9  H1'1 H1'2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     HO'3    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AC2             27
HETNAM     AC2 9-HYROXYETHOXYMETHYLGUANINE
FORMUL      AC2    C8 H11 N5 O3

RESIDUE   AC4     37
CONECT      O5     1 C6
CONECT      C6     3 O5   N2   C3A
CONECT      N2     3 C6   H11  H12
CONECT      C3A    3 C6   C7A  N1
CONECT      C7A    3 C3A  N3   N
CONECT      N3     3 C7A  H9   H10
CONECT      N1     2 C3A  C5
CONECT      C5     3 N1   N    H13
CONECT      N      3 C7A  C5   C1
CONECT      C1     4 N    C2   O    H2
CONECT      C2     4 C1   C3   O1   H3
CONECT      C3     4 C2   O2   C    H4
CONECT      O2     2 C3   H5
CONECT      O1     2 C2   H1
CONECT      O      2 C1   C
CONECT      C      4 C3   O    C4   H6
CONECT      C4     4 C    O3   H7   H8
CONECT      O3     2 C4   P
CONECT      P      4 O3   OP1  O4   OP2
CONECT      OP1    1 P
CONECT      O4     2 P    H14
CONECT      OP2    2 P    H15
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H13    1 C5
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 O2
CONECT      H1     1 O1
CONECT      H6     1 C
CONECT      H7     1 C4
CONECT      H8     1 C4
xxCONECT      H14    1 O4
xxCONECT      H15    1 OP2
END   
HET    AC4             37
HETSYN     AC4 AICAR
HETNAM     AC4 AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE
FORMUL      AC4    C9 H15 N4 O8 P1

RESIDUE   AC5     20
CONECT      N      3 CA   H    HN2
CONECT      O      1 C
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 O    CA   OXT
CONECT      CB1    4 CA   CG1 HB11 HB12
CONECT      CB2    4 CA   CG2 HB21 HB22
CONECT      OXT    2 C    HXT
CONECT      CG1    4 CB1  CG2 HG11 HG12
CONECT      CG2    4 CB2  CG1 HG21 HG22
CONECT      H      1 N
CONECT      HN2    1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HXT    1 OXT
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
END   
HET    AC5             20
HETSYN     AC5 CYCLO-LEUCINE
HETNAM     AC5 1-AMINOCYCLOPENTANECARBOXYLIC ACID
FORMUL      AC5    C6 H11 N1 O2

RESIDUE   AC6     18
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      O2     1 C7
CONECT      C7     3 C4   O2   C8
CONECT      C8     4 C7   H81  H82  H83
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    AC6             18
HETNAM     AC6 P-HYDROXYACETOPHENONE
FORMUL      AC6    C8 H8 O2

RESIDUE   AC9     43
CONECT      O1     2 CR   C1
CONECT      O2     2 CR   C3
CONECT      O3     2 CR   C6
CONECT      O4     2 CR   C8
CONECT      O5     2 CR   C11
CONECT      O6     2 CR   C13
CONECT      C1     3 O1   C2   C4
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 O2   C2   C5
CONECT      C4     4 C1   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      C6     3 O3   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O4   C7   C10
CONECT      C9     4 C6   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    3 O5   C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 O6   C12  C15
CONECT      C14    4 C11 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    AC9             43
HETNAM     AC9 TRISACETYLACETONATOCHROMIUM(III)
FORMUL      AC9    C15 H21 Cr1 O6

RESIDUE   ACA     22
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N6   H61  H62
CONECT      N6     3 C6  HN61 HN62
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    ACA             22
HETSYN     ACA AMINOCAPROIC ACID
HETNAM     ACA 6-AMINOHEXANOIC ACID
FORMUL      ACA    C6 H13 N1 O2

RESIDUE   ACB     19
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C    C4   H3
CONECT      C      3 C3   O    OXT
CONECT      O      1 C
CONECT      C4     4 C3   H41  H42  H43
CONECT      OXT    2 C    HXT
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HXT    1 OXT
END   
HET    ACB             19
HETSYN     ACB D-METHYL ASPARTIC ACID
HETNAM     ACB 3-METHYL-ASPARTIC ACID
FORMUL      ACB    C5 H9 N1 O4

RESIDUE   ACC     48
CONECT      C1     3 N2   C3   O6
CONECT      N2     3 C1   C4   H2
CONECT      C3     4 C1   N7   C35  H3
CONECT      C4     4 N2   C5   C23  H4
CONECT      C5     4 C4   S41  H52  H51
CONECT      O6     1 C1
CONECT      N7     3 C3   C8   H7
CONECT      C8     3 N7   C9   O27
CONECT      C9     4 C8   C10  H92  H91
CONECT      C10    4 C9   C13 H102 H101
CONECT      C13    4 C10  C16 H132 H131
CONECT      C16    4 C13  N19  C20  H16
CONECT      N19    4 C16 H193 H192 H191
CONECT      C20    3 C16  O21  O22
CONECT      O21    2 C20  H21
CONECT      O22    1 C20
CONECT      C23    3 C4   O25  O26
CONECT      O25    2 C23  H25
CONECT      O26    1 C23
CONECT      O27    1 C8
CONECT      C35    4 C3   S37 H352 H351
CONECT      S37    2 C35  H37
CONECT      S41    2 C5   C42
CONECT      C42    4 S41 H423 H422 H421
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H7     1 N7
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H16    1 C16
CONECT     H193    1 N19
CONECT     H192    1 N19
CONECT     H191    1 N19
xxCONECT      H21    1 O21
xxCONECT      H25    1 O25
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT      H37    1 S37
CONECT     H423    1 C42
CONECT     H422    1 C42
CONECT     H421    1 C42
END   
HET    ACC             48
HETNAM     ACC N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-MET
HETNAM   2 ACC HYLCYSTEINE
FORMUL      ACC    C13 H24 N3 O6 S2 1+

RESIDUE   ACD     54
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO2    1 O2
END   
HET    ACD             54
HETNAM     ACD ARACHIDONIC ACID
FORMUL      ACD    C20 H32 O2

RESIDUE   ACE      7
CONECT      C      3 O    CH3  H
CONECT      O      1 C
CONECT      CH3    4 C    H1   H2   H3
CONECT      H      1 C
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
END   
HET    ACE              7
HETNAM     ACE ACETYL GROUP
FORMUL      ACE    C2 H4 O1

RESIDUE   ACF     50
CONECT      C1     3 C2   O3   N8
CONECT      C2     4 C1   C4   N7   H2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C9   N7   H6
CONECT      C9     4 C6   O11  H91  H92
CONECT      O3     1 C1
CONECT      N7     3 C2   C6   HN7
CONECT      N8     3 C1   C17  C20
CONECT      C10    3 O11  C12  C16
CONECT      O11    2 C9   C10
CONECT      C12    3 C10  C13 CL23
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C24
CONECT      C16    3 C10  C15  H16
CONECT      C17    4 N8   C18  C21  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 N8   C19 H201 H202
CONECT      C21    4 C17  N22 H211 H212
CONECT      N22    3 C21 H221 H222
CONECT      C24    3 C15  O25  O26
CONECT     CL23    1 C12
CONECT      O25    1 C24
CONECT      O26    2 C24 HO26
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN7    1 N7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 N22
CONECT     H222    1 N22
xxCONECT     HO26    1 O26
END   
HET    ACF             50
HETNAM     ACF 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CAR
HETNAM   2 ACF BONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID
FORMUL      ACF    C18 H24 Cl1 N3 O4

RESIDUE   ACG    107
CONECT      C1A    4 C2A  C7A  N4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      C7A    3 C1A  C5A  H7A
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A  C1E
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 C2B  O5B  O4C  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  N4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      N4B    3 C1A  C4B  HN4
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O5B    2 C1B  C5B
CONECT      C1C    4 C2C  O5C  O4D  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C1B  C4C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      C1D    4 C2D  O1D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O1D    2 C1D HOD1
CONECT      O2D    2 C2D HOD2
CONECT      O3D    2 C3D HOD3
CONECT      O4D    2 C1C  C4D
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HOD6
CONECT      C1E    4 O4A  C2E  O5E  H1E
CONECT      C2E    4 C1E  C3E  O2E  H2E
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 C3E  C5E  O4E  H4E
CONECT      C5E    4 C4E  C6E  O5E  H5E
CONECT      C6E    4 C5E H6E1 H6E2 H6E3
CONECT      O2E    2 C2E HOE2
CONECT      O3E    2 C3E HOE3
CONECT      O4E    2 C4E HOE4
CONECT      O5E    2 C1E  C5E
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H7A    1 C7A
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT      HN4    1 N4B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC6    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HOD1    1 O1D
CONECT     HOD2    1 O2D
CONECT     HOD3    1 O3D
CONECT     HOD6    1 O6D
CONECT      H1E    1 C1E
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     H6E3    1 C6E
CONECT     HOE2    1 O2E
CONECT     HOE3    1 O3E
CONECT     HOE4    1 O4E
END   
HET    ACG            107
HETNAM     ACG MODIFIED ACARBOSE PENTASACCHARIDE
FORMUL      ACG    C31 H53 N1 O22

RESIDUE   ACH     26
CONECT      N1     4 C2   C8   C9   C10
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   O7   C6
CONECT      O7     1 C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C8     4 N1   H81  H82  H83
CONECT      C9     4 N1   H91  H92  H93
CONECT      C10    4 N1  H101 H102 H103
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    ACH             26
HETNAM     ACH ACETYLCHOLINE
FORMUL      ACH    C7 H16 N1 O2 1+

RESIDUE   ACI     25
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C1   C5   H7
CONECT      N1     3 C1  HN11 HN12
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    ACI             25
HETNAM     ACI 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL
FORMUL      ACI    C7 H13 N1 O4

RESIDUE   ACJ     31
CONECT      O3     1 C11
CONECT      C11    3 O3   O2   C10
CONECT      O2     2 C11  H2
CONECT      C9     3 C8   C10  H9
CONECT      C14    3 N1   C13  C10
CONECT      C8     3 C9   C12  O1
CONECT      N1     3 C14  O5   O4
CONECT      C13    3 C14  C12  H13
CONECT      O5     1 N1
CONECT      C12    3 C8   C13  H12
CONECT      O1     2 C8   C7
CONECT      C7     3 O1   C6   C4
CONECT      O4     1 N1
CONECT      C6     3 C7   C5   H6
CONECT      C10    3 C11  C9   C14
CONECT      C4     3 C7   CL1  C3
CONECT      C5     3 C6   C2   H5
CONECT      C2     3 C5   C3   C1
CONECT      CL1    1 C4
CONECT      C3     3 C4   C2   H3
CONECT      C1     4 C2   F1   F2   F3
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      H2     1 O2
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
END   
HET    ACJ             31
HETNAM     ACJ 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC 
HETNAM   2 ACJ ACID
FORMUL      ACJ    C14 H7 Cl1 F3 N1 O5

RESIDUE   ACK     34
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    HO1
CONECT      O2P    2 P    C2'
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  C2'  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3' H3'1 H3'2
CONECT      O3'    2 C3'  H3'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C2'    4 O2P  C5'  C1'  H2'
xxCONECT      HO1    1 O1P
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT      H2'    1 C2'
END   
HET    ACK             34
HETNAM     ACK (3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-(HYDROXYMET
HETNAM   2 ACK HYL)TETRAHYDROFURO[3,4-D][1,3,2]DIOXAPHOSPHOL-2-OL 2-OX
HETNAM   3 ACK IDE
FORMUL      ACK    C10 H12 N5 O6 P1

RESIDUE   ACL     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    CL   HM1  HM2
CONECT      CL     1 CM
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    ACL             28
HETNAM     ACL DEOXY-CHLOROMETHYL-ARGININE
FORMUL      ACL    C7 H15 Cl1 N4 O1

RESIDUE   ACM      9
CONECT      C1     3 O    N    C2
CONECT      O      1 C1
CONECT      N      3 C1   HN1  HN2
CONECT      C2     4 C1   H21  H22  H23
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ACM              9
HETNAM     ACM ACETAMIDE
FORMUL      ACM    C2 H5 N1 O1

RESIDUE   ACN     10
CONECT      C      3 O    C1   C2
CONECT      O      1 C
CONECT      C1     4 C    H11  H12  H13
CONECT      C2     4 C    H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ACN             10
HETNAM     ACN ACETONE
FORMUL      ACN    C3 H6 O1

RESIDUE   ACO     89
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C
CONECT      C      3 S1P  O    CH3
CONECT      O      1 C
CONECT      CH3    4 C   HH31 HH32 HH33
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
END   
HET    ACO             89
HETNAM     ACO ACETYL COENZYME *A
FORMUL      ACO    C23 H38 N7 O17 P3 S1

RESIDUE   ACP     49
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  C3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C3B    4 PG   PB  H3B1 H3B2
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ACP             49
HETSYN     ACP ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
HETNAM     ACP PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER
FORMUL      ACP    C11 H18 N5 O12 P3

RESIDUE   ACQ     54
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   PD
CONECT      PB     4 O1B  O2B  C3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C3B    4 PG   PB  H3B1 H3B2
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      PD     4 O3G  O1D  O2D  O3D
CONECT      O1D    1 PD
CONECT      O2D    2 PD  HOD2
CONECT      O3D    2 PD  HOD3
xxCONECT     HOG2    1 O2G
xxCONECT     HOB2    1 O2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
xxCONECT     HOD2    1 O2D
xxCONECT     HOD3    1 O3D
END   
HET    ACQ             54
HETSYN     ACQ ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TETRAPHOSPHATE
HETNAM     ACQ DIPHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER
FORMUL      ACQ    C11 H19 N5 O15 P4

RESIDUE   ACR     87
CONECT      C1A    4 C2A  C7A  N4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      C7A    3 C1A  C5A  H7A
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A HOA4
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 C2B  O5B  O4C  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  N4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      N4B    3 C1A  C4B  HN4
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O5B    2 C1B  C5B
CONECT      C1C    4 C2C  O5C  O4D  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C1B  C4C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      C1D    4 C2D  O1D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O1D    2 C1D HOD1
CONECT      O2D    2 C2D HOD2
CONECT      O3D    2 C3D HOD3
CONECT      O4D    2 C1C  C4D
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HOD6
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H7A    1 C7A
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA4    1 O4A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT      HN4    1 N4B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC6    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HOD1    1 O1D
CONECT     HOD2    1 O2D
CONECT     HOD3    1 O3D
CONECT     HOD6    1 O6D
END   
HET    ACR             87
HETSYN     ACR 1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX-
HETSYN   2 ACR 5,6-ENYL)AMINO)FRUCTOSE
HETNAM     ACR ACARBOSE
FORMUL      ACR    C25 H43 N1 O18

RESIDUE   ACS     46
CONECT      N1     3 C2   H12  H11
CONECT      C2     4 N1   C3   C6   H2
CONECT      C3     3 C2   O4   O5
CONECT      O4     2 C3   H4O
CONECT      O5     1 C3
CONECT      C6     4 C2   C7   H62  H61
CONECT      C7     4 C6   C10  H72  H71
CONECT      C10    4 C7   C13 H102 H101
CONECT      C13    3 C10  N16  O17
CONECT      N16    3 C13  C18  H16
CONECT      O17    1 C13
CONECT      C18    4 N16  C19  C42  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C42
CONECT      C22    4 N21  C23  C24  H22
CONECT      C23    3 C22  O35  O36
CONECT      C24    4 C22  S25 H242 H241
CONECT      S25    3 C24  O28  C29
CONECT      O28    1 S25
CONECT      C29    4 S25 H293 H292 H291
CONECT      O35    2 C23  H35
CONECT      O36    1 C23
CONECT      C42    4 C18  N21  S44  H42
CONECT      S44    2 C42  H44
CONECT      H12    1 N1
CONECT      H11    1 N1
CONECT      H2     1 C2
CONECT      H4O    1 O4
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      H16    1 N16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
xxCONECT      H35    1 O35
CONECT      H42    1 C42
CONECT      H44    1 S44
END   
HET    ACS             46
HETNAM     ACS 1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-A
HETNAM   2 ACS MINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE
FORMUL      ACS    C13 H21 N3 O7 S2

RESIDUE   ACT      7
CONECT      C      3 O    OXT  CH3
CONECT      O      1 C
CONECT      OXT    1 C
CONECT      CH3    4 C    H1   H2   H3
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
END   
HET    ACT              7
HETNAM     ACT ACETATE ION
FORMUL      ACT    C2 H3 O2 1-

RESIDUE   ACU      7
CONECT      CA     4 C    HA   HA1  HA2
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      HA     1 CA
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H      1 C
END   
HET    ACU              7
HETNAM     ACU ACETALDEHYDE
FORMUL      ACU    C2 H4 O1

RESIDUE   ACV     49
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C7   H41  H42
CONECT      C7     4 C4   C10  H71  H72
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  HNB
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  HNE1 HNE2
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  HS7
CONECT      O18    1 C13
CONECT      O19    2 C1   HOJ
CONECT      O20    1 C1
CONECT      N29    3 C13  C30  HNT
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 C30  C33  C37  H32
CONECT      C33    4 C32 H331 H332 H333
CONECT      C37    4 C32 H371 H372 H373
CONECT      O42    1 C31
CONECT      O43    2 C31  HO
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HNB    1 N11
CONECT      H12    1 C12
CONECT     HNE1    1 N14
CONECT     HNE2    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HS7    1 S17
CONECT      HOJ    1 O19
CONECT      HNT    1 N29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      HO     1 O43
END   
HET    ACV             49
HETNAM     ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE
FORMUL      ACV    C14 H25 N3 O6 S1

RESIDUE   ACW     50
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  H17
CONECT      O18    1 C13
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 C30  C33  C37  C40
CONECT      C33    4 C32  C40 H331 H332
CONECT      C37    4 C32 H371 H372 H373
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      C40    4 C32  C33 H401 H402
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 S17
CONECT      H20    1 O20
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
xxCONECT      H43    1 O43
CONECT     H401    1 C40
CONECT     H402    1 C40
END   
HET    ACW             50
HETNAM     ACW D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYL
HETNAM   2 ACW GLYCINE
FORMUL      ACW    C15 H25 N3 O6 S1

RESIDUE   ACX    126
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O1F  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1A    2 C1A  C4B
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 C2B  O1B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 O1A  C3B  C5B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O1B    2 C1B  C4C
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1C    4 C2C  O1C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 O1B  C3C  C5C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O1C    2 C1C  C4D
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HO6C
CONECT      C1D    4 C2D  O1D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 O1C  C3D  C5D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O1D    2 C1D  C4E
CONECT      O2D    2 C2D HO2D
CONECT      O3D    2 C3D HO3D
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HO6D
CONECT      C1E    4 C2E  O1E  O5E  H1E
CONECT      C2E    4 C1E  C3E  O2E  H2E
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 O1D  C3E  C5E  H4E
CONECT      C5E    4 C4E  C6E  O5E  H5E
CONECT      C6E    4 C5E  O6E H6E1 H6E2
CONECT      O1E    2 C1E  C4F
CONECT      O2E    2 C2E HO2E
CONECT      O3E    2 C3E HO3E
CONECT      O5E    2 C1E  C5E
CONECT      O6E    2 C6E HO6E
CONECT      C1F    4 C2F  O1F  O5F  H1F
CONECT      C2F    4 C1F  C3F  O2F  H2F
CONECT      C3F    4 C2F  C4F  O3F  H3F
CONECT      C4F    4 O1E  C3F  C5F  H4F
CONECT      C5F    4 C4F  C6F  O5F  H5F
CONECT      C6F    4 C5F  O6F H6F1 H6F2
CONECT      O1F    2 C4A  C1F
CONECT      O2F    2 C2F HO2F
CONECT      O3F    2 C3F HO3F
CONECT      O5F    2 C1F  C5F
CONECT      O6F    2 C6F HO6F
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HO2D    1 O2D
CONECT     HO3D    1 O3D
CONECT     HO6D    1 O6D
CONECT      H1E    1 C1E
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     HO2E    1 O2E
CONECT     HO3E    1 O3E
CONECT     HO6E    1 O6E
CONECT      H1F    1 C1F
CONECT      H2F    1 C2F
CONECT      H3F    1 C3F
CONECT      H4F    1 C4F
CONECT      H5F    1 C5F
CONECT     H6F1    1 C6F
CONECT     H6F2    1 C6F
CONECT     HO2F    1 O2F
CONECT     HO3F    1 O3F
CONECT     HO6F    1 O6F
END   
HET    ACX            126
HETNAM     ACX ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOSE)
FORMUL      ACX    C36 H60 O30

RESIDUE   ACY      8
CONECT      C      3 O    OXT  CH3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CH3    4 C    H1   H2   H3
CONECT      HXT    1 OXT
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
END   
HET    ACY              8
HETNAM     ACY ACETIC ACID
FORMUL      ACY    C2 H4 O2

RESIDUE   ACZ     30
CONECT      NH     3 CZ  HNH1 HNH2
CONECT      CZ     4 NH   CE2  CE1  HCZ
CONECT      CE2    3 CZ   CD2 HE22
CONECT      CD2    3 CE2  CG  HD22
CONECT      CG     4 CD2  CD1  CX   HCG
CONECT      CD1    3 CG   CE1 HD11
CONECT      CE1    3 CZ   CD1 HE11
CONECT      CX     4 CG   CB  HCX1 HCX2
CONECT      CB     4 CX   CA  HCB1 HCB2
CONECT      CA     4 CB   N    C    HCA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O2   O
CONECT      O2     2 C    HO2
CONECT      O      1 C
CONECT     HNH1    1 NH
CONECT     HNH2    1 NH
CONECT      HCZ    1 CZ
CONECT     HE22    1 CE2
CONECT     HD22    1 CD2
CONECT      HCG    1 CG
CONECT     HD11    1 CD1
CONECT     HE11    1 CE1
CONECT     HCX1    1 CX
CONECT     HCX2    1 CX
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HCA    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO2    1 O2
END   
HET    ACZ             30
HETSYN     ACZ 2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID
HETNAM     ACZ CIS-AMICLENOMYCIN
FORMUL      ACZ    C10 H16 N2 O2

RESIDUE   AD0     43
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6   O60
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      O60    1 C6
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    3 C5'  O6'  OAP
CONECT      O1'    2 C1'  HD
CONECT      O2'    2 C2'  HE
CONECT      O3'    2 C3'  HF
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      OAP    1 C6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT      H4     1 C4
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT      HC     1 O4
CONECT      H6     1 O6
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HD     1 O1'
CONECT      H3'    1 C3'
CONECT      HE     1 O2'
CONECT      HF     1 O3'
CONECT      H5'    1 C5'
xxCONECT      H6'    1 O6'
END   
HET    AD0             43
HETNAM     AD0 DIGALACTURONIC ACID
FORMUL      AD0    C12 H18 O13

RESIDUE   AD2     41
CONECT      P1     4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P1
CONECT      OP2    2 P1  HOP2
CONECT      O5'    2 P1   C5'
CONECT      P2     4 O5P  O4P  O6P  O3'
CONECT      O5P    2 P2  HOP5
CONECT      O4P    1 P2
CONECT      O6P    2 P2  HOP6
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 P2   C3'
CONECT      OP3    2 P1  HOP3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
xxCONECT     HOP3    1 OP3
END   
HET    AD2             41
HETNAM     AD2 2'-DEOXY-ADENOSINE-3'-5'-DIPHOSPHATE
FORMUL      AD2    C10 H15 N5 O9 P2

RESIDUE   AD3     33
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N9   C5   C3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    AD3             33
HETNAM     AD3 3-DEAZA-ADENOSINE
FORMUL      AD3    C11 H14 N4 O4

RESIDUE   AD4    137
CONECT      C34    4 C11 H341 H342 H343
CONECT      C11    4 C34  C7   C12  O11
CONECT      C7     4 C11  C8   C6   O6
CONECT      C8     4 C7   C9   O7   H8
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C1   C31  O9
CONECT      C1     4 C10  C2   C5   H1
CONECT      C2     4 C1   O1   C3   H2
CONECT      O1     2 C2   C13
CONECT      C13    3 O1   O2   C14
CONECT      O2     1 C13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C21
CONECT      C21    3 O3   O4   C22
CONECT      O4     1 C21
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 C22  C25  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C4     3 C3   C26  C5
CONECT      C26    4 C4  H261 H262 H263
CONECT      C5     3 C1   C4   C6
CONECT      C6     4 C7   C5   O5   H6
CONECT      O5     2 C6   C12
CONECT      C12    3 C11  O5   O12
CONECT      O12    1 C12
CONECT      C31    4 C10 H311 H312 H313
CONECT      O9     2 C10  C32
CONECT      C32    3 O9   O10  C33
CONECT      O10    1 C32
CONECT      C33    4 C32 H331 H332 H333
CONECT      O7     2 C8   C27
CONECT      C27    3 O7   O8   C28
CONECT      O8     1 C27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C45 H301 H302
CONECT      O6     2 C7   HA
CONECT      O11    2 C11  H11
CONECT      C57    4 C56 H571 H572 H573
CONECT      C56    4 C57  C55  C54  O2T
CONECT      C55    4 C56 H551 H552 H553
CONECT      C54    4 C56 H541 H542 H543
CONECT      O2T    2 C56  C53
CONECT      C53    3 O2T  O1T  N1T
CONECT      O1T    1 C53
CONECT      N1T    3 C53  C52  H1T
CONECT      C52    4 N1T  C51 H521 H522
CONECT      C51    4 C52  C50 H511 H512
CONECT      C50    4 C51  C49 H501 H502
CONECT      C49    4 C50  C48 H491 H492
CONECT      C48    4 C49  C47 H481 H482
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C30  C46 H451 H452
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H3     1 C3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H6     1 C6
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HA     1 O6
CONECT      H11    1 O11
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT      H1T    1 N1T
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
END   
HET    AD4            137
HETSYN     AD4 ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)
HETNAM     AD4 (3S,3AR,4S,6S,6AR,7S,8S,9BS)-6-(ACETYLOXY)-3,3A-DIHYDRO
HETNAM   2 AD4 XY-3,6,9-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-7-
HETNAM   3 AD4 (OCTANOYLOXY)-2-OXO-2,3,3A,4,5,6,6A,7,8,9B-DECAHYDROAZU
HETNAM   4 AD4 LENO[4,5-B]FURAN-4-YL 12-[(TERT-BUTOXYCARBONYL)AMINO]DO
HETNAM   5 AD4 DECANOATE
FORMUL      AD4    C47 H75 N1 O14

RESIDUE   ADA     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6B  O6A
CONECT      O1     2 C1   HA
CONECT      O2     2 C2   HB
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      O6B    2 C6   H6B
CONECT      O6A    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HA     1 O1
CONECT      HB     1 O2
CONECT      HC     1 O3
CONECT      HD     1 O4
CONECT      H6B    1 O6B
END   
HET    ADA             23
HETSYN     ADA ALPHA D-GALACTURONIC ACID
HETNAM     ADA ALPHA-D-GALACTOPYRANURONIC ACID
FORMUL      ADA    C6 H10 O7

RESIDUE   ADB     35
CONECT      C1     3 O7   C2   C6
CONECT      O7     2 C1   C8
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL6
CONECT      CL6    1 C6
CONECT      C8     3 O7   N1   N3
CONECT      N1     2 C8   C9
CONECT      C9     3 N1   N5   N2
CONECT      N5     3 C9   C11  HN5
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   N4   N3
CONECT      N4     3 C10 HN41 HN42
CONECT      N3     2 C8   C10
CONECT      C11    3 N5   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    2 C14  N6
CONECT      N6     1 C17
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    ADB             35
HETNAM     ADB 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YL
HETNAM   2 ADB AMINO]-BENZONITRILE
FORMUL      ADB    C16 H10 Cl2 N6 O1

RESIDUE   ADC     28
CONECT      C5'    3 C4'  C1'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C1'    4 C5'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADC             28
HETNAM     ADC (1'R,2'S)-9-(2-HYDROXY-3'-KETO-CYCLOPENTEN-1-YL)ADENINE
FORMUL      ADC    C10 H11 N5 O2

RESIDUE   ADD     57
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   CM2  C3   H2
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3  HN31 HN32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   CM6  C7   H6
CONECT      CM6    4 C6  HM61 HM62 HM63
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   CM8  C9   H8
CONECT      CM8    4 C8  HM81 HM82 HM83
CONECT      C9     4 C8   O9   C'   H9
CONECT      O9     2 C9   CM9
CONECT      CM9    4 O9  HM91 HM92 HM93
CONECT      C'     4 C9   C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3     1 C3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT      H9     1 C9
CONECT     HM91    1 CM9
CONECT     HM92    1 CM9
CONECT     HM93    1 CM9
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    ADD             57
HETNAM     ADD 2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-METHOXYNONANOIC ACID
FORMUL      ADD    C20 H33 N1 O3

RESIDUE   ADE     15
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADE             15
HETNAM     ADE ADENINE
FORMUL      ADE    C5 H5 N5

RESIDUE   ADF     62
CONECT      C1     3 C2   O3   N8
CONECT      C2     4 C1   C4   N7   H2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C9   N7   H6
CONECT      C9     4 C6   O11  H91  H92
CONECT      O3     1 C1
CONECT      N7     3 C2   C6   HN7
CONECT      N8     3 C1   C12  C15
CONECT      C10    3 O11  C16  C20
CONECT      O11    2 C9   C10
CONECT      C12    4 N8   C13  C21  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N8   C14 H151 H152
CONECT      C16    3 C10  C17  C24
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C10  C19  H20
CONECT      C21    4 C12  N22 H211 H212
CONECT      N22    3 C21 H221 H222
CONECT      C23    3 C18  O28  O29
CONECT      C24    4 C16  C25  C26  C27
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      C27    4 C24 H271 H272 H273
CONECT      O28    2 C23 HO28
CONECT      O29    1 C23
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN7    1 N7
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
xxCONECT     HO28    1 O28
END   
HET    ADF             62
HETNAM     ADF 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CAR
HETNAM   2 ADF BONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID
FORMUL      ADF    C22 H33 N3 O4

RESIDUE   ADG     26
CONECT      C5     4 O    C4   C6   H5
CONECT      O      2 C5   C1
CONECT      C1     4 O    O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     4 C3   H31  H32  H33
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   H6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H31    1 N3
CONECT      H32    1 N3
CONECT      H33    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H6     1 O6
END   
HET    ADG             26
HETNAM     ADG O-3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSE
FORMUL      ADG    C6 H14 N1 O5 1+

RESIDUE   ADH     24
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C1   C5   H71
CONECT      N1     3 C1  HN12 HN22
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT     HN12    1 N1
CONECT     HN22    1 N1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
END   
HET    ADH             24
HETNAM     ADH 1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE
FORMUL      ADH    C7 H13 N1 O3

RESIDUE   ADI     40
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADI             40
HETNAM     ADI 2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE
FORMUL      ADI    C10 H15 N5 O8 P2

RESIDUE   ADJ    110
CONECT      PB     4 O1B  O2B  O3A  O5R
CONECT      O1B    1 PB
CONECT      O2B    2 PB   HOB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HOA
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      N1N    3 C6N  C2N  C1R
CONECT      C6N    4 N1N  C5N  H6N HC6N
CONECT      C5N    4 C6N  C4N  H5N HC5N
CONECT      C4N    3 C5N  C3N  H4N
CONECT      C3N    3 C4N  C2N  C7N
CONECT      C2N    4 N1N  C3N  H2N HC2N
CONECT      C7N    4 C3N  O7N  O2P  H7N
CONECT      O7N    2 C7N HON7
CONECT      O5R    2 PB   C5R
CONECT      C5R    4 O5R  C4R H5R1 H5R2
CONECT      C4R    4 C5R  O4R  C3R  H4R
CONECT      O4R    2 C4R  C1R
CONECT      C1R    4 N1N  O4R  C2R  H1R
CONECT      C2R    4 C1R  O2R  C3R  H2R
CONECT      O2R    2 C2R HOR2
CONECT      C3R    4 C4R  C2R  O3R  H3R
CONECT      O3R    2 C3R HOR3
CONECT      P1     4 O1P  O2P  O3P  O5S
CONECT      O1P    1 P1
CONECT      O2P    2 C7N  P1
CONECT      O3P    2 P1   HOP
CONECT      O5S    2 P1   C5S
CONECT      C5S    4 O5S  C4S H5S1 H5S2
CONECT      C4S    4 C5S  O4S  C3S  H4S
CONECT      O4S    2 C4S  C1S
CONECT      C1S    4 O4S  N9X  C2S  H1S
CONECT      N9X    3 C1S  C4X  C8X
CONECT      C4X    3 N9X  N3X  C5X
CONECT      N3X    2 C4X  C2X
CONECT      C2X    3 N3X  N1X  H2X
CONECT      N1X    2 C2X  C6X
CONECT      C6X    3 N1X  N6X  C5X
CONECT      N6X    3 C6X HX61 HX62
CONECT      C5X    3 C4X  C6X  N7X
CONECT      N7X    2 C5X  C8X
CONECT      C8X    3 N9X  N7X  H8X
CONECT      C2S    4 C1S  O2S  C3S  H2S
CONECT      O2S    2 C2S HOS2
CONECT      C3S    4 C4S  C2S  O3S  H3S
CONECT      O3S    2 C3S HOS3
xxCONECT      HOB    1 O2B
xxCONECT      HOA    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H6N    1 C6N
CONECT     HC6N    1 C6N
CONECT      H5N    1 C5N
CONECT     HC5N    1 C5N
CONECT      H4N    1 C4N
CONECT      H2N    1 C2N
CONECT     HC2N    1 C2N
CONECT      H7N    1 C7N
CONECT     HON7    1 O7N
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT      H4R    1 C4R
CONECT      H1R    1 C1R
CONECT      H2R    1 C2R
CONECT     HOR2    1 O2R
CONECT      H3R    1 C3R
CONECT     HOR3    1 O3R
xxCONECT      HOP    1 O3P
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT      H4S    1 C4S
CONECT      H1S    1 C1S
CONECT      H2X    1 C2X
CONECT     HX61    1 N6X
CONECT     HX62    1 N6X
CONECT      H8X    1 C8X
CONECT      H2S    1 C2S
CONECT     HOS2    1 O2S
CONECT      H3S    1 C3S
CONECT     HOS3    1 O3S
END   
HET    ADJ            110
HETSYN     ADJ NADP-A
HETNAM     ADJ NICOTINAMIDE-ADENINE-DINUCLEOTIDE-ADENYLATE INTERMEDIAT
HETNAM   2 ADJ E
FORMUL      ADJ    C31 H44 N11 O21 P3

RESIDUE   ADK     18
CONECT      N9     2 C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   C3A
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C3A    4 N3  H3A1 H3A2 H3A3
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3A3    1 C3A
END   
HET    ADK             18
HETSYN     ADK 3-METHYLADENINE
HETNAM     ADK 3-METHYL-3H-PURIN-6-YLAMINE
FORMUL      ADK    C6 H7 N5

RESIDUE   ADL     33
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C4   C8   O2
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  C14
CONECT      C10    4 C3   C9  H101 H102
CONECT      C11    3 C8   C12  O3
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14 HC13
CONECT      C14    3 C9   C13 HC14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  O5   O4
CONECT      O1     2 C5   HO1
CONECT      O2     1 C7
CONECT      O3     2 C11  HO3
CONECT      O5     1 C16
CONECT      O4     2 C16  HO4
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HC13    1 C13
CONECT     HC14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    ADL             33
HETSYN     ADL ACETYL DITHRANOL
HETNAM     ADL (1,8-DIHYDROXY-9-OXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETI
HETNAM   2 ADL C ACID
FORMUL      ADL    C16 H12 O5

RESIDUE   ADM     26
CONECT      C1     4 C2   C8   C9   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C10  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C10  H7
CONECT      C8     4 C1   C7   H81  H82
CONECT      C9     4 C1   C5   H91  H92
CONECT      C10    4 C3   C7  H101 H102
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    ADM             26
HETNAM     ADM ADAMANTANE
FORMUL      ADM    C10 H16

RESIDUE   ADN     32
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADN             32
HETNAM     ADN ADENOSINE
FORMUL      ADN    C10 H13 N5 O4

RESIDUE   ADO     25
CONECT      C1     4 C2   C8   C9   H1
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   C10  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C10  H7
CONECT      C8     4 C1   C7   H81  H82
CONECT      C9     4 C1   C5   H91  H92
CONECT      C10    4 C3   C7  H101 H102
CONECT      O2     1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    ADO             25
HETNAM     ADO ADAMANTANONE
FORMUL      ADO    C10 H14 O1

RESIDUE   ADP     42
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADP             42
HETNAM     ADP ADENOSINE-5'-DIPHOSPHATE
FORMUL      ADP    C10 H15 N5 O10 P2

RESIDUE   ADQ     63
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      PA     4 O1A  O2A  O3A  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3'
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C1D    4 O4D  C2D  N9   H1D
CONECT      N9     3 C1D  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2A
CONECT      O3'    2 C3' HO3A
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3'    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H1D    1 C1D
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2A    1 O2'
CONECT     HO3A    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    ADQ             63
HETSYN     ADQ ADENOSINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE
HETSYN   2 ADQ  ESTER
HETNAM     ADQ ADENOSINE-5'-DIPHOSPHATE-GLUCOSE
FORMUL      ADQ    C16 H25 N5 O15 P2

RESIDUE   ADR     24
CONECT      C      4 O    C4   C5   HC
CONECT      O      2 C    C1
CONECT      C1     4 O    C2   H11  H12
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C    C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C    N6   H51  H52
CONECT      N6     3 C5   H61  H62
CONECT      HC     1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 N6
CONECT      H62    1 N6
END   
HET    ADR             24
HETNAM     ADR 2,6-DIAMINO-2,3,6-TRIDEOXY-ALPHA-D-RIBO-HEXOPYRANOSYL
FORMUL      ADR    C6 H14 N2 O2

RESIDUE   ADS     37
CONECT      P      4 O1P  S2P  S3P  O5'
CONECT      O1P    1 P
CONECT      S2P    2 P   HSP2
CONECT      S3P    2 P   HSP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HSP2    1 S2P
CONECT     HSP3    1 S3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADS             37
HETNAM     ADS ADENOSINE-5'-(DITHIO)PHOSPHATE
FORMUL      ADS    C10 H14 N5 O5 P1 S2

RESIDUE   ADT     37
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C3'  C8' HN3'
CONECT      C8'    3 N3'  O8'  C9'
CONECT      O8'    1 C8'
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HN3'    1 N3'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    ADT             37
HETSYN     ADT ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)
HETNAM     ADT 3'-DEOXY-3'-ACETAMIDO-THYMIDINE
FORMUL      ADT    C12 H17 N3 O5

RESIDUE   ADU     35
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C3'  C8' HN3'
CONECT      C8'    3 N3'  O8'  C9'
CONECT      O8'    1 C8'
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HN3'    1 N3'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
END   
HET    ADU             35
HETSYN     ADU ((((3'-DEOXY-3'-URIDINYL)-AMINO)CARBONYL)METHYL)
HETNAM     ADU 3'-DEOXY-3'-ACETAMIDO-URIDINE
FORMUL      ADU    C11 H15 N3 O6

RESIDUE   ADV     61
CONECT      PA     4 O5'  CX   O2A  O1A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H'4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H'3
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H'2
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H'1
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CX     4 PA   PB   HX1  HX2
CONECT      PB     4 CX   O1B  OR5  O2B
CONECT      O1B    1 PB
CONECT      OR5    2 PB   CR5
CONECT      CR5    4 OR5  CR4 H5R1 H5R2
CONECT      CR4    4 CR5  OR4  CR3  HR4
CONECT      OR4    2 CR4  CR1
CONECT      CR3    4 CR4  OR3  CR2  HR3
CONECT      OR3    2 CR3 HOR3
CONECT      CR2    4 CR3  OR2  CR1  HR2
CONECT      OR2    2 CR2 HOR2
CONECT      CR1    4 OR4  CR2  OR1  HR1
CONECT      OR1    2 CR1 HOR1
CONECT      O2A    2 PA  HOA2
CONECT      O2B    2 PB  HOB2
CONECT      O1A    1 PA
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H'4    1 C4'
CONECT      H'3    1 C3'
CONECT     HO'3    1 O3'
CONECT      H'2    1 C2'
CONECT     HO'2    1 O2'
CONECT      H'1    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      HX1    1 CX
CONECT      HX2    1 CX
CONECT     H5R1    1 CR5
CONECT     H5R2    1 CR5
CONECT      HR4    1 CR4
CONECT      HR3    1 CR3
CONECT     HOR3    1 OR3
CONECT      HR2    1 CR2
CONECT     HOR2    1 OR2
CONECT      HR1    1 CR1
CONECT     HOR1    1 OR1
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
END   
HET    ADV             61
HETSYN     ADV AMPCPR; {[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYD
HETSYN   2 ADV RO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHO
HETSYN   3 ADV NIC ACID MONO-(3,4,5-TRIHYDROXY-TETRAHYDRO-FURAN-2-YLME
HETSYN   4 ADV THYL) ESTER
HETNAM     ADV ALPHA-BETA METHYLENE ADP-RIBOSE
FORMUL      ADV    C16 H25 N5 O13 P2

RESIDUE   ADW     42
CONECT      WB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 WB
CONECT      O2B    2 WB  HOB2
CONECT      O3B    2 WB  HOB3
CONECT      WA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 WA
CONECT      O2A    2 WA  HOA2
CONECT      O3A    2 WB   WA
CONECT      O5'    2 WA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADW             42
HETNAM     ADW ADENOSINE-5'-DITUNGSTATE
FORMUL      ADW    C10 H15 N5 O10 W2

RESIDUE   ADX     41
CONECT      SB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 SB
CONECT      O2B    1 SB
CONECT      O3B    2 SB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 SB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADX             41
HETNAM     ADX ADENOSINE-5'-PHOSPHOSULFATE
FORMUL      ADX    C10 H14 N5 O10 P1 S1

RESIDUE   ADY     30
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    3 C4'  O3'  C2'
CONECT      O3'    1 C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADY             30
HETNAM     ADY 3'-OXO-ADENOSINE
FORMUL      ADY    C10 H11 N5 O4

RESIDUE   ADZ     18
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1'    4 N9  H1'1 H1'2 H1'3
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
END   
HET    ADZ             18
HETNAM     ADZ 9-METHYL-9H-PURIN-6-AMINE
FORMUL      ADZ    C6 H7 N5

RESIDUE   AE1     38
CONECT      O1     2 C3   HO1
CONECT      C3     3 O1   O2   C2
CONECT      O2     1 C3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N    P    H1
CONECT      N      3 C1   HN1  HN2
CONECT      P      4 C1   O1P  O2P  C8
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      C8     4 P    C6   H81  H82
CONECT      C6     4 C8   C7   C5   H6
CONECT      C7     3 C6   O4   O3
CONECT      O4     1 C7
CONECT      O3     2 C7   HO3
CONECT      C5     4 C6   C16  H51  H52
CONECT      C16    4 C5   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H183 H181 H182
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT      H1P    1 O1P
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H183    1 C18
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    AE1             38
HETNAM     AE1 2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)PHOSPHORANY
HETNAM   2 AE1 L]METHYL}-4-METHYLPENTANOIC ACID
FORMUL      AE1    C10 H20 N1 O6 P1

RESIDUE   AE2     51
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    AE2             51
HETNAM     AE2 AETIOCHOLANOLONE
FORMUL      AE2    C19 H30 O2

RESIDUE   AE3     23
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   O2  H2C1 H2C2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3   O3  H4C1 H4C2
CONECT      O3     2 C4   C5
CONECT      C5     4 O3   C6  H5C1 H5C2
CONECT      C6     4 C5   O4  H6C1 H6C2
CONECT      O4     2 C6   H4
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H4     1 O4
END   
HET    AE3             23
HETNAM     AE3 2-(2-ETHOXYETHOXY)ETHANOL
FORMUL      AE3    C6 H14 O3

RESIDUE   AE4     44
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT      C3     4 C2   O4  H3C1 H3C2
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6  H5C1 H5C2
CONECT      C6     4 C5   O7  H6C1 H6C2
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9  H8C1 H8C2
CONECT      C9     4 C8   O10 H9C1 H9C2
CONECT      C11    4 O10  C12 H111 H112
CONECT      O10    2 C9   C11
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  H19
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 O19
END   
HET    AE4             44
HETNAM     AE4 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL
FORMUL      AE4    C12 H26 O6

RESIDUE   AEA     21
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C3   C2   H11
CONECT      C3     4 C1   S1   H31  H32
CONECT      C2     3 C1   N2   O3
CONECT      N2     3 C2  HN21 HN22
CONECT      S1     2 C3   C4
CONECT      C4     4 S1   C5   H41  H42
CONECT      O1     1 C5
CONECT      C5     3 C4   O1   O2
CONECT      O3     1 C2
CONECT      O2     2 C5  HO21
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO21    1 O2
END   
HET    AEA             21
HETNAM     AEA (2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETIC ACID
FORMUL      AEA    C5 H10 N2 O3 S1

RESIDUE   AEB     91
CONECT      C1     3 C2   C6   O74
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C11    4 C4   C12  H5   H6
CONECT      C12    4 C11  C15  O16  H7
CONECT      C15    3 C12  O17  N18
CONECT      O16    2 C12  H8
CONECT      O17    1 C15
CONECT      N18    3 C15  C19  H9
CONECT      C19    4 N18  C20  C29  H10
CONECT      C20    4 C19  C21  C22  H11
CONECT      C21    4 C20  C23  H12  H13
CONECT      C22    4 C20  H14  H15  H16
CONECT      C23    4 C21  H17  H18  H19
CONECT      C29    3 C19  O31  N32
CONECT      O31    1 C29
CONECT      N32    3 C29  C33  C36
CONECT      C33    4 N32  C34  C37  H20
CONECT      C34    4 C33  C35  C43  H21
CONECT      C35    4 C34  C36  H22  H23
CONECT      C36    4 N32  C35  C55  H24
CONECT      C37    4 C33  C39  H25  H26
CONECT      C39    4 C37  C42  O49  H27
CONECT      C42    4 C39  C43  H28  H29
CONECT      C43    4 C34  C42  H30  H31
CONECT      O49    2 C39  S51
CONECT      S51    4 O49  O52  O53  O54
CONECT      O52    1 S51
CONECT      O53    2 S51  H32
CONECT      O54    1 S51
CONECT      C55    3 C36  O56  N57
CONECT      O56    1 C55
CONECT      N57    3 C55  C58  H33
CONECT      C58    4 N57  C59  H34  H35
CONECT      C59    4 C58  C62  H36  H37
CONECT      C62    4 C59  C65  H38  H39
CONECT      C65    4 C62  N68  H40  H41
CONECT      N68    3 C65  C71  H42
CONECT      C71    3 N68  N72  N73
CONECT      N72    3 C71  H43  H44
CONECT      N73    2 C71  H45
CONECT      O74    2 C1   H47
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 O16
CONECT      H9     1 N18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C35
CONECT      H23    1 C35
CONECT      H24    1 C36
CONECT      H25    1 C37
CONECT      H26    1 C37
CONECT      H27    1 C39
CONECT      H28    1 C42
CONECT      H29    1 C42
CONECT      H30    1 C43
CONECT      H31    1 C43
CONECT      H32    1 O53
CONECT      H33    1 N57
CONECT      H34    1 C58
CONECT      H35    1 C58
CONECT      H36    1 C59
CONECT      H37    1 C59
CONECT      H38    1 C62
CONECT      H39    1 C62
CONECT      H40    1 C65
CONECT      H41    1 C65
CONECT      H42    1 N68
CONECT      H43    1 N72
CONECT      H44    1 N72
CONECT      H45    1 N73
CONECT      H47    1 O74
END   
HET    AEB             91
HETNAM     AEB AERUGINOSIN 98-B
FORMUL      AEB    C29 H46 N6 O9 S1

RESIDUE   AEE     65
CONECT      CAQ    4 CAO  NBG HAQ1 HAQ2
CONECT      CAO    4 CAQ  NBF HAO1 HAO2
CONECT      NBF    3 CAO  CAN  CAP
CONECT      CAN    4 NBF  CAA HAN1 HAN2
CONECT      CAA    4 CAN HAA1 HAA2 HAA3
CONECT      CAP    4 NBF  CAR HAP1 HAP2
CONECT      CAR    4 CAP  NBG HAR1 HAR2
CONECT      NBG    3 CAQ  CAR  CAS
CONECT      CAS    4 NBG  CAX HAS1 HAS2
CONECT      CAX    3 CAS  CAI  CAJ
CONECT      CAI    3 CAX  CAK  HAI
CONECT      CAK    3 CAI  CAY  HAK
CONECT      CAJ    3 CAX  CAL  HAJ
CONECT      CAL    3 CAJ  CAY  HAL
CONECT      CAY    3 CAK  CAL  CBA
CONECT      CBA    3 CAY  NAW  CAM
CONECT      NAW    3 CBA  C4   HAW
CONECT      CAM    3 CBA  C5   HAM
CONECT      C5     3 CAM  C4   C6
CONECT      C4     3 NAW  C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAV
CONECT      NAV    3 C6   CBE  HAV
CONECT      CBE    4 NAV  CAB  CAZ  HBE
CONECT      CAB    4 CBE HAB1 HAB2 HAB3
CONECT      CAZ    3 CBE  CAG  CAH
CONECT      CAG    3 CAZ  CAD  HAG
CONECT      CAD    3 CAG  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAH  HAE
CONECT      CAH    3 CAZ  CAE  HAH
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAW    1 NAW
CONECT      HAM    1 CAM
CONECT      H2     1 C2
CONECT      HAV    1 NAV
CONECT      HBE    1 CBE
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
END   
HET    AEE             65
HETNAM     AEE 6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-P
HETNAM   2 AEE HENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
FORMUL      AEE    C27 H32 N6

RESIDUE   AEI     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   CD
CONECT      CD     4 OG1  OE1  CE2  HD
CONECT      OE1    2 CD   HE1
CONECT      CE2    4 CD   CZ  HE22 HE23
CONECT      CZ     4 CE2  NH1  CH2  HZ
CONECT      NH1    3 CZ  HH11 HH12
CONECT      CH2    3 CZ   OT1  OT2
CONECT      OT1    1 CH2
CONECT      OT2    2 CH2  HOT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HD     1 CD
CONECT      HE1    1 OE1
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HZ     1 CZ
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
xxCONECT      HOT    1 OT2
END   
HET    AEI             32
HETNAM     AEI THREONINE-ASPARTIC ESTER
FORMUL      AEI    C8 H16 N2 O6

RESIDUE   AEJ     66
CONECT      O42    2 C39  H42
CONECT      C39    3 O42  C37  C40
CONECT      C37    3 C39  C35  H37
CONECT      C35    3 C37  C34  H35
CONECT      C34    3 C35  C33  C24
CONECT      C33    3 C34  C40  C30
CONECT      C40    3 C39  C33  H40
CONECT      C24    4 C34  N26  C19  H24
CONECT      N26    3 C24  C44  C27
CONECT      C44    3 N26  C45  C53
CONECT      C45    3 C44  C47  H45
CONECT      C47    3 C45  C49  H47
CONECT      C49    3 C47  C51  H49
CONECT      C51    3 C49  C53  H51
CONECT      C53    3 C44  C51  H53
CONECT      C27    4 N26  C30 H271 H272
CONECT      C30    4 C33  C27 H301 H302
CONECT      C19    3 C24  C20  C17
CONECT      C20    3 C19  C22  H20
CONECT      C22    3 C20  C14  H22
CONECT      C14    3 C22  C15  N7
CONECT      C15    3 C14  C17  H15
CONECT      C17    3 C19  C15  H17
CONECT      N7     3 C14  C8   C4
CONECT      C8     4 N7   C11  H81  H82
CONECT      C11    4 C8   N1  H111 H112
CONECT      N1     3 C11  C2   C64
CONECT      C2     4 N1   C4   C55  H2
CONECT      C4     4 N7   C2   H41 H42A
CONECT      C55    4 C2   C58 H551 H552
CONECT      C58    4 C55  C61 H581 H582
CONECT      C61    4 C58  C64 H611 H612
CONECT      C64    4 N1   C61 H641 H642
CONECT      H42    1 O42
CONECT      H37    1 C37
CONECT      H35    1 C35
CONECT      H40    1 C40
CONECT      H24    1 C24
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT     H42A    1 C4
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H641    1 C64
CONECT     H642    1 C64
END   
HET    AEJ             66
HETSYN     AEJ 1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PH
HETSYN   2 AEJ ENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL
HETNAM     AEJ (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL
HETNAM   2 AEJ ]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL
FORMUL      AEJ    C29 H33 N3 O1

RESIDUE   AEM     10
CONECT      C1     3 N1   C2   HA
CONECT      N1     2 C1   H1
CONECT      C2     4 C1   N2  H2C1 H2C2
CONECT      N2     3 C2  H2N1 H2N2
CONECT      HA     1 C1
CONECT      H1     1 N1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
END   
HET    AEM             10
HETNAM     AEM 2-AMINOETHANIMIDIC ACID
FORMUL      AEM    C2 H6 N2

RESIDUE   AEN     37
CONECT      C1     3 C2   C9   S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  N6'
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C1'    4 C2' H1'1 H1'2 H1'3
CONECT      C2'    3 C1'  O2'  N3'
CONECT      O2'    1 C2'
CONECT      N3'    3 C2'  C4' HN'3
CONECT      C4'    4 N3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  N6' H5'1 H5'2
CONECT      N6'    3 C5   C5' HN'6
CONECT      S      4 C1   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT     HN'3    1 N3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HN'6    1 N6'
CONECT     HOS3    1 O3S
END   
HET    AEN             37
HETNAM     AEN 5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE
FORMUL      AEN    C14 H16 N2 O4 S1

RESIDUE   AEP     29
CONECT      N      3 C1   HN1  HN2
CONECT      C1     4 N    C2   P    H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O1   O2
CONECT      O1     1 C3
CONECT      O2     2 C3   HO2
CONECT      P      4 C1   C4   O1P  O2P
CONECT      C4     4 P    C6   H41  H42
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     4 C4   C5   C7   H6
CONECT      C7     3 C6   O3   O4
CONECT      O3     1 C7
CONECT      O4     2 C7   HO4
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
END   
HET    AEP             29
HETNAM     AEP 3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2-MET
HETNAM   2 AEP HYL-PROPIONIC ACID
FORMUL      AEP    C7 H14 N1 O6 P1

RESIDUE   AES     23
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   S    C6
CONECT      S      4 C1   F    O1S  O2S
CONECT      F      1 S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   N8   H81  H82
CONECT      N8     3 C8  HN81 HN82
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    AES             23
HETSYN     AES AEBSF
HETNAM     AES 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE
FORMUL      AES    C8 H10 F1 N1 O2 S1

RESIDUE   AET     57
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CM6  C10
CONECT      CM6    4 N6  HM61 HM62 HM63
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    3 N6   O10  N11
CONECT      O10    1 C10
CONECT      N11    3 C10  C12  HN1
CONECT      C12    4 N11  C13  C14  H12
CONECT      C13    3 C12  ODA  ODB
CONECT      ODA    1 C13
CONECT      ODB    2 C13  H13
CONECT      C14    4 C12  O14  C15  H14
CONECT      O14    2 C14  HO4
CONECT      C15    4 C14 H151 H152 H153
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H2     1 C2
CONECT      HN1    1 N11
CONECT      H12    1 C12
xxCONECT      H13    1 ODB
CONECT      H14    1 C14
CONECT      HO4    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    AET             57
HETSYN     AET N-(NEBULARIN-6-YL-METHYLCARBAMOYL)-L-THREONINE-5'-MONOP
HETSYN   2 AET HOSPHATE
HETNAM     AET N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)METHYLCARBAMOYL]THR
HETNAM   2 AET EONINE-5'-MONOPHOSPHATE
FORMUL      AET    C16 H23 N6 O11 P1

RESIDUE    AF     25
CONECT      N      3 C2   HN1  HN2
CONECT      C2     3 N    C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C4B  C9A
CONECT      C4B    3 C4A  C5   C8A
CONECT      C5     3 C4B  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C4B  C8   C9
CONECT      C9     4 C8A  C9A  H91  H92
CONECT      C9A    3 C4A  C9   C1
CONECT      C1     3 C2   C9A  H1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H1     1 C1
END   
HET    AF              25
HETNAM     AF  2-AMINOFLUORENE
FORMUL      AF     C13 H11 N1

RESIDUE   AF1     45
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      N4     3 C4   C1H  HN4
CONECT      C1H    4 N4   C2H  C6H  H1H
CONECT      C2H    4 C1H  C3H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    3 C4H  C6H  C7H
CONECT      C6H    3 C1H  C5H  H6H
CONECT      C7H    4 C5H  O7H H7H1 H7H2
CONECT      O2H    2 C2H HO2'
CONECT      O3H    2 C3H HO3'
CONECT      O4H    2 C4H HO4'
CONECT      O7H    2 C7H  HO7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HN4    1 N4
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H6H    1 C6H
CONECT     H7H1    1 C7H
CONECT     H7H2    1 C7H
CONECT     HO2'    1 O2H
CONECT     HO3'    1 O3H
CONECT     HO4'    1 O4H
CONECT      HO7    1 O7H
END   
HET    AF1             45
HETNAM     AF1 4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX-5,
HETNAM   2 AF1 6-ENYL)AMINO)FRUCTOSE
FORMUL      AF1    C13 H23 N1 O8

RESIDUE   AF3      4
CONECT      AL     3 F1   F2   F3
CONECT      F1     1 AL
CONECT      F2     1 AL
CONECT      F3     1 AL
END   
HET    AF3              4
HETNAM     AF3 ALUMINUM FLUORIDE
FORMUL      AF3    Al1 F3

RESIDUE   AF4     61
CONECT      C1     4 C2   H30  H32  H31
CONECT      C2     4 C1   C3   N4   H33
CONECT      C3     4 C2   H34  H35  H36
CONECT      N4     3 C2   C5   H37
CONECT      C5     4 N4   N6   C7   H5
CONECT      N6     3 C5   H38  H39
CONECT      C7     3 C5   C10  C8
CONECT      C10    3 C7   C11  H42
CONECT      C11    3 C10  C12  H43
CONECT      C8     3 C7   C9   H40
CONECT      C9     3 C8   C12  H41
CONECT      C12    3 C11  C9   C13
CONECT      C13    3 C12  C15  C14
CONECT      C15    3 C13  O16  H45
CONECT      O16    2 C15  C17
CONECT      C14    3 C13  C17  H44
CONECT      C17    3 O16  C14  C18
CONECT      C18    3 C17  C21  C19
CONECT      C21    3 C18  C22  H48
CONECT      C22    3 C21  C23  H49
CONECT      C19    3 C18  C20  H46
CONECT      C20    3 C19  C23  H47
CONECT      C23    3 C22  C20  C24
CONECT      C24    4 C23  N25  N26  H24
CONECT      N25    3 C24  H50  H51
CONECT      N26    3 C24  C27  H52
CONECT      C27    4 N26  C29  C28  H53
CONECT      C29    4 C27  H57  H59  H58
CONECT      C28    4 C27  H54  H55  H56
CONECT      H30    1 C1
CONECT      H32    1 C1
CONECT      H31    1 C1
CONECT      H33    1 C2
CONECT      H34    1 C3
CONECT      H35    1 C3
CONECT      H36    1 C3
CONECT      H37    1 N4
CONECT      H5     1 C5
CONECT      H38    1 N6
CONECT      H39    1 N6
CONECT      H42    1 C10
CONECT      H43    1 C11
CONECT      H40    1 C8
CONECT      H41    1 C9
CONECT      H45    1 C15
CONECT      H44    1 C14
CONECT      H48    1 C21
CONECT      H49    1 C22
CONECT      H46    1 C19
CONECT      H47    1 C20
CONECT      H24    1 C24
CONECT      H50    1 N25
CONECT      H51    1 N25
CONECT      H52    1 N26
CONECT      H53    1 C27
CONECT      H57    1 C29
CONECT      H59    1 C29
CONECT      H58    1 C29
CONECT      H54    1 C28
CONECT      H55    1 C28
CONECT      H56    1 C28
END   
HET    AF4             61
HETNAM     AF4 2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN
FORMUL      AF4    C24 H32 N4 O1

RESIDUE   AFA     39
CONECT      N      3 CA   C1   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 N    O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      HXT    1 OXT
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AFA             39
HETNAM     AFA N-[7-METHYL-OCT-2,4-DIENOYL]ASPARAGINE
FORMUL      AFA    C13 H20 N2 O4

RESIDUE   AFB     44
CONECT      OC7    2 C7   HO7
CONECT      C7     4 OC7  C8   C6   HC7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C9   C4   H5
CONECT      C9     4 C8   C5   C10  H9
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  O16  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      O16    2 C15  C1
CONECT      C1     3 O16  OC1  C2
CONECT      OC1    1 C1
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     4 C5   C3   OC4  HC4
CONECT      OC4    2 C4   HO4
CONECT      HO7    1 OC7
CONECT      HC7    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      HC4    1 C4
CONECT      HO4    1 OC4
END   
HET    AFB             44
HETSYN     AFB BREFELDIN A
HETNAM     AFB 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-M
HETNAM   2 AFB ETHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE
FORMUL      AFB    C16 H24 O4

RESIDUE   AFC     48
CONECT      N      3 CA   H    HN1
CONECT      CA     4 N    CB   CG   HA
CONECT      CB     4 CA   CD   HB2  HB3
CONECT      C      3 O    CG   HC1
CONECT      O      1 C
CONECT      CD     4 CB   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CE   CI   HF1  HF2
CONECT      CI     4 CF   CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     4 CK   CM   HL1  HL2
CONECT      CM     4 CL   CN2  CN1  HM
CONECT      CN2    4 CM  HN21 HN22 HN23
CONECT      CN1    4 CM   CO1 HN11 HN12
CONECT      CO1    4 CN1 HO11 HO12 HO13
CONECT      CG     4 CA   C    HG1  HG2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT      HM     1 CM
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
CONECT     HN11    1 CN1
CONECT     HN12    1 CN1
CONECT     HO11    1 CO1
CONECT     HO12    1 CO1
CONECT     HO13    1 CO1
CONECT      HC1    1 C
CONECT      HN1    1 N
END   
HET    AFC             48
HETNAM     AFC (3R,12R)-3-AMINO-12-METHYLTETRADECANAL
FORMUL      AFC    C15 H31 N1 O1

RESIDUE   AFF     30
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   C40  HN2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C11  H4
CONECT      C5     3 C6   C12  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     4 C10  C13  HD   HU
CONECT      C10    3 C1   C9   C11
CONECT      C11    3 C4   C10  C12
CONECT      C12    3 C5   C11  C13
CONECT      C13    3 C8   C9   C12
CONECT      C40    3 N2   O40  C31
CONECT      O40    1 C40
CONECT      C31    4 C40  H33  H31  H32
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HD     1 C9
CONECT      HU     1 C9
CONECT      H33    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C31
END   
HET    AFF             30
HETNAM     AFF 2-ACETYLAMINOFLUORENE-3-YL
FORMUL      AFF    C15 H13 N1 O1

RESIDUE   AFG     60
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   N29
CONECT      C31    3 C32  C36  H31
CONECT      C32    3 C31  C33  N29
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C37
CONECT      C35    3 C34  C36  C39
CONECT      C36    3 C31  C35  H36
CONECT      C37    4 C34  C38 H371 H372
CONECT      C38    3 C37  C39  C40
CONECT      C39    3 C35  C38  C43
CONECT      C40    3 C38  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C39  C42  H43
CONECT      N29    3 C8   C32  H29
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H29    1 N29
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    AFG             60
HETNAM     AFG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-AMINOFLUORENE
FORMUL      AFG    C23 H23 N6 O7 P1

RESIDUE   AFH     66
CONECT      N9     3 C8   C4   C1D
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1D    4 N9   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2'  C3D  H2D
CONECT      O2'    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3A
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  F    H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  C7'  O6'  H6'
CONECT      C7'    4 C6'  O7' H7'1 H7'2
CONECT      F      1 C2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      O7'    2 C7' HO7'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2'
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3A    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
CONECT     HO7'    1 O7'
END   
HET    AFH             66
HETSYN     AFH [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT
HETSYN   2 AFH ETRAHYDROFURAN-2-YL]METHYL (2S,3R,4S,5S,6R)-6-[(1S)-1,2
HETSYN   3 AFH -DIHYDROXYETHYL]-3-FLUORO-4,5-DIHYDROXYTETRAHYDRO-2H-PY
HETSYN   4 AFH RAN-2-YL DIHYDROGEN DIPHOSPHATE
HETNAM     AFH ADENOSINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO HEPTOSE
FORMUL      AFH    C17 H26 F1 N5 O15 P2

RESIDUE   AFI     45
CONECT      O1     1 C1
CONECT      O2     2 C4   H2
CONECT      C1     3 O1   C2   C9
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   O6
CONECT      C4     3 O2   C3   C10
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   HA
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      O6     2 C3   H6
CONECT      C11    4 C12  C16 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C2   C11  C15
CONECT      CL     1 C20
CONECT      C17    3 C13  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 CL   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      H2     1 O2
CONECT      H5     1 C5
CONECT      HA     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H6     1 O6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    AFI             45
HETNAM     AFI 2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-1(2
HETNAM   2 AFI H)-NAPHTHALENONE
FORMUL      AFI    C22 H19 Cl1 O3

RESIDUE   AFL     23
CONECT      C1     4 C2   O1L  O5   H1
CONECT      C2     4 C1   C3   O2   HA
CONECT      C3     4 C2   C4   O3   HB
CONECT      C4     4 C3   C5   O4   HC
CONECT      C5     4 C4   C6   O5   HD
CONECT      C6     4 C5   HA1  HB2  HC3
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   H3
CONECT      O4     2 C4   H4
CONECT      O1L    2 C1   HE
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      HA     1 C2
CONECT      HB     1 C3
CONECT      HC     1 C4
CONECT      HD     1 C5
CONECT      HA1    1 C6
CONECT      HB2    1 C6
CONECT      HC3    1 C6
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 O4
CONECT      HE     1 O1L
END   
HET    AFL             23
HETNAM     AFL ALPHA-L-FUCOSE
FORMUL      AFL    C6 H12 O5

RESIDUE   AFN     38
CONECT      C8A    4 C9   O7  H8A2  H8A
CONECT      C9     4 C8A  O9   C9A  H9
CONECT      O9     2 C9   HO9
CONECT      C9A    4 C9   C9B  C6A  H9A
CONECT      C9B    3 C9A  C5A  C10
CONECT      O7     2 C8A  C6A
CONECT      C6A    4 C9A  O7   O6A  H6A
CONECT      O6A    2 C6A  C5A
CONECT      C5A    3 C9B  O6A  C5B
CONECT      C5B    3 C5A  C4B  H5B
CONECT      C4B    3 C5B  O4   C4A
CONECT      O4     2 C4B  CM
CONECT      CM     4 O4   HM1  HM2  HM3
CONECT      C4A    3 C4B  C10  C3A
CONECT      C10    3 C9B  C4A  O10
CONECT      O10    2 C10  C11
CONECT      C11    3 O10  O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C11  C3A  C1
CONECT      C3A    3 C4A  C12  C3
CONECT      C3     4 C3A  C2A  H31  H32
CONECT      C2A    4 C3   C1  H2A1 H2A2
CONECT      C1     3 C12  C2A  O1
CONECT      O1     1 C1
CONECT     H8A2    1 C8A
CONECT      H8A    1 C8A
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H9A    1 C9A
CONECT      H6A    1 C6A
CONECT      H5B    1 C5B
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
END   
HET    AFN             38
HETNAM     AFN 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1
FORMUL      AFN    C17 H14 O7

RESIDUE   AFP     34
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P6
CONECT      P6     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P6
CONECT      O5P    2 P6  HOP5
CONECT      O6P    2 P6  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    AFP             34
HETNAM     AFP ALPHA FRUCTOSE 1,6-DIPHOSPHATE
FORMUL      AFP    C6 H14 O12 P2

RESIDUE   AFZ     39
CONECT      N1     3 C2   H24  H25
CONECT      C2     3 N1   N3   C4
CONECT      N3     2 C2   H27
CONECT      C4     3 C2   C7   C5
CONECT      C7     3 C4   C8   H30
CONECT      C8     3 C7   C9   H31
CONECT      C5     3 C4   C6   H28
CONECT      C6     3 C5   C9   H29
CONECT      C9     3 C8   C6   C10
CONECT      C10    3 C9   C13  O11
CONECT      C13    3 C10  C14  H33
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C14  H32
CONECT      C14    3 C13  C12  C15
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H34
CONECT      C17    3 C16  C20  H35
CONECT      C20    3 C17  C21  C19
CONECT      C21    3 C20  N22  N23
CONECT      N22    3 C21  H39  H38
CONECT      N23    2 C21  H41
CONECT      C19    3 C20  C18  H37
CONECT      C18    3 C15  C19  H36
CONECT      H24    1 N1
CONECT      H25    1 N1
CONECT      H27    1 N3
CONECT      H30    1 C7
CONECT      H31    1 C8
CONECT      H28    1 C5
CONECT      H29    1 C6
CONECT      H33    1 C13
CONECT      H32    1 C12
CONECT      H34    1 C16
CONECT      H35    1 C17
CONECT      H39    1 N22
CONECT      H38    1 N22
CONECT      H41    1 N23
CONECT      H37    1 C19
CONECT      H36    1 C18
END   
HET    AFZ             39
HETNAM     AFZ 2,4-BIS(4-AMIDINOPHENYL)FURAN
FORMUL      AFZ    C18 H16 N4 O1

RESIDUE    AG      1
END   
HET    AG               1
HETNAM     AG  SILVER ION
FORMUL      AG     Ag1 1+

RESIDUE   AG2     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE1
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    AG2             23
HETSYN     AG2 (4-AMINOBUTYL)GUANIDINE
HETNAM     AG2 AGMATINE
FORMUL      AG2    C5 H14 N4

RESIDUE   AG3     34
CONECT      N      3 CA   C7   HN
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ  HNH2
CONECT      C7     4 N    C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HNH2    1 NH2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    AG3             34
HETSYN     AG3 N1-aminopropylagmatine
HETNAM     AG3 1-{4-[(3-aminopropyl)amino]butyl}guanidine
FORMUL      AG3    C8 H21 N5

RESIDUE   AG7     84
CONECT      C01    3 C02  O03  C57
CONECT      C02    4 C01  C04  H2   H3
CONECT      O03    1 C01
CONECT      C04    4 C02  C05  C47  H27
CONECT      C05    4 C04  C06  H28  H29
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H30
CONECT      C08    3 C07  C09  H31
CONECT      C09    3 C08  C10  F1
CONECT      C10    3 C09  C11  H33
CONECT      C11    3 C06  C10  H34
CONECT      N12    3 C13  C47  H49
CONECT      C13    4 N12  C14  C19  H91
CONECT      C14    4 C13  C15  H35  H36
CONECT      C15    4 C14  C16  C84  H94
CONECT      C16    3 C15  N17  O18
CONECT      N17    3 C16  C83  H39
CONECT      O18    1 C16
CONECT      C19    4 C13  C20 H191 H192
CONECT      C20    4 C19  C21  H41  H42
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  C50
CONECT      O23    1 C21
CONECT      C47    3 C04  N12  O48
CONECT      O48    1 C47
CONECT      C50    4 O22  C53  H51  H52
CONECT      C53    4 C50  H53  H54  H56
CONECT      C57    4 C01  N58  C78  H77
CONECT      N58    3 C57  C59  H61
CONECT      C59    3 N58  O60  C1
CONECT      O60    1 C59
CONECT      C78    4 C57  C81  C82  H79
CONECT      C81    4 C78  H82  H84  H85
CONECT      F1     1 C09
CONECT      C82    4 C78  H86  H87  H88
CONECT      C83    4 N17  C84  H89  H90
CONECT      C84    4 C15  C83  H92  H93
CONECT      C1     3 C59  C2   N5
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C2   O4   C4
CONECT      O4     2 C3   N5
CONECT      N5     2 C1   O4
CONECT      C4     4 C3   H5   H6   H7
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H27    1 C04
CONECT      H28    1 C05
CONECT      H29    1 C05
CONECT      H30    1 C07
CONECT      H31    1 C08
CONECT      H33    1 C10
CONECT      H34    1 C11
CONECT      H49    1 N12
CONECT      H91    1 C13
CONECT      H35    1 C14
CONECT      H36    1 C14
CONECT      H94    1 C15
CONECT      H39    1 N17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H41    1 C20
CONECT      H42    1 C20
CONECT      H51    1 C50
CONECT      H52    1 C50
CONECT      H53    1 C53
CONECT      H54    1 C53
CONECT      H56    1 C53
CONECT      H77    1 C57
CONECT      H61    1 N58
CONECT      H79    1 C78
CONECT      H82    1 C81
CONECT      H84    1 C81
CONECT      H85    1 C81
CONECT      H86    1 C82
CONECT      H87    1 C82
CONECT      H88    1 C82
CONECT      H89    1 C83
CONECT      H90    1 C83
CONECT      H92    1 C84
CONECT      H93    1 C84
CONECT      H8     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C4
END   
HET    AG7             84
HETNAM     AG7 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-
HETNAM   2 AG7 3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRRO
HETNAM   3 AG7 LIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER
FORMUL      AG7    C31 H41 F1 N4 O7

RESIDUE   AGA     66
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O5   H31  H32
CONECT      P1     4 O3   O4   O5   O6
CONECT      O3     1 P1
CONECT      O4     1 P1
CONECT      O5     2 C3   P1
CONECT      O6     2 P1   C4
CONECT      C4     4 O6   C5   H41  H42
CONECT      C5     4 C4   C6   O9   H5
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C7
CONECT      C7     3 O7   O8   C8
CONECT      O8     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      O9     2 C5   C12
CONECT      C12    3 O9   O10  C13
CONECT      O10    1 C12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    AGA             66
HETSYN     AGA PHOSPHATIDYL GLYCEROL
HETNAM     AGA (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH
HETNAM   2 AGA ORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE
FORMUL      AGA    C19 H36 O10 P1 1-

RESIDUE   AGB     52
CONECT      C1     4 C2   C3   C4   H1
CONECT      C2     4 C1   C6   H21  H22
CONECT      C3     4 C1   C10  H31  H32
CONECT      C4     4 C1   C7   H41  H42
CONECT      C5     4 C6   C7   H51  H52
CONECT      C6     4 C2   C5   C8   H6
CONECT      C7     4 C4   C5   C9   H7
CONECT      C8     4 C6   C10  H81  H82
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C3   C8   C9   N2
CONECT      N1     3 C12  C11  HN1
CONECT      C12    3 N1   N2   O1
CONECT      N2     3 C10  C12  HN2
CONECT      O1     1 C12
CONECT      C11    4 N1   C14 H111 H112
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C11  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N3
CONECT      C18    3 C13  C17  H18
CONECT      N3     3 C17  C19  HN3
CONECT      N4     2 C19  HN4
CONECT      C19    3 N3   N4   N5
CONECT      N5     3 C19 HN51 HN52
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    AGB             52
HETNAM     AGB N-(1-ADAMANTYL)-N'-(4-GUANIDINOBENZYL)UREA
FORMUL      AGB    C19 H27 N5 O1

RESIDUE   AGC     24
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    AGC             24
HETNAM     AGC ALPHA-D-GLUCOSE
FORMUL      AGC    C6 H12 O6

RESIDUE   AGF     57
CONECT      C1     3 O1   O1A  N2
CONECT      O1     1 C1
CONECT      O1A    2 C1   CB1
CONECT      CB1    4 O1A  CG1 HB11 HB12
CONECT      CG1    3 CB1  CDB  CDL
CONECT      CDB    3 CG1  CEB HD11
CONECT      CDL    3 CG1  CEL HD12
CONECT      CEB    3 CDB  CZ1 HE11
CONECT      CEL    3 CDL  CZ1 HE12
CONECT      CZ1    3 CEB  CEL  HZ1
CONECT      C2     3 O2   CA2  N3
CONECT      O2     1 C2
CONECT      CA2    4 C2   CB2  N2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      N2     3 C1   CA2  HN2
CONECT      CA3    4 N3   P3  HA31 HA32
CONECT      N3     3 C2   CA3  HN3
CONECT      P3     4 CA3  O1P  O2P  O3P
CONECT      O1P    1 P3
CONECT      O2P    2 P3  HOP2
CONECT      O3P    2 P3   CA4
CONECT      CA4    4 O3P  C4   CB4  HA4
CONECT      C4     3 CA4  O41  O42
CONECT      O41    1 C4
CONECT      O42    2 C4   HO4
CONECT      CB4    4 CA4  CG4 HB41 HB42
CONECT      CG4    3 CB4  CDE  CDO
CONECT      CDE    3 CG4  CEE HD41
CONECT      CDO    3 CG4  CEO HD42
CONECT      CEE    3 CDE  CZ4 HE41
CONECT      CEO    3 CDO  CZ4 HE42
CONECT      CZ4    3 CEE  CEO  HZ4
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HD11    1 CDB
CONECT     HD12    1 CDL
CONECT     HE11    1 CEB
CONECT     HE12    1 CEL
CONECT      HZ1    1 CZ1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HN2    1 N2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HN3    1 N3
xxCONECT     HOP2    1 O2P
CONECT      HA4    1 CA4
CONECT      HO4    1 O42
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT     HD41    1 CDE
CONECT     HD42    1 CDO
CONECT     HE41    1 CEE
CONECT     HE42    1 CEO
CONECT      HZ4    1 CZ4
END   
HET    AGF             57
HETNAM     AGF O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)ME
HETNAM   2 AGF THYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE
FORMUL      AGF    C21 H25 N2 O8 P1

RESIDUE   AGG     66
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   S1   H41  H42
CONECT      S1     4 C4   O1   O2   N
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N      3 S1   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   C11
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C11    4 OH   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C19  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C18  H18
CONECT      C18    4 N18  C19 H181 H182
CONECT      C19    4 C15  C18 H191 H192
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HXT    1 OXT
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 N18
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    AGG             66
HETSYN     AGG N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE
HETNAM     AGG TIROFIBAN
FORMUL      AGG    C22 H36 N2 O5 S1

RESIDUE   AGH    159
CONECT      C1     4 C2   O1A  H11  H12
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H5
CONECT      C4     4 C3   C5   O4   H6
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      O3     2 C3   HO3
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C6   C8   H71  H72
CONECT      O4     2 C4   HO4
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A  H1A
CONECT      O6A    2 C1A  C5M
CONECT      C5M    4 O6A  C6A  C4A  H5M
CONECT      C6A    4 C5M  O5A H6A1 H6A2
CONECT      O5A    2 C6A  H5A
CONECT      C4A    4 C5M  O4A  C3A  H4A
CONECT      O4A    2 C4A  H1
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A  H3
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      O2A    2 C2A  H4
CONECT      N2     3 C2   CAA  HN2
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC HAB1 HAB2
CONECT      CAC    4 CAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    4 CAS  CAU HAT1 HAT2
CONECT      CAU    4 CAT  CAV HAU1 HAU2
CONECT      CAV    4 CAU  CAW HAV1 HAV2
CONECT      CAW    4 CAV  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CAY HAX1 HAX2
CONECT      CAY    4 CAX  CAZ HAY1 HAY2
CONECT      CAZ    4 CAY HAZ1 HAZ2 HAZ3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO4    1 O4
CONECT      H1A    1 C1A
CONECT      H5M    1 C5M
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H5A    1 O5A
CONECT      H4A    1 C4A
CONECT      H1     1 O4A
CONECT      H3A    1 C3A
CONECT      H3     1 O3A
CONECT      H2A    1 C2A
CONECT      H4     1 O2A
CONECT      HN2    1 N2
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
END   
HET    AGH            159
HETNAM     AGH N-{(1S,2R,3S)-1-[(ALPHA-D-GALACTOPYRANOSYLOXY)METHYL]-2
HETNAM   2 AGH ,3-DIHYDROXYHEPTADECYL}HEXACOSANAMIDE
FORMUL      AGH    C50 H99 N1 O9

RESIDUE   AGL     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      N4     3 C4  HN41 HN42
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    AGL             24
HETNAM     AGL 4,6-DIDEOXY-4-AMINO-ALPHA-D-GLUCOSE
FORMUL      AGL    C6 H13 N1 O4

RESIDUE   AGM     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE2  NE1  HD
CONECT      CE2    4 CD  HE21 HE22 HE23
CONECT      NE1    3 CD   CZ   HE1
CONECT      CZ     3 NE1  NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD     1 CD
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HE1    1 NE1
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    AGM             30
HETNAM     AGM 4-METHYL-ARGININE
FORMUL      AGM    C7 H17 N4 O2 1+

RESIDUE   AGN     65
CONECT      PG     4 O1G  O2G  O3G  N3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      N3B    3 PG   PB  HNB3
CONECT      PB     4 N3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 O5'  C4B H5'2 H5'1
CONECT      C4B    4 C5B  O4'  C3B  H4B
CONECT      O4'    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B  C'
CONECT      C2B    4 C3B  C1B H2'1 H2'2
CONECT      C1B    4 O4'  C2B  N9   H1'
CONECT      C'     3 O3'  O1'  C1'
CONECT      O1'    1 C'
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  CM' HN2'
CONECT      CM'    4 N2' HM'1 HM'2 HM'3
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N9     3 C1B  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
CONECT     HNB3    1 N3B
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'2    1 C5B
CONECT     H5'1    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H1'    1 C1B
CONECT     HN2'    1 N2'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AGN             65
HETNAM     AGN PHOSPHOAMINOPHOSPHONIC ACID 3'-O-(N-METHYLANTHRANILOYL-
HETNAM   2 AGN 2'-DEOXYGUANYLATE ESTER
FORMUL      AGN    C18 H24 N7 O13 P3

RESIDUE   AGP     32
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    AGP             32
HETNAM     AGP 2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE
FORMUL      AGP    C6 H16 N1 O8 P1

RESIDUE   AGS     47
CONECT      PG     4 S1G  O2G  O3G  O3B
CONECT      S1G    2 PG   HSG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    1 PG
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HSG    1 S1G
xxCONECT     HOG2    1 O2G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AGS             47
HETSYN     AGS ATP GAMMA-S
HETNAM     AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
FORMUL      AGS    C10 H16 N5 O12 P3 S1

RESIDUE   AGT     35
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   SG   HB   HB2
CONECT      SG     2 CB   CZ
CONECT      CZ     4 SG   NH2  NE   HZ
CONECT      NH2    3 CZ  HH21 HH22
CONECT      NE     3 CZ   CD   HE
CONECT      CD     4 NE   CG  HDC1 HDC2
CONECT      CG     4 CD   CK  HGC1 HGC2
CONECT      CK     4 CG   CJ  HKC1 HKC2
CONECT      CJ     4 CK   NB  HJC1 HJC2
CONECT      NB     3 CJ  HBN1 HBN2
CONECT      OXT    2 C    HOT
CONECT      HA     1 CA
CONECT      HOT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB     1 CB
CONECT      HZ     1 CZ
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HE     1 NE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HKC1    1 CK
CONECT     HKC2    1 CK
CONECT     HJC1    1 CJ
CONECT     HJC2    1 CJ
CONECT     HBN1    1 NB
CONECT     HBN2    1 NB
CONECT      HB2    1 CB
END   
HET    AGT             35
HETNAM     AGT S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]METHYL}-L-CYSTEINE
FORMUL      AGT    C8 H20 N4 O2 S1

RESIDUE   AGU     11
CONECT      C      3 N1   N2   N3
CONECT      N1     2 C    HN1
CONECT      N2     3 C   HN21 HN22
CONECT      N3     3 C    N4   HN3
CONECT      N4     3 N3  HN41 HN42
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    AGU             11
HETNAM     AGU AMINOGUANIDINE
FORMUL      AGU    C1 H6 N4

RESIDUE   AH0     36
CONECT      C1     4 C2   O5   O6   H1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C1   C6
CONECT      CA     4 O3   CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    AH0             36
HETNAM     AH0 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-
HETNAM   2 AH0 3-YLOXY)-PROPIONIC ACID
FORMUL      AH0    C11 H17 N1 O7

RESIDUE   AH1     74
CONECT      N01    3 C02  C07  C08
CONECT      C02    3 N01  N03  O15
CONECT      N03    3 C02  C04  C16
CONECT      C04    4 N03  C05  C23  H04
CONECT      C05    4 C04  C06  O31  H05
CONECT      C06    4 C05  C07  O32  H06
CONECT      C07    4 N01  C06  C33  H07
CONECT      C08    4 N01  C09 H081 H082
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      O15    1 C02
CONECT      C16    4 N03  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C04  O24 H231 H232
CONECT      O24    2 C23  C25
CONECT      C25    3 O24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    2 C05  HO1
CONECT      O32    2 C06  HO2
CONECT      C33    4 C07  O34 H331 H332
CONECT      O34    2 C33  C35
CONECT      C35    3 O34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      HO1    1 O31
CONECT      HO2    1 O32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    AH1             74
HETSYN     AH1 (4R,5S, 6S, 7R)-1,3-DIBENZYL-4,7-BIS(PHENOXYMETHYL)-5,6
HETSYN   2 AH1 -DIHYDROXY-1,3 DIAZEPAN-2-ONE
HETNAM     AH1 AHA001
FORMUL      AH1    C33 H34 N2 O5

RESIDUE   AHA     22
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N    H61  H62
CONECT      N      3 C6   HN1  HN2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO2    1 O2
END   
HET    AHA             22
HETNAM     AHA 6-AMINO HEXANOIC ACID
FORMUL      AHA    C6 H13 N1 O2

RESIDUE   AHB     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HOB
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HOB    1 OB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      HXT    1 OXT
END   
HET    AHB             18
HETNAM     AHB BETA-HYDROXYASPARAGINE
FORMUL      AHB    C4 H8 N2 O4

RESIDUE   AHC     23
CONECT      CA     4 C    CB   HA1  HA2
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    1 C
CONECT      OT2    2 C    HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  NH
CONECT      NH     3 CZ  HNH1 HNH2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO2    1 OT2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HNH1    1 NH
CONECT     HNH2    1 NH
END   
HET    AHC             23
HETNAM     AHC 4-AMINOHYDROCINNAMIC ACID
FORMUL      AHC    C9 H11 N1 O2

RESIDUE   AHD     23
CONECT      C2     4 C3   C7   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      C7     4 C2   C8   H71  H72
CONECT      C8     4 C7   P9   P14  O13
CONECT      O12    1 P9
CONECT      P9     4 C8   O12  O10  O11
CONECT      O10    1 P9
CONECT      O11    1 P9
CONECT      P14    4 C8   O15  O16  O17
CONECT      O15    1 P14
CONECT      O16    1 P14
CONECT      O17    1 P14
CONECT      O13    2 C8   H13
CONECT      N4     3 C3  HN41 HN42
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H13    1 O13
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    AHD             23
HETSYN     AHD ALENDRONATE, FOSAMAX (TM)
HETNAM     AHD 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE
FORMUL      AHD    C4 H9 N1 O7 P2 4-

RESIDUE   AHE     41
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  CD2
CONECT      CD2    4 SG2  OE2 HD21 HD22
CONECT      OE2    2 CD2  HE2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    2 C3   H31
CONECT      O32    1 C3
CONECT      C1     3 CA1  O11  O12
CONECT      O11    2 C1   H11
CONECT      O12    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HE2    1 OE2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H31    1 O31
CONECT      H11    1 O11
END   
HET    AHE             41
HETSYN     AHE S-HYDROXYMETHYL GLUTATHIONE
HETNAM     AHE 2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSU
HETNAM   2 AHE LFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID
FORMUL      AHE    C11 H19 N3 O7 S1

RESIDUE   AHF     87
CONECT      N01    3 S02  C07  C08
CONECT      S02    4 N01  N03  O15  O40
CONECT      N03    3 S02  C04  C23
CONECT      C04    4 N03  C05  C41  H04
CONECT      C05    4 C04  C06  O30  H05
CONECT      C06    4 C05  C07  O31  H06
CONECT      C07    4 N01  C06  C32  H07
CONECT      C08    4 N01  C09 H082 H081
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C46
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      O15    1 S02
CONECT      O16    2 C17  C41
CONECT      C17    3 O16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N03  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    2 C05  HO3
CONECT      O31    2 C06  HO1
CONECT      C32    4 C07  O33 H321 H322
CONECT      O33    2 C32  C34
CONECT      C34    3 O33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      O40    1 S02
CONECT      C41    4 C04  O16 H411 H412
CONECT      C42    4 C27  O43  O44  H42
CONECT      O43    2 C42  C45
CONECT      O44    2 C42  HO4
CONECT      C45    4 O43 H451 H452 H453
CONECT      C46    4 C12  O47 H461 H462
CONECT      O47    2 C46  HO7
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HO3    1 O30
CONECT      HO1    1 O31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT      HO4    1 O44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      HO7    1 O47
END   
HET    AHF             87
HETNAM     AHF 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHY
HETNAM   2 AHF L-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2
HETNAM   3 AHF ,7]THIADIAZEPANE-4,5-DIOL
FORMUL      AHF    C35 H40 N2 O9 S1

RESIDUE   AHG     33
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   O5   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    AHG             33
HETNAM     AHG 2,5-ANHYDROGLUCITOL-1,6-BIPHOSPHATE
FORMUL      AHG    C6 H14 O11 P2

RESIDUE   AHH     26
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C1  HCA1
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      O1     2 C1  HO11
CONECT      O2     1 C2
CONECT      CD     4 CG   CE  HCD1 HCD2
CONECT      CE     4 CD  HCE1 HCE2 HCE3
CONECT      C1     4 CA   O1   C2  HC11
CONECT      C2     3 O2   C1   O3
CONECT      O3     2 C2  HO31
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HCA1    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HO11    1 O1
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT     HCE3    1 CE
CONECT     HC11    1 C1
CONECT     HO31    1 O3
END   
HET    AHH             26
HETNAM     AHH AMINO-HYDROXYHEPTANOIC ACID
FORMUL      AHH    C7 H15 N1 O3

RESIDUE   AHI     22
CONECT      N10    3 C09 H101 H102
CONECT      C09    3 N10  NP1  N08
CONECT      NP1    2 C09  O16
CONECT      N08    3 C09  C07  H08
CONECT      C07    4 N08  C06 H071 H072
CONECT      C06    4 C07  C03 H061 H062
CONECT      C03    4 C06  N02 H031 H032
CONECT      N02    4 C03 H021 H022 H023
CONECT      O16    2 NP1  H16
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H08    1 N08
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H021    1 N02
CONECT     H022    1 N02
CONECT     H023    1 N02
CONECT      H16    1 O16
END   
HET    AHI             22
HETSYN     AHI DESCARBOXY-NOR-N(OMEGA)-HYDROXY-L-ARGININE
HETNAM     AHI 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}PROPAN-1-AMINIU
HETNAM   2 AHI M
FORMUL      AHI    C4 H13 N4 O1 1+

RESIDUE   AHL     28
CONECT      N1     3 CA  HN11 HN12
CONECT      CA     4 N1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ  HNH2
CONECT      C      3 CA   O1   N2
CONECT      O1     1 C
CONECT      N2     3 C    O2   HN2
CONECT      O2     2 N2   HO2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HNH2    1 NH2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
END   
HET    AHL             28
HETSYN     AHL L-ARGININE HYDROXAMATE
HETNAM     AHL N-HYDROXY-L-ARGININAMIDE
FORMUL      AHL    C6 H15 N5 O2

RESIDUE   AHM     33
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   O5   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    AHM             33
HETNAM     AHM 2,5-ANHYDROMANNITOL-1,6-DIPHOSPHATE
FORMUL      AHM    C6 H14 O11 P2

RESIDUE   AHN     22
CONECT      C      3 O    CT   N
CONECT      O      1 C
CONECT      CT     4 C    HT1  HT2  HT3
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      ND1    2 CG   CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      HT3    1 CT
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
END   
HET    AHN             22
HETSYN     AHN N-ACETYLHISTAMINE
HETNAM     AHN N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE
FORMUL      AHN    C7 H11 N3 O1

RESIDUE   AHO     27
CONECT      C1     3 C2   O1   O4
CONECT      C2     4 C1   C3   N1  HC21
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   N2  HC51 HC52
CONECT      C6     3 C7   N2   O3
CONECT      C7     4 C6  HC71 HC72 HC73
CONECT      N1     3 C2  HN11 HN12
CONECT      N2     3 C5   C6   O2
CONECT      O1     1 C1
CONECT      O2     2 N2  HO21
CONECT      O3     1 C6
CONECT      O4     2 C1   HO4
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HO21    1 O2
CONECT      HO4    1 O4
END   
HET    AHO             27
HETSYN     AHO 5-(ACETYL-HYDROXY-AMINO)-2-AMINO-PENTANOIC ACID
HETNAM     AHO N-ACETYL-N-HYDROXY-L-ORNITHINE
FORMUL      AHO    C7 H14 N2 O4

RESIDUE   AHP     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   CZ   HE2  HE3
CONECT      CZ     4 CE   HZ1  HZ2  HZ3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
END   
HET    AHP             25
HETNAM     AHP 2-AMINO-HEPTANOIC ACID
FORMUL      AHP    C7 H15 N1 O2

RESIDUE   AHR     20
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HC
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  O1'  H1'
CONECT      O1'    2 C1'  HA
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HC     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      HA     1 O1'
END   
HET    AHR             20
HETNAM     AHR ALPHA-L-ARABINOFURANOSE
FORMUL      AHR    C5 H10 O5

RESIDUE   AHS     50
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   N1   HM1  HM2
CONECT      N1     3 CM   CB2  C
CONECT      CB2    4 N1   CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3  CD4  HG2
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CD4    4 CG2 HD41 HD42 HD43
CONECT      C      3 N1   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HXT    1 OXT
END   
HET    AHS             50
HETNAM     AHS (3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-ISOBUTYL-CARBAMI
HETNAM   2 AHS C ACID
FORMUL      AHS    C15 H30 N2 O3

RESIDUE   AHT     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   C1   HC1  HC2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      C1     4 C    C2   H11  H12
CONECT      C2     4 C1   O2   N2  HC22
CONECT      O2     2 C2   HO2
CONECT      N2     3 C2  HN21 HN22
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HC22    1 C2
CONECT      HO2    1 O2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AHT             33
HETNAM     AHT 4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL
FORMUL      AHT    C11 H18 N2 O2

RESIDUE   AHU     31
CONECT      C4'    4 C7'  O5'  C3'  H4'
CONECT      C7'    4 C4'  O7' H7'1 H7'2
CONECT      O7'    2 C7' HO'7
CONECT      O5'    2 C4'  C6'
CONECT      C6'    4 O5'  C1' H6'1 H6'2
CONECT      C1'    4 C6'  C2'  N1   H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   I
CONECT      I      1 C5
CONECT      H4'    1 C4'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HO'7    1 O7'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H6     1 C6
CONECT      HN3    1 N3
END   
HET    AHU             31
HETNAM     AHU 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(5-IODOURACIL-1-YL)-D-AB
HETNAM   2 AHU ABINO-HEXITOL
FORMUL      AHU    C10 H13 I1 N2 O5

RESIDUE   AHX     50
CONECT      N10    3 CA  HN11 HN12
CONECT      CA     4 N10  CB   C9   HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
CONECT      C9     3 CA   O9   N8
CONECT      O9     1 C9
CONECT      N8     3 C9   O3A  HN8
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 N8   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HN11    1 N10
CONECT     HN12    1 N10
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
CONECT      HN8    1 N8
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AHX             50
HETNAM     AHX SERYL-HYDROXAMATE-ADENOSINE MONOPHOSPHATE
FORMUL      AHX    C13 H20 N7 O9 P1

RESIDUE   AHY     35
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7  H8C1 H8C2
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C6     4 C7   C5  H6C1 H6C2
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      C4     4 C5   C3  H4C1 H4C2
CONECT      C3     4 C4   N3   C2   H3
CONECT      N3     3 C3  H3N1 H3N2
CONECT      C2     4 C3   OH2  C1   H2
CONECT      OH2    2 C2   H2O
CONECT      C1     3 C2   O    OXT
CONECT      O      1 C1
CONECT      OXT    2 C1   HXT
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H3     1 C3
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT      HXT    1 OXT
CONECT      H2O    1 OH2
CONECT      H2     1 C2
END   
HET    AHY             35
HETNAM     AHY (2S,3R)-3-AMINO-2-HYDROXYDECANOIC ACID
FORMUL      AHY    C10 H21 N1 O3

RESIDUE   AHZ     57
CONECT      O2'    2 C2'  H1
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C1'    4 C2'  N9   O4'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6  HN61 HN62
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C2   C4
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O2A  O1A  O3A
CONECT      O2A    1 PA
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    1 PB
CONECT      O3B    2 PB   C7T
CONECT      C7T    4 O3B  C6T H7T1 H7T2
CONECT      C6T    4 C7T  C5T H6T1 H6T2
CONECT      C5T    3 C6T  S1T  C4T
CONECT      S1T    2 C5T  C2T
CONECT      C2T    3 S1T  C1R  N3T
CONECT      C1R    3 C2T  O1R  O2R
CONECT      O1R    1 C1R
CONECT      O2R    1 C1R
CONECT      N3T    2 C2T  C4T
CONECT      C4T    3 C5T  N3T  C1M
CONECT      C1M    4 C4T H1M1 H1M2 H1M3
CONECT      H1     1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H7T1    1 C7T
CONECT     H7T2    1 C7T
CONECT     H6T1    1 C6T
CONECT     H6T2    1 C6T
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
END   
HET    AHZ             57
HETNAM     AHZ ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-
HETNAM   2 AHZ 2-CARBOXYLIC ACID
FORMUL      AHZ    C17 H19 N6 O12 P2 S1 3-

RESIDUE    AI    122
CONECT      C4     3 C5   N2   H4
CONECT      C14    4 N4   C15  C22  H14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C11    4 C10 H111 H112 H113
CONECT      C7     3 C6   C3   H7
CONECT      C8     4 N1   H81  H82  H83
CONECT      C9     4 C10  C13  N3   H9
CONECT      C10    4 C11  C9   C12  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 C9   O2   N4
CONECT      N1     3 C8   C1   C2
CONECT      N2     2 C4   C3
CONECT      C3     3 C7   N2   C2
CONECT      N3     3 C9   C1   HN3
CONECT      O1     1 C1
CONECT      C1     3 N1   N3   O1
CONECT      C2     4 N1   C3  H21A H22A
CONECT      O2     1 C13
CONECT      N4     3 C14  C13  HN4
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C14  O3   C23  H22
CONECT      O3     2 C22  HO3
CONECT      C23    4 C22  O4   C24  H23
CONECT      O4     2 C23  HO4
CONECT      C24    4 C23  C25  N5   H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27  C31  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C26  C30 H311 H312
CONECT      N5     3 C24  C32  HN5
CONECT      C32    3 N5   O5   C33
CONECT      O5     1 C32
CONECT      C33    4 C32  C34  N6   H33
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      N6     3 C33  C37  HN6
CONECT      C37    3 N6   O6   N7
CONECT      O6     1 C37
CONECT      N7     3 C37  C38  C39
CONECT      C38    4 N7  H381 H382 H383
CONECT      C39    4 N7   C40 H391 H392
CONECT      C40    3 C39  C41  N8
CONECT      C41    3 C40  C44  H41
CONECT      N8     2 C40  C42
CONECT      C42    3 N8   C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C41  C43  H44
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N3
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      HN4    1 N4
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HO3    1 O3
CONECT      H23    1 C23
CONECT      HO4    1 O4
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HN5    1 N5
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      HN6    1 N6
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
END   
HET    AI             122
HETNAM     AI  (2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-CYCLOHEXYL-3,4-DIHYDROXY
HETNAM   2 AI  -6-PHENYLHEXANE-2,5-DIYL]BIS[3-METHYL-2-({[METHYL(PYRID
HETNAM   3 AI  IN-2-YLMETHYL)AMINO]CARBONYL}AMINO)BUTANAMIDE]
FORMUL      AI     C44 H64 N8 O6

RESIDUE   AI1     51
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   HO6
CONECT      C1'    3 O1   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C5'  O1'  N1'
CONECT      O1'    1 C7'
CONECT      N1'    3 C7'  C1B HN'1
CONECT      C1B    4 N1'  C2B H1'1 H1'2
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5'
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C2B  C6B  H7'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO6    1 O6
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT     HN'1    1 N1'
CONECT     H1'1    1 C1B
CONECT     H1'2    1 C1B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5'    1 C5B
CONECT      H6B    1 C6B
CONECT      H7'    1 C7B
END   
HET    AI1             51
HETSYN     AI1 N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO
HETSYN   2 AI1 -PYRAN-2-YLOXY)-BENZAMIDE; BMSC001; 3-BENZYLAMINOCARBON
HETSYN   3 AI1 YLPHENYL-ALPHA-D-GALACTOSIDE; BAPG
HETNAM     AI1 N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE
FORMUL      AI1    C20 H23 N1 O7

RESIDUE   AI2     23
CONECT      O1     2 B2   C8
CONECT      B2     4 O1   O9   O10  O3
CONECT      O9     2 B2   H9
CONECT      O10    2 B2   H10
CONECT      O3     2 B2   C4
CONECT      C4     4 O3   C11  O5   C8
CONECT      C11    4 C4  H111 H112 H113
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C7   H61  H62
CONECT      C7     4 C6   O12  C8   H7
CONECT      O12    2 C7   H12
CONECT      C8     4 O1   C4   C7   O13
CONECT      O13    2 C8   H13
CONECT      H9     1 O9
CONECT      H10    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H12    1 O12
CONECT      H13    1 O13
END   
HET    AI2             23
HETSYN     AI2 (2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORA
HETSYN   2 AI2 TE
HETNAM     AI2 3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2
HETNAM   2 AI2 ,6,6A-TETRAOL
FORMUL      AI2    C5 H10 B1 O7 1-

RESIDUE   AI3     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O49
CONECT      C6     3 C1   C5   O45
CONECT      C13    3 C3   N14  H13
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  C16  C24
CONECT      C16    3 C2   C15  C22
CONECT      C22    4 C16  C23 H221 H222
CONECT      C23    3 C22  C24  C32
CONECT      C24    3 C15  C23  C29
CONECT      C29    3 C24  C30  H29
CONECT      C30    3 C29  C31  O40
CONECT      C31    3 C30  C32  O38
CONECT      C32    3 C23  C31  H32
CONECT      O38    2 C31  C39
CONECT      C39    4 O38  O40 H391 H392
CONECT      O40    2 C30  C39
CONECT      O45    2 C6   C47
CONECT      C47    4 O45 H471 H472 H473
CONECT      O49    2 C5   C51
CONECT      C51    4 O49 H511 H512 H513
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H14    1 N14
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
END   
HET    AI3             40
HETSYN     AI3 AI-III-52
HETNAM     AI3 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUIN
HETNAM   2 AI3 OLIN-6-IUM
FORMUL      AI3    C19 H16 N1 O4 1+

RESIDUE   AI7     37
CONECT      C1     3 C11  C14  H1
CONECT      C2     3 C3   C7   H2
CONECT      C3     3 C2   C14  H3
CONECT      C4     4 C10  C12  H41  H42
CONECT      C5     3 C14  O15  O17
CONECT      C6     4 C8   C13  H61  H62
CONECT      C7     3 C2   C11  H7
CONECT      C8     4 C6   O16  H81  H82
CONECT      C9     4 C10  H91  H92  H93
CONECT      C10    4 C4   C9  H101 H102
CONECT      C11    3 C1   C7   O16
CONECT      C12    4 C4   C13 H121 H122
CONECT      C13    4 C6   C12 H131 H132
CONECT      C14    3 C1   C3   C5
CONECT      O15    1 C5
CONECT      O16    2 C8   C11
CONECT      O17    2 C5  HO17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HO17    1 O17
END   
HET    AI7             37
HETSYN     AI7 3-heptyloxybenzoate
HETNAM     AI7 3-(heptyloxy)benzoic acid
FORMUL      AI7    C14 H20 O3

RESIDUE   AIA     41
CONECT      C2     4 C5   C6   N1   H2
CONECT      C3     4 C7   C8   N1   H3
CONECT      C4     3 C9   N1   O10
CONECT      C5     4 C2   C7   H51  H52
CONECT      C6     2 C2   C11
CONECT      C7     4 C3   C5   H71  H72
CONECT      C8     4 C3   N12  H81  H82
CONECT      C9     4 C4   C13  N14  H9
CONECT      N1     3 C2   C3   C4
CONECT      O10    1 C4
CONECT      C11    2 C6   H11
CONECT      N12    3 C8  H121 H122
CONECT      C13    4 C9   C16  C17  H13
CONECT      N14    3 C9  H141 H142
CONECT      C16    4 C13  C18 H161 H162
CONECT      C17    4 C13  C19 H171 H172
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C17  C18 H191 H192
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 C13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    AIA             41
HETNAM     AIA (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-Y
HETNAM   2 AIA L]-1-CYCLOPENTYL-2-OXOETHANAMINE
FORMUL      AIA    C14 H23 N3 O1

RESIDUE   AIB     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HO2
CONECT      CB1    4 CA  HB11 HB12 HB13
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HO2    1 OXT
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
END   
HET    AIB             16
HETNAM     AIB ALPHA-AMINOISOBUTYRIC ACID
FORMUL      AIB    C4 H9 N1 O2

RESIDUE   AIC     43
CONECT      C8     3 C7   C9   HC8
CONECT      C5     3 C4   C7   C11
CONECT      C6     4 C1   C12  C16  S1
CONECT      N1     3 C3   C14  HN1
CONECT      C2     3 C12  O1   O2
CONECT      N3     3 C12  C13  C15
CONECT      C4     4 C5   C3   N2   HC4
CONECT      C1     4 C6   HC1  HC2  HC3
CONECT      C3     3 N1   C4   O3
CONECT      C7     3 C8   C5   HC7
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11 HC01
CONECT      C11    3 C5   C10 HC11
CONECT      C12    4 C6   C2   N3  HC21
CONECT      C13    4 N3   C14  S1  HC31
CONECT      C14    4 N1   C13  C15 HC41
CONECT      C15    3 N3   C14  O4
CONECT      C16    4 C6  H161 H162 H163
CONECT      N2     3 C4  HN21 HN22
CONECT      O1     1 C2
CONECT      O2     2 C2   HO2
CONECT      O3     1 C3
CONECT      O4     1 C15
CONECT      S1     2 C6   C13
CONECT      HC8    1 C8
CONECT      HN1    1 N1
CONECT      HC4    1 C4
CONECT      HC1    1 C1
CONECT      HC2    1 C1
CONECT      HC3    1 C1
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     HC11    1 C11
CONECT     HC21    1 C12
CONECT     HC31    1 C13
CONECT     HC41    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO2    1 O2
END   
HET    AIC             43
HETSYN     AIC AMPICILLIN; D(-)-ALPHA-AMINOBENZYLPENICILLIN; 6-[D(-)-A
HETSYN   2 AIC LPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID
HETNAM     AIC (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3
HETNAM   2 AIC -DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CAR
HETNAM   3 AIC BOXYLIC ACID
FORMUL      AIC    C16 H19 N3 O4 S1

RESIDUE   AIG     43
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N3     3 C3  HN31 HN32
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    AIG             43
HETNAM     AIG 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5
HETNAM   2 AIG -DIOL
FORMUL      AIG    C12 H25 N1 O5

RESIDUE   AIH     65
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C34
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30  C33  C34  H32
CONECT      C33    4 C32 H331 H332 H333
CONECT      C34    4 N28  C32 H341 H342
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    AIH             65
HETSYN     AIH COMPOUND 15
HETNAM     AIH (2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ET
HETNAM   2 AIH HOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOX
HETNAM   3 AIH ATHIIN-6-OL
FORMUL      AIH    C28 H31 N1 O4 S1

RESIDUE   AIJ     62
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  C28  N29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      N29    3 C27  C30  C33
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N29  C32 H331 H332
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    AIJ             62
HETSYN     AIJ COMPOUND 18
HETNAM     AIJ (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1-
HETNAM   2 AIJ YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
FORMUL      AIJ    C27 H29 N1 O4 S1

RESIDUE   AIK     72
CONECT      C14    3 C10  C13  H14
CONECT      C10    3 C14  N9   C11
CONECT      N9     3 C10  C8   H9
CONECT      C8     3 N9   C6   O8
CONECT      C6     3 C8   C7   N5
CONECT      C7     3 C6   C3   H7
CONECT      C3     3 C7   N2   C4
CONECT      N2     3 C3   C1   H2
CONECT      C1     3 N2   O1   H1
CONECT      O1     1 C1
CONECT      C4     3 C3   N5   H4
CONECT      N5     3 C6   C4   C5
CONECT      C5     4 N5   H51  H52  H53
CONECT      O8     1 C8
CONECT      C11    3 C10  N12  H11
CONECT      N12    3 C11  C12  C13
CONECT      C12    4 N12 H121 H122 H123
CONECT      C13    3 C14  N12  C15
CONECT      C15    3 C13  O15  N16
CONECT      O15    1 C15
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  N21  S18
CONECT      N21    2 C17  C20
CONECT      C20    3 N21  C25  C19
CONECT      C25    3 C20  O25  N26
CONECT      O25    1 C25
CONECT      N26    3 C25  C27  H26
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C29  C32  C31
CONECT      C32    4 N30 H321 H322 H323
CONECT      C31    4 N30 H311 H312 H313
CONECT      C19    3 C20  C22  S18
CONECT      C22    4 C19  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      S18    2 C17  C19
CONECT      H14    1 C14
CONECT      H9     1 N9
CONECT      H7     1 C7
CONECT      H2     1 N2
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H16    1 N16
CONECT      H26    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    AIK             72
HETNAM     AIK N-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-({[4-(FORMYLAMINO)-1
HETNAM   2 AIK -METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-1H-PYRR
HETNAM   3 AIK OL-2-YL]CARBONYL}AMINO)-5-ISOPROPYL-1,3-THIAZOLE-4-CARB
HETNAM   4 AIK OXAMIDE
FORMUL      AIK    C25 H34 N8 O4 S1

RESIDUE   AIL     39
CONECT      C1     4 N2   C5   H11  H12
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   C7   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C1   C4   C6   H5
CONECT      C6     4 C5   N14  H61  H62
CONECT      C7     3 C3   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  C13
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  S12 H111 H112
CONECT      S12    2 C11  C13
CONECT      C13    4 N9   S12 H131 H132
CONECT      N14    3 C6   C15 HN14
CONECT      C15    3 N14  O16  C21
CONECT      O16    1 C15
CONECT      N17    2 C18  C21
CONECT      C18    3 N17  S19  H18
CONECT      S19    2 C18  C20
CONECT      C20    3 S19  C21  H20
CONECT      C21    3 C15  N17  C20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN14    1 N14
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    AIL             39
HETNAM     AIL N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-
HETNAM   2 AIL 3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE
FORMUL      AIL    C13 H18 N4 O2 S2

RESIDUE   AIM     27
CONECT      C01    4 C02  C06 HC11 HC12
CONECT      C02    4 C01  C03  N20 HC21
CONECT      C03    4 C02  C04 HC31 HC32
CONECT      C04    4 C03  C05 HC41 HC42
CONECT      C05    3 C04  C06  C22
CONECT      C06    4 C01  C05 HC61 HC62
CONECT      N20    3 C02 HN11 HN12
CONECT      C22    3 C05  N23  C26
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  N27
CONECT      N25    2 C24  C26
CONECT      C26    3 C22  N25 H261
CONECT      N27    3 C24 HN21 HN22
CONECT     HC11    1 C01
CONECT     HC12    1 C01
CONECT     HC21    1 C02
CONECT     HC31    1 C03
CONECT     HC32    1 C03
CONECT     HC41    1 C04
CONECT     HC42    1 C04
CONECT     HC61    1 C06
CONECT     HC62    1 C06
CONECT     HN11    1 N20
CONECT     HN12    1 N20
CONECT     H261    1 C26
CONECT     HN21    1 N27
CONECT     HN22    1 N27
END   
HET    AIM             27
HETNAM     AIM 4-(4-AMINO-CYCLOHEXYLIDENE)-4H-IMIDAZOL-2-YLAMINE
FORMUL      AIM    C9 H14 N4

RESIDUE   AIN     21
CONECT      O1     2 C7   HO1
CONECT      C7     3 O1   O2   C3
CONECT      O2     1 C7
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   O3
CONECT      O3     2 C2   C8
CONECT      C8     3 O3   O4   C9
CONECT      O4     1 C8
CONECT      C9     4 C8   H91  H92  H93
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AIN             21
HETSYN     AIN ACETYLSALICYLIC ACID, ASPIRIN
HETNAM     AIN 2-(ACETYLOXY)BENZOIC ACID
FORMUL      AIN    C9 H8 O4

RESIDUE   AIP     87
CONECT      C4     3 N8   N9   N10
CONECT      C5     4 C6   N8   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   N1   H8
CONECT      C9     3 C8   O1   H9
CONECT      C10    3 C11  N1   O2
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C16    3 C17  N2   O3
CONECT      C17    4 C16  C18  N6   H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N3  H201 H202
CONECT      C21    3 N3   N4   N5
CONECT      C22    3 N6   N7   O4
CONECT      C23    4 C24  C25  N7   H23
CONECT      C24    3 C23  O5   O6
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      N1     3 C8   C10  HN1
CONECT      N2     3 C11  C16  HN2
CONECT      N3     3 C20  C21  HN3
CONECT      N4     3 C21 HN41 HN42
CONECT      N5     2 C21  HN5
CONECT      N6     3 C17  C22  HN6
CONECT      N7     3 C22  C23  HN7
CONECT      N8     3 C4   C5   HN8
CONECT      N9     3 C4  HN91 HN92
CONECT      N10    2 C4   HN0
CONECT      O1     1 C9
CONECT      O2     1 C10
CONECT      O3     1 C16
CONECT      O4     1 C22
CONECT      O5     1 C24
CONECT      O6     2 C24  HO6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      HN8    1 N8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      HN0    1 N10
CONECT      HO6    1 O6
END   
HET    AIP             87
HETNAM     AIP ANTIPAIN
FORMUL      AIP    C27 H44 N10 O6

RESIDUE   AIQ     32
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C9   C3
CONECT      C9     4 C2   S1   H91  H92
CONECT      C3     3 C2   N3   C4
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     3 C8   C7  HN11
CONECT      C7     3 N1   O1   C4
CONECT      O1     1 C7
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   N4
CONECT      N4     3 C6  HN41 HN42
CONECT      S1     2 C9   C10
CONECT      C10    3 S1   N5   N6
CONECT      N5     2 C10  C11
CONECT      N6     3 C10  C12 HN61
CONECT      C11    3 N5   C12 H111
CONECT      C12    3 N6   C11 H121
CONECT      H11    1 C1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
CONECT      H51    1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN61    1 N6
CONECT     H111    1 C11
CONECT     H121    1 C12
END   
HET    AIQ             32
HETNAM     AIQ 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINA
HETNAM   2 AIQ ZOLINE-4-ONE
FORMUL      AIQ    C12 H12 N6 O1 S1

RESIDUE   AIR     33
CONECT      N1     3 C2   C5   C1'
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   HC4
CONECT      C5     3 N1   C4   N6
CONECT      N6     3 C5  HN61 HN62
CONECT      C1'    4 N1   C2'  O4' HC1'
CONECT      C2'    4 C1'  C3'  O2' HC2'
CONECT      C3'    4 C2'  C4'  O3' HC3'
CONECT      C4'    4 C3'  O4'  C5' HC4'
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2' HO'2
CONECT      O3'    2 C3' HO'3
CONECT      C5'    4 C4'  O5' HC51 HC52
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O6   O7   O8
CONECT      O6     2 P    HO6
CONECT      O7     2 P    HO7
CONECT      O8     1 P
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HC1'    1 C1'
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HO'2    1 O2'
CONECT     HO'3    1 O3'
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
xxCONECT      HO6    1 O6
xxCONECT      HO7    1 O7
END   
HET    AIR             33
HETNAM     AIR 5-AMINOIMIDAZOLE RIBONUCLEOTIDE
FORMUL      AIR    C8 H14 N3 O7 P1

RESIDUE   AIS     28
CONECT      O2'    2 C2'  H1
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C2   C5
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   N6
CONECT      N6     3 C5  HN61 HN62
CONECT      H1     1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    AIS             28
HETNAM     AIS 5-AMINOIMIDAZOLE RIBONUCLEOSIDE
FORMUL      AIS    C8 H13 N3 O4

RESIDUE   AIT     62
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  C28  N29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      N29    3 C27  C30  C33
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N29  C32 H331 H332
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    AIT             62
HETSYN     AIT COMPOUND 19
HETNAM     AIT (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1-
HETNAM   2 AIT YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
FORMUL      AIT    C27 H29 N1 O4 S1

RESIDUE   AIU     65
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C34
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30  C33  C34  H32
CONECT      C33    4 C32 H331 H332 H333
CONECT      C34    4 N28  C32 H341 H342
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    AIU             65
HETSYN     AIU COMPOUND 16
HETNAM     AIU (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ET
HETNAM   2 AIU HOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOX
HETNAM   3 AIU ATHIIN-6-OL
FORMUL      AIU    C28 H31 N1 O4 S1

RESIDUE   AIZ     61
CONECT      C1     3 C2   C3   N4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   C8
CONECT      N4     2 C1   N9
CONECT      C5     3 C2   N9   C10
CONECT      C6     3 C2   C11  H6
CONECT      C7     3 C3   C12  H7
CONECT      C8     3 C3   C13  H8
CONECT      N9     3 N4   C5   HN9
CONECT      C10    3 C5   C14  H10
CONECT      C11    3 C6   C14  H11
CONECT      C12    3 C7   C15  N16
CONECT      C13    3 C8   C15  C17
CONECT      C14    3 C10  C11  N18
CONECT      C15    3 C12  C13  H15
CONECT      N16    3 C12  C19  H16
CONECT      C17    3 C13  O20  O35
CONECT      N18    3 C14  C21  H18
CONECT      C19    3 N16  C22  O23
CONECT      O20    2 C17  H20
CONECT      C21    3 N18  C24  C25
CONECT      C22    4 C19  C26 H221 H222
CONECT      O23    1 C19
CONECT      C24    3 C21  C27 CL28
CONECT      C25    3 C21  C29  H25
CONECT      C26    4 C22  C30 H261 H262
CONECT      C27    3 C24  C31  H27
CONECT     CL28    1 C24
CONECT      C29    3 C25  C31  H29
CONECT      C30    4 C26  N32 H301 H302
CONECT      C31    3 C27  C29  H31
CONECT      N32    3 C30  C33  C34
CONECT      C33    4 N32 H331 H332 H333
CONECT      C34    4 N32 H341 H342 H343
CONECT      O35    1 C17
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT      H18    1 N18
xxCONECT      H20    1 O20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    AIZ             61
HETNAM     AIZ 3-{6-[(2-CHLOROPHENYL)AMINO]-1H-INDAZOL-3-YL}-5-{[4-(DI
HETNAM   2 AIZ METHYLAMINO)BUTANOYL]AMINO}BENZOIC ACID
FORMUL      AIZ    C26 H26 Cl1 N5 O3

RESIDUE   AJ3     19
CONECT      S5     2 C6B  HS5
CONECT      C6B    3 S5   C7   H6B
CONECT      C7     3 C6B  C8B  H7
CONECT      C8B    4 C7   S9  H8B1 H8B2
CONECT      S9     3 C8B  C10  O13
CONECT      C10    4 S9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11 H121 H122
CONECT      O13    1 S9
CONECT      HS5    1 S5
CONECT      H6B    1 C6B
CONECT      H7     1 C7
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    AJ3             19
HETNAM     AJ3 3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL
FORMUL      AJ3    C6 H10 O1 S2

RESIDUE   AJA     65
CONECT      O27    1 C16
CONECT      C16    3 O27  O26  C10
CONECT      O26    2 C16 HO26
CONECT      C10    3 C16  C9   C11
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   C13  H8
CONECT      C7     3 C8   C6   C2
CONECT      C6     3 C7   O15  C5
CONECT      O15    2 C6  HO15
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C19  C3
CONECT      C19    4 C4   C25  C20  C24
CONECT      C25    4 C19 H251 H252 H253
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C28 H231 H232
CONECT      C28    4 C23  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      C24    4 C19 H241 H242 H243
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   O1
CONECT      O1     2 C2   C14
CONECT      C14    4 O1   C18  C17  C13
CONECT      C18    4 C14 H181 H182 H183
CONECT      C17    4 C14 H171 H172 H173
CONECT      C13    4 C8   C14  C12  H13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C10  C12  H11
CONECT     HO26    1 O26
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT     HO15    1 O15
CONECT      H5     1 C5
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H3     1 C3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
END   
HET    AJA             65
HETSYN     AJA AJULEMIC ACID; CT-3; IP-751; 1',1'-DIMETHYLHEPTYL-DELTA
HETSYN   2 AJA 8-TETRAHYDROCANNABINOL-11-OIC ACID
HETNAM     AJA (6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-HYDROXY-6,6-DIMETHY
HETNAM   2 AJA L-6A,7,10,10A-TETRAHYDRO-6H-BENZO[C]CHROMENE-9-CARBOXYL
HETNAM   3 AJA IC ACID
FORMUL      AJA    C25 H36 O4

RESIDUE   AJM     44
CONECT      O1     2 C15  HO1
CONECT      C15    4 O1   C5   C14  H15
CONECT      C5     4 C15  C4   C6   C1
CONECT      C4     4 C5   C3   H41  H42
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C6   C10  N1
CONECT      C10    3 C9   C11  H10
CONECT      C14    4 C15  C13  C3   H14
CONECT      C13    4 C14  C16  C12  H13
CONECT      C16    4 C13  C17 H161 H162
CONECT      C3     4 C4   C14  N2   H3
CONECT      N2     3 C3   C17  C2
CONECT      C17    4 C16  N2   O2   H17
CONECT      O2     2 C17  HO2
CONECT      C2     4 N2   C12  C1   H2
CONECT      C12    4 C13  C2  H121 H122
CONECT      C1     4 C5   C2   N1   H1
CONECT      N1     3 C11  C1   C18
CONECT      C18    4 N1  H181 H182 H183
CONECT      HO1    1 O1
CONECT      H15    1 C15
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3     1 C3
CONECT      H17    1 C17
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1     1 C1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    AJM             44
HETNAM     AJM AJMALINE
FORMUL      AJM    C18 H22 N2 O2

RESIDUE   AKA    105
CONECT      O15    1 C42
CONECT      C42    3 O15  C40  C39
CONECT      C40    4 C42  C38 H401 H402
CONECT      C38    4 C40  C37 H381 H382
CONECT      C39    4 C42  C41  O14  H39
CONECT      C41    4 C39 H411 H412 H413
CONECT      O14    2 C39  C37
CONECT      C37    4 C38  O14  O13  H37
CONECT      O13    2 C37  C35
CONECT      C35    4 O13  C34  C33  H35
CONECT      C34    4 C35  C36  O11  H34
CONECT      C36    4 C34 H361 H362 H363
CONECT      O11    2 C34  C31
CONECT      C33    4 C35  O12  C32  H33
CONECT      O12    2 C33  H12
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 O11  C32  O4'  H31
CONECT      O4'    2 C31  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O5'    2 C5'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C3'  C8'  C7'
CONECT      C8'    4 N3' H8'1 H8'2 H8'3
CONECT      C7'    4 N3' H7'1 H7'2 H7'3
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O5'  C2'  O7   H1'
CONECT      O7     2 C1'  C7
CONECT      C7     4 O7   C8   C20  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O9   C13  C10
CONECT      O9     2 C9   HO9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C20    3 C7   C19  C6
CONECT      C19    3 C20  C10  C11
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 C19  C18  H11
CONECT      C18    3 C11  C17  C12
CONECT      C17    3 C18  C6   C5
CONECT      C6     3 C20  C17  O6
CONECT      O6     2 C6   HO6
CONECT      C12    3 C18  O3   C15
CONECT      O3     1 C12
CONECT      C15    3 C12  C1   C16
CONECT      C1     3 C15  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C16    3 C15  C5   C4
CONECT      C5     3 C17  C16  O5
CONECT      O5     1 C5
CONECT      C4     3 C3   C16  O4
CONECT      O4     2 C4   HO4
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H37    1 C37
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H33    1 C33
CONECT      H12    1 O12
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H3'    1 C3'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
END   
HET    AKA            105
HETSYN     AKA 10-{4-DIMETHYLAMINO-5-[4-HYDROXY-6-METHYL-5-(6-METHYL-5
HETSYN   2 AKA -OXO-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRANE-2-YLOX
HETSYN   3 AKA Y]-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY}-8-ETHYL-1,8,11-TR
HETSYN   4 AKA IHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE
HETNAM     AKA 10-DECARBOXYMETHYLACLACINOMYCIN A (DCMAA)
FORMUL      AKA    C40 H51 N1 O13

RESIDUE   AKB     15
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   N4   H21
CONECT      C3     3 C2   C4   O3
CONECT      C4     4 C3   H41  H42  H43
CONECT      O3     1 C3
CONECT      N4     3 C2  HN41 HN42
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    AKB             15
HETNAM     AKB 2-AMINO-3-KETOBUTYRIC ACID
FORMUL      AKB    C4 H7 N1 O3

RESIDUE   AKC     85
CONECT      O01    2 C02  C44
CONECT      C02    3 O01  O03  NP4
CONECT      O03    1 C02
CONECT      NP4    3 C02  C05  HP4
CONECT      C05    4 NP4  C06  C36  H05
CONECT      C06    4 C05  O07  C08  H06
CONECT      O07    2 C06  H07
CONECT      C08    4 C06  C09 H081 H082
CONECT      C09    4 C08  C10  C17  N29
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C09  O18  C35
CONECT      O18    1 C17
CONECT      C19    4 C20  C28  C35  H19
CONECT      C20    4 C19  C22  O49  H20
CONECT      C22    4 C20  C23  N50  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C19  C23  C27
CONECT      N29    3 C09  C30  H29
CONECT      C30    3 N29  C35  H30
CONECT      C35    3 C17  C19  C30
CONECT      C36    4 C05  C37 H361 H362
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      C44    4 O01  C45 H441 H442
CONECT      C45    4 C44  O46 H451 H452
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      O49    2 C20  C51
CONECT      N50    3 C22  C51  H50
CONECT      C51    3 O49  N50  O52
CONECT      O52    1 C51
CONECT      HP4    1 NP4
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 O07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H50    1 N50
END   
HET    AKC             85
HETSYN     AKC 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,
HETSYN   2 AKC 8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-
HETSYN   3 AKC 8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUT
HETSYN   4 AKC AN-2-YLCARBAMATE
HETNAM     AKC 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3
HETNAM   2 AKC A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-B
HETNAM   3 AKC ENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDR
HETNAM   4 AKC OXYPROPYLCARBAMATE
FORMUL      AKC    C36 H39 N3 O7

RESIDUE   AKG     16
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O5   C3
CONECT      O5     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
END   
HET    AKG             16
HETNAM     AKG 2-OXYGLUTARIC ACID
FORMUL      AKG    C5 H6 O5

RESIDUE   AKL     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD2  OD1
CONECT      OD2    2 CG   HD2
CONECT      OD1    1 CG
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    CL1  HM1  HM2
CONECT      CL1    1 CM
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    AKL             18
HETSYN     AKL ASPARTIC ACID CHLOROMETHYL KETONE
HETNAM     AKL 3-AMINO-5-CHLORO-4-OXOPENTANOIC ACID
FORMUL      AKL    C5 H8 Cl1 N1 O3

RESIDUE   AKN     83
CONECT      C1     4 O2   C3   O8   H1
CONECT      O2     2 C1   C16
CONECT      C3     4 C1   C4   O32  H3
CONECT      C4     4 C3   C5   O33  H4
CONECT      C5     4 C4   O6   C7   H5
CONECT      O6     2 C5   HO6
CONECT      C7     4 C5   O8   C9   H7
CONECT      O8     2 C1   C7
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      C11    4 N12  C13  C19  H11
CONECT      N12    3 C11  C35 HN12
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C13  N15  C16  H14
CONECT      N15    3 C14 H151 H152
CONECT      C16    4 O2   C14  C17  H16
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C11  C17  O20  H19
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  O29  H21
CONECT      C22    4 C21  O23  C24  H22
CONECT      O23    2 C22 HO23
CONECT      C24    4 C22  N25  C26  H24
CONECT      N25    3 C24 H251 H252
CONECT      C26    4 C24  O27  C28  H26
CONECT      O27    2 C26 HO27
CONECT      C28    4 C26  O29  C30  H28
CONECT      O29    2 C21  C28
CONECT      C30    4 C28  O31 H301 H302
CONECT      O31    2 C30 HO31
CONECT      O32    2 C3  HO32
CONECT      O33    2 C4  HO33
CONECT      N34    3 C39 H341 H342
CONECT      C35    3 N12  O36  C37
CONECT      O36    1 C35
CONECT      C37    4 C35  C38  O40  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 N34  C38 H391 H392
CONECT      O40    2 C37 HO40
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H11    1 C11
CONECT     HN12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HO23    1 O23
CONECT      H24    1 C24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H26    1 C26
CONECT     HO27    1 O27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     HO31    1 O31
CONECT     HO32    1 O32
CONECT     HO33    1 O33
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     HO40    1 O40
END   
HET    AKN             83
HETSYN     AKN AMIKACIN
HETNAM     AKN (2R)-4-AMINO-N-{(1R,2S,3S,4R,5S)-5-AMINO-2-[(3-AMINO-3-
HETNAM   2 AKN DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-4-[(6-AMINO-6-DEOXY-A
HETNAM   3 AKN LPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDRO
HETNAM   4 AKN XYBUTANAMIDE
FORMUL      AKN    C22 H43 N5 O13

RESIDUE   AKP    122
CONECT      C1     4 C2   C3   N7   H1
CONECT      C2     4 C1   O1   C11  O15
CONECT      O1     2 C2   HO1
CONECT      C3     4 C1   C4  H31A  H32
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   H51  H52
CONECT      N1     3 C6   C11  HN1
CONECT      C6     4 N1   C7   C8   H6
CONECT      C7     3 C6   O2   O3
CONECT      O2     1 C7
CONECT      C8     4 C6   C9   H81  H82
CONECT      C9     3 C8   C10  C39
CONECT      O3     2 C7   HO3
CONECT      C10    3 C9   C38  H10
CONECT      C11    3 C2   N1   O5
CONECT      O5     1 C11
CONECT      C12    3 N3   C37  H12
CONECT      N3     2 C12  C13
CONECT      C13    3 N3   C14  H13
CONECT      C14    3 C13  C15  N2
CONECT      C15    3 C14  O9   N4
CONECT      O9     1 C15
CONECT      N4     3 C15  C16  HN4
CONECT      C16    4 N4   C17  C18  H16
CONECT      C17    3 C16  O12  N5
CONECT      O12    1 C17
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C18  C28  C29  H19
CONECT      N5     3 C17  C20  HN5
CONECT      C20    4 N5   C21  C22  H20
CONECT      C21    3 C20  O13  N6
CONECT      O13    1 C21
CONECT      C22    4 C20  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22  C30 H241 H242
CONECT      N6     3 C21  C25  HN6
CONECT      C25    4 N6   C26  C27  H25
CONECT      C26    3 C25  O14  N7
CONECT      O14    1 C26
CONECT      C27    4 C25  C31 H271 H272
CONECT      N7     3 C1   C26  HN7
CONECT      C28    4 C19 H281 H282 H283
CONECT      C29    4 C19 H291 H292 H293
CONECT      C30    4 C24 H301 H302 H303
CONECT      C31    4 C27  C32  C33  H31
CONECT      C32    4 C31  C34 H321 H322
CONECT      C33    4 C31  C35 H331 H332
CONECT      C34    4 C32  C36 H341 H342
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C34  C35 H361 H362
CONECT      C37    3 C12  N2   H37
CONECT      N2     2 C14  C37
CONECT      C39    3 C9   C41  H39
CONECT      C38    3 C10  C40  H38
CONECT      C40    3 C38  C41  O6
CONECT      C41    3 C39  C40  H41
CONECT      O6     2 C40  P1
CONECT      P1     4 O6   O8   O10  O7
CONECT      O8     1 P1
CONECT      O10    2 P1   H2
CONECT      O7     2 P1   HO7
CONECT      O15    2 C2   H15
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO3    1 O3
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      HN5    1 N5
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN6    1 N6
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HN7    1 N7
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H2     1 O10
xxCONECT      HO7    1 O7
CONECT      H15    1 O15
END   
HET    AKP            122
HETNAM     AKP N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1-
HETNAM   2 AKP CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-DIHY
HETNAM   3 AKP DROXY-2-OXOETHYL]BUT-3-ENYL}-3-CYCLOHEXYLALANINAMIDE
FORMUL      AKP    C41 H60 N7 O13 P1

RESIDUE   AKR      9
CONECT      CA     3 CB   C    HA1
CONECT      CB     3 CA   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    AKR              9
HETNAM     AKR ACRYLIC ACID
FORMUL      AKR    C3 H4 O2

RESIDUE   AKT     70
CONECT      O12    1 C12
CONECT      C12    3 O12  C15  C18
CONECT      C15    3 C12  C1   C16
CONECT      C1     3 C15  C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C16    3 C15  C4   C5
CONECT      C4     3 C3   C16  O4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C16  O5   C17
CONECT      O5     1 C5
CONECT      C18    3 C12  C17  C11
CONECT      C17    3 C5   C18  C6
CONECT      C6     3 C17  O6   C20
CONECT      O6     2 C6   HO6
CONECT      C11    3 C18  C19  H11
CONECT      C19    3 C11  C10  C20
CONECT      C10    4 C19  C9  H101 H102
CONECT      C20    3 C6   C19  C7
CONECT      C7     4 C20  C8   O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C10  C8   O9   C13
CONECT      O9     2 C9   HO9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O7     2 C7   C1'
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3'  C8'  C7'
CONECT      C8'    4 N3' H8'1 H8'2 H8'3
CONECT      C7'    4 N3' H7'1 H7'2 H7'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  H1
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT      H4'    1 C4'
CONECT      H1     1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    AKT             70
HETSYN     AKT 10-(4-DIMETHYLAMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN
HETSYN   2 AKT -2-YLOXY)-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO
HETSYN   3 AKT -NAPHTHACENE-5,12-DIONE
HETNAM     AKT 10-DECARBOXYMETHYLACLACINOMYCIN T (DCMAT)
FORMUL      AKT    C28 H33 N1 O8

RESIDUE   AKV     52
CONECT      O20    1 C5
CONECT      C5     3 O20  C17  C16
CONECT      C17    3 C5   C6   C18
CONECT      C6     3 C17  O21  C20
CONECT      O21    2 C6   H21
CONECT      C16    3 C5   C4   C21
CONECT      C4     3 C16  O19  C3
CONECT      O19    2 C4   H19
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C21  H1
CONECT      C21    3 C16  C1   C12
CONECT      C12    3 C21  O18  C18
CONECT      O18    1 C12
CONECT      C18    3 C17  C12  C11
CONECT      C11    3 C18  C19  H11
CONECT      C19    3 C11  C10  C20
CONECT      C10    4 C19  C14 H101 H102
CONECT      C14    3 C10  O16  O17
CONECT      O16    2 C14  C15
CONECT      C15    4 O16 H151 H152 H153
CONECT      O17    1 C14
CONECT      C20    3 C6   C19  C7
CONECT      C7     4 C20  O22  C8   H7
CONECT      O22    2 C7   H22
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O23  C13  H9
CONECT      O23    2 C9   H23
CONECT      C13    4 C9   C22 H131 H132
CONECT      C22    4 C13 H221 H222 H223
CONECT      H21    1 O21
CONECT      H19    1 O19
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H7     1 C7
CONECT      H22    1 O22
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H23    1 O23
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    AKV             52
HETSYN     AKV DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)
HETNAM     AKV {3-[(1R,3S)-1,3-DIHYDROXYPENTYL]-4,5,9,10-TETRAHYDROXY-
HETNAM   2 AKV 2-ANTHRYL}ACETATE
FORMUL      AKV    C22 H22 O8

RESIDUE   AKY    111
CONECT      O15    1 C42
CONECT      C42    3 O15  C40  C39
CONECT      C40    4 C42  C38 H401 H402
CONECT      C38    4 C40  C37 H381 H382
CONECT      C39    4 C42  C41  O14  H39
CONECT      C41    4 C39 H411 H412 H413
CONECT      O14    2 C39  C37
CONECT      C37    4 C38  O14  O13  H37
CONECT      O13    2 C37  C35
CONECT      C35    4 O13  C34  C33  H35
CONECT      C34    4 C35  C36  O11  H34
CONECT      C36    4 C34 H361 H362 H363
CONECT      O11    2 C34  C31
CONECT      C33    4 C35  O12  C32  H33
CONECT      O12    2 C33  H12
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 O11  C32  O18  H31
CONECT      O7     2 C7   C45
CONECT      C7     4 O7   C8   C20  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O9   C13  C10
CONECT      O9     2 C9   HO9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C20    3 C7   C19  C6
CONECT      C19    3 C20  C10  C11
CONECT      C10    4 C9   C19  C43  H10
CONECT      C11    3 C19  C18  H11
CONECT      C18    3 C11  C17  C12
CONECT      C17    3 C18  C6   C5
CONECT      C6     3 C20  C17  O6
CONECT      O6     2 C6   HO6
CONECT      C12    3 C18  O3   C15
CONECT      O3     1 C12
CONECT      C15    3 C12  C1   C16
CONECT      C1     3 C15  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C16    3 C15  C5   C4
CONECT      C5     3 C17  C16  O5
CONECT      O5     1 C5
CONECT      C4     3 C3   C16  O4
CONECT      O4     2 C4   HO4
CONECT      O18    2 C31  C48
CONECT      C45    4 O7   O19  C46  H45
CONECT      C43    3 C10  O16  O17
CONECT      O16    1 C43
CONECT      O17    2 C43  C44
CONECT      C44    4 O17 H441 H442 H443
CONECT      O19    2 C45  C49
CONECT      C47    4 N11  C46  C48  H47
CONECT      N11    3 C47  C52  C51
CONECT      C52    4 N11 H521 H522 H523
CONECT      C51    4 N11 H511 H512 H513
CONECT      C46    4 C45  C47 H461 H462
CONECT      C48    4 O18  C47  C49  H48
CONECT      C49    4 O19  C48  C50  H49
CONECT      C50    4 C49 H501 H502 H503
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HO9    1 O9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT      H45    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H12    1 O12
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H49    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    AKY            111
HETSYN     AKY ACLACINOMYCIN Y
HETNAM     AKY METHYL (2S,4R)-2-ETHYL-2,5,7-TRIHYDROXY-6,11-DIOXO-4-{[
HETNAM   2 AKY 2,3,6-TRIDEOXY-4-O-{2,6-DIDEOXY-4-O-[(2S,6S)-6-METHYL-5
HETNAM   3 AKY -OXOTETRAHYDRO-2H-PYRAN-2-YL]-ALPHA-D-LYXO-HEXOPYRANOSY
HETNAM   4 AKY L}-3-(DIMETHYLAMINO)-D-RIBO-HEXOPYRANOSYL]OXY}-1,2,3,4,
HETNAM   5 AKY 6,11-HEXAHYDROTETRACENE-1-CARBOXYLATE
FORMUL      AKY    C42 H53 N1 O15

RESIDUE    AL      1
END   
HET    AL               1
HETNAM     AL  ALUMINUM ION
FORMUL      AL     Al1 3+

RESIDUE   AL0     17
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   NG   HB1  HB2
CONECT      NG     3 CB   OD1  ND2
CONECT      OD1    2 NG   HD1
CONECT      ND2    2 NG   OE
CONECT      OE     1 ND2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 OD1
CONECT      HXT    1 OXT
END   
HET    AL0             17
HETSYN     AL0 L-ALANOSINE
HETNAM     AL0 3-[HYDROXY(NITROSO)AMINO]-L-ALANINE
FORMUL      AL0    C3 H7 N3 O4

RESIDUE   AL1     37
CONECT      C3     3 S1   S2   C4
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5  H101 H102
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C21  C17  H22
CONECT      C24    4 O23 H241 H242 H243
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   N21  O1A  O2A
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      S2     2 C3   C6
CONECT      C6     3 S2   C5   S7
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C3   C5   H4
CONECT      N8     3 C9   S7   C17
CONECT      S7     4 C6   N8   O3B  O4B
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      C17    3 C22  N8   C18
CONECT      C18    3 C19  C17  H18
CONECT      O23    2 C21  C24
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      H18    1 C18
END   
HET    AL1             37
HETSYN     AL1 AL7182
HETNAM     AL1 3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-
HETNAM   2 AL1 THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL1    C13 H14 N2 O5 S3

RESIDUE   AL2     38
CONECT      C3     3 S1   C4   S2
CONECT      O5     2 C10  HO5
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 O5   C9   C5   H10
CONECT      C11    3 C12  C16  N8
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O6
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      O6     2 C14  C17
CONECT      C17    4 O6  H171 H172 H173
CONECT      HO5    1 O5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    AL2             38
HETSYN     AL2 AL5424
HETNAM     AL2 3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2
HETNAM   2 AL2 -E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL2    C13 H14 N2 O6 S3

RESIDUE   AL3     34
CONECT      C3     3 S1   C4   S2
CONECT      O5     2 C10  HO5
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 O5   C9   C5   H10
CONECT      C11    4 C12  N8  H111 H112
CONECT      C12    3 C11  C13  S16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  S16  H15
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      S16    2 C12  C15
CONECT      HO5    1 O5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
END   
HET    AL3             34
HETSYN     AL3 AL5300
HETNAM     AL3 3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2-
HETNAM   2 AL3 E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL3    C11 H12 N2 O5 S4

RESIDUE   AL4     41
CONECT      C3     3 S1   C4   S2
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5   N15  H10
CONECT      C11    4 C12  N8  H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      C14    4 O13 H141 H142 H143
CONECT      C16    4 N15  C17 H161 H162
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      N15    3 C10  C16  HNF
CONECT      O13    2 C12  C14
CONECT      C17    4 C16 H171 H172 H173
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      HNF    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    AL4             41
HETSYN     AL4 AL4623
HETNAM     AL4 (R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIE
HETNAM   2 AL4 NO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL4    C11 H19 N3 O5 S3

RESIDUE   AL5     35
CONECT      C3     3 S1   C4   S2
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C13 H161 H162 H163
CONECT      O2A    1 S1
CONECT      O1A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O2A  O1A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   S7   HN8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
END   
HET    AL5             35
HETSYN     AL5 AL5917
HETNAM     AL5 THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZY
HETNAM   2 AL5 LAMIDE)
FORMUL      AL5    C12 H14 N2 O4 S3

RESIDUE   AL6     35
CONECT      C3     3 S1   C4   S2
CONECT      O5     2 C15  C17
CONECT      C9     3 C10  N8   H9
CONECT      C10    3 C9   C5   H10
CONECT      C11    3 C12  C16  N8
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 O5   C14  C16
CONECT      C16    3 C11  C15  H16
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      C17    4 O5  H171 H172 H173
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    AL6             35
HETSYN     AL6 AL6528
HETNAM     AL6 2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SU
HETNAM   2 AL6 LFINAMIDE-1,1-DIOXIDE
FORMUL      AL6    C13 H12 N2 O5 S3

RESIDUE   AL7     42
CONECT      C3     3 S1   S2   C4
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5   N15  H10
CONECT      C16    4 N15 H161 H162 H163
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C21  C17  H22
CONECT      C24    4 O23 H241 H242 H243
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   N21  O1A  O2A
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      S2     2 C3   C6
CONECT      C6     3 S2   C5   S7
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C3   C5   H4
CONECT      N8     3 C9   S7   C17
CONECT      S7     4 C6   N8   O3B  O4B
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N15    3 C10  C16  HNF
CONECT      C17    3 C22  N8   C18
CONECT      C18    3 C19  C17  H18
CONECT      O23    2 C21  C24
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      HNF    1 N15
CONECT      H18    1 C18
END   
HET    AL7             42
HETSYN     AL7 AL7099A
HETNAM     AL7 (S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-TH
HETNAM   2 AL7 IENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL7    C14 H17 N3 O5 S3

RESIDUE   AL8     42
CONECT      C3     3 S1   S2   C4
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5   N15  H10
CONECT      C16    4 N15 H161 H162 H163
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C21  C17  H22
CONECT      C24    4 O23 H241 H242 H243
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   N21  O1A  O2A
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      S2     2 C3   C6
CONECT      C6     3 S2   C5   S7
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C3   C5   H4
CONECT      N8     3 C9   S7   C17
CONECT      S7     4 C6   N8   O3B  O4B
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N15    3 C10  C16  HNF
CONECT      C17    3 C22  N8   C18
CONECT      C18    3 C19  C17  H18
CONECT      O23    2 C21  C24
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      HNF    1 N15
CONECT      H18    1 C18
END   
HET    AL8             42
HETSYN     AL8 AL7089A
HETNAM     AL8 (R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-TH
HETNAM   2 AL8 IENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL8    C14 H17 N3 O5 S3

RESIDUE   AL9     36
CONECT      C3     3 S1   C4   S2
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O2A    1 S1
CONECT      O1A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O2A  O1A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   S7   HN8
CONECT      O16    2 C13  C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    AL9             36
HETSYN     AL9 AL5927
HETNAM     AL9 N-[(4-METHOXYPHENYL)METHYL]2,5-THIOPHENEDESULFONAMIDE
FORMUL      AL9    C12 H14 N2 O5 S3

RESIDUE   ALA     13
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    ALA             13
HETNAM     ALA ALANINE
FORMUL      ALA    C3 H7 N1 O2

RESIDUE   ALB    126
CONECT      C1     3 C19  N3   O1
CONECT      C2     3 C7   N1   O2
CONECT      C3     3 C18  N4   O3
CONECT      C4     3 C8   N2   O4
CONECT      C5     3 C20  N5   O5
CONECT      C6     4 C9   C21  N1   H6
CONECT      C7     4 C2   C10  N2   H7
CONECT      C8     4 C4   C11  N12  H8
CONECT      C9     4 C6   C12  H92  H91
CONECT      C10    4 C7   C13 H102 H101
CONECT      C11    4 C8   C14 H112 H111
CONECT      C12    4 C9   C15 H122 H121
CONECT      C13    4 C10  C16 H132 H131
CONECT      C14    4 C11  C17 H142 H141
CONECT      C15    4 C12  N3  H152 H151
CONECT      C16    4 C13  N4  H162 H161
CONECT      C17    4 C14  N5  H172 H171
CONECT      C18    4 C3  H183 H182 H181
CONECT      C19    4 C1  H193 H192 H191
CONECT      C20    4 C5  H203 H202 H201
CONECT      C21    3 C6   N6   O9
CONECT      C22    4 C23  C24  N6   H22
CONECT      C23    4 C22  O10 H232 H231
CONECT      C24    3 C22  N7   O11
CONECT      C25    4 C26  C27  N7   H25
CONECT      C26    3 C25  O12  O13
CONECT      C27    4 C25  C31  O14  H27
CONECT      C28    4 C29  C31  O18  H28
CONECT      C29    4 C28  C30  O17  H29
CONECT      C30    4 C29  S    N9   H30
CONECT      C31    4 C27  C28  S    H31
CONECT      C32    3 N8   N9   O15
CONECT      C33    3 C35  N9   H33
CONECT      C34    3 C35  N8   N11
CONECT      C35    3 C33  C34  H35
CONECT      C36    4 N8  H363 H362 H361
CONECT      C37    3 N10  N11  O16
CONECT      S      2 C30  C31
CONECT      N1     3 C2   C6   H1
CONECT      N2     3 C4   C7   H2
CONECT      N3     3 C1   C15  O6
CONECT      N4     3 C3   C16  O7
CONECT      N5     3 C5   C17  O8
CONECT      N6     3 C21  C22  H6N
CONECT      N7     3 C24  C25 H7N1
CONECT      N8     3 C32  C34  C36
CONECT      N9     3 C30  C32  C33
CONECT      N10    3 C37 H1N3 H1N2
CONECT      N11    2 C34  C37
CONECT      N12    3 C8  H1N4 H1N5
CONECT      O1     2 C1   FE
CONECT      O2     1 C2
CONECT      O3     2 C3   FE
CONECT      O4     1 C4
CONECT      O5     2 C5   FE
CONECT      O6     2 FE   N3
CONECT      O7     2 FE   N4
CONECT      O8     2 FE   N5
CONECT      O9     1 C21
CONECT      O10    2 C23  H10
CONECT      O11    1 C24
CONECT      O12    2 C26  H12
CONECT      O13    1 C26
CONECT      O14    2 C27  H14
CONECT      O15    1 C32
CONECT      O16    1 C37
CONECT      O17    2 C29  H17
CONECT      O18    2 C28  H18
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT      H22    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H363    1 C36
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H6N    1 N6
CONECT     H7N1    1 N7
CONECT     H1N3    1 N10
CONECT     H1N2    1 N10
CONECT     H1N4    1 N12
CONECT     H1N5    1 N12
CONECT      H10    1 O10
xxCONECT      H12    1 O12
CONECT      H14    1 O14
CONECT      H17    1 O17
CONECT      H18    1 O18
END   
HET    ALB            126
HETNAM     ALB DELTA-2-ALBOMYCIN A1
FORMUL      ALB    C37 H57 Fe1 N12 O18 S1

RESIDUE   ALC     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE2  CE1  HZ3  HZ2
CONECT      CE1    4 CZ   CD1 HE13 HE12
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ3    1 CZ
CONECT      HZ2    1 CZ
CONECT     HE13    1 CE1
CONECT     HE12    1 CE1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    ALC             29
HETNAM     ALC 2-AMINO-3-CYCLOHEXYL-PROPIONIC ACID
FORMUL      ALC    C9 H17 N1 O2

RESIDUE   ALD     77
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   N10  O31
CONECT      N10    3 C9   C11  HNA
CONECT      C11    4 N10  C12  C30  H11
CONECT      C12    3 C11  N13  O32
CONECT      N13    3 C12  C14  HND
CONECT      C14    4 N13  C15  C24  H14
CONECT      C15    3 C14  N16  O34
CONECT      N16    3 C15  C17  HNG
CONECT      C17    4 N16  C18  C22  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      C22    4 C17  O33 H221 H222
CONECT      C24    4 C14  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C30    4 C11  C31 H301 H302
CONECT      C31    4 C30  C32  C33  H31
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C31 H331 H332 H333
CONECT      O31    1 C9
CONECT      O32    1 C12
CONECT      O33    2 C22  HOX
CONECT      O34    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HNA    1 N10
CONECT      H11    1 C11
CONECT      HND    1 N13
CONECT      H14    1 C14
CONECT      HNG    1 N16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      HOX    1 O33
END   
HET    ALD             77
HETNAM     ALD CARBOBENZYLOXYLEUCINYL-LEUCINYL-LEUCINAL
FORMUL      ALD    C26 H43 N3 O5

RESIDUE   ALE     26
CONECT      C1     3 C2   C7   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   O2
CONECT      C5     3 C4   C6   H5
CONECT      C7     4 C1   O3   C8   H7
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C3   HO1
CONECT      O2     2 C4   HO2
CONECT      O3     2 C7   HO3
CONECT      C8     4 C7   N1   H81  H82
CONECT      N1     3 C8   C9   HN1
CONECT      C9     4 N1   H91  H92  H93
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN1    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    ALE             26
HETSYN     ALE ADR; ADRENALINE
HETNAM     ALE L-EPINEPHRINE
FORMUL      ALE    C9 H13 N1 O3

RESIDUE   ALF      5
CONECT      AL     4 F1   F2   F3   F4
CONECT      F1     1 AL
CONECT      F2     1 AL
CONECT      F3     1 AL
CONECT      F4     1 AL
END   
HET    ALF              5
HETNAM     ALF TETRAFLUOROALUMINATE ION
FORMUL      ALF    Al1 F4 1-

RESIDUE   ALG     20
CONECT      C      3 O    CA   H1
CONECT      O      1 C
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   CD   HB1  HB2
CONECT      CD     4 CB   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      H1     1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    ALG             20
HETNAM     ALG GUANIDINOBUTYRYL GROUP
FORMUL      ALG    C5 H11 N3 O1

RESIDUE   ALH     37
CONECT      OAO    2 CAN  HAO
CONECT      CAN    3 OAO  CAU  CAF
CONECT      CAU    3 CAN  CAT  HAU
CONECT      CAT    3 CAU  CAM  HAT
CONECT      CAM    3 CAT  CAE  CAL
CONECT      CAE    3 CAM  CAF  HAE
CONECT      CAF    3 CAN  CAE  HAF
CONECT      CAL    3 CAM  NAS  CAK
CONECT      NAS    3 CAL  CAR  HAS
CONECT      CAR    3 NAS  NAQ  CAJ
CONECT      NAQ    2 CAR  CAP
CONECT      CAJ    3 CAR  NAI  CAK
CONECT      NAI    2 CAJ  CAH
CONECT      CAH    3 NAI  CAP  HAH
CONECT      CAP    3 NAQ  CAH  HAP
CONECT      CAK    3 CAL  CAJ  CAG
CONECT      CAG    4 CAK  CAD HAG1 HAG2
CONECT      CAD    4 CAG  CAC HAD1 HAD2
CONECT      CAC    4 CAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC HAB1 HAB2 HAB3
CONECT      HAO    1 OAO
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAS    1 NAS
CONECT      HAH    1 CAH
CONECT      HAP    1 CAP
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
END   
HET    ALH             37
HETSYN     ALH ALOISINE A
HETNAM     ALH 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE
FORMUL      ALH    C16 H17 N3 O1

RESIDUE   ALI     26
CONECT      C1     4 C2   C5   O7   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   HA
CONECT      C5     4 C1   C4   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 N2   N7   O7
CONECT      C8     3 N7  H8C1 H8C2
CONECT      N2     2 C2   C7
CONECT      N7     2 C7   C8
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   H4
CONECT      O6     2 C6   H6
CONECT      O7     2 C1   C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      HB     1 O3
CONECT      H4     1 O4
CONECT      H6     1 O6
END   
HET    ALI             26
HETSYN     ALI (4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6
HETSYN   2 ALI A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL
HETNAM     ALI METHYL N-ACETYL ALLOSAMINE
FORMUL      ALI    C8 H12 N2 O4

RESIDUE   ALJ     37
CONECT      O      1 C
CONECT      C      3 O    NP   CA
CONECT      NP     3 C    CDP  CAP
CONECT      CDP    4 NP   CGP HDP1 HDP2
CONECT      CGP    4 CDP  CBP HGP1 HGP2
CONECT      CBP    4 CGP  CAP HBP1 HBP2
CONECT      CAP    4 NP   CBP  CP   HAP
CONECT      CP     3 CAP  OP   N
CONECT      OP     1 CP
CONECT      N      3 CP   CA   H
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   NE  HDC1 HDC2
CONECT      NE     2 CD   CZ
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT     HDP1    1 CDP
CONECT     HDP2    1 CDP
CONECT     HGP1    1 CGP
CONECT     HGP2    1 CGP
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT      HAP    1 CAP
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    ALJ             37
HETSYN     ALJ N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A]PYRAZI
HETSYN   2 ALJ N-3-YL]PROPYL}GUANIDINE
HETNAM     ALJ CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR
FORMUL      ALJ    C11 H19 N5 O2

RESIDUE   ALL     24
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO'1
CONECT      O2'    2 C2' HO'2
CONECT      O3'    2 C3' HO'3
CONECT      O4'    2 C4' HO'4
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO'6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO'1    1 O1'
CONECT     HO'2    1 O2'
CONECT     HO'3    1 O3'
CONECT     HO'4    1 O4'
CONECT     HO'6    1 O6'
END   
HET    ALL             24
HETNAM     ALL D-ALLOPYRANOSE
FORMUL      ALL    C6 H12 O6

RESIDUE   ALM     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    ALM             15
HETSYN     ALM 3-AMINO-BUTAN-2-ONE
HETNAM     ALM 1-METHYL-ALANINAL
FORMUL      ALM    C4 H9 N1 O1

RESIDUE   ALN     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG1  HB2  HB3
CONECT      CG1    3 CB   CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CD2    3 CG1  CE2  CG2
CONECT      CE2    3 CD2  CZ1  CZ2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CG2    3 CD2  CD3  HG2
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CZ2    3 CE2  CE3  HZ2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ1    1 CZ1
CONECT      HG2    1 CG2
CONECT      HD3    1 CD3
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HXT    1 OXT
END   
HET    ALN             29
HETNAM     ALN NAPHTHALEN-2-YL-3-ALANINE
FORMUL      ALN    C13 H13 N1 O2

RESIDUE   ALO     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   HG1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG1    1 OG1
CONECT      HXT    1 OXT
END   
HET    ALO             17
HETNAM     ALO ALLO-THREONINE
FORMUL      ALO    C4 H9 N1 O3

RESIDUE   ALP     31
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C21  C3   H2
CONECT      C21    4 C2   O22 H211 H212
CONECT      O22    2 C21  H22
CONECT      C3     4 C2   S4   N7   H3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C51  C52  C6
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C6     4 C5   C8   N7   H6
CONECT      C8     3 C6   O81  O82
CONECT      O81    1 C8
CONECT      O82    2 C8   HO8
CONECT      N7     3 C3   C6   HN7
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 O22
CONECT      H3     1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H6     1 C6
CONECT      HO8    1 O82
CONECT      HN7    1 N7
END   
HET    ALP             31
HETNAM     ALP 2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DIMETHYL-THIAZOLIDINE
HETNAM   2 ALP -4-CARBOXYLIC ACID
FORMUL      ALP    C9 H15 N1 O5 S1

RESIDUE   ALQ     14
CONECT      CM     4 CA   HM1  HM2  HM3
CONECT      CA     4 CM   CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    ALQ             14
HETNAM     ALQ 2-METHYL-PROPIONIC ACID
FORMUL      ALQ    C4 H8 O2

RESIDUE   ALR     28
CONECT      C1     3 C4   C8   C16
CONECT      C2     3 C3   C8   C12
CONECT      C3     3 C2   O5   N22
CONECT      C4     3 C1   O6   N22
CONECT      O5     1 C3
CONECT      O6     1 C4
CONECT      C7     4 N22  C23  H71  H72
CONECT      C8     3 C1   C2   C9
CONECT      C9     3 C8   C10  C18
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C2   C11  H12
CONECT      C16    3 C1   C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C9   C17  H18
CONECT      N22    3 C3   C4   C7
CONECT      C23    3 C7   O24  O27
CONECT      O24    1 C23
CONECT      O27    2 C23  HO2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
xxCONECT      HO2    1 O27
END   
HET    ALR             28
HETNAM     ALR ALRESTATIN
FORMUL      ALR    C14 H9 N1 O4

RESIDUE   ALS     17
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     3 C2   O3   OS1
CONECT      O3     1 C3
CONECT      OS1    2 C3   S
CONECT      S      4 OS1  OS2  OS3  OS4
CONECT      OS2    1 S
CONECT      OS3    1 S
CONECT      OS4    2 S   HOS4
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HOS4    1 OS4
END   
HET    ALS             17
HETNAM     ALS 2-AMINO-3-OXO-4-SULFO-BUTYRIC ACID
FORMUL      ALS    C3 H5 N1 O7 S1

RESIDUE   ALT     13
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   S    OXT
CONECT      S      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    ALT             13
HETNAM     ALT THIOALANINE
FORMUL      ALT    C3 H7 N1 O1 S1

RESIDUE   ALW     34
CONECT      S1     3 C11  C3   O2
CONECT      C11    4 S1   CX5 H111 H112
CONECT      CX5    4 C11  C   H3'1 H3'2
CONECT      C      4 CX5  HC1  HC2  HC3
CONECT      N      2 C7   C7A
CONECT      C7     3 N    N1   N2
CONECT      N1     3 C7   C3A  H1
CONECT      C3A    3 N1   C7A  C1
CONECT      C7A    3 N    C3A  C4
CONECT      C1     3 C3A  C2   H2
CONECT      C2     3 C1   C3   HB
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C7A  C3   H4
CONECT      N2     3 C7   C5   HA
CONECT      C5     3 N2   O    O1
CONECT      O      2 C5   C6
CONECT      C6     4 O   H6C1 H6C2 H6C3
CONECT      O1     1 C5
CONECT      O2     1 S1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H3'1    1 CX5
CONECT     H3'2    1 CX5
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      HB     1 C2
CONECT      H4     1 C4
CONECT      HA     1 N2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
END   
HET    ALW             34
HETSYN     ALW ALBENDAZOLE SULPHOXIDE
HETNAM     ALW METHYL 5-(PROPYLSULFINYL)-1H-BENZIMIDAZOL-2-YLCARBAMATE
FORMUL      ALW    C12 H15 N3 O3 S1

RESIDUE   ALY     29
CONECT      OH     1 CH
CONECT      CH     3 OH   CH3  NZ
CONECT      CH3    4 CH  HH31 HH32 HH33
CONECT      NZ     3 CH   CE   HZ
CONECT      CE     4 NZ   CD   HE3  HE2
CONECT      CD     4 CE   CG   HD3  HD2
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   N    C    HCA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
CONECT      HZ     1 NZ
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HCA    1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    ALY             29
HETNAM     ALY N(6)-ACETYLLYSINE
FORMUL      ALY    C8 H16 N2 O3

RESIDUE   ALZ     50
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   N7   HN6
CONECT      N7     3 N6   C8   HN7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   N8   C10  H9
CONECT      N8     3 C9   C12  C14
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 N8   C11 H121 H122
CONECT      C14    3 N8   O14  O15
CONECT      O14    1 C14
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    ALZ             50
HETNAM     ALZ 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-
HETNAM   2 ALZ CARBOXYLIC ACID BENZYL ESTER
FORMUL      ALZ    C17 H26 N4 O3

RESIDUE   AM1     25
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     3 C1   N1   C4
CONECT      N1     2 C2   O3
CONECT      O3     2 N1   C3
CONECT      C3     3 O3   C4   C8
CONECT      C4     3 C2   C3   C5
CONECT      C5     4 C4   C6   H2   H3
CONECT      C6     4 C5   N2   C7   H4
CONECT      N2     3 C6   H5   H6
CONECT      C7     3 C6   O4   O5
CONECT      O4     1 C7
CONECT      O5     2 C7   H7
CONECT      C8     4 C3   H8   H9   H10
CONECT      H1     1 O1
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H7     1 O5
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
END   
HET    AM1             25
HETSYN     AM1 ACPA
HETNAM     AM1 (S)-2-AMINO-3-(3-CARBOXY-5-METHYLISOXAZOL-4-YL)PROPIONI
HETNAM   2 AM1 C ACID
FORMUL      AM1    C8 H10 N2 O5

RESIDUE   AM2     78
CONECT      CA1    4 CA2  OA4  OA1  HA1
CONECT      CA2    4 CA1  CA3  NA2  HA2
CONECT      CA3    4 CA2  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA5  OA5  HA4
CONECT      CA5    4 CA4  CA6  OA4  HA5
CONECT      CA6    4 CA5  CA7  OA6  HA6
CONECT      CA7    4 CA6  CA8  NA7  HA7
CONECT      CA8    4 CA7  OA5  OA8  HA8
CONECT      CA9    4 NA7 HA91 HA92 HA93
CONECT      OA4    2 CA1  CA5
CONECT      OA5    2 CA4  CA8
CONECT      NA2    3 CA2 HA21 HA22
CONECT      NA7    3 CA7  CA9  H2
CONECT      OA6    2 CA6  H1
CONECT      OA8    2 CA8  CB1
CONECT      OA1    2 CA1  CC1
CONECT      CB1    4 OA8  CB2  OB1  HB1
CONECT      CB2    4 CB1  CB3  OB2  HB2
CONECT      CB3    4 CB2  CB4  OB3  HB3
CONECT      CB4    4 CB3  CB5  NB4  HB4
CONECT      CB5    4 CB4  CB6  OB1  HB5
CONECT      CB6    4 CB5  OB6 HB61 HB62
CONECT      OB1    2 CB1  CB5
CONECT      NB4    3 CB4 HB41 HB42
CONECT      OB2    2 CB2  H5
CONECT      OB3    2 CB3  H6
CONECT      OB6    2 CB6  HB6
CONECT      CC1    4 OA1  CC2  CC6  HC1
CONECT      CC2    4 CC1  CC3  OC2  HC2
CONECT      CC3    4 CC2  CC4  OC3  HC3
CONECT      CC4    4 CC3  CC5  NC4  HC4
CONECT      CC5    4 CC4  CC6 HC51 HC52
CONECT      CC6    4 CC1  CC5  NC6  HC6
CONECT      NC4    3 CC4 HC41 HC42
CONECT      NC6    3 CC6 HC61 HC62
CONECT      OC2    2 CC2  H3
CONECT      OC3    2 CC3  H4
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HA7    1 CA7
CONECT      HA8    1 CA8
CONECT     HA91    1 CA9
CONECT     HA92    1 CA9
CONECT     HA93    1 CA9
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      H2     1 NA7
CONECT      H1     1 OA6
CONECT      HB1    1 CB1
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HB41    1 NB4
CONECT     HB42    1 NB4
CONECT      H5     1 OB2
CONECT      H6     1 OB3
CONECT      HB6    1 OB6
CONECT      HC1    1 CC1
CONECT      HC2    1 CC2
CONECT      HC3    1 CC3
CONECT      HC4    1 CC4
CONECT     HC51    1 CC5
CONECT     HC52    1 CC5
CONECT      HC6    1 CC6
CONECT     HC41    1 NC4
CONECT     HC42    1 NC4
CONECT     HC61    1 NC6
CONECT     HC62    1 NC6
CONECT      H3     1 OC2
CONECT      H4     1 OC3
END   
HET    AM2             78
HETSYN     AM2 NEBRAMYCIN II, 4-O-(3ALPHA-AMINO-6ALPHA-((4-AMINO-4-DEO
HETSYN   2 AM2 XY-ALPHA-D-GLUCOPYRANOSYL)OXY)-2,3,4,5ABETA,6,7,8,8AALP
HETSYN   3 AM2 HA-OCTAHYDRO-8BETA-HYDROXY-7BETA-(METHYLAMINO)PYRANO(3,
HETSYN   4 AM2 2-B)PYRAN-2ALPHA-YL)-2-DEOXY-D-STREPTAMINE
HETNAM     AM2 APRAMYCIN
FORMUL      AM2    C21 H41 N5 O11

RESIDUE   AM4     23
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C11  C5
CONECT      C11    3 C4   N13  N12
CONECT      N13    2 C11  H13
CONECT      N12    3 C11 H121 H122
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   S7
CONECT      S7     4 C1   C10  O9   O8
CONECT      C10    4 S7  H101 H102 H103
CONECT      O9     1 S7
CONECT      O8     1 S7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H13    1 N13
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    AM4             23
HETNAM     AM4 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE
FORMUL      AM4    C8 H10 N2 O2 S1

RESIDUE   AMA     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    C    CB2  CB1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     3 CB1  OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN     1 N
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    AMA             44
HETSYN     AMA N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE
HETNAM     AMA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y
HETNAM   2 AMA LMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID
FORMUL      AMA    C13 H19 N2 O9 P1

RESIDUE   AMB     18
CONECT      CB     3 CG   CA   HB
CONECT      CG     3 CB   OD   HG
CONECT      OD     2 CG   CE
CONECT      CE     4 OD   HE3  HE2  HE1
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HO
CONECT      N      3 CA   H2   H1
CONECT      CA     4 CB   C    N    HA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HO     1 OXT
CONECT      H2     1 N
CONECT      H1     1 N
CONECT      HA     1 CA
END   
HET    AMB             18
HETNAM     AMB L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID
FORMUL      AMB    C5 H9 N1 O3

RESIDUE   AMC     24
CONECT      C1     4 C2   C6   CM   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      CM     4 C1   N    HM1  HM2
CONECT      N      4 CM   HN1  HN2  HN3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    AMC             24
HETNAM     AMC AMINOMETHYLCYCLOHEXANE
FORMUL      AMC    C7 H16 N1 1+

RESIDUE   AMD     49
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P    C
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 O3P  CA   O
CONECT      O      1 C
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 OD2
END   
HET    AMD             49
HETNAM     AMD ASPARTYL-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      AMD    C14 H19 N6 O9 P1

RESIDUE   AME     25
CONECT      CT2    4 CT1 HT23 HT22 HT21
CONECT      CT1    3 CT2  OT   N
CONECT      OT     1 CT1
CONECT      CB     4 CG   CA   HB2  HB1
CONECT      CG     4 CB   SD   HG2  HG1
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE3  HE2  HE1
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HO
CONECT      N      3 CT1  CA   HN1
CONECT      CA     4 CB   C    N    HA
CONECT     HT23    1 CT2
CONECT     HT22    1 CT2
CONECT     HT21    1 CT2
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG2    1 CG
CONECT      HG1    1 CG
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HO     1 OXT
CONECT      HN1    1 N
CONECT      HA     1 CA
END   
HET    AME             25
HETNAM     AME N-ACETYLMETHIONINE
FORMUL      AME    C7 H13 N1 O3 S1

RESIDUE   AMG     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    AMG             27
HETNAM     AMG ALPHA-METHYL-D-GALACTOSIDE
FORMUL      AMG    C7 H14 O6

RESIDUE   AMH     26
CONECT      C1     4 C2   C6   C8   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C4   N    H71  H72
CONECT      C8     3 C1   O1   O2
CONECT      N      3 C7   HN1  HN2
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO2    1 O2
END   
HET    AMH             26
HETNAM     AMH TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID
FORMUL      AMH    C8 H15 N1 O2

RESIDUE   AMI     31
CONECT      C1     4 C2   C5   O7   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C1   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 N2   N7   O7
CONECT      C8     4 N7   H81  H82  H83
CONECT      C9     4 N7   H91  H92  H93
CONECT      N2     2 C2   C7
CONECT      N7     3 C7   C8   C9
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      O7     2 C1   C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    AMI             31
HETNAM     AMI ALLOSAMIZOLINE
FORMUL      AMI    C9 H16 N2 O4

RESIDUE   AMK     95
CONECT      N1     3 C3   C49  HN1
CONECT      C3     4 N1   C5   C36  H3
CONECT      C5     4 C3   O7   C9   H5
CONECT      O7     2 C5   HO7
CONECT      C9     4 C5   C11  C19  H9
CONECT      C11    4 C9   C13  C22  H11
CONECT      C13    4 C11  C16 H131 H132
CONECT      C16    4 C13  C19 H161 H162
CONECT      C19    4 C9   C16 H191 H192
CONECT      C22    3 C11  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C26  H24
CONECT      C26    4 N24  C28  C32  H26
CONECT      C28    4 C26 H281 H282 H283
CONECT      C32    3 C26  O33  O34
CONECT      O33    2 C32  H33
CONECT      O34    1 C32
CONECT      C36    4 C3   C39 H361 H362
CONECT      C39    4 C36  C41  C45  H39
CONECT      C41    4 C39 H411 H412 H413
CONECT      C45    4 C39 H451 H452 H453
CONECT      C49    3 N1   O50  C51
CONECT      O50    1 C49
CONECT      C51    4 C49  N53  C88  H51
CONECT      N53    3 C51  C55  H53
CONECT      C55    3 N53  O56  C57
CONECT      O56    1 C55
CONECT      C57    4 C55  N59  C78  H57
CONECT      N59    3 C57  C61  H59
CONECT      C61    3 N59  O62  C63
CONECT      O62    1 C61
CONECT      C63    4 C61  N65  C68  H63
CONECT      N65    3 C63 H651 H652
CONECT      C68    4 C63  C71 H681 H682
CONECT      C71    4 C68  C74 H711 H712
CONECT      C74    3 C71  O75  O76
CONECT      O75    1 C74
CONECT      O76    2 C74  H76
CONECT      C78    4 C57  C80  C84  H78
CONECT      C80    4 C78 H801 H802 H803
CONECT      C84    4 C78 H841 H842 H843
CONECT      C88    4 C51  C91 H881 H882
CONECT      C91    3 C88  O92  N93
CONECT      O92    1 C91
CONECT      N93    3 C91 H931 H932
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H24    1 N24
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
xxCONECT      H33    1 O33
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H51    1 C51
CONECT      H53    1 N53
CONECT      H57    1 C57
CONECT      H59    1 N59
CONECT      H63    1 C63
CONECT     H651    1 N65
CONECT     H652    1 N65
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H711    1 C71
CONECT     H712    1 C71
xxCONECT      H76    1 O76
CONECT      H78    1 C78
CONECT     H801    1 C80
CONECT     H802    1 C80
CONECT     H803    1 C80
CONECT     H841    1 C84
CONECT     H842    1 C84
CONECT     H843    1 C84
CONECT     H881    1 C88
CONECT     H882    1 C88
CONECT     H931    1 N93
CONECT     H932    1 N93
END   
HET    AMK             95
HETNAM     AMK (S)-4-AMINO-4-{(S)-1-[(S)-2-CARBAMOYL-1-((S)-1-{(S)-[(1
HETNAM   2 AMK R,2R)-2-((S)-1-CARBOXY-ETHYLCARBAMOYL)-CYCLOPENTYL]-HYD
HETNAM   3 AMK ROXY-METHYL}-3-METHYL-BUTYLCARBAMOYL)-ETHYLCARBAMOYL]-2
HETNAM   4 AMK -METHYL-PROPYLCARBAMOYL}-BUTYRIC ACID
FORMUL      AMK    C29 H50 N6 O10

RESIDUE   AML     19
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   N1  HC51 HC52
CONECT      N1     3 C5  HN11 HN12
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    AML             19
HETNAM     AML AMYLAMINE
FORMUL      AML    C5 H13 N1

RESIDUE   AMM     32
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    SI   HA1  HA2
CONECT      SI     4 CA   O1   O2   CH2
CONECT      O1     2 SI   HO1
CONECT      O2     2 SI   HO2
CONECT      CH2    4 SI   CE  HH21 HH22
CONECT      CE     4 CH2  C    CB   HE
CONECT      C      3 CE   O    H
CONECT      O      1 C
CONECT      CB     4 CE   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT      HE     1 CE
CONECT      H      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
END   
HET    AMM             32
HETNAM     AMM (2S)-2-{[(AMINOMETHYL)(DIHYDROXY)SILYL]METHYL}-4-METHYL
HETNAM   2 AMM PENTANAL
FORMUL      AMM    C8 H19 N1 O3 Si1

RESIDUE   AMN     44
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   N9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 O2  H121 H122 H123
CONECT      N5     3 C5   C10  HN5
CONECT      N9     3 C9  HN91 HN92
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O2     2 C2   C12
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN5    1 N5
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HOB1    1 O1B
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
END   
HET    AMN             44
HETNAM     AMN 9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETYL-ALPHA-D-NEURAMINI
HETNAM   2 AMN C ACID
FORMUL      AMN    C12 H22 N2 O8

RESIDUE   AMO     50
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P    C
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  O2' H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 O3P  CA   O
CONECT      O      1 C
CONECT      O2'    2 C2' H2'1
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 OD2
CONECT     H2'1    1 O2'
END   
HET    AMO             50
HETNAM     AMO ASPARTYL-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      AMO    C14 H19 N6 O10 P1

RESIDUE   AMP     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AMP             37
HETNAM     AMP ADENOSINE MONOPHOSPHATE
FORMUL      AMP    C10 H14 N5 O7 P1

RESIDUE   AMQ     23
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    1 C
CONECT      OT2    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   OE1  NE1
CONECT      CD2    3 CG   CE2  OE2
CONECT      CE2    4 CD2 HE21 HE22 HE23
CONECT      OE1    2 CD1  HE1
CONECT      NE1    2 CD1  OE2
CONECT      OE2    2 CD2  NE1
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OT2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HE1    1 OE1
END   
HET    AMQ             23
HETSYN     AMQ AMPA
HETNAM     AMQ (S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC
HETNAM   2 AMQ  ACID
FORMUL      AMQ    C7 H10 N2 O4

RESIDUE   AMR     23
CONECT      N1     2 C1   C5
CONECT      C1     3 N1   C3   C2
CONECT      C3     3 C1   N5   O1
CONECT      N5     3 C3   C6   HN5
CONECT      C6     3 N5   N7   N6
CONECT      N7     3 C6  HN71 HN72
CONECT      N6     2 C6   HN6
CONECT      O1     1 C3
CONECT      C2     3 C1   N4   N3
CONECT      N4     3 C2  HN41 HN42
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N2   C5
CONECT      N2     3 C4  HN21 HN22
CONECT      C5     3 N1   C4   CL1
CONECT      CL1    1 C5
CONECT      HN5    1 N5
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HN6    1 N6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AMR             23
HETSYN     AMR AMILORIDE
HETNAM     AMR 3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-CHLOROPYRAZINECARBOX
HETNAM   2 AMR AMIDE
FORMUL      AMR    C6 H8 Cl1 N7 O1

RESIDUE   AMS     19
CONECT      C1     3 C2   C6   S1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   HG
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HG     1 C3
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     3 C4  HN21 HN22
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AMS             19
HETNAM     AMS 3-MERCURI-4-AMINOBENZENESULFONAMIDE
FORMUL      AMS    C6 H7 Hg1 N2 O2 S1

RESIDUE   AMT     10
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   N
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      N      3 C2   HN1  HN2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    AMT             10
HETNAM     AMT 2-AMINOTHIAZOLE
FORMUL      AMT    C3 H4 N2 S1

RESIDUE   AMU     39
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C10  C11  O3   H9
CONECT      C10    3 C9   O10  O11
CONECT      C11    4 C9  H111 H112 H113
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   C9
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      O10    1 C10
CONECT      O11    2 C10 HO11
CONECT      N2     3 C2   C7   HN2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT      HO6    1 O6
xxCONECT     HO11    1 O11
CONECT      HN2    1 N2
END   
HET    AMU             39
HETNAM     AMU BETA-N-ACETYLMURAMIC ACID
FORMUL      AMU    C11 H19 N1 O8

RESIDUE   AMV     42
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C9     4 C10  C11  O3   H9
CONECT      C10    3 C9   O11  OXT
CONECT      C11    4 C9  H111 H112 H113
CONECT      O1     2 C1   C12
CONECT      O3     2 C3   C9
CONECT      O4     2 C4   HB
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O7     1 C7
CONECT      O11    1 C10
CONECT      N2     3 C2   C7   HA
CONECT      C12    4 O1  H121 H122 H123
CONECT      OXT    2 C10  HX
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HB     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HX     1 OXT
END   
HET    AMV             42
HETNAM     AMV METHYL 2-(ACETYLAMINO)-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOX
HETNAM   2 AMV Y-BETA-D-GLUCOPYRANOSIDE
FORMUL      AMV    C12 H21 N1 O8

RESIDUE   AMW     37
CONECT      W      4 O1W  O2W  O3W  O5'
CONECT      O1W    1 W
CONECT      O2W    2 W   HOW2
CONECT      O3W    2 W   HOW3
CONECT      O5'    2 W    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HOW2    1 O2W
CONECT     HOW3    1 O3W
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AMW             37
HETNAM     AMW ADENOSINE MONOTUNGSTATE
FORMUL      AMW    C10 H14 N5 O7 W1

RESIDUE   AMX     90
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1   H21  H22
CONECT      C1     4 C2P  C2   H11  H12
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2  HN21 HN22
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AMX             90
HETNAM     AMX AMIDOCARBOXYMETHYLDETHIA COENZYME *A
FORMUL      AMX    C23 H39 N8 O17 P3

RESIDUE   AMY     76
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      O5     2 C14  C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N2   O3
CONECT      C8     3 N1   O2   H8
CONECT      C9     4 N2   C10  C20  H9
CONECT      O9     1 C21
CONECT      C11    4 C12  O4   C27  H11
CONECT      C12    4 C11  C13  O8   H12
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    3 O5   C13  O6
CONECT      C4     3 C3   C5   H4
CONECT      N1     3 C2   C8   HN1
CONECT      N2     3 C7   C9   HN2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C8
CONECT      O3     1 C7
CONECT      C10    4 O5   C9   C26  H10
CONECT      O4     2 C11  C20
CONECT      O6     1 C14
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    3 C9   O4   O7
CONECT      O7     1 C20
CONECT      O8     2 C12  C21
CONECT      C21    3 O9   O8   C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    4 C10 H261 H262 H263
CONECT      C27    4 C11 H271 H272 H273
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    AMY             76
HETNAM     AMY ANTIMYCIN
FORMUL      AMY    C27 H38 N2 O9

RESIDUE   AMZ     37
CONECT      O5     1 C6
CONECT      C6     3 O5   N2   C3A
CONECT      N2     3 C6   H11  H12
CONECT      C3A    3 C6   C7A  N1
CONECT      C7A    3 C3A  N3   N
CONECT      N3     3 C7A  H9   H10
CONECT      N1     2 C3A  C5
CONECT      C5     3 N1   N    H13
CONECT      N      3 C7A  C5   C1
CONECT      C1     4 N    C2   O    H2
CONECT      C2     4 C1   C3   O1   H3
CONECT      C3     4 C2   O2   C    H4
CONECT      O2     2 C3   H5
CONECT      O1     2 C2   H1
CONECT      O      2 C1   C
CONECT      C      4 C3   O    C4   H6
CONECT      C4     4 C    O3   H7   H8
CONECT      O3     2 C4   P
CONECT      P      4 O3   OP1  O4   OP2
CONECT      OP1    2 P    H15
CONECT      O4     2 P    H14
CONECT      OP2    1 P
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H13    1 C5
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 O2
CONECT      H1     1 O1
CONECT      H6     1 C
CONECT      H7     1 C4
CONECT      H8     1 C4
xxCONECT      H15    1 OP1
xxCONECT      H14    1 O4
END   
HET    AMZ             37
HETSYN     AMZ AICAR
HETNAM     AMZ AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE
FORMUL      AMZ    C9 H15 N4 O8 P1

RESIDUE   AN0     24
CONECT      CA     4 C    CB   N1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      N1     3 CA   C1   HN1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   H21  H22  H23
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    AN0             24
HETNAM     AN0 N-ACETYL-L-NORVALINE
FORMUL      AN0    C7 H13 N1 O3

RESIDUE   AN1     36
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C4   C12  C14
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C12  C16  H13
CONECT      C18    4 C11  H14  H15  H16
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
END   
HET    AN1             36
HETNAM     AN1 3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID
FORMUL      AN1    C18 H16 O2

RESIDUE   AN3     24
CONECT      C1     3 C2   C3   C13
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   C14
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   C10  H8
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C12  H10
CONECT      C11    3 C9   C12  C14
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C3   C11  H14
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    AN3             24
HETNAM     AN3 ANTHRACENE
FORMUL      AN3    C14 H10

RESIDUE   AN9     72
CONECT      O19    1 C18
CONECT      C18    3 O19  C20  N17
CONECT      C20    4 C18  C23 H201 H202
CONECT      N17    3 C18  C14  H17
CONECT      C14    3 N17  C13  C3
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C37  H12
CONECT      C3     3 C14  C2   C4
CONECT      C2     3 C3   C37  C1
CONECT      C37    3 C12  C2   H37
CONECT      C1     3 C2   O15  C6
CONECT      O15    1 C1
CONECT      C6     3 C1   C11  C7
CONECT      C11    3 C6   C10  C4
CONECT      C10    3 C11  C9   H10
CONECT      C4     3 C3   C11  O16
CONECT      O16    1 C4
CONECT      C7     3 C6   N27  C8
CONECT      N27    3 C7   C5   H27
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C5     3 N27  O1   C15
CONECT      O1     1 C5
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    4 C15  N1  H161 H162
CONECT      N1     3 C16  C17  C21
CONECT      C17    4 N1   C19 H171 H172
CONECT      C19    4 C17 H191 H192 H193
CONECT      C21    4 N1   C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C20  N2  H231 H232
CONECT      N2     3 C23  C24  C26
CONECT      C24    4 N2   C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 N2   C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H17    1 N17
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H37    1 C37
CONECT      H10    1 C10
CONECT      H27    1 N27
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    AN9             72
HETNAM     AN9 1,5-BIS[3-(DIETHYLAMINO)PROPIONAMIDO]ANTHRACENE-9,10-DI
HETNAM   2 AN9 ONE
FORMUL      AN9    C28 H36 N4 O4

RESIDUE   ANA     48
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 O2  H121 H122 H123
CONECT      CA4    3 CM4  O4   OA4
CONECT      CM4    4 CA4 HM41 HM42 HM43
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O2     2 C2   C12
CONECT      O4     2 C4   CA4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      OA4    1 CA4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    ANA             48
HETNAM     ANA 4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETYL-ALPHA-D-NEURAMINI
HETNAM   2 ANA C ACID
FORMUL      ANA    C14 H23 N1 O10

RESIDUE   ANB     45
CONECT      C1     3 C10  C2   HC1
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  HC41
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O2
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C9     4 C10  C11  C8   HC9
CONECT      O1     1 C3
CONECT      O2     1 C17
CONECT      HC1    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HC41    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
END   
HET    ANB             45
HETNAM     ANB ANDROSTA-1,4-DIENE-3,17-DIONE
FORMUL      ANB    C19 H24 O2

RESIDUE   ANC     26
CONECT      C1     3 C2   C3   C13
CONECT      C2     3 C1   C4   HC2
CONECT      C3     3 C1   C5   C14
CONECT      C4     3 C2   C6   HC4
CONECT      C5     3 C3   C6   N1
CONECT      C6     3 C4   C5   HC6
CONECT      C7     3 C8   C9   HC7
CONECT      C8     3 C7   C10  HC8
CONECT      C9     3 C7   C11  HC9
CONECT      C10    3 C8   C12 H10C
CONECT      C11    3 C9   C12  C14
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 C1   C12 H13C
CONECT      C14    3 C3   C11 H14C
CONECT      N1     3 C5   H1N  H2N
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H10C    1 C10
CONECT     H13C    1 C13
CONECT     H14C    1 C14
CONECT      H1N    1 N1
CONECT      H2N    1 N1
END   
HET    ANC             26
HETSYN     ANC AMINOANTHRACENE
HETNAM     ANC ANTHRACEN-1-YLAMINE
FORMUL      ANC    C14 H11 N1

RESIDUE   AND     49
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    AND             49
HETNAM     AND 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE
FORMUL      AND    C19 H28 O2

RESIDUE   ANE     15
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ANE             15
HETNAM     ANE ADENINE
FORMUL      ANE    C5 H5 N5

RESIDUE   ANF     25
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C14  H4
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     3 O9   C12  C13
CONECT      O9     2 C9   H9
CONECT      C10    3 C11  C14  H10
CONECT      C11    3 C5   C10  C12
CONECT      C12    3 C8   C9   C11
CONECT      C13    3 C1   C9   C14
CONECT      C14    3 C4   C10  C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 O9
CONECT      H10    1 C10
END   
HET    ANF             25
HETNAM     ANF ANTHRONE
FORMUL      ANF    C14 H10 O1

RESIDUE   ANG     18
CONECT      N9     3 C4   C8   H9
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   N8
CONECT      N8     3 C8   H81  H82
CONECT      H9     1 N9
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H81    1 N8
CONECT      H82    1 N8
END   
HET    ANG             18
HETNAM     ANG 8-AMINOGUANINE
FORMUL      ANG    C5 H6 N6 O1

RESIDUE   ANH     54
CONECT      N12    3 C13  C11  H12
CONECT      C13    4 N12  C30  C14  H13
CONECT      C30    4 C13  C21 H301 H302
CONECT      C14    3 C13  O17  O15
CONECT      O17    1 C14
CONECT      O15    2 C14  C16
CONECT      C16    4 O15 H161 H162 H163
CONECT      C21    3 C30  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C25  N28  N29
CONECT      N28    3 C27 H281 H282
CONECT      N29    2 C27  H29
CONECT      C11    3 N12  C10  O20
CONECT      C10    4 C11  N9  H101 H102
CONECT      N9     3 C10  S8   HN9
CONECT      O20    1 C11
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N9   C5   O18  O19
CONECT      O18    1 S8
CONECT      O19    1 S8
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT      H29    1 N29
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN9    1 N9
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    ANH             54
HETSYN     ANH NALPHA-(2-NAPHTHYLSULFONYLGLYCYL)-3-AMIDINO-D,L-PHENYLA
HETSYN   2 ANH LANINE-ISOPROPYLESTER
HETNAM     ANH METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMIN
HETNAM   2 ANH O)METHYL]-D-PHENYLALANINATE
FORMUL      ANH    C20 H24 N4 O5 S1

RESIDUE   ANI     17
CONECT      N      3 C1   HN1  HN2
CONECT      C1     3 N    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   F1   F2   F3
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    ANI             17
HETNAM     ANI 4-TRIFLUOROMETHYLANILINE
FORMUL      ANI    C7 H6 F3 N1

RESIDUE   ANL     14
CONECT      C1     3 C2   C6   N
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C1   HN1  HN2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    ANL             14
HETNAM     ANL ANILINE
FORMUL      ANL    C6 H7 N1

RESIDUE   ANM     38
CONECT      C1     3 C9   C13  H1
CONECT      C2     4 C3   C16  O2   H2
CONECT      C3     4 C2   C4   O4   H3
CONECT      C4     4 C3   N1   H41  H42
CONECT      C5     3 C6   O2   O3
CONECT      C6     4 C5   H61  H62  H63
CONECT      C9     3 C1   C10  O1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C1   C12  H13
CONECT      C14    4 O1  H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    4 C2   C15  N1   H16
CONECT      N1     3 C4   C16  HN1
CONECT      O1     2 C9   C14
CONECT      O2     2 C2   C5
CONECT      O3     1 C5
CONECT      O4     2 C3   HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      HN1    1 N1
CONECT      HO4    1 O4
END   
HET    ANM             38
HETNAM     ANM ANISOMYCIN
FORMUL      ANM    C14 H19 N1 O4

RESIDUE   ANN     19
CONECT      C8     4 O3   H81  H82  H83
CONECT      O3     2 C8   C5
CONECT      C5     3 O3   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO1    1 O1
END   
HET    ANN             19
HETSYN     ANN P-ANISIC ACID
HETNAM     ANN 4-METHOXYBENZOIC ACID
FORMUL      ANN    C8 H8 O3

RESIDUE   ANO     49
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    ANO             49
HETNAM     ANO 5-BETA-ANDROSTANE-3,17-DIONE
FORMUL      ANO    C19 H28 O2

RESIDUE   ANP     48
CONECT      PG     4 O1G  O2G  O3G  N3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  N3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      N3B    3 PG   PB  HNB1
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
CONECT     HNB1    1 N3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ANP             48
HETNAM     ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
FORMUL      ANP    C10 H17 N6 O12 P3

RESIDUE   ANQ     20
CONECT      O1     1 C1
CONECT      C1     3 O1   C81  C2
CONECT      C81    3 C1   C8   C82
CONECT      C8     3 C81  C7   H8
CONECT      C82    3 C81  C21  C51
CONECT      C21    3 C82  C2   C3
CONECT      C2     3 C1   C21  O2
CONECT      O2     1 C2
CONECT      C3     3 C21  C4   H3
CONECT      C51    3 C82  C6   C5
CONECT      C6     3 C51  C7   H6
CONECT      C7     3 C8   C6   H7
CONECT      C5     3 C51  C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    ANQ             20
HETNAM     ANQ ACENAPHTHENEQUINONE
FORMUL      ANQ    C12 H6 O2

RESIDUE   ANR     48
CONECT      C15    3 C14 H151 H152
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C20  C12
CONECT      C20    4 C13 H201 H202 H203
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C19  C8
CONECT      C19    4 C9  H191 H192 H193
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C1   C5
CONECT      C1     4 C6   C17  C18  C2
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C1  H181 H182 H183
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   C16
CONECT      C16    4 C5  H161 H162 H163
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    ANR             48
HETSYN     ANR (6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENYLID
HETSYN   2 ANR ENE]-1,5,5-TRIMETHYLCYCLOHEXENE
HETNAM     ANR ANHYDRORETINOL
FORMUL      ANR    C20 H28

RESIDUE   ANS     30
CONECT      C1     3 C2   C8A  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      N      3 C5   CM1  CM2
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      S      4 C1   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HOS3    1 O3S
END   
HET    ANS             30
HETSYN     ANS DANSYL ACID
HETNAM     ANS 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACI
HETNAM   2 ANS D)
FORMUL      ANS    C12 H13 N1 O3 S1

RESIDUE   ANT     40
CONECT      C1     4 C2   C4A H11A H12A
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   N4   H3
CONECT      N4     3 C3   C5   C4A
CONECT      C5     3 N4   O5   C5A
CONECT      O5     1 C5
CONECT      C5A    3 C5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  O9
CONECT      C9A    3 C5A  C9   N10
CONECT      O9     2 C9   HO9
CONECT      N10    3 C9A  C11  HN
CONECT      C11    4 N10  O11  C4A  H11
CONECT      O11    2 C11  HO1
CONECT      C4A    4 C1   N4   C11  H4A
CONECT      C12    3 C2   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O14  N15
CONECT      O14    1 C14
CONECT      N15    3 C14 HN51 HN52
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      HO9    1 O9
CONECT      HN     1 N10
CONECT      H11    1 C11
CONECT      HO1    1 O11
CONECT      H4A    1 C4A
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN51    1 N15
CONECT     HN52    1 N15
END   
HET    ANT             40
HETNAM     ANT ANTHRAMYCIN
FORMUL      ANT    C16 H17 N3 O4

RESIDUE   ANU     26
CONECT      O3'    2 C3'  H1
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2   C1'  H2'
CONECT      O2     2 C2'  C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 C2'  N1   O4'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      H1     1 O3'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
END   
HET    ANU             26
HETSYN     ANU CYCLOURIDINE; 6H-FURO(2',3':4,5)OXAZOLO(3,2-A)PYRIMIDIN
HETSYN   2 ANU -6-ONE,2,3,3A,9A-TETRAHYDRO-3-HYDROXY-2-(HYDROXYMETHYL)
HETSYN   3 ANU -,(2R,3R,3AS,9AR)-(9CI)
HETNAM     ANU 2,2'-ANHYDROURIDINE
FORMUL      ANU    C9 H10 N2 O5

RESIDUE   ANX     17
CONECT      O1     2 C1   H5
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   O21  O22
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      N1     3 O41  O42  C5
CONECT      O41    1 N1
CONECT      O42    1 N1
CONECT      C5     3 C4   N1   C6
CONECT      C6     3 C1   C5   H6
CONECT      H5     1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    ANX             17
HETNAM     ANX 2,5-DINITROPHENOL
FORMUL      ANX    C6 H4 N2 O5

RESIDUE   ANY     82
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N2   O3
CONECT      N1     3 C2   C8   HN1
CONECT      N2     3 C7   C9   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     1 C7
CONECT      C9     4 N2   C10  C20  H9
CONECT      C10    4 C9   O5   C26  H10
CONECT      O4     2 C11  C20
CONECT      O5     2 C10  C14
CONECT      C11    4 O4   C12  C27  H11
CONECT      C12    4 C11  C13  O8   H12
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    3 O5   C13  O6
CONECT      O6     1 C14
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C20    3 C9   O4   O7
CONECT      O7     1 C20
CONECT      O8     2 C12  C21
CONECT      C21    3 O8   C22  O9
CONECT      C22    4 C21  C23  C25  H22
CONECT      C26    4 C10 H261 H262 H263
CONECT      O9     1 C21
CONECT      C27    4 C11 H271 H272 H273
CONECT      C23    4 C22  C24 H231 H232
CONECT      C17    4 C16  C18 H171 H172
CONECT      C8     3 N1   O2   H8
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C22 H251 H252 H253
CONECT      C18    4 C17  C19 H181 H182
CONECT      O2     1 C8
CONECT      C19    4 C18  C28 H191 H192
CONECT      C28    4 C19  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H8     1 C8
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    ANY             82
HETSYN     ANY ANTIMYCIN
HETNAM     ANY 2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-BENZOY
HETNAM   2 ANY LAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]DIOXONAN-7
HETNAM   3 ANY -YL ESTER
FORMUL      ANY    C29 H42 N2 O9

RESIDUE   ANZ     50
CONECT      CB     4 CG   O1  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  B
CONECT      CE1    3 CD1  CZ   F
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  B
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  B
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      F      1 CE1
CONECT      O1     2 CB   B
CONECT      B      4 CD2  O3'  O2'  O1
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
END   
HET    ANZ             50
HETNAM     ANZ [(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROX
HETNAM   2 ANZ Y-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      ANZ    C17 H17 B1 F1 N5 O8 P1 1-

RESIDUE   AO1     50
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C2     4 C1   S3  H21A H22A
CONECT      S3     2 C2   C4
CONECT      C4     4 S3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C8   N7   H6
CONECT      C8     4 C6   C9   O24  H8
CONECT      C9     3 C8   N10  O13
CONECT      N10    3 C9   C11  H10
CONECT      C11    4 N10  C12  C14  H11
CONECT      C12    3 C11  C15  C19
CONECT      O13    1 C9
CONECT      C14    4 C11 H141 H142 H143
CONECT      C15    3 C12  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C12  C18  C23
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  H23
CONECT      O24    2 C8   H24
CONECT      N7     3 C6  HN71 HN72
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    AO1             50
HETNAM     AO1 (2S,3R)-3-AMINO-2-HYDROXY-5-(ETHYLSULFANYL)PENTANOYL-((
HETNAM   2 AO1 S)-(-)-(1-NAPHTHYL)ETHYL)AMIDE
FORMUL      AO1    C19 H26 N2 O2 S1

RESIDUE   AO2     49
CONECT      C1     4 C2   C6  H11A  H12
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   C10  H8
CONECT      N9     3 C8  HN91 HN92
CONECT      C10    4 C8   O11  C12  H10
CONECT      O11    2 C10  H11
CONECT      C12    3 C10  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  N15  H14
CONECT      N15    3 N14  C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C19 H221 H222 H223
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT      H14    1 N14
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    AO2             49
HETNAM     AO2 N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4-M
HETNAM   2 AO2 ETHYLPHENYL)HYDRAZIDE
FORMUL      AO2    C17 H27 N3 O2

RESIDUE   AO3     85
CONECT      C1     4 C2   O5   O14  H2
CONECT      C2     4 C1   C3   N2   H6
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      C11    4 C12  O15  O24  H11
CONECT      C12    4 C11  C13  N12  H12
CONECT      C13    4 C12  C14  O13  H13
CONECT      C14    4 C13  C15  O14  H14
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15  O16 H161 H162
CONECT      C17    3 C18  N12  O17
CONECT      C18    4 C17 H181 H182 H183
CONECT      N12    3 C12  C17  H8
CONECT      O13    2 C13  H7
CONECT      O14    2 C1   C14
CONECT      O15    2 C11  C15
CONECT      O16    2 C16  H16
CONECT      O17    1 C17
CONECT      C21    4 C22  C25  O27  H21
CONECT      C22    4 C21  C23  N22  H22
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    4 C23  C25  O24  H24
CONECT      C25    4 C21  C24  C26  H25
CONECT      C26    4 C25  O26 H261 H262
CONECT      C27    3 N22  N27  O27
CONECT      C28    4 N27 H281 H282 H283
CONECT      C29    4 N27 H291 H292 H293
CONECT      N22    2 C22  C27
CONECT      N27    3 C27  C28  C29
CONECT      O23    2 C23  H1
CONECT      O24    2 C11  C24
CONECT      O26    2 C26  H26
CONECT      O27    2 C21  C27
CONECT      H2     1 C1
CONECT      H6     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H8     1 N12
CONECT      H7     1 O13
CONECT      H16    1 O16
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H1     1 O23
CONECT      H26    1 O26
END   
HET    AO3             85
HETSYN     AO3 (3AR,4R,5R,6S,6AS)-2-(DIMETHYLAMINO)-3A,5,6,6A-TETRAHYD
HETSYN   2 AO3 RO-4-HYDROXY-6-(HYDROXYMETHYL)-4H-CYCLOPENTOXAZOL-5-YL-
HETSYN   3 AO3 2-(ACETYLAMINO)-4-O-[2-(ACETYLAMINO)-2-DEOXY-BETA-D-ALL
HETSYN   4 AO3 OPYRANOSYL]-2-DEOXY-BETA-D-ALLOPYRANOSIDE
HETNAM     AO3 ALLOSAMIDIN
FORMUL      AO3    C25 H42 N4 O14

RESIDUE   AO5     45
CONECT      C1     4 C2   C3   S4   H1
CONECT      C2     4 C1   H21 H22A  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      S4     2 C1   C5
CONECT      C5     4 S4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N8   C9   H7
CONECT      N8     3 C7  HN81 HN82
CONECT      C9     4 C7   O10  C11  H9
CONECT      O10    2 C9   H10
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  N14  H13
CONECT      N14    3 N13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22 CL23
CONECT      C22    3 C17  C21  H22
CONECT     CL23    1 C21
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H9     1 C9
CONECT      H10    1 O10
CONECT      H13    1 N13
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
END   
HET    AO5             45
HETNAM     AO5 N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENT
HETNAM   2 AO5 ANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE
FORMUL      AO5    C15 H22 Cl1 N3 O3 S1

RESIDUE   AOA     11
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      N1     3 O1  H1N1 H1N2
CONECT      O1     2 C1   N1
CONECT      C2     3 C1   O2   O3
CONECT      O2     2 C2   H2
CONECT      O3     1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H2     1 O2
END   
HET    AOA             11
HETNAM     AOA (AMINOOXY)ACETIC ACID
FORMUL      AOA    C2 H5 N1 O3

RESIDUE   AOE     93
CONECT      C1     3 C2   C10  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8   C19  HC7
CONECT      C8     4 C7   C9   C14  HC8
CONECT      C9     4 C8   C10  C11  HC9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 HC41
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17 HC71
CONECT      C18    4 C13 H181 H182 H183
CONECT      O17    2 C17 HO71
CONECT      C19    4 C7   C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  O29  N29
CONECT      O29    1 C29
CONECT      N29    3 C29  C30  C31
CONECT      C30    4 N29 H301 H302 H303
CONECT      C31    4 N29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HC41    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HC71    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     HO71    1 O17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    AOE             93
HETNAM     AOE N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-ME
HETNAM   2 AOE THYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA
HETNAM   3 AOE [A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE
FORMUL      AOE    C34 H55 N1 O3

RESIDUE   AOG     49
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N3     3 C3  HN31 HN32
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    AOG             49
HETNAM     AOG 4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5
HETNAM   2 AOG -DIOL
FORMUL      AOG    C14 H29 N1 O5

RESIDUE   AOL     21
CONECT      O4     2 C4   HO4
CONECT      C4     4 O4   C3   C5   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O1   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C5     4 C4   C1   N5   H5
CONECT      N5     3 C5  HN51 HN52
CONECT      HO4    1 O4
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    AOL             21
HETNAM     AOL (1R,2R,3S,4S,5R)-5-AMINOCYCLOPENTANE-1,2,3,4-TETROL
FORMUL      AOL    C5 H11 N1 O4

RESIDUE   AOM     53
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  H14C
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17 H17C
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C10  C4   C6   HC5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C9     4 C10  C11  C8   HC9
CONECT      O3     2 C3   HO3
CONECT      O17    2 C17 HO17
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H14C    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H17C    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      HO3    1 O3
CONECT     HO17    1 O17
END   
HET    AOM             53
HETNAM     AOM 5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL
FORMUL      AOM    C19 H32 O2

RESIDUE   AON     53
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  H14C
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17 H17C
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C10  C4   C6   HC5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C9     4 C10  C11  C8   HC9
CONECT      O3     2 C3   HO3
CONECT      O17    2 C17 HO17
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H14C    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H17C    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      HO3    1 O3
CONECT     HO17    1 O17
END   
HET    AON             53
HETNAM     AON 5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL
FORMUL      AON    C19 H32 O2

RESIDUE   AOP     25
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   H1
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2   O4   HN3
CONECT      O4     2 N3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AOP             25
HETNAM     AOP PENTYLOXYAMINO-ACETALDEHYDE
FORMUL      AOP    C7 H15 N1 O2

RESIDUE   AOR     26
CONECT      CA     4 C    CB   N1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD  HNE1 HNE2
CONECT      N1     3 CA   C1   HN1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   H21  H22  H23
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT     HNE1    1 NE
CONECT     HNE2    1 NE
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    AOR             26
HETNAM     AOR N~2~-ACETYL-L-ORNITHINE
FORMUL      AOR    C7 H14 N2 O3

RESIDUE   AOS     24
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    AOS             24
HETNAM     AOS D-ALLOSE
FORMUL      AOS    C6 H12 O6

RESIDUE    AP     28
CONECT      N1     3 C1   HN1  HN2
CONECT      C1     3 N1   C2   C1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C3   C4   C11
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C5A  H5
CONECT      C5A    3 C5   C6   C12
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   C9   C12
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  H10
CONECT      C1A    3 C1   C10  C11
CONECT      C11    3 C3A  C1A  C12
CONECT      C12    3 C5A  C8A  C11
CONECT      HN1    1 N1
CONECT      HN2    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    AP              28
HETNAM     AP  N-1-AMINOPYRENE
FORMUL      AP     C16 H11 N1

RESIDUE   AP0     76
CONECT      O7N    2 C7N  HO7
CONECT      C7N    4 O7N  C8N  C3N  H7
CONECT      C8N    4 C7N  H81  H82  H83
CONECT      C3N    3 C7N  C4N  C2N
CONECT      C4N    4 C3N  C5N  H41  H42
CONECT      C5N    3 C4N  C6N  H5
CONECT      C6N    3 C5N  N1N  H6
CONECT      C2N    3 C3N  N1N  H2
CONECT      N1N    3 C6N  C2N  C1D
CONECT      C1D    4 N1N  C2D  O4D  H1'
CONECT      C2D    4 C1D  O2D  C3D  H14
CONECT      O2D    2 C2D  H15
CONECT      C3D    4 C2D  O3D  C4D  H12
CONECT      O3D    2 C3D  H13
CONECT      O4D    2 C1D  C4D
CONECT      C4D    4 C3D  O4D  C5D  H4'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PN
CONECT      PN     4 O5D  O1N  O2N  O3
CONECT      O1N    1 PN
CONECT      O2N    2 PN   HO2
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H1
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H11 H12X
CONECT      C4B    4 C5B  O4B  C3B  H3
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H4
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H8
CONECT      C3B    4 C4B  C2B  O3B  H3'
CONECT      O3B    2 C3B  H9
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H10
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A H111
CONECT      N1A    2 C6A  C2A
CONECT      HO7    1 O7N
CONECT      H7     1 C7N
CONECT      H81    1 C8N
CONECT      H82    1 C8N
CONECT      H83    1 C8N
CONECT      H41    1 C4N
CONECT      H42    1 C4N
CONECT      H5     1 C5N
CONECT      H6     1 C6N
CONECT      H2     1 C2N
CONECT      H1'    1 C1D
CONECT      H14    1 C2D
CONECT      H15    1 O2D
CONECT      H12    1 C3D
CONECT      H13    1 O3D
CONECT      H4'    1 C4D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT      HO2    1 O2N
CONECT      H1     1 O2A
CONECT      H11    1 C5B
CONECT     H12X    1 C5B
CONECT      H3     1 C4B
CONECT      H4     1 C1B
CONECT      H2'    1 C2B
CONECT      H8     1 O2B
CONECT      H3'    1 C3B
CONECT      H9     1 O3B
CONECT      H10    1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT     H111    1 C2A
END   
HET    AP0             76
HETNAM     AP0 ACETYL PYRIDINE ADENINE DINUCLEOTIDE, REDUCED
FORMUL      AP0    C22 H32 N6 O14 P2

RESIDUE   AP1     97
CONECT      C1     3 C2   O43  O44
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5  H41A  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      C8     3 C9   N7   O45
CONECT      C9     4 C8   C10  C46  H9
CONECT      C10    3 C9   C11  C47
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O17
CONECT      C13    3 C12  C14  O48
CONECT      C14    3 C13  O15  C47
CONECT      O15    2 C14  C18
CONECT      C16    4 C46 H161 H162 H163
CONECT      O17    2 C12  C20
CONECT      C18    4 O15 H181 H182 H183
CONECT      C19    4 O48 H191 H192 H193
CONECT      C20    4 O17 H201 H202 H203
CONECT      C21    4 O50 H211 H212 H213
CONECT      C22    3 C23  C25  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C35  H24
CONECT      C25    3 C22  C26  C41
CONECT      C26    4 C25  C27  O43  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  O49
CONECT      C32    3 C31  C33  O50
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C35    3 C24  O36  C41
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    3 C37  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38  H40
CONECT      C41    3 C25  C35  H41
CONECT      C42    4 O49 H421 H422 H423
CONECT      N7     3 C2   C6   C8
CONECT      O43    2 C1   C26
CONECT      O44    1 C1
CONECT      O45    1 C8
CONECT      C46    4 C9   C16 H461 H462
CONECT      C47    3 C10  C14  H47
CONECT      O48    2 C13  C19
CONECT      O49    2 C31  C42
CONECT      O50    2 C21  C32
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
xxCONECT      H40    1 O40
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H47    1 C47
END   
HET    AP1             97
HETNAM     AP1 {3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1-[2-(3,4,5-TRIMETHO
HETNAM   2 AP1 XY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)-PROPYL]-PH
HETNAM   3 AP1 ENOXY}-ACETIC ACID
FORMUL      AP1    C38 H47 N1 O11

RESIDUE   AP2     44
CONECT      PB     4 O1B  O2B  O3B  C3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      C3A    4 PB   PA  H3A1 H3A2
CONECT      PA     4 C3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AP2             44
HETNAM     AP2 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
FORMUL      AP2    C11 H17 N5 O9 P2

RESIDUE   AP3     37
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     4 C1   C21  C3   H2
CONECT      C21    4 C2   O22  C9   C10
CONECT      O22    2 C21  HOM
CONECT      C3     4 C2   S4   N7   H3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C51  C52  C6
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C6     4 C5   C8   N7   H6
CONECT      C8     3 C6   O81  O82
CONECT      O81    1 C8
CONECT      O82    2 C8   HO
CONECT      N7     3 C3   C6   HN7
CONECT      C9     4 C21  H91  H92  H93
CONECT      C10    4 C21 H101 H102 H103
CONECT      HXT    1 OXT
CONECT      H2     1 C2
CONECT      HOM    1 O22
CONECT      H3     1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H6     1 C6
CONECT      HO     1 O82
CONECT      HN7    1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    AP3             37
HETNAM     AP3 2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-TH
HETNAM   2 AP3 IAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      AP3    C11 H19 N1 O5 S1

RESIDUE   AP4     25
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C9
CONECT      O4     1 C4
CONECT      N5     3 C6   C9   C13
CONECT      C6     4 N5   C7   C11  H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C10  HN8
CONECT      C10    3 N1   N8   C9
CONECT      C9     3 C4   N5   C10
CONECT      C11    4 C6   O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    3 N5   O12  O14
CONECT      O14    1 C13
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    AP4             25
HETSYN     AP4 5,6-CYCLIC-TETRAHYDROPTERIDINE
HETNAM     AP4 7-AMINO-3,3A,4,5-TETRAHYDRO-8H-2-OXA-5,6,8,9B-TETRAAZA-
HETNAM   2 AP4 CYCLOPENTA[A]NAPHTHALENE-1,9-DIONE
FORMUL      AP4    C8 H9 N5 O3

RESIDUE   AP5     86
CONECT      PA     4 O1A  O2A  O3A  O5F
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O3D
CONECT      O1D    1 PD
CONECT      O2D    2 PD  HOD2
CONECT      O3D    2 PD   PE
CONECT      PE     4 O3D  O1E  O2E  O5J
CONECT      O1E    1 PE
CONECT      O2E    2 PE  HOE2
CONECT      O5F    2 PA   C5F
CONECT      C5F    4 O5F  C4F H51A H52A
CONECT      C4F    4 C5F  O4F  C3F  H4F
CONECT      O4F    2 C4F  C1F
CONECT      C3F    4 C4F  O3F  C2F  H3F
CONECT      O3F    2 C3F HO3A
CONECT      C2F    4 C3F  O2F  C1F  H2F
CONECT      O2F    2 C2F HO2A
CONECT      C1F    4 O4F  C2F  N9A  H1F
CONECT      N9A    3 C1F  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5J    2 PE   C5J
CONECT      C5J    4 O5J  C4J H51B H52B
CONECT      C4J    4 C5J  O4J  C3J  H4J
CONECT      O4J    2 C4J  C1J
CONECT      C3J    4 C4J  O3J  C2J  H3J
CONECT      O3J    2 C3J HO3B
CONECT      C2J    4 C3J  O2J  C1J  H2J
CONECT      O2J    2 C2J HO2B
CONECT      C1J    4 O4J  C2J  N9B  H1J
CONECT      N9B    3 C1J  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  N6B  N1B
CONECT      N6B    3 C6B H61B H62B
CONECT      N1B    2 C6B  C2B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOD2    1 O2D
xxCONECT     HOE2    1 O2E
CONECT     H51A    1 C5F
CONECT     H52A    1 C5F
CONECT      H4F    1 C4F
CONECT      H3F    1 C3F
CONECT     HO3A    1 O3F
CONECT      H2F    1 C2F
CONECT     HO2A    1 O2F
CONECT      H1F    1 C1F
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51B    1 C5J
CONECT     H52B    1 C5J
CONECT      H4J    1 C4J
CONECT      H3J    1 C3J
CONECT     HO3B    1 O3J
CONECT      H2J    1 C2J
CONECT     HO2B    1 O2J
CONECT      H1J    1 C1J
CONECT      H8B    1 C8B
CONECT     H61B    1 N6B
CONECT     H62B    1 N6B
CONECT      H2B    1 C2B
END   
HET    AP5             86
HETNAM     AP5 BIS(ADENOSINE)-5'-PENTAPHOSPHATE
FORMUL      AP5    C20 H29 N10 O22 P5

RESIDUE   AP6     32
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C9
CONECT      N4     3 C4  HN41 HN42
CONECT      C9     3 C4   C10  N5
CONECT      C10    3 N1   C9   N8
CONECT      N5     3 C9   C6   HN5
CONECT      C6     4 N5   C7   C11  H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C10  C7   HN8
CONECT      C11    3 C6   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C16    3 C11  C15  H16
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    AP6             32
HETNAM     AP6 2,4-DIAMINO-6-PHENYL-5,6,7,8,-TETRAHYDROPTERIDINE
FORMUL      AP6    C12 H14 N6

RESIDUE   AP7     38
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C1'  C4   C8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5''  H5'
CONECT      O5'    2 C5'  P
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP3    2 P   HOP3
CONECT      H1'    1 C1'
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    AP7             38
HETNAM     AP7 N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE
FORMUL      AP7    C10 H15 N5 O7 P1 1+

RESIDUE   AP8    177
CONECT      O13    1 C54
CONECT      C54    3 O13  C55  O3
CONECT      C55    4 C54  C56  N3   H55
CONECT      C56    4 C55  O14 H561 H562
CONECT      O14    2 C56  C57
CONECT      C57    4 O14 H573 H572 H571
CONECT      N3     3 C55  C59  C58
CONECT      C59    4 N3  H593 H592 H591
CONECT      C58    4 N3  H583 H582 H581
CONECT      O3     2 C54  C7
CONECT      C7     4 O3   C6   C8   H7
CONECT      C6     4 C7   C5   H62  H61
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C23
CONECT      C8     4 C7   C35  C9   H8
CONECT      C35    4 C8  H353 H352 H351
CONECT      C9     4 C8   O4   C10  H9
CONECT      O4     2 C9   HO4
CONECT      C10    4 C9   C36  C11  H10
CONECT      C36    4 C10 H363 H362 H361
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  O5   C14  H13
CONECT      O5     2 C13  C53
CONECT      C53    4 O5  H533 H532 H531
CONECT      C14    3 C13  C37  C15
CONECT      C37    4 C14 H373 H372 H371
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C38  C18  H17
CONECT      C38    4 C17 H383 H382 H381
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  O6   C20  H19
CONECT      O6     2 C19  C52
CONECT      C52    4 O6  H523 H522 H521
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 O2   C22  C24  H23
CONECT      C24    4 C23  C39  C25  H24
CONECT      C39    4 C24 H393 H392 H391
CONECT      C25    4 C24  O7   C26  H25
CONECT      O7     2 C25  HO7
CONECT      C26    4 C25  C40  C27  H26
CONECT      C40    4 C26 H403 H402 H401
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  O8   C30  H29
CONECT      O8     2 C29  C47
CONECT      C47    3 O8   C48  O12
CONECT      C48    4 C47  C49  N2   H48
CONECT      C49    4 C48 H493 H492 H491
CONECT      N2     3 C48  C51  C50
CONECT      C51    4 N2  H513 H512 H511
CONECT      C50    4 N2  H503 H502 H501
CONECT      O12    1 C47
CONECT      C30    4 C29  C41  C31  H30
CONECT      C41    4 C30 H413 H412 H411
CONECT      C31    4 C30  O9   C32  H31
CONECT      O9     2 C31  C45
CONECT      C45    3 O9   O11  C46
CONECT      O11    1 C45
CONECT      C46    4 C45  H46 H462 H461
CONECT      C32    4 C31  C42  C33  H32
CONECT      C42    4 C32 H423 H422 H421
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  N1   H34
CONECT      N1     3 C34  C44  C43
CONECT      C44    4 N1  H443 H442 H441
CONECT      C43    3 N1   O10  H43
CONECT      O10    1 C43
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H573    1 C57
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT     H593    1 C59
CONECT     H592    1 C59
CONECT     H591    1 C59
CONECT     H583    1 C58
CONECT     H582    1 C58
CONECT     H581    1 C58
CONECT      H7     1 C7
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H353    1 C35
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H10    1 C10
CONECT     H363    1 C36
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H533    1 C53
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT     H373    1 C37
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H383    1 C38
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H523    1 C52
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H393    1 C39
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT      H25    1 C25
CONECT      HO7    1 O7
CONECT      H26    1 C26
CONECT     H403    1 C40
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H48    1 C48
CONECT     H493    1 C49
CONECT     H492    1 C49
CONECT     H491    1 C49
CONECT     H513    1 C51
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H503    1 C50
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT      H30    1 C30
CONECT     H413    1 C41
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT      H31    1 C31
CONECT      H46    1 C46
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT      H32    1 C32
CONECT     H423    1 C42
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT      H43    1 C43
END   
HET    AP8            177
HETSYN     AP8 APLYRONINE A
HETNAM     AP8 (8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R,
HETNAM   2 AP8 9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-11-[F
HETNAM   3 AP8 ORMYL(METHYL)AMINO]-2-HYDROXY-1,3,7,9-TETRAMETHYLUNDEC-
HETNAM   4 AP8 10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-9,11,15,18-TETRAMET
HETNAM   5 AP8 HYL-2-OXOOXACYCLOTETRACOSA-3,5,15,21-TETRAEN-8-YL N,N,O
HETNAM   6 AP8 -TRIMETHYLSERINATE
FORMUL      AP8    C59 H101 N3 O14

RESIDUE   AP9     54
CONECT      O1     2 C15  HO1
CONECT      C15    4 O1   C12 H151 H152
CONECT      C12    4 C15  C13  N2   H12
CONECT      C13    4 C12  C14  C16  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C16    4 C13 H161 H162 H163
CONECT      N2     3 C12  C2   HN2
CONECT      C2     3 N2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C9
CONECT      C9     4 N9   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   C1A  HN6
CONECT      C1A    3 N6   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  N10  C4A
CONECT      N10    3 C3A  H11 H12A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  CL1  C6A
CONECT      CL1    1 C5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      HO1    1 O1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN6    1 N6
CONECT      H2A    1 C2A
CONECT      H11    1 N10
CONECT     H12A    1 N10
CONECT      H4A    1 C4A
CONECT      H6A    1 C6A
END   
HET    AP9             54
HETSYN     AP9 AMINOPURVALANOL
HETNAM     AP9 (2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-
HETNAM   2 AP9 9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL
FORMUL      AP9    C19 H26 Cl1 N7 O1

RESIDUE   APA     25
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C4'  N1   N2
CONECT      N1     3 C   HN11 HN12
CONECT      N2     2 C    HN2
CONECT      HXT    1 OXT
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
END   
HET    APA             25
HETNAM     APA AMIDO PHENYL PYRUVIC ACID
FORMUL      APA    C10 H10 N2 O3

RESIDUE   APB     18
CONECT      B      3 O1   O2   C1
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      C1     3 B    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C3  HN11 HN12
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    APB             18
HETNAM     APB M-AMINOPHENYLBORONIC ACID
FORMUL      APB    C6 H8 B1 N1 O2

RESIDUE   APC     49
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  C3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      C3A    4 PB   PA  H3A1 H3A2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    APC             49
HETSYN     APC ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
HETNAM     APC DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
FORMUL      APC    C11 H18 N5 O12 P3

RESIDUE   APD     26
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   C5
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C5     4 CE2 H5C1 H5C2 H5C3
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT      HXT    1 OXT
END   
HET    APD             26
HETNAM     APD 3-METHYLPHENYLALANINE
FORMUL      APD    C10 H13 N1 O2

RESIDUE   APE     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   NHO  HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      NHO    3 CA   C    HN
CONECT      C      3 NHO  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HN     1 NHO
CONECT      HXT    1 OXT
END   
HET    APE             25
HETNAM     APE (1-AMINO-2-PHENYL-ETHYL)-CARBAMIC ACID
FORMUL      APE    C9 H12 N2 O2

RESIDUE   APF     30
CONECT      CN2    4 CN1 HC21 HC22 HC23
CONECT      CN1    3 CN2  ON1  N3
CONECT      ON1    1 CN1
CONECT      N3     3 CN1  C3   HN3
CONECT      C3     4 N3   C2   C4   H3
CONECT      C2     3 C3   C1   O2
CONECT      C1     4 C2   F11  F12  F13
CONECT      C4     4 C3   CP1  H41  H42
CONECT      O2     1 C2
CONECT      F11    1 C1
CONECT      F12    1 C1
CONECT      F13    1 C1
CONECT      CP1    3 C4   CP2  CP6
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  CP4  HP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP4  CP6  HP5
CONECT      CP6    3 CP1  CP5  HP6
CONECT     HC21    1 CN2
CONECT     HC22    1 CN2
CONECT     HC23    1 CN2
CONECT      HN3    1 N3
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      HP6    1 CP6
END   
HET    APF             30
HETNAM     APF 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACET
HETNAM   2 APF YL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)
FORMUL      APF    C12 H12 F3 N1 O2

RESIDUE   APG     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    4 C3   O17  C13  C14
CONECT      O17    2 C12 HO17
CONECT      C13    3 C12  O14  O15
CONECT      C14    4 C12 H141 H142 H143
CONECT      O14    1 C13
CONECT      O15    2 C13 HO15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO17    1 O17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
xxCONECT     HO15    1 O15
END   
HET    APG             22
HETNAM     APG ATROLACTIC ACID (2-PHENYL-LACTIC ACID)
FORMUL      APG    C9 H10 O3

RESIDUE   APH     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CF
CONECT      CF     3 CZ   NG1  NG2
CONECT      NG1    2 CF   HG1
CONECT      NG2    3 CF  HG21 HG22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HG1    1 NG1
CONECT     HG21    1 NG2
CONECT     HG22    1 NG2
CONECT      HXT    1 OXT
END   
HET    APH             28
HETSYN     APH D-BETA(4-AMIDINOPHENYL)-ALANINE
HETNAM     APH P-AMIDINOPHENYL-3-ALANINE
FORMUL      APH    C10 H13 N3 O2

RESIDUE   API     27
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   N6   H6
CONECT      C7     3 C6   O3   O4
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C7
CONECT      O4     2 C7   HO4
CONECT      N2     3 C2  HN21 HN22
CONECT      N6     3 C6  HN61 HN62
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    API             27
HETNAM     API 2,6-DIAMINOPIMELIC ACID
FORMUL      API    C7 H14 N2 O4

RESIDUE   APK     57
CONECT      O      1 C
CONECT      C      3 O    CA   HC
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   P    HZ
CONECT      P      4 NZ   O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      HC     1 C
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
xxCONECT     HO2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    APK             57
HETNAM     APK 5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)PHOS
HETNAM   2 APK PHORYL]ADENOSINE
FORMUL      APK    C16 H26 N7 O7 P1

RESIDUE   APL     33
CONECT      CN2    4 CN1 HC21 HC22 HC23
CONECT      CN1    3 CN2  ON1  N3
CONECT      ON1    1 CN1
CONECT      N3     3 CN1  C3   HN3
CONECT      C3     4 N3   C2   C4   H3
CONECT      C2     4 C3   C1   OY   OX
CONECT      C1     4 C2   F11  F12  F13
CONECT      C4     4 C3   CP1  H41  H42
CONECT      OY     2 C2   HY
CONECT      OX     2 C2   HX
CONECT      F11    1 C1
CONECT      F12    1 C1
CONECT      F13    1 C1
CONECT      CP1    3 C4   CP2  CP6
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  CP4  HP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP4  CP6  HP5
CONECT      CP6    3 CP1  CP5  HP6
CONECT     HC21    1 CN2
CONECT     HC22    1 CN2
CONECT     HC23    1 CN2
CONECT      HN3    1 N3
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HY     1 OY
CONECT      HX     1 OX
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      HP6    1 CP6
END   
HET    APL             33
HETNAM     APL N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETA
HETNAM   2 APL MIDE
FORMUL      APL    C12 H14 F3 N1 O3

RESIDUE   APM     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   CF
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CF     3 CE1  NG1  NG2
CONECT      NG1    2 CF   HG1
CONECT      NG2    3 CF  HG21 HG22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HG1    1 NG1
CONECT     HG21    1 NG2
CONECT     HG22    1 NG2
CONECT      HXT    1 OXT
END   
HET    APM             28
HETNAM     APM M-AMIDINOPHENYL-3-ALANINE
FORMUL      APM    C10 H13 N3 O2

RESIDUE   APN     37
CONECT      C8'    4 C7'  N9  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    4 C2' H1'1 H1'2 H1'3
CONECT      N9     3 C8'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H1'3    1 N1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    APN             37
HETNAM     APN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE
FORMUL      APN    C11 H16 N7 O3 1+

RESIDUE   APO     18
CONECT      C1     4 N2   C3   C6   HC1
CONECT      N2     3 C1  HN21 HN22
CONECT      C3     3 C1   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      C6     4 C1   P7  HC61 HC62
CONECT      P7     4 C6   O8   O9   O10
CONECT      O8     2 P7   HO8
CONECT      O9     2 P7   HO9
CONECT      O10    1 P7
CONECT      HC1    1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO5    1 O5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
xxCONECT      HO8    1 O8
xxCONECT      HO9    1 O9
END   
HET    APO             18
HETNAM     APO D-2-AMINO-3-PHOSPHONO-PROPIONIC ACID
FORMUL      APO    C3 H8 N1 O5 P1

RESIDUE   APP     25
CONECT      N1     3 C    C2   C6
CONECT      C      3 N1   O    CM
CONECT      O      1 C
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      C2     4 N1   C'   C3   H2
CONECT      C'     3 C2   O1   O2
CONECT      O1     1 C'
CONECT      O2     2 C'   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    APP             25
HETNAM     APP 1-ACETYL-2-CARBOXYPIPERIDINE
FORMUL      APP    C8 H13 N1 O3

RESIDUE   APQ     34
CONECT      C10    4 C11  S1  H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      S1     2 C10  C9
CONECT      C9     4 S1   C2   H91  H92
CONECT      C2     3 C9   C3   C1
CONECT      C3     3 C2   N3   C4
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N1   N2
CONECT      N1     3 C8   C7  HN11
CONECT      C7     3 N1   O1   C4
CONECT      O1     1 C7
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   N4   C1
CONECT      N4     3 C6  HN41 HN42
CONECT      C1     3 C2   C6   H11
CONECT      N2     3 C8  HN21 HN22
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN11    1 N1
CONECT      H51    1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H11    1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    APQ             34
HETNAM     APQ 2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE
FORMUL      APQ    C12 H16 N4 O1 S1

RESIDUE   APR     59
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H'1
CONECT      C2'    4 C1'  O2'  C3'  H'2
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H'3
CONECT      O3'    2 C3' HO'3
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H'4
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O5D
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O5D    2 PB   C5D
CONECT      C5D    4 O5D  C4D H5R1 H5R2
CONECT      O4D    2 C1D  C4D
CONECT      O1D    2 C1D HOR1
CONECT      C1D    4 O4D  O1D  C2D HR'1
CONECT      O2D    2 C2D HOR2
CONECT      C2D    4 C1D  O2D  C3D HR'2
CONECT      O3D    2 C3D HOR3
CONECT      C3D    4 C2D  O3D  C4D HR'3
CONECT      C4D    4 C5D  O4D  C3D HR'4
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H'1    1 C1'
CONECT      H'2    1 C2'
CONECT     HO'2    1 O2'
CONECT      H'3    1 C3'
CONECT     HO'3    1 O3'
CONECT      H'4    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT     H5R1    1 C5D
CONECT     H5R2    1 C5D
CONECT     HOR1    1 O1D
CONECT     HR'1    1 C1D
CONECT     HOR2    1 O2D
CONECT     HR'2    1 C2D
CONECT     HOR3    1 O3D
CONECT     HR'3    1 C3D
CONECT     HR'4    1 C4D
END   
HET    APR             59
HETNAM     APR ADENOSINE-5-DIPHOSPHORIBOSE
FORMUL      APR    C15 H23 N5 O14 P2

RESIDUE   APS     25
CONECT      C7     4 C8   N4   H72  H71
CONECT      C8     4 C7   O1   C9   H8
CONECT      O1     2 C8   H1
CONECT      C9     4 C8   H93  H92  H91
CONECT      C4     3 C3   N4   N1
CONECT      C3     3 C4   C2   N3
CONECT      C2     3 C3   N2   N5
CONECT      N2     2 C2   C1
CONECT      C1     3 N2   N1  H1C1
CONECT      N5     3 C2   H52  H51
CONECT      N4     3 C7   C4   C6
CONECT      N3     2 C3   C6
CONECT      C6     3 N4   N3   H6
CONECT      N1     2 C4   C1
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H8     1 C8
CONECT      H1     1 O1
CONECT      H93    1 C9
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H1C1    1 C1
CONECT      H52    1 N5
CONECT      H51    1 N5
CONECT      H6     1 C6
END   
HET    APS             25
HETNAM     APS 9-HYDROXYPROPYLADENINE, S-ISOMER
FORMUL      APS    C8 H11 N5 O1

RESIDUE   APT     36
CONECT      C8     4 C13  N4   H82  H81
CONECT      N9     2 C9   C14
CONECT      C9     3 N9   N3   C12
CONECT      N3     3 C9   C10  H3
CONECT      C10    3 N3   N2   N1
CONECT      N2     3 C10  H21  H22
CONECT      N1     2 C10  C11
CONECT      C11    3 N1   O6   C12
CONECT      O6     2 C11  HO6
CONECT      C12    3 C9   C11  N7
CONECT      N7     2 C12  C13
CONECT      C13    3 C8   N7   C14
CONECT      C14    3 N9   C13  H9
CONECT      N4     3 C8   C6   HN4
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N4   C1   C5
CONECT      C7     3 C3   O2   O3
CONECT      O2     2 C7   HO2
CONECT      O3     1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H3     1 N3
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      HO6    1 O6
CONECT      H9     1 C14
CONECT      HN4    1 N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO2    1 O2
END   
HET    APT             36
HETSYN     APT PTERIC ACID
HETNAM     APT 2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PT
HETNAM   2 APT ERIDIN-1-IUM
FORMUL      APT    C14 H13 N6 O3 1+

RESIDUE   APU     68
CONECT      PA     4 O1A  O2A  O3B  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 C5B HO5A
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 PA   C3B
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1U    3 C2U  C6U  C1D
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    3 C2U  C4U  H3U
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      C1D    4 N1U  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  PU
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 C4D  O5D H51U H52U
CONECT      PU     4 O3D  O1X  O2X  O3X
CONECT      O1X    1 PU
CONECT      O2X    2 PU  HO2U
CONECT      O3X    2 PU  HO3U
xxCONECT     HOA2    1 O2A
CONECT     HO5A    1 O5B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      H3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     H51U    1 C5D
CONECT     H52U    1 C5D
xxCONECT     HO2U    1 O2X
xxCONECT     HO3U    1 O3X
END   
HET    APU             68
HETNAM     APU ADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE
FORMUL      APU    C19 H25 N7 O15 P2

RESIDUE   APV     43
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17  N29  H16
CONECT      S17    2 C16  C32
CONECT      O18    1 C13
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      N29    3 C13  C16  C30
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 S17  C30  C33  H32
CONECT      C33    4 C32  O32 H331 H332
CONECT      O42    1 C31
CONECT      O32    2 C33  HA
CONECT      O43    2 C31  H43
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H16    1 C16
CONECT      H20    1 O20
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HA     1 O32
xxCONECT      H43    1 O43
END   
HET    APV             43
HETSYN     APV ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N
HETNAM     APV 6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-7-
HETNAM   2 APV OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACI
HETNAM   3 APV D
FORMUL      APV    C13 H19 N3 O7 S1

RESIDUE   APW     42
CONECT      MG     2 O2A  O2B
CONECT      O2A    2 MG   PA
CONECT      PA     4 O2A  O1A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  N3B
CONECT      O1B    1 PB
CONECT      O2B    2 MG   PB
CONECT      N3B    3 PB  H3B1 H3B2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     H3B1    1 N3B
CONECT     H3B2    1 N3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H3     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    APW             42
HETSYN     APW MAGNESIUM-5'-ADENYLY-BETA-AMIDO-DIPHOSPHATE
HETNAM     APW {5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPPAO)PHOSPHORYL]OXY}(H
HETNAM   2 APW YDROXY-KAPPAO)PHOSPHORYL]ADENOSINATO(2-)}MAGNESIUM
FORMUL      APW    C10 H14 Mg1 N6 O9 P2

RESIDUE   APX     69
CONECT      PM     4 O6M  O7M  O3N  O5M
CONECT      O6M    1 PM
CONECT      O7M    2 PM  HOM7
CONECT      O3N    2 PM   PA
CONECT      O5M    2 PM   C5M
CONECT      C5M    4 O5M  C4M H5M2 H5M1
CONECT      C4M    4 C5M  O4M  C3M  H4M
CONECT      O4M    2 C4M  C1M
CONECT      C3M    4 C4M  O3M  C2M  H3M
CONECT      O3M    2 C3M H3O1
CONECT      C2M    4 C3M  O2M  C1M  H2M
CONECT      O2M    2 C2M H2O1
CONECT      C1M    4 O4M  C2M  O1N  H1M
CONECT      O1N    2 C1M  H1N
CONECT      PA     4 O3N  O6B  O7B  O5B
CONECT      O6B    1 PA
CONECT      O7B    2 PA  HOB7
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5B2 H5B1
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B H3O2
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  P2
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    4 C4A  C2A  H3A HN3A
CONECT      C2A    4 N3A  N1A HC2A  H2A
CONECT      N1A    3 C2A  C6A  H1A
CONECT      C6A    4 N1A  C5A  N6A HC6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N6A    3 C6A H6A2 H6A1
CONECT      P2     4 O2B  OP1  OP2  OP3
CONECT      OP1    1 P2
CONECT      OP2    2 P2  HOP2
CONECT      OP3    2 P2  HOP3
CONECT     HC2A    1 C2A
xxCONECT     HOM7    1 O7M
CONECT     H5M2    1 C5M
CONECT     H5M1    1 C5M
CONECT      H4M    1 C4M
CONECT      H3M    1 C3M
CONECT     H3O1    1 O3M
CONECT      H2M    1 C2M
CONECT     H2O1    1 O2M
CONECT      H1M    1 C1M
CONECT      H1N    1 O1N
xxCONECT     HOB7    1 O7B
CONECT     H5B2    1 C5B
CONECT     H5B1    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     H3O2    1 O3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H3A    1 N3A
CONECT     HN3A    1 N3A
CONECT      H2A    1 C2A
CONECT      H1A    1 N1A
CONECT     HC6A    1 C6A
CONECT      H8A    1 C8A
CONECT     H6A2    1 N6A
CONECT     H6A1    1 N6A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    APX             69
HETNAM     APX 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE
FORMUL      APX    C15 H29 N5 O17 P3 1+

RESIDUE   APY     16
CONECT      N      3 CM   HN1  HN2
CONECT      CM     4 N    C2   HM1  HM2
CONECT      C2     3 CM   C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C2   C6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    APY             16
HETNAM     APY 2-AMINOMETHYL-PYRIDINE
FORMUL      APY    C6 H8 N2

RESIDUE   APZ     20
CONECT      N10    3 C5   N7   H10
CONECT      C5     3 N10  O11  C2
CONECT      O11    1 C5
CONECT      C2     3 C5   C6   C1
CONECT      C6     3 C2   C12  H6
CONECT      C12    3 C6   C9   H12
CONECT      C9     3 C12  C4   N13
CONECT      C4     3 C9   C1   H4
CONECT      C1     3 C2   C4   C3
CONECT      C3     3 C1   O8   N7
CONECT      O8     1 C3
CONECT      N7     3 N10  C3   H7
CONECT      N13    3 C9  H131 H132
CONECT      H10    1 N10
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H4     1 C4
CONECT      H7     1 N7
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    APZ             20
HETNAM     APZ 4-AMINOPHTHALHYDRAZIDE
FORMUL      APZ    C8 H7 N3 O2

RESIDUE   AQ4     52
CONECT      C1     2 C2   H1
CONECT      C2     2 C1   C3
CONECT      C3     3 C2   C4   C22
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   N1   C20
CONECT      N1     3 C5   C6   H3
CONECT      C6     3 N1   C7   N3
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   O1   C13
CONECT      O1     2 C9   C10
CONECT      C10    4 O1   C11  H5   H6
CONECT      C11    4 C10  O2   H7   H8
CONECT      O2     2 C11  C12
CONECT      C12    4 O2   H9   H10  H11
CONECT      C13    3 C9   O3   C17
CONECT      O3     2 C13  C14
CONECT      C14    4 O3   C15  H12  H13
CONECT      C15    4 C14  O4   H14  H15
CONECT      O4     2 C15  C16
CONECT      C16    4 O4   H16  H17  H18
CONECT      C17    3 C13  C18  H19
CONECT      C18    3 C7   C17  N2
CONECT      N2     2 C18  C19
CONECT      C19    3 N2   N3   H20
CONECT      N3     2 C6   C19
CONECT      C20    3 C5   C21  H21
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C3   C21  H23
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 N1
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C22
END   
HET    AQ4             52
HETSYN     AQ4 ERLOTINIB
HETNAM     AQ4 [6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLP
HETNAM   2 AQ4 HENYL)AMINE
FORMUL      AQ4    C22 H23 N3 O4

RESIDUE   AQO     19
CONECT      C1     3 C2   C12  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   N5   C11
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   N7   N8
CONECT      N7     3 C6   H71  H72
CONECT      N8     3 C6   C9   H8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C4   C9   C12
CONECT      C12    3 C1   C11  H12
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT      H8     1 N8
CONECT      H12    1 C12
END   
HET    AQO             19
HETNAM     AQO 2-AMINOQUINAZOLIN-4(3H)-ONE
FORMUL      AQO    C8 H7 N3 O1

RESIDUE   AQP     52
CONECT      N6     3 C6  HN61 HN62
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      N9     3 C4   C8   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C6   C4   N7
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O3B
CONECT      O2B    2 PB   H2B
CONECT      O1B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O1G  O3G
CONECT      O2G    2 PG   H2G
CONECT      O1G    1 PG
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O2D  O1D  O3D
CONECT      O2D    2 PD   H2D
CONECT      O1D    2 PD   H1D
CONECT      O3D    1 PD
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2'  H3
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1A    1 O1A
xxCONECT      H2B    1 O2B
xxCONECT      H2G    1 O2G
xxCONECT      H2D    1 O2D
xxCONECT      H1D    1 O1D
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
END   
HET    AQP             52
HETNAM     AQP ADENOSINE-5'-TETRAPHOSPHATE
FORMUL      AQP    C10 H17 N5 O16 P4

RESIDUE   AQS     53
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C16  H9
CONECT      C16    3 C9   C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      S1     4 C3   O1S  O2S  N1
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      N1     3 S1   C1A  C1B
CONECT      C1A    4 N1   C2A HA11 HA12
CONECT      C2A    4 C1A  C3A HA21 HA22
CONECT      C3A    4 C2A  N3A HA31 HA32
CONECT      N3A    4 C3A HNA1 HNA2 HNA3
CONECT      C1B    4 N1   C2B HB11 HB12
CONECT      C2B    4 C1B  C3B HB21 HB22
CONECT      C3B    4 C2B  N3B HB31 HB32
CONECT      N3B    4 C3B HNB1 HNB2 HNB3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HA11    1 C1A
CONECT     HA12    1 C1A
CONECT     HA21    1 C2A
CONECT     HA22    1 C2A
CONECT     HA31    1 C3A
CONECT     HA32    1 C3A
CONECT     HNA1    1 N3A
CONECT     HNA2    1 N3A
CONECT     HNA3    1 N3A
CONECT     HB11    1 C1B
CONECT     HB12    1 C1B
CONECT     HB21    1 C2B
CONECT     HB22    1 C2B
CONECT     HB31    1 C3B
CONECT     HB32    1 C3B
CONECT     HNB1    1 N3B
CONECT     HNB2    1 N3B
CONECT     HNB3    1 N3B
END   
HET    AQS             53
HETNAM     AQS N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINONESULFONAMIDE
FORMUL      AQS    C20 H25 N3 O4 S1 2+

RESIDUE   AQZ     80
CONECT      C1     4 O2   H11 H12A  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C35
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C33
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  C33
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N10  C12  C31
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C29
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  N23
CONECT      C22    3 C17  C21  H22
CONECT      N23    3 C21  C24  C28
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 N23  C27 H281 H282
CONECT      C29    3 C13  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C11  C30  C32
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    3 C5   C9   C34
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C3   C34  O36
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    4 C37  N39 H381 H382
CONECT      N39    3 C38  C40  C43
CONECT      C40    4 N39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 N39  C42 H431 H432
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H341    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
END   
HET    AQZ             80
HETNAM     AQZ N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-
HETNAM   2 AQZ 4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINA
HETNAM   3 AQZ MIDE
FORMUL      AQZ    C32 H37 N7 O4

RESIDUE    AR      1
END   
HET    AR               1
HETNAM     AR  ARGON
FORMUL      AR     Ar1

RESIDUE   AR1     63
CONECT      CA     3 OA   N1   HA
CONECT      OA     1 CA
CONECT      N1     3 CA   C11  HN1
CONECT      C11    3 N1   N21  C51
CONECT      N21    2 C11  C31
CONECT      C31    3 N21  N41  C1
CONECT      N41    3 C31  CN1  C51
CONECT      CN1    4 N41 HN11 HN12 HN13
CONECT      C51    3 C11  N41  H51
CONECT      C1     3 C31  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   C12  HN2
CONECT      C12    3 N2   N22  C52
CONECT      N22    2 C12  C32
CONECT      C32    3 N22  N42  C2
CONECT      N42    3 C32  CN2  C52
CONECT      CN2    4 N42 HN21 HN22 HN23
CONECT      C52    3 C12  N42  H52
CONECT      C2     3 C32  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C13  HN3
CONECT      C13    3 N3   N23  C53
CONECT      N23    2 C13  C33
CONECT      C33    3 N23  N43  C3
CONECT      N43    3 C33  CN3  C53
CONECT      CN3    4 N43 HN31 HN32 HN33
CONECT      C53    3 C13  N43  H53
CONECT      C3     3 C33  O3   NT
CONECT      O3     1 C3
CONECT      NT     3 C3   C1T  HT
CONECT      C1T    4 NT   C2T H1T1 H1T2
CONECT      C2T    4 C1T  N3T H2T1 H2T2
CONECT      N3T    4 C2T  CNT  CMT  HNT
CONECT      CNT    4 N3T HNT1 HNT2 HNT3
CONECT      CMT    4 N3T HMT1 HMT2 HMT3
CONECT      HA     1 CA
CONECT      HN1    1 N1
CONECT     HN11    1 CN1
CONECT     HN12    1 CN1
CONECT     HN13    1 CN1
CONECT      H51    1 C51
CONECT      HN2    1 N2
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
CONECT      H52    1 C52
CONECT      HN3    1 N3
CONECT     HN31    1 CN3
CONECT     HN32    1 CN3
CONECT     HN33    1 CN3
CONECT      H53    1 C53
CONECT      HT     1 NT
CONECT     H1T1    1 C1T
CONECT     H1T2    1 C1T
CONECT     H2T1    1 C2T
CONECT     H2T2    1 C2T
CONECT      HNT    1 N3T
CONECT     HNT1    1 CNT
CONECT     HNT2    1 CNT
CONECT     HNT3    1 CNT
CONECT     HMT1    1 CMT
CONECT     HMT2    1 CMT
CONECT     HMT3    1 CMT
END   
HET    AR1             63
HETSYN     AR1 TRI-IMIDAZOLE DNA MINOR GROOVE BINDER; AR-1-144
HETNAM     AR1 (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARB
HETNAM   2 AR1 ONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1
HETNAM   3 AR1 -METHYL-1H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL
HETNAM   4 AR1 -AMMONIUM
FORMUL      AR1    C20 H28 N11 O4 1+

RESIDUE   AR2     40
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N5     2 C5   C61
CONECT      S5     2 C5   C62
CONECT      C5     3 N5   S5   C
CONECT      C61    3 N5   C62  C66
CONECT      C62    3 S5   C61  C63
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  C1
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      C1     3 C64  O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1  HO21
CONECT      O      1 C
CONECT      C      3 CA   C5   O
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT     HO21    1 O2
END   
HET    AR2             40
HETNAM     AR2 ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC ACID
FORMUL      AR2    C14 H17 N5 O3 S1

RESIDUE   AR3     30
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C2'    4 C1'  O1   C3'  H2'
CONECT      O1     2 C2'  HO1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H2'    1 C2'
CONECT      HO1    1 O1
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    AR3             30
HETSYN     AR3 1-BETA-D-ARABINOFURANOSYLCYTOSINE; ARA-C
HETNAM     AR3 CYTARABINE
FORMUL      AR3    C9 H13 N3 O5

RESIDUE   AR4     38
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   OE1  OE2  HD
CONECT      OE1    2 CD   HE1
CONECT      OE2    2 CD   C1'
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 OE2  O4'  C2'  H1'
CONECT      C2'    4 C1'  F2'  C3'  O2'
CONECT      F2'    1 C2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' H3'1
CONECT      O      1 C
CONECT      O2'    2 C2' HO2'
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD     1 CD
CONECT      HE1    1 OE1
CONECT      HO     1 OXT
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     H3'1    1 O3'
CONECT     HO2'    1 O2'
END   
HET    AR4             38
HETSYN     AR4 MODIFIED RIBOSYLATED GLUTAMYL ESTER
HETNAM     AR4 2-AMINO-5-(3-FLUORO-3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRA
HETNAM   2 AR4 HYDRO-FURAN-2-YLOXY)-5-HYDROXY-PENTANOIC ACID
FORMUL      AR4    C10 H18 F1 N1 O8

RESIDUE   ARA     20
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    ARA             20
HETNAM     ARA ALPHA-L-ARABINOSE
FORMUL      ARA    C5 H10 O5

RESIDUE   ARB     20
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    ARB             20
HETNAM     ARB BETA-L-ARABINOSE
FORMUL      ARB    C5 H10 O5

RESIDUE   ARC     63
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    ARC             63
HETNAM     ARC 3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL
FORMUL      ARC    C20 H42 O1

RESIDUE   ARD    150
CONECT      O1     2 C1   C33
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N1   H61  H62
CONECT      N1     3 C2   C6   C7
CONECT      C7     3 N1   O3   C8
CONECT      O3     1 C7
CONECT      C8     3 C7   O4   C9
CONECT      O4     1 C8
CONECT      C9     4 C8   C10  O5   O6
CONECT      C10    4 C9   C11  C42  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  O5   C14  H13
CONECT      O5     2 C9   C13
CONECT      O6     2 C9   HO6
CONECT      C42    4 C10 H421 H422 H423
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C49  C16  H15
CONECT      C49    3 C15  C54  S1
CONECT      C16    3 C15  C43  C17
CONECT      C43    4 C16 H431 H432 H433
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    4 C21  C44  C23  H22
CONECT      C44    4 C22 H441 H442 H443
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C45  C25  H24
CONECT      C45    4 C24 H451 H452 H453
CONECT      C25    3 C24  O8   C26
CONECT      O8     1 C25
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C26  C50
CONECT      C50    4 O9  H501 H502 H503
CONECT      C27    4 C26  O10  C28  H27
CONECT      O10    2 C27  HO1
CONECT      C28    3 C27  C46  C29
CONECT      C46    4 C28 H461 H462 H463
CONECT      C29    3 C28  C30  H29
CONECT      C30    4 C29  C47  C31  H30
CONECT      C47    4 C30 H471 H472 H473
CONECT      C31    3 C30  O11  C32
CONECT      O11    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 O1   C32  C34  H33
CONECT      C34    4 C33  C48  C35  H34
CONECT      C48    4 C34 H481 H482 H483
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37  C41  H36
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  O12  C39  H38
CONECT      O12    2 C38  C51
CONECT      C51    4 O12 H511 H512 H513
CONECT      C39    4 C38  O13  C40  H39
CONECT      O13    2 C39  HO'
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C36  C40 H411 H412
CONECT      C52    3 C53  C55  S1
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C49  C53  H54
CONECT      C55    4 C52 H551 H552 H553
CONECT      S1     2 C49  C52
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      HO6    1 O6
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H26    1 C26
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H27    1 C27
CONECT      HO1    1 O10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H39    1 C39
CONECT      HO'    1 O13
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
END   
HET    ARD            150
HETSYN     ARD RAPAMYCIN IMMUNOSUPPRESSANT DRUG
HETNAM     ARD C15-(R)-METHYLTHIENYL RAPAMYCIN
FORMUL      ARD    C55 H81 N1 O12 S1

RESIDUE   ARE    108
CONECT      C1A    4 C2A  O5A  O4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O2A    2 C2A  H9
CONECT      O3A    2 C3A  H8
CONECT      O4A    2 C4A  H7
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A  H6A
CONECT      C1B    4 C2B  O5B  O4H  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B  H11
CONECT      O3B    2 C3B  H10
CONECT      O4B    2 C1A  C4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      C1C    4 C2C  O5C  O4G  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  N4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C H6C1 H6C2 H6C3
CONECT      O2C    2 C2C  H4
CONECT      O3C    2 C3C  H5
CONECT      O5C    2 C1C  C5C
CONECT      N4C    3 C4C  C1H  H6
CONECT      C1H    4 N4C  C2H  C6H  H1H
CONECT      C2H    4 C1H  C3H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    3 C4H  C6H  C7H
CONECT      C6H    3 C1H  C5H  H6H
CONECT      C7H    4 C5H  O7H H7H1 H7H2
CONECT      O2H    2 C2H  H13
CONECT      O3H    2 C3H  H12
CONECT      O4H    2 C1B  C4H
CONECT      O7H    2 C7H  H7H
CONECT      C1G    4 C2G  O1G  O5G  H1G
CONECT      C2G    4 C1G  C3G  O2G  H2G
CONECT      C3G    4 C2G  C4G  O3G  H3G
CONECT      C4G    4 C3G  C5G  O4G  H4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G  O6G H6G1 H6G2
CONECT      O1G    2 C1G  H3
CONECT      O2G    2 C2G  H2
CONECT      O3G    2 C3G  H1
CONECT      O4G    2 C1C  C4G
CONECT      O5G    2 C1G  C5G
CONECT      O6G    2 C6G  H6G
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H9     1 O2A
CONECT      H8     1 O3A
CONECT      H7     1 O4A
CONECT      H6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H11    1 O2B
CONECT      H10    1 O3B
CONECT      H6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H6C3    1 C6C
CONECT      H4     1 O2C
CONECT      H5     1 O3C
CONECT      H6     1 N4C
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H6H    1 C6H
CONECT     H7H1    1 C7H
CONECT     H7H2    1 C7H
CONECT      H13    1 O2H
CONECT      H12    1 O3H
CONECT      H7H    1 O7H
CONECT      H1G    1 C1G
CONECT      H2G    1 C2G
CONECT      H3G    1 C3G
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT      H3     1 O1G
CONECT      H2     1 O2G
CONECT      H1     1 O3G
CONECT      H6G    1 O6G
END   
HET    ARE            108
HETSYN     ARE 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL
HETSYN   2 ARE )OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL
HETSYN   3 ARE ]AMINO}HEXOPYRANOSYL)HEXOPYRANOSE
HETNAM     ARE ACARBOSE DERIVED PENTASACCHARIDE
FORMUL      ARE    C31 H53 N1 O23

RESIDUE   ARF      6
CONECT      N      3 C    HN1  HN2
CONECT      C      3 N    O    H
CONECT      O      1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H      1 C
END   
HET    ARF              6
HETNAM     ARF FORMAMIDE
FORMUL      ARF    C1 H3 N1 O1

RESIDUE   ARG     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    ARG             27
HETNAM     ARG ARGININE
FORMUL      ARG    C6 H15 N4 O2 1+

RESIDUE   ARH     42
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C1   C5   N12
CONECT      N7     3 C3   C8   C25
CONECT      C8     3 N7   C9   C32
CONECT      C9     3 C4   C8   C33
CONECT      O10    1 C5
CONECT      O11    1 C2
CONECT      N12    3 C6   C13  C14
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 N12  C13  C17 HC41
CONECT      C17    4 C14 H171 H172 H173
CONECT      C25    4 N7  H251 H252 H253
CONECT      C32    3 C8   C38  C42
CONECT      C33    4 C9   O34 H331 H332
CONECT      O34    2 C33 HO43
CONECT      C38    3 C32  C39 HC83
CONECT      C39    3 C38  C40 HC93
CONECT      C40    3 C39  C41 HC04
CONECT      C41    3 C40  C42 HC14
CONECT      C42    3 C32  C41 HC24
CONECT      HC1    1 C1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HC41    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HO43    1 O34
CONECT     HC83    1 C38
CONECT     HC93    1 C39
CONECT     HC04    1 C40
CONECT     HC14    1 C41
CONECT     HC24    1 C42
END   
HET    ARH             42
HETSYN     ARH ARH019
HETNAM     ARH 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-
HETNAM   2 ARH PHENYL-1H-INDOLE-4,7-DIONE
FORMUL      ARH    C19 H18 N2 O3

RESIDUE   ARI     26
CONECT      OGL    2 C1   HOG
CONECT      C1     4 OGL  C2   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CO4
CONECT      CME    4 CO4  H41  H42  H43
CONECT      CO4    3 O4   CME  OC4
CONECT      OC4    1 CO4
CONECT      C5     4 C4   O1   C6   H5
CONECT      O1     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HOG    1 OGL
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H41    1 CME
CONECT      H42    1 CME
CONECT      H43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    ARI             26
HETNAM     ARI [O4]-ACETOXY-2,3-DIDEOXYFUCOSE
FORMUL      ARI    C8 H14 O4

RESIDUE   ARL     57
CONECT      C16    4 C9  H161 H162 H163
CONECT      C9     3 C16  C13  C14
CONECT      C13    3 C9   C8   H13
CONECT      C8     3 C13  C44  H8
CONECT      C44    3 C8   C42  H44
CONECT      C42    3 C44  C7   C3
CONECT      C7     4 C42  H71  H72  H73
CONECT      C3     3 C42  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C23
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C10
CONECT      C2     3 C3   C1   H2
CONECT      C10    4 C1   C11  C15  C19
CONECT      C11    4 C10 H111 H112 H113
CONECT      C15    4 C10 H151 H152 H153
CONECT      C19    4 C10 H191 H192 H193
CONECT      C23    4 C5   C24  C28  C32
CONECT      C24    4 C23 H241 H242 H243
CONECT      C28    4 C23 H281 H282 H283
CONECT      C32    4 C23 H321 H322 H323
CONECT      C14    3 C9   C12  H14
CONECT      C12    3 C14  O2   O3
CONECT      O2     2 C12  HO2
CONECT      O3     1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H13    1 C13
CONECT      H8     1 C8
CONECT      H44    1 C44
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H14    1 C14
CONECT      HO2    1 O2
END   
HET    ARL             57
HETNAM     ARL 7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC 
HETNAM   2 ARL ACID
FORMUL      ARL    C23 H32 O2

RESIDUE   ARM     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    ARM             28
HETNAM     ARM DEOXY-METHYL-ARGININE
FORMUL      ARM    C7 H16 N4 O1

RESIDUE   ARN     16
CONECT      N      2 C1   HN1
CONECT      C1     3 N    C2   H11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   CA   H31  H32
CONECT      CA     4 C3   C   HCA1 HCA2
CONECT      C      3 CA   O    HC1
CONECT      O      1 C
CONECT      HN1    1 N
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT      HC1    1 C
END   
HET    ARN             16
HETNAM     ARN 1-IMINO-5-PENTANONE
FORMUL      ARN    C5 H9 N1 O1

RESIDUE   ARO     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   OH   CD   HG
CONECT      OH     2 CG   HH
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT      HH     1 OH
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    ARO             28
HETNAM     ARO C-GAMMA-HYDROXY ARGININE
FORMUL      ARO    C6 H15 N4 O3 1+

RESIDUE   ARP     25
CONECT      C7     4 C8   N4   H72  H71
CONECT      C8     4 C7   O1   C9   H8
CONECT      O1     2 C8   H1
CONECT      C9     4 C8   H93  H92  H91
CONECT      C4     3 C3   N4   N1
CONECT      C3     3 C4   C2   N3
CONECT      C2     3 C3   N2   N5
CONECT      N2     2 C2   C1
CONECT      C1     3 N2   N1  H1C1
CONECT      N5     3 C2   H52  H51
CONECT      N4     3 C7   C4   C6
CONECT      N3     2 C3   C6
CONECT      C6     3 N4   N3   H6
CONECT      N1     2 C4   C1
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H8     1 C8
CONECT      H1     1 O1
CONECT      H93    1 C9
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H1C1    1 C1
CONECT      H52    1 N5
CONECT      H51    1 N5
CONECT      H6     1 C6
END   
HET    ARP             25
HETNAM     ARP 9-HYDROXYPROPYLADENINE, R-ISOMER
FORMUL      ARP    C8 H11 N5 O1

RESIDUE   ARQ     75
CONECT      C1     4 C2   C3   C4   O4
CONECT      C2     4 C1  H21A  H22  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      C4     4 C1   H41  H42  H43
CONECT      O4     2 C1   C30
CONECT      C30    3 O4   O3   N1
CONECT      O3     1 C30
CONECT      N1     3 C30  C5   HN1
CONECT      C5     4 N1   C6   C13  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C10  C11  H12
CONECT      C13    4 C5   O1   C14  H13
CONECT      O1     2 C13  HO1
CONECT      C14    4 C13  N2  H141 H142
CONECT      N2     4 C14  C22  C15  N3
CONECT      C22    4 N2  H221 H222 H223
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C21  H19
CONECT      C20    3 C16  C21  H20
CONECT      C21    3 C19  C20  H21
CONECT      N3     3 N2   C23  HN3
CONECT      C23    3 N3   O2   C27
CONECT      O2     1 C23
CONECT      C27    3 C23  C26  C28
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C29  H24
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HO1    1 O1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HN3    1 N3
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    ARQ             75
HETNAM     ARQ BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL
HETNAM   2 ARQ -OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM
FORMUL      ARQ    C30 H38 N3 O4 1+

RESIDUE   ARR     45
CONECT      S      2 C1   C4
CONECT      C1     3 S    C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   N3   N1
CONECT      N3     2 C5   HN3
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   C10  C7
CONECT      C10    3 C6   C11  H10
CONECT      C11    3 C10  C9   H11
CONECT      C9     3 C11  C8   C12
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    4 C12  N2  H131 H132
CONECT      N2     3 C13  C14  HN2
CONECT      C14    4 N2   C15 H141 H142
CONECT      C15    3 C14  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  CL
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      CL     1 C19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN2    1 N2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
END   
HET    ARR             45
HETSYN     ARR N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-TH
HETSYN   2 ARR IOPHECARBOXAMIDINE
HETNAM     ARR N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2
HETNAM   2 ARR -CARBOXIMIDAMIDE
FORMUL      ARR    C20 H20 Cl1 N3 S1

RESIDUE   ARS      1
END   
HET    ARS              1
HETNAM     ARS ARSENIC
FORMUL      ARS    As1

RESIDUE   ART      5
CONECT      AS     4 O1   O2   O3   O4
CONECT      O1     1 AS
CONECT      O2     1 AS
CONECT      O3     1 AS
CONECT      O4     1 AS
END   
HET    ART              5
HETNAM     ART ARSENATE
FORMUL      ART    As1 O4 3-

RESIDUE   ARV     34
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ   C1   HH2
CONECT      OXT    2 C    HXT
CONECT      C1     4 NH2  C2  HC11 HC12
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2  HC31 HC32
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT      HH2    1 NH2
CONECT      HXT    1 OXT
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
END   
HET    ARV             34
HETNAM     ARV 5-N-ALLYL-ARGININE
FORMUL      ARV    C9 H19 N4 O2 1+

RESIDUE   ARW     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   HA
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5  H5C1 H5C2
CONECT      O1     2 C1   CM
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      CM     4 O1  HMC1 HMC2 HMC3
CONECT      H1     1 C1
CONECT      HA     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H2     1 O2
CONECT      HB     1 O3
CONECT      HC     1 O4
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
END   
HET    ARW             23
HETNAM     ARW METHYL BETA-D-ARABINOPYRANOSIDE
FORMUL      ARW    C6 H12 O5

RESIDUE   ARY    119
CONECT      C50    4 C51  C48 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C54  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58  C59  H57
CONECT      C58    4 C57 H581 H582 H583
CONECT      C59    4 C57 H591 H592 H593
CONECT      C48    4 C50  C46 H481 H482
CONECT      C46    3 C48  O47  N1
CONECT      O47    1 C46
CONECT      N1     3 C46  C49  C2
CONECT      C49    4 N1  H491 H492 H493
CONECT      C2     4 N1   C3   C5   H2
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   HO4
CONECT      C5     3 C2   O6   N7
CONECT      O6     1 C5
CONECT      N7     3 C5   C8   HN7
CONECT      C8     4 N7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C8   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  C18
CONECT      C17    4 N16 H171 H172 H173
CONECT      C18    4 N16  C26  C19  H18
CONECT      C26    3 C18  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C31  H29
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    3 C29  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H33
CONECT      C34    4 N33  C43  C35  H34
CONECT      C43    3 C34  O45  O44
CONECT      O45    2 C43  H45
CONECT      O44    1 C43
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    3 C35  C38  C37
CONECT      C38    3 C36  C40  H38
CONECT      C37    3 C36  C39  H37
CONECT      C39    3 C37  C41  H39
CONECT      C41    3 C39  O42  C40
CONECT      O42    2 C41  H42
CONECT      C40    3 C38  C41  C22
CONECT      C22    3 C40  C20  C24
CONECT      C20    3 C22  C19  H20
CONECT      C19    3 C18  C20  C21
CONECT      C21    3 C19  C23  H21
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C22  C23  O25
CONECT      O25    2 C24  H25
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H57    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO4    1 O4
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H18    1 C18
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H33    1 N33
CONECT      H34    1 C34
xxCONECT      H45    1 O45
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H42    1 O42
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 O25
END   
HET    ARY            119
HETSYN     ARY N-METHYL-N-(10-METHYLUNDECANOYL)-D-SERYL-L-ALANYL-N~1~-
HETSYN   2 ARY [(7S,10S,13S)-13-CARBOXY-3,18-DIHYDROXY-10-METHYL-8,11-
HETSYN   3 ARY DIOXO-9,12-DIAZATRICYCLO[13.3.1.1~2,6~]ICOSA-1(19),2(20
HETSYN   4 ARY ),3,5,15,17-HEXAEN-7-YL]-N~1~-METHYLGLYCINAMIDE
HETNAM     ARY ARYLOMYCIN A2
FORMUL      ARY    C42 H60 N6 O11

RESIDUE    AS     36
CONECT      P      4 OP1  S2P  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      S2P    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AS              36
HETNAM     AS  2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE
FORMUL      AS     C10 H14 N5 O5 P1 S1

RESIDUE   AS0     68
CONECT      C1     4 O2   H11 H12A  H13
CONECT      C3     4 C4   O2  H31A  H32
CONECT      C4     4 C3   C5   C21  O32
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      O2     2 C1   C3
CONECT      C7     4 C6   C8   C21  H7
CONECT      C8     4 C7   C9   C18  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C11  C16  C18
CONECT      C18    3 C8   C17  C19
CONECT      C19    4 C18  C20  C23  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C4   C7   C20  C22
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    3 C19  C24  C31
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  N28  H27
CONECT      N28    2 C27  O29
CONECT      O29    2 N28 HO29
CONECT      C30    3 C26  C31  H30
CONECT      C31    3 C23  C30  H31
CONECT      O32    2 C4   C33
CONECT      C33    4 O32 H331 H332 H333
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     HO29    1 O29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    AS0             68
HETNAM     AS0 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOE
HETNAM   2 AS0 STRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME
FORMUL      AS0    C28 H35 N1 O4

RESIDUE   AS1     38
CONECT      O51    1 C5
CONECT      O52    2 C5   HO
CONECT      C5     3 O51  O52  C4
CONECT      C4     4 C5   N4   C3   H4
CONECT      N4     3 C4  HN41 HN42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N2   H11  H12
CONECT      N2     3 C1   C    HN2
CONECT      C      3 N2   N3   N1
CONECT      N3     2 C    HN3
CONECT      N1     3 C    CA   HN1
CONECT      CA     4 N1   CG   CB   HA
CONECT      CG     3 CA   OG2  OG1
CONECT      OG2    1 CG
CONECT      OG1    2 CG   HO1
CONECT      CB     4 CA   CD   HB1  HB2
CONECT      CD     3 CB   OD1  OD2
CONECT      OD1    1 CD
CONECT      OD2    2 CD   HO2
CONECT      HO     1 O52
CONECT      H4     1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      HA     1 CA
CONECT      HO1    1 OG1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HO2    1 OD2
END   
HET    AS1             38
HETNAM     AS1 ARGININOSUCCINATE
FORMUL      AS1    C10 H18 N4 O6

RESIDUE   AS2     15
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      4 CA   HN1  HN2  HN3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD2  HG
CONECT      OD2    1 CG
CONECT      HG     1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    AS2             15
HETSYN     AS2 ASPARTATE SEMIALDEHYDE
HETNAM     AS2 2-AMMONIO-4-OXOBUTANOATE
FORMUL      AS2    C4 H7 N1 O3

RESIDUE   AS4     54
CONECT      C1     4 C20  C    C2   H1
CONECT      C5     4 C    C4   H51  H52
CONECT      C6     3 C    O1   H6
CONECT      C7     4 C8   C15  C3   C12
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O2   C11
CONECT      C15    4 C7  H151 H152 H153
CONECT      C16    4 C17  C20 H161 H162
CONECT      C17    4 C16  C18  C    H17
CONECT      C18    3 C17  C19  O3
CONECT      C19    4 C18  O4  H191 H192
CONECT      C20    4 C1   C16 H201 H202
CONECT      C      4 C1   C5   C6   C17
CONECT      C2     4 C1   C3   C14  H2
CONECT      C3     4 C7   C2   C4   H3
CONECT      C4     4 C5   C3   O    H4
CONECT      O      2 C4   HO
CONECT      O1     1 C6
CONECT      O2     1 C10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C7   C11 H121 H122
CONECT      C13    4 C8   C14 H131 H132
CONECT      C14    4 C2   C13 H141 H142
CONECT      O3     1 C18
CONECT      O4     2 C19  HO4
CONECT      H1     1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO     1 O
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HO4    1 O4
END   
HET    AS4             54
HETSYN     AS4 (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL
HETNAM     AS4 ALDOSTERONE
FORMUL      AS4    C21 H28 O5

RESIDUE   ASA     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
END   
HET    ASA             15
HETNAM     ASA ASPARTIC ALDEHYDE
FORMUL      ASA    C4 H7 N1 O3

RESIDUE   ASB     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG   C2
CONECT      OD2    1 CG
CONECT      C2     4 OD1  C1  HC21 HC22
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    ASB             22
HETNAM     ASB ASPARTIC ACID-4-CARBOXYMETHYL ESTER
FORMUL      ASB    C6 H9 N1 O6

RESIDUE   ASC     20
CONECT      C1     3 C2   O1   O4
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C1   C4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    ASC             20
HETNAM     ASC ASCORBIC ACID
FORMUL      ASC    C6 H8 O6

RESIDUE   ASD     47
CONECT      C1     4 C10  C2   H11  H12
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O2
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C14  C7   C9   H8
CONECT      C9     4 C10  C11  C8   H9
CONECT      O1     1 C3
CONECT      O2     1 C17
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    ASD             47
HETNAM     ASD 4-ANDROSTENE-3-17-DIONE
FORMUL      ASD    C19 H26 O2

RESIDUE   ASE     30
CONECT      C1     3 C2   C4   O10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   C7
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C3   C5   N9
CONECT      C7     3 C3   C8   C11
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C6   C8   HN9
CONECT      O10    2 C1   HO0
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  HN3
CONECT      C14    3 N13  C15  O16
CONECT      C15    4 C14 H151 H152 H153
CONECT      O16    1 C14
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      HO0    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN3    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    ASE             30
HETNAM     ASE N-ACETYL SEROTONIN
FORMUL      ASE    C12 H14 N2 O2

RESIDUE   ASG     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6A  H6B
CONECT      C7     3 C8   N    O7
CONECT      C8     4 C7   H8A  H8B  H8C
CONECT      O1     2 C1   HO1
CONECT      N      3 C2   C7   HN
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      OSA    2 S    HOA
CONECT      OSB    1 S
CONECT      OSC    1 S
CONECT      S      4 O4   OSA  OSB  OSC
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H8C    1 C8
CONECT      HO1    1 O1
CONECT      HN     1 N
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      HOA    1 OSA
END   
HET    ASG             34
HETNAM     ASG 2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE
FORMUL      ASG    C8 H15 N1 O9 S1

RESIDUE   ASI     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C1   C2   HA
CONECT      C1     3 CA   O1   O2
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      C2     4 CA   C    H21  H22
CONECT      C      3 C2   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HXT    1 OXT
END   
HET    ASI             15
HETNAM     ASI L-ISO-ASPARTATE
FORMUL      ASI    C4 H6 N1 O4 1-

RESIDUE   ASK     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    ASK             18
HETSYN     ASK ASPARTYLMETHANE
HETNAM     ASK DEHYDROXYMETHYLASPARTIC ACID
FORMUL      ASK    C5 H9 N1 O3

RESIDUE   ASL     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG   C2
CONECT      OD2    1 CG
CONECT      C3     4 C2  HC31 HC32 HC33
CONECT      C2     4 OD1  C3   C1   HC2
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
CONECT      HC2    1 C2
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    ASL             25
HETNAM     ASL ASPARTIC ACID-4-CARBOXYETHYL ESTER
FORMUL      ASL    C7 H11 N1 O6

RESIDUE   ASM     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   CE1  CE2
CONECT      CE1    3 ND2  CH1  HE1
CONECT      CH1    3 CE1  CH2  HH1
CONECT      CE2    3 ND2  CH2  HE2
CONECT      CH2    3 CH1  CE2  HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE1
CONECT      HH1    1 CH1
CONECT      HE2    1 CE2
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    ASM             23
HETNAM     ASM 2-AMINO-4-OXO-4(1H-PYRROL-1-YL)BUTANOIC ACID
FORMUL      ASM    C8 H10 N2 O3

RESIDUE   ASN     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      HXT    1 OXT
END   
HET    ASN             17
HETNAM     ASN ASPARAGINE
FORMUL      ASN    C4 H8 N2 O3

RESIDUE   ASO     23
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    ASO             23
HETNAM     ASO 1,5-ANHYDROSORBITOL
FORMUL      ASO    C6 H12 O5

RESIDUE   ASP     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    ASP             16
HETNAM     ASP ASPARTIC ACID
FORMUL      ASP    C4 H7 N1 O4

RESIDUE   ASQ     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   P
CONECT      OXT    2 C    HXT
CONECT      P      4 OD2  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    ASQ             21
HETNAM     ASQ PHOSPHOASPARTATE
FORMUL      ASQ    C4 H8 N1 O7 P1

RESIDUE   ASR     19
CONECT      AS     4 O1   O2   O3   C1
CONECT      O1     1 AS
CONECT      O2     2 AS   HO2
CONECT      O3     2 AS   HO3
CONECT      C1     3 AS   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   H71  H72
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 N7
CONECT      H72    1 N7
END   
HET    ASR             19
HETNAM     ASR 4-AMINOPHENYLARSONIC ACID
FORMUL      ASR    C6 H8 As1 N1 O3

RESIDUE   AST      4
CONECT      AS     3 O1   O2   O3
CONECT      O1     1 AS
CONECT      O2     1 AS
CONECT      O3     1 AS
END   
HET    AST              4
HETNAM     AST ARSENITE
FORMUL      AST    As1 O3 3-

RESIDUE   ASU     24
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      S4'    2 C4'  C1'
CONECT      O1'    2 C1' HO'1
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 S4'  C5'  C3'  H4'
CONECT      C1'    4 S4'  O1'  C2'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO'3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO'1    1 O1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
END   
HET    ASU             24
HETNAM     ASU 4'-THIO-2'4'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
FORMUL      ASU    C5 H11 O6 P1 S1

RESIDUE   ASV     44
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  H17
CONECT      O18    1 C13
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    3 C30  C33 H321
CONECT      C33    3 C32 H331 H332
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 S17
CONECT      H20    1 O20
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
xxCONECT      H43    1 O43
END   
HET    ASV             44
HETNAM     ASV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE
FORMUL      ASV    C13 H21 N3 O6 S1

RESIDUE   ASX     13
CONECT      N      1 CA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   XD1  XD2  HG
CONECT      XD1    1 CG
CONECT      XD2    1 CG
CONECT      HA     1 CA
CONECT      H      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
END   
HET    ASX             13
HETNAM     ASX ASP/ASN AMBIGUOUS
FORMUL      ASX    C4 H5 N1 O1 X2

RESIDUE   AT1     40
CONECT      N      3 C1   H2   H3
CONECT      C      4 C1   C6   H5   H6
CONECT      O      2 C2   H1
CONECT      C1     4 N    C    C2   H4
CONECT      C2     3 O    C1   O1
CONECT      O1     1 C2
CONECT      O2     2 N1   C7
CONECT      O3     2 C4   C5
CONECT      N1     2 O2   C5
CONECT      C3     4 C7   C9   C10  C11
CONECT      C4     4 O3   P    H7   H8
CONECT      C5     3 O3   N1   C6
CONECT      C6     3 C    C5   C7
CONECT      C7     3 O2   C3   C6
CONECT      C9     4 C3   H11  H12  H13
CONECT      C10    4 C3   H14  H15  H16
CONECT      C11    4 C3   H17  H18  H19
CONECT      P      4 C4   O4   O5   O6
CONECT      O4     1 P
CONECT      O5     2 P    H9
CONECT      O6     2 P    H10
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H1     1 O
CONECT      H4     1 C1
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H9     1 O5
xxCONECT      H10    1 O6
END   
HET    AT1             40
HETNAM     AT1 (S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOX
HETNAM   2 AT1 AZOLYL)PROPIONIC ACID
FORMUL      AT1    C11 H19 N2 O7 P1

RESIDUE   AT3     26
CONECT      N1     4 C2   C8   C9   C10
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   S24 H3C1 H3C2
CONECT      C5     3 O7   C6   S24
CONECT      O7     1 C5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C8     4 N1  H8C1 H8C2 H8C3
CONECT      C9     4 N1  H9C1 H9C2 H9C3
CONECT      C10    4 N1  H103 H101 H102
CONECT      S24    2 C3   C5
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H103    1 C10
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    AT3             26
HETSYN     AT3 2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-TRIMETHYLETHANAMINI
HETSYN   2 AT3 UM
HETNAM     AT3 ACETYLTHIOCHOLINE
FORMUL      AT3    C7 H16 N1 O1 S1 1+

RESIDUE   AT5     44
CONECT      O5     1 C7
CONECT      C7     3 O5   C8   C6
CONECT      C8     4 C7   C11  C10  H8
CONECT      C11    4 C8   C12 H111 H112
CONECT      C12    4 C11  C17  C13  H12
CONECT      C17    4 C12 H171 H172 H173
CONECT      C13    4 C12 CL12  C14  H13
CONECT     CL12    1 C13
CONECT      C14    4 C13 CL16 H141 H142
CONECT     CL16    1 C14
CONECT      C10    4 C8  H101 H102 H103
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   N4   O4
CONECT      N4     3 C5   C3   HN4
CONECT      C3     3 N4   C2   O3
CONECT      C2     3 C3   C1   O2
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   CM2
CONECT      CM2    4 O2  HM21 HM22 HM23
CONECT      O3     2 C3   CM3
CONECT      CM3    4 O3  HM31 HM32 HM33
CONECT      O4     1 C5
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN4    1 N4
CONECT      HO1    1 O1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    AT5             44
HETSYN     AT5 ATPENIN A5; AA5
HETNAM     AT5 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-H
HETNAM   2 AT5 YDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE
FORMUL      AT5    C15 H21 Cl2 N1 O5

RESIDUE   ATA     63
CONECT      N'     3 CA' HN'1 HN'2
CONECT      CA'    4 N'   CB'  CC'  HA'
CONECT      CB'    4 CA'  CG' HB'1 HB'2
CONECT      CG'    4 CB'  C'  HG'1 HG'2
CONECT      CC'    3 CA'  O1'  O2'
CONECT      O1'    1 CC'
CONECT      O2'    2 CC' HO'2
CONECT      C'     3 CG'  O'   N
CONECT      O'     1 C'
CONECT      N5     2 C6   C4
CONECT      C6     3 N5   N1   N11
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   SG
CONECT      N3     2 C2   C4
CONECT      C4     3 N5   N3   N7
CONECT      N      3 C'   CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    ND
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 C2   CB
CONECT      N7     3 C4   C8   H7
CONECT      N11    3 C6   C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C8     4 N7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      ND     3 C    CAD  HN'
CONECT      CAD    4 ND   CD  HA'1 HA'2
CONECT      CD     3 CAD  OD   OT'
CONECT      OD     1 CD
CONECT      OT'    2 CD   HO'
CONECT     HN'1    1 N'
CONECT     HN'2    1 N'
CONECT      HA'    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
xxCONECT     HO'2    1 O2'
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H7     1 N7
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN'    1 ND
CONECT     HA'1    1 CAD
CONECT     HA'2    1 CAD
CONECT      HO'    1 OT'
END   
HET    ATA             63
HETNAM     ATA ATRAZINE GLUTATHIONE CONJUGATE
FORMUL      ATA    C18 H30 N8 O6 S1

RESIDUE   ATC     67
CONECT      C1     3 O1   C2   C1C
CONECT      O1     1 C1
CONECT      C2     3 C1   C21  C3
CONECT      C21    3 C2   O21  N21
CONECT      O21    1 C21
CONECT      N21    3 C21 HN21 HN22
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C41  H4
CONECT      N4     3 C4   C42  C43
CONECT      C42    4 N4  H421 H422 H423
CONECT      C43    4 N4  H431 H432 H433
CONECT      C41    4 C4   C5   C1C  H41
CONECT      C5     4 C41  C51 H51A  H52
CONECT      C51    4 C5   C6   C1B  H51
CONECT      C6     4 C51  C61  H61  H62
CONECT      C61    3 C6   C7   C1A
CONECT      C7     3 C61  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N9
CONECT      C10    3 C9   O10  C1A
CONECT      O10    2 C10  H10
CONECT      C1A    3 C61  C10  C11
CONECT      C11    3 C1A  O11  C1B
CONECT      O11    1 C11
CONECT      C1B    3 C51  C11  C12
CONECT      C12    3 C1B  O12  C1C
CONECT      O12    2 C12  HO2
CONECT      C1C    4 C1   C41  C12  O1C
CONECT      O1C    2 C1C HOC1
CONECT      N9     3 C9   C91  HN9
CONECT      C91    3 N9   O91  C92
CONECT      O91    1 C91
CONECT      C92    4 C91  N92 H921 H922
CONECT      N92    3 C92  C93  C94
CONECT      C93    4 N92 H931 H932 H933
CONECT      C94    4 N92 H941 H942 H943
CONECT     HN21    1 N21
CONECT     HN22    1 N21
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H41    1 C41
CONECT     H51A    1 C5
CONECT      H52    1 C5
CONECT      H51    1 C51
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 O10
CONECT      HO2    1 O12
CONECT     HOC1    1 O1C
CONECT      HN9    1 N9
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H943    1 C94
END   
HET    ATC             67
HETNAM     ATC 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYC
HETNAM   2 ATC LINE
FORMUL      ATC    C25 H30 N4 O8

RESIDUE   ATD     36
CONECT      P      4 OP1  OP2  OP3  O3'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 C5' HO'5
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO'5    1 O5'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    ATD             36
HETNAM     ATD THYMIDINE-3'-PHOSPHATE
FORMUL      ATD    C10 H15 N2 O8 P1

RESIDUE   ATE     50
CONECT      O1     2 C3   HO1
CONECT      C3     4 O1   C2   C4   H3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   C10  H11  H12
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C10    4 C1   C5   C19  C9
CONECT      C19    4 C10 H191 H192 H193
CONECT      C9     4 C10  C11  C8   H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C8     4 C9   C7   C14  H8
CONECT      C7     4 C6   C8   H71  H72
CONECT      C14    4 C8   C15  C13  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C13    4 C14  C12  C18  C17
CONECT      C12    4 C11  C13 H121 H122
CONECT      C18    4 C13 H181 H182 H183
CONECT      C17    3 C13  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
END   
HET    ATE             50
HETNAM     ATE 16,17-ANDROSTENE-3-OL
FORMUL      ATE    C19 H30 O1

RESIDUE   ATF     49
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  C3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C3B    4 PG   PB   F1B  F2B
CONECT      F1B    1 C3B
CONECT      F2B    1 C3B
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ATF             49
HETNAM     ATF PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER
FORMUL      ATF    C11 H16 F2 N5 O12 P3

RESIDUE   ATG     47
CONECT      PG     4 O1G  O2G  S3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      S3G    2 PG  HSG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
CONECT     HSG3    1 S3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ATG             47
HETNAM     ATG PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
FORMUL      ATG    C10 H16 N5 O12 P3 S1

RESIDUE   ATH     16
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     4 C3   C5   OH   H4
CONECT      C5     3 C4   O3   O4
CONECT      C6     3 C3   O5   O6
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      O3     1 C5
CONECT      O4     1 C5
CONECT      O5     1 C6
CONECT      O6     1 C6
CONECT      OH     2 C4   HH
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HH     1 OH
END   
HET    ATH             16
HETNAM     ATH 4-HYDROXY-ACONITATE ION
FORMUL      ATH    C6 H3 O7 3-

RESIDUE   ATI     71
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   C5   H2
CONECT      C3     4 C2   O4   C9   H3
CONECT      O4     2 C3   HO4
CONECT      C5     4 C2   C6   H51  H52
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     3 C3   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C13  C15  H12
CONECT      C13    3 C12  O14  N18
CONECT      O14    1 C13
CONECT      C15    4 C12  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      N18    3 C13  C19  H18
CONECT      C19    4 N18  C20  C22  H19
CONECT      C20    3 C19  O21  N25
CONECT      O21    1 C20
CONECT      C22    4 C19  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      N25    3 C20  C26  H25
CONECT      C26    4 N25  C27  C29  H26
CONECT      C27    3 C26  O28  O33
CONECT      O28    1 C27
CONECT      C29    4 C26  C30 H291 H292
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H31
CONECT      O32    1 C30
CONECT      O33    2 C27  H33
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
xxCONECT      H31    1 O31
xxCONECT      H33    1 O33
END   
HET    ATI             71
HETSYN     ATI AMASTATIN
HETNAM     ATI N-(3-AMINO-2-HYDROXY-5-METHYLHEXANOYL)VALYLVALYLASPARTI
HETNAM   2 ATI C ACID
FORMUL      ATI    C21 H38 N4 O8

RESIDUE   ATJ     13
CONECT      P      4 OA1  O1   O2B  HP1
CONECT      OA1    2 P   H1A1
CONECT      O1     1 P
CONECT      O2B    2 P    C2B
CONECT      C2B    4 O2B  C1B H2B1 H2B2
CONECT      C1B    4 C2B H1B1 H1B2 H1B3
xxCONECT     H1A1    1 OA1
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT      HP1    1 P
END   
HET    ATJ             13
HETNAM     ATJ ETHYL HYDROGEN PHOSPHONATE
FORMUL      ATJ    C2 H7 O3 P1

RESIDUE   ATL     38
CONECT      OP1    1 P
CONECT      P      4 OP1  OP2  O5'  OXT
CONECT      OP2    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  C6'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  C6'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      C6'    4 C4'  O2' H9'1 H9'2
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      OXT    2 P    HXT
xxCONECT     HO2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     H9'1    1 C6'
CONECT     H9'2    1 C6'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
xxCONECT      HXT    1 OXT
END   
HET    ATL             38
HETNAM     ATL [(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYC
HETNAM   2 ATL LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      ATL    C11 H15 N2 O9 P1

RESIDUE   ATM     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    2 C3'  N4'
CONECT      N4'    2 N3'  N5'
CONECT      N5'    1 N4'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT      H6     1 C6
END   
HET    ATM             37
HETNAM     ATM 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE
FORMUL      ATM    C10 H14 N5 O7 P1

RESIDUE   ATN     66
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C    CA   HC1
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 C1   O    N1
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 C1   CB   N    HA
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C2   CB1  HA1
CONECT      C2     3 CA1  O2   N2
CONECT      O2     1 C2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD  HG11 HG12
CONECT      CD     4 N1   CG1 HD1A HD2A
CONECT      N2     3 C2   CA2  CD3
CONECT      CA2    4 N2   C3   CB2  HA2
CONECT      C3     3 CA2  O3   N3
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3 HG21 HG22
CONECT      CD3    4 N2   CG2 HD31 HD32
CONECT      N3     3 C3   CA3  HN3
CONECT      CA3    4 N3   C4   CB3  HA3
CONECT      C4     3 CA3  O4   N4
CONECT      O4     1 C4
CONECT      CB3    4 CA3 HB31 HB32 HB33
CONECT      N4     3 C4  HN41 HN42
CONECT      HO1    1 O1
CONECT      HC1    1 C1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HD1A    1 CD
CONECT     HD2A    1 CD
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HB33    1 CB3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    ATN             66
HETSYN     ATN APSTATIN
HETNAM     ATN N-[(2S,3R)-3-AMINO-2-HYDROXY-4-PHENYL-BUTANOYL]-L-PROLY
HETNAM   2 ATN L-L-PROLYL-L-ALANINAMIDE
FORMUL      ATN    C23 H33 N5 O5

RESIDUE   ATO     10
CONECT      C1     4 C2   H13  H12  H11
CONECT      C2     3 C1   C3   O4
CONECT      C3     4 C2   CL   H32  H31
CONECT      O4     1 C2
CONECT      CL     1 C3
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H32    1 C3
CONECT      H31    1 C3
END   
HET    ATO             10
HETNAM     ATO CHLOROACETONE
FORMUL      ATO    C3 H5 Cl1 O1

RESIDUE   ATP     47
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ATP             47
HETNAM     ATP ADENOSINE-5'-TRIPHOSPHATE
FORMUL      ATP    C10 H16 N5 O13 P3

RESIDUE   ATQ     12
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   S3   N2
CONECT      S3     2 C2   C4
CONECT      C4     4 S3   C5   H41  H42
CONECT      C5     4 N1   C4   H51  H52
CONECT      N2     3 C2  HN21 HN22
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    ATQ             12
HETNAM     ATQ 2-AMINOTHIAZOLINE
FORMUL      ATQ    C3 H6 N2 S1

RESIDUE   ATR     47
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  P2'
CONECT      P2'    4 O2'  O1P  O2P  O3P
CONECT      O1P    1 P2'
CONECT      O2P    2 P2' HOP2
CONECT      O3P    2 P2' HOP3
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ATR             47
HETNAM     ATR 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE
FORMUL      ATR    C10 H16 N5 O13 P3

RESIDUE   ATS     49
CONECT      AS1    4 OG2  OG3  OG1  C3B
CONECT      OG2    2 AS1  HO2
CONECT      OG3    2 AS1  HO3
CONECT      OG1    1 AS1
CONECT      PA     4 O5'  O11  O13  O12
CONECT      O5'    2 PA   C5'
CONECT      O11    2 PA   HOB
CONECT      O13    2 PA   PB
CONECT      O12    1 PA
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      PB     4 O13  OB2  C3B  OB1
CONECT      OB2    1 PB
CONECT      C3B    4 AS1  PB  H3B1 H3B2
CONECT      OB1    2 PB   HB1
CONECT      HO2    1 OG2
CONECT      HO3    1 OG3
xxCONECT      HOB    1 O11
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT      HB1    1 OB1
END   
HET    ATS             49
HETNAM     ATS GAMMA-ARSONO-BETA, GAMMA-METHYLENEADENOSINE-5'-DIPHOSPH
HETNAM   2 ATS ATE
FORMUL      ATS    C11 H18 As1 N5 O12 P2

RESIDUE   ATT     37
CONECT      C1     4 C2   N1   C4   H1
CONECT      C2     3 C1   O1   N2
CONECT      C3     4 N2   H31  H32  H33
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C5   H10
CONECT      C11    3 N4   S1   N
CONECT      C12    3 N3   S1   S2
CONECT      N3     2 C12  N4
CONECT      N4     2 C11  N3
CONECT      S1     2 C11  C12
CONECT      S2     2 C12  HS2
CONECT      N      3 C11  C    HN
CONECT      C      3 N    O    N1
CONECT      O      1 C
CONECT      N1     3 C1   C    HN1
CONECT      O1     1 C2
CONECT      N2     3 C2   C3   HN2
CONECT      C4     4 C1   C5   H41  H42
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C7   C5   H6
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HS2    1 S2
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
END   
HET    ATT             37
HETNAM     ATT 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METH
HETNAM   2 ATT YL-3-PHENYL-PROPIONAMIDE
FORMUL      ATT    C13 H15 N5 O2 S2

RESIDUE   ATU     33
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C3   O4
CONECT      C3     4 C2   C12 HC31 HC32
CONECT      O4     1 C2
CONECT      C5     3 C6   C10  C13
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C13  C15  H11
CONECT      C12    3 C3   C13  C14
CONECT      C13    3 C5   N11  C12
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 N11  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N20
CONECT      C19    3 C14  C18  H19
CONECT      N20    3 C18  O21  O22
CONECT      O21    1 N20
CONECT      O22    1 N20
CONECT      HN1    1 N1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    ATU             33
HETSYN     ATU ALSTERPAULLONE
HETNAM     ATU 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6
HETNAM   2 ATU -ONE
FORMUL      ATU    C16 H11 N3 O3

RESIDUE   ATX     29
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    C5
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C5     3 C    N4   O1
CONECT      N4     2 C5   N3
CONECT      N3     2 N4   C2
CONECT      C2     3 N3   O1   C6
CONECT      O1     2 C5   C2
CONECT      C6     4 C2   C7   C8   C9
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    ATX             29
HETSYN     ATX 2-ALANYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE
HETNAM     ATX (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPA
HETNAM   2 ATX N-1-ONE
FORMUL      ATX    C9 H15 N3 O2

RESIDUE   ATY     46
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HPA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HPB2
CONECT      O3B    2 PB  HPB3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  CR
CONECT      CR     3 O3'  OR   CHR
CONECT      OR     1 CR
CONECT      CHR    4 CR  HHR3 HHR2 HHR1
CONECT      C2'    4 C3'  C1' H2'2 H2'1
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M3 H5M2 H5M1
CONECT      C6     3 N1   C5   H6
xxCONECT     HPA2    1 O2A
xxCONECT     HPB2    1 O2B
xxCONECT     HPB3    1 O3B
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HHR3    1 CHR
CONECT     HHR2    1 CHR
CONECT     HHR1    1 CHR
CONECT     H2'2    1 C2'
CONECT     H2'1    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5M3    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M1    1 C5M
CONECT      H6     1 C6
END   
HET    ATY             46
HETNAM     ATY 3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE
FORMUL      ATY    C12 H18 N2 O12 P2

RESIDUE   ATZ     28
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   CL2  N3
CONECT      CL2    1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N11
CONECT      N7     3 C4   C8   HN7
CONECT      C8     4 N7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      N11    3 C6   C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    ATZ             28
HETSYN     ATZ ATRAZINE
HETNAM     ATZ 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE
FORMUL      ATZ    C8 H14 Cl1 N5

RESIDUE    AU      1
END   
HET    AU               1
HETNAM     AU  GOLD ION
FORMUL      AU     Au1 1+

RESIDUE   AU3      1
END   
HET    AU3              1
HETNAM     AU3 GOLD 3+ ION
FORMUL      AU3    Au1 3+

RESIDUE   AU4     43
CONECT      C14    4 N15 H141 H142 H143
CONECT      N15    3 C14  C15  C12
CONECT      C15    4 N15 H151 H152 H153
CONECT      C12    3 N15  C7   C11
CONECT      C7     3 C12  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C13
CONECT      C13    4 C9   N8   C4   H13
CONECT      N8     3 C13 HN81 HN82
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   N16
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      N16    3 C1   C17  C16
CONECT      C17    4 N16 H171 H172 H173
CONECT      C16    4 N16 H161 H162 H163
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    AU4             43
HETNAM     AU4 4,4'-(AMINOMETHYLENE)BIS(N,N-DIMETHYLANILINE)
FORMUL      AU4    C17 H23 N3

RESIDUE   AUA    108
CONECT      S1     2 C2   C99
CONECT      C2     4 S1   C5   H21  H22
CONECT      C5     4 C2   C8   H51  H52
CONECT      C8     4 C5   N10  C37  H8
CONECT      N10    3 C8   C12  H10
CONECT      C12    3 N10  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  N16  C24  H14
CONECT      N16    3 C14  C18  H16
CONECT      C18    3 N16  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18 H201 H202 H203
CONECT      C24    4 C14  C27 H241 H242
CONECT      C27    4 C24  C29  C33  H27
CONECT      C29    4 C27 H291 H292 H293
CONECT      C33    4 C27 H331 H332 H333
CONECT      C37    3 C8   O38  N39
CONECT      O38    1 C37
CONECT      N39    3 C37  C41  H39
CONECT      C41    4 N39  C43  C92  H41
CONECT      C43    4 C41  O45  C47  H43
CONECT      O45    2 C43  H45
CONECT      C47    4 C43  C49  C55  H47
CONECT      C49    4 C47  C51  C59  H49
CONECT      C51    4 C49  C54 H511 H512
CONECT      C54    3 C51  C55  O58
CONECT      C55    4 C47  C54 H551 H552
CONECT      O58    1 C54
CONECT      C59    3 C49  O60  N61
CONECT      O60    1 C59
CONECT      N61    3 C59  C63  H61
CONECT      C63    4 N61  C65  C75  H63
CONECT      C65    4 C63  C67  C71  H65
CONECT      C67    4 C65 H671 H672 H673
CONECT      C71    4 C65 H711 H712 H713
CONECT      C75    3 C63  O76  N77
CONECT      O76    1 C75
CONECT      N77    3 C75  C79  H77
CONECT      C79    4 N77  C82 H791 H792
CONECT      C82    4 C79  C85 H821 H822
CONECT      C85    4 C82  C88 H851 H852
CONECT      C88    4 C85 H881 H882 H883
CONECT      C92    4 C41  C95 H921 H922
CONECT      C95    4 C92  C97  C98  H95
CONECT      C97    4 C95 H971 H972 H973
CONECT      C98    4 C95 H981 H982 H983
CONECT      C99    4 S1  H991 H992 H993
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H14    1 C14
CONECT      H16    1 N16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H39    1 N39
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H45    1 O45
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT      H61    1 N61
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT      H77    1 N77
CONECT     H791    1 C79
CONECT     H792    1 C79
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H851    1 C85
CONECT     H852    1 C85
CONECT     H881    1 C88
CONECT     H882    1 C88
CONECT     H883    1 C88
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT      H95    1 C95
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT     H991    1 C99
CONECT     H992    1 C99
CONECT     H993    1 C99
END   
HET    AUA            108
HETNAM     AUA (1R,2R)-2-{(1S,2S)-2-[(S)-2-((S)-2-ACETYLAMINO-4-METHYL
HETNAM   2 AUA -PENTANOYLAMINO)-4-METHYLSULFANYL-BUTYRYLAMINO]-1-HYDRO
HETNAM   3 AUA XY-4-METHYL-PENTYL}-4-OXO-CYCLOPENTANECARBOXYLIC ACID (
HETNAM   4 AUA (S)-1-BUTYLCARBAMOYL-2-METHYL-PROPYL)-AMIDE
FORMUL      AUA    C34 H61 N5 O7 S1

RESIDUE   AUC      5
CONECT      AU     2 C1   C2
CONECT      C1     2 AU   N1
CONECT      N1     1 C1
CONECT      C2     2 AU   N2
CONECT      N2     1 C2
END   
HET    AUC              5
HETNAM     AUC GOLD (I) CYANIDE ION
FORMUL      AUC    C2 Au1 N2

RESIDUE   AUP     48
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   C9
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   P    C36
CONECT      P      3 C7   C9   C27
CONECT      C9     3 C2   P    C19
CONECT      N14    2 C15  C19
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C9   N14  C18
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 P    C26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      N35    2 C36  C40
CONECT      C36    3 C7   N35  C37
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 N35  C39  H40
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    AUP             48
HETNAM     AUP 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHO
HETNAM   2 AUP SPHINDOL-1-YL)PYRIDINE
FORMUL      AUP    C24 H21 N2 P1

RESIDUE   AUR     65
CONECT      C1     4 C2  H11A H12A H13A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C20  O4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   C21  O3
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   O4   C9   H8
CONECT      C20    4 C4  H201 H202 H203
CONECT      C21    4 C6  H211 H212 H213
CONECT      C24    4 C25 H241 H242 H243
CONECT      C25    3 C24  O5   O25
CONECT      O3     2 C3   C6
CONECT      O4     2 C4   C8
CONECT      O5     2 C5   C25
CONECT      O7     2 C7   HO7
CONECT      O25    1 C25
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O15
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  C18  O17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  O15  O19
CONECT      C22    4 C16 H221 H222 H223
CONECT      C23    4 O17 H231 H232 H233
CONECT      O15    2 C15  C19
CONECT      O17    2 C17  C23
CONECT      O19    1 C19
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    AUR             65
HETNAM     AUR AUROVERTIN B
FORMUL      AUR    C25 H32 O8

RESIDUE   AV2     44
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  V
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  V
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      V      4 O3'  O2'  O1V  O2V
CONECT      O1V    1 V
CONECT      O2V    2 V    HV
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      HV     1 O2V
END   
HET    AV2             44
HETNAM     AV2 ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE
FORMUL      AV2    C10 H14 N5 O12 P2 V1

RESIDUE   AVC     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  V
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  V
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      V      4 O3'  O2'  O1V  O2V
CONECT      O1V    1 V
CONECT      O2V    2 V    HV
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      HV     1 O2V
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    AVC             39
HETNAM     AVC ADENOSINE-5'-MONOPHOSPHATE-2',3'-VANADATE
FORMUL      AVC    C10 H13 N5 O9 P1 V1

RESIDUE   AVG     25
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   N1   C3   HC2
CONECT      N1     3 C2  HN11 HN12
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   O3  HC41 HC42
CONECT      O3     2 C4   C5
CONECT      C5     4 O3   C6  HC51 HC52
CONECT      C6     4 C5   N2  HC61 HC62
CONECT      N2     3 C6  HN21 HN22
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AVG             25
HETNAM     AVG 2-AMINO-4-(2-AMINO-ETHOXY)-BUTYRIC ACID
FORMUL      AVG    C6 H14 N2 O3

RESIDUE   AVP     42
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  H2A1
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H'51 H'52
CONECT      C4'    4 C5'  O4' H'41 H'42
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9  H'11 H'12
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6  HN11
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7  HC81
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  H2B1
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG  H1G1
CONECT      O2G    2 PG  H2G1
CONECT      O3G    1 PG
xxCONECT     H2A1    1 O2A
CONECT     H'51    1 C5'
CONECT     H'52    1 C5'
CONECT     H'41    1 C4'
CONECT     H'42    1 C4'
CONECT     H'11    1 C1'
CONECT     H'12    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
CONECT     HC81    1 C8
xxCONECT     H2B1    1 O2B
xxCONECT     H1G1    1 O1G
xxCONECT     H2G1    1 O2G
END   
HET    AVP             42
HETNAM     AVP ACYCLOVIR TRIPHOSPHATE
FORMUL      AVP    C8 H14 N5 O12 P3

RESIDUE   AXD     58
CONECT      N1     3 C2   C17  HN1
CONECT      C2     4 N1   C3   C7   C26
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   C18
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C2   C6   H71  H72
CONECT      C8     4 N9   C12  C24  H8
CONECT      N9     3 C8   C10  C15
CONECT      C10    4 N9   C11  C13  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C8   C11 H121 H122
CONECT      C13    4 C10  N14 H131 H132
CONECT      N14    3 C13 H141 H142
CONECT      C15    3 N9   O16  C17
CONECT      O16    1 C15
CONECT      C17    4 N1   C15 H171 H172
CONECT      C18    3 N5   C19  N23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C27
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      C24    2 C8   C25
CONECT      C25    2 C24  H25
CONECT      C26    4 C2  H261 H262 H263
CONECT      C27    3 C20  O28  O29
CONECT      O28    2 C27 HO28
CONECT      O29    1 C27
CONECT      HN1    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
xxCONECT     HO28    1 O28
END   
HET    AXD             58
HETNAM     AXD 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1
HETNAM   2 AXD -YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTI
HETNAM   3 AXD NIC ACID
FORMUL      AXD    C21 H29 N5 O3

RESIDUE   AXF     76
CONECT      C2     4 C4   S1   C14  H2
CONECT      C4     4 C2   N6   C17  H4
CONECT      S1     2 C2   C38
CONECT      N6     3 C4   C8   HN6
CONECT      C8     4 N6   C11  H81  H82
CONECT      C11    4 C8   C14 H111 H112
CONECT      C14    4 C2   C11 H141 H142
CONECT      C17    3 C4   N18  O76
CONECT      N18    3 C17  C20  H18
CONECT      C20    4 N18  C22  C72  H20
CONECT      C22    3 C20  N23  O71
CONECT      N23    3 C22  C25  H23
CONECT      C25    4 N23  C27  C41  H25
CONECT      C27    4 C25  S30 H271 H272
CONECT      S30    2 C27  C31
CONECT      C31    4 S30  C34 H311 H312
CONECT      C34    3 C31  C36  H34
CONECT      C36    3 C34  C38  H36
CONECT      C38    4 S1   C36 H381 H382
CONECT      C41    4 C25  O43  C45  H41
CONECT      O43    2 C41  H43
CONECT      C45    4 C41  C48 H451 H452
CONECT      C48    4 C45  C50  C54  H48
CONECT      C50    4 C48 H501 H502 H503
CONECT      C54    3 C48  O55  N56
CONECT      O55    1 C54
CONECT      N56    3 C54  C58  H56
CONECT      C58    4 N56  C61 H581 H582
CONECT      C61    4 C58  C64 H611 H612
CONECT      C64    4 C61  C67 H641 H642
CONECT      C67    4 C64 H671 H672 H673
CONECT      O71    1 C22
CONECT      C72    4 C20 H721 H722 H723
CONECT      O76    1 C17
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H18    1 N18
CONECT      H20    1 C20
CONECT      H23    1 N23
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H41    1 C41
CONECT      H43    1 O43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H56    1 N56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H723    1 C72
END   
HET    AXF             76
HETNAM     AXF (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S
HETNAM   2 AXF ,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14
HETNAM   3 AXF ,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TR
HETNAM   4 AXF IAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE
FORMUL      AXF    C24 H42 N4 O4 S2

RESIDUE   AXL     46
CONECT      C1     3 O1   C2   HC1
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   N8   HC2
CONECT      C3     4 C2   S4   N7   HC3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C51  C52  C6
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C6     4 C5   C61  N7   HC6
CONECT      C61    3 C6   O62  O63
CONECT      O62    2 C61 H62O
CONECT      O63    1 C61
CONECT      N7     3 C3   C6   HN7
CONECT      N8     3 C2   C9   HN8
CONECT      C9     3 N8   O91  C10
CONECT      O91    1 C9
CONECT      C10    4 C9   N11  C12  H10
CONECT      N11    3 C10 H111 H112
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    2 C15 H18O
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      HC6    1 C6
xxCONECT     H62O    1 O62
CONECT      HN7    1 N7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H18O    1 O18
END   
HET    AXL             46
HETNAM     AXL 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-E
HETNAM   2 AXL THYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      AXL    C16 H21 N3 O5 S1

RESIDUE   AXP     41
CONECT      P1     4 C2   O1P  O2P  O3P
CONECT      C2     4 P1   C3   O6   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    AXP             41
HETNAM     AXP 4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BETA-D-GALACTO-OCTOPY
HETNAM   2 AXP RANOSYLPHOSPHONIC ACID (AN AXIAL PHOSPHONATE)
FORMUL      AXP    C10 H20 N1 O9 P1

RESIDUE   AXQ    100
CONECT      S1     2 C2   C28
CONECT      C2     4 S1   C5   H21  H22
CONECT      C5     4 C2   N7   C55  H5
CONECT      N7     3 C5   C9   HN7
CONECT      C9     3 N7   C10  O54
CONECT      C10    4 C9   N12  C50  H10
CONECT      N12    3 C10  C14  H12
CONECT      C14    3 N12  C15  O49
CONECT      C15    4 C14  C17  N31  H15
CONECT      C17    4 C15  S20 H171 H172
CONECT      S20    2 C17  C21
CONECT      C21    4 S20  C24 H211 H212
CONECT      C24    3 C21  C26  H24
CONECT      C26    3 C24  C28  H26
CONECT      C28    4 S1   C26 H281 H282
CONECT      N31    3 C15  C33  H31
CONECT      C33    3 N31  O34  O35
CONECT      O34    1 C33
CONECT      O35    2 C33  C36
CONECT      C36    4 O35  C37  C41  C45
CONECT      C37    4 C36 H371 H372 H373
CONECT      C41    4 C36 H411 H412 H413
CONECT      C45    4 C36 H451 H452 H453
CONECT      O49    1 C14
CONECT      C50    4 C10 H501 H502 H503
CONECT      O54    1 C9
CONECT      C55    4 C5   O57  C59  H55
CONECT      O57    2 C55  H57
CONECT      C59    4 C55  C62 H591 H592
CONECT      C62    4 C59  C64  C68  H62
CONECT      C64    4 C62 H641 H642 H643
CONECT      C68    3 C62  O69  N70
CONECT      O69    1 C68
CONECT      N70    3 C68  C72  H70
CONECT      C72    4 N70  C74  C84  H72
CONECT      C74    4 C72  C76  C80  H74
CONECT      C76    4 C74 H761 H762 H763
CONECT      C80    4 C74 H801 H802 H803
CONECT      C84    3 C72  O85  N86
CONECT      O85    1 C84
CONECT      N86    3 C84  C88  H86
CONECT      C88    4 N86  C91 H881 H882
CONECT      C91    4 C88  C94 H911 H912
CONECT      C94    4 C91  C97 H941 H942
CONECT      C97    4 C94 H971 H972 H973
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H31    1 N31
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H55    1 C55
CONECT      H57    1 O57
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT      H62    1 C62
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT      H70    1 N70
CONECT      H72    1 C72
CONECT      H74    1 C74
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H763    1 C76
CONECT     H801    1 C80
CONECT     H802    1 C80
CONECT     H803    1 C80
CONECT      H86    1 N86
CONECT     H881    1 C88
CONECT     H882    1 C88
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
END   
HET    AXQ            100
HETNAM     AXQ {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-M
HETNAM   2 AXQ ETHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-
HETNAM   3 AXQ DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-
HETNAM   4 AXQ CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      AXQ    C31 H55 N5 O7 S2

RESIDUE   AXT     96
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C35  H15
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O3     2 C3   HA
CONECT      O4     1 C4
CONECT      C21    4 C22  C26  C36  C37
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    3 C23  C25  O24
CONECT      C25    3 C24  C26  C38
CONECT      C26    3 C21  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C39
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C40
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C15  C34  H35
CONECT      C36    4 C21 H361 H362 H363
CONECT      C37    4 C21 H371 H372 H373
CONECT      C38    4 C25 H381 H382 H383
CONECT      C39    4 C29 H391 H392 H393
CONECT      C40    4 C33 H401 H402 H403
CONECT      O24    1 C24
CONECT      O23    2 C23  HB
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HA     1 O3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HB     1 O23
END   
HET    AXT             96
HETSYN     AXT 3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE
HETNAM     AXT ASTAXANTHIN
FORMUL      AXT    C40 H52 O4

RESIDUE   AY1     82
CONECT      C1     3 N1   O1   H1
CONECT      C2     3 C3   C7   N1
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      O5     2 C12  HO5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   O2
CONECT      C8     4 C6   N2   O3   H8
CONECT      C9     4 N2   C10  C17  H9
CONECT      O9     1 C24
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 O5   C13  O4   H12
CONECT      C13    4 C12  C14  C18  H13
CONECT      C14    4 C13  C15  O8   H14
CONECT      C4     3 C3   C5   H4
CONECT      N1     3 C1   C2   HN1
CONECT      N2     3 C8   C9   HN2
CONECT      O1     1 C1
CONECT      O2     2 C7   HO2
CONECT      O3     2 C8   HO3
CONECT      C10    4 C9   C11  O4   H10
CONECT      O4     2 C12  C10
CONECT      O6     2 C15  C17
CONECT      C15    4 C14  O6   C16  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C9   O6   O7   H17
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      O7     2 C17  HO7
CONECT      O8     2 C14  C24
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 O9   O8   C25
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO7    1 O7
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    AY1             82
HETNAM     AY1 ANTIMYCIN A1
FORMUL      AY1    C27 H44 N2 O9

RESIDUE   AYA     18
CONECT      N      3 CA   CT   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CT     3 N    OT   CM
CONECT      OT     1 CT
CONECT      CM     4 CT   HM1  HM2  HM3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    AYA             18
HETNAM     AYA N-ACETYLALANINE
FORMUL      AYA    C5 H9 N1 O3

RESIDUE   AYD     44
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C4   HN3
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
END   
HET    AYD             44
HETNAM     AYD 4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PEN
HETNAM   2 AYD T-3-ENYL DIPHOSPHATE
FORMUL      AYD    C11 H20 N4 O7 P2

RESIDUE   AYG     36
CONECT      CA1    4 CB1  C1   N1   HA1
CONECT      CA2    3 CB2  C2   N2
CONECT      CA3    4 C3   N3  HA31 HA32
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C1     3 CA1  N2   N3
CONECT      N1     3 CA1 HN11 HN12
CONECT      C2     3 CA2  O2   N3
CONECT      N2     2 CA2  C1
CONECT      O2     1 C2
CONECT      C3     3 CA3  O3   O1
CONECT      N3     3 CA3  C1   C2
CONECT      O3     1 C3
CONECT      O1     2 C3   HO1
CONECT      HA1    1 CA1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO1    1 O1
END   
HET    AYG             36
HETSYN     AYG PEPTIDE DERIVED CHROMOPHORE
HETNAM     AYG [(4E)-2-[(1S)-1-AMINOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-
HETNAM   2 AYG OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      AYG    C14 H15 N3 O4

RESIDUE   AYM     44
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  N03  C07
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  H04
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  H07
CONECT      C08    3 C05  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  C14
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    4 N12  C15 H141 H142
CONECT      C15    3 C14  C16  N19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  C24
CONECT      N19    3 C15  C18  C20
CONECT      C20    4 N19 H201 H202 H203
CONECT      C21    3 C17  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    AYM             44
HETNAM     AYM 3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-
HETNAM   2 AYM 2-YL)METHYL]ACRYLAMIDE
FORMUL      AYM    C19 H20 N4 O1

RESIDUE   AZ1     29
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O3   O4
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O3     1 C9
CONECT      O4     2 C9   HO4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO1    1 O1
CONECT      HO4    1 O4
END   
HET    AZ1             29
HETNAM     AZ1 AZELAIC ACID
FORMUL      AZ1    C9 H16 O4

RESIDUE   AZ2     52
CONECT      C1     3 C2   C19  C26
CONECT      C2     4 C1   C5   H21  H22
CONECT      C5     4 C2   O7   C15  H51
CONECT      O7     2 C5   C8
CONECT      C8     4 O7   C11  H81  H82
CONECT      C11    4 C8  H111 H112 H113
CONECT      C15    3 C5   O16  O18
CONECT      O16    2 C15 H161
CONECT      O18    1 C15
CONECT      C19    3 C1   C21 H191
CONECT      C21    3 C19  C23 H211
CONECT      C23    3 C21  C24  O28
CONECT      C24    3 C23  C26 H241
CONECT      C26    3 C1   C24 H261
CONECT      O28    2 C23  C29
CONECT      C29    4 O28  C32 H291 H292
CONECT      C32    4 C29  C35 H321 H322
CONECT      C35    3 C32  C36  C43
CONECT      C36    3 C35  C38 H361
CONECT      C38    3 C36  C40 H381
CONECT      C40    3 C38  C41  O45
CONECT      C41    3 C40  C43 H411
CONECT      C43    3 C35  C41 H431
CONECT      O45    2 C40  S46
CONECT      S46    4 O45  C47  O51  O52
CONECT      C47    4 S46 H471 H472 H473
CONECT      O51    1 S46
CONECT      O52    1 S46
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H51    1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
xxCONECT     H161    1 O16
CONECT     H191    1 C19
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H361    1 C36
CONECT     H381    1 C38
CONECT     H411    1 C41
CONECT     H431    1 C43
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    AZ2             52
HETSYN     AZ2 AZ 242
HETNAM     AZ2 (2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ET
HETNAM   2 AZ2 HOXY)PHENYL]PROPANOIC ACID
FORMUL      AZ2    C20 H24 O7 S1

RESIDUE   AZA     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   N8
CONECT      N8     2 N7   N9
CONECT      N9     3 C4   N8   HN9
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN9    1 N9
END   
HET    AZA             14
HETNAM     AZA 8-AZAXANTHINE
FORMUL      AZA    C4 H3 N5 O2

RESIDUE   AZC     34
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     3 N2   C9   O8
CONECT      C9     4 C8   H91  H92  H93
CONECT      O8     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AZC             34
HETNAM     AZC N-ACETYL-N'-BETA-D-GLUCOPYRANOSYL UREA
FORMUL      AZC    C9 H16 N2 O7

RESIDUE   AZD     42
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    2 C3'  N4'
CONECT      N4'    2 N3'  N5'
CONECT      N5'    1 N4'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT      H6     1 C6
END   
HET    AZD             42
HETNAM     AZD 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-DIPHOSPHATE
FORMUL      AZD    C10 H15 N5 O10 P2

RESIDUE   AZE     50
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    AZE             50
HETNAM     AZE ALL-TRANS AXEROPHTHENE
FORMUL      AZE    C20 H30

RESIDUE   AZF     22
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C3   C5   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   N   H2C1 H2C2
CONECT      N      3 C2   N2   H
CONECT      C5     4 C4   C6   N2   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      N2     3 N    C5   H2
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HB     1 O3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H      1 N
CONECT      H2     1 N2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
END   
HET    AZF             22
HETNAM     AZF AZAFAGOMINE
FORMUL      AZF    C5 H12 N2 O3

RESIDUE   AZG     15
CONECT      C4     3 N3   C5   N9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C6   HO6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   N8   HN7
CONECT      N8     2 N7   N9
CONECT      N9     2 C4   N8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO6    1 O6
CONECT      HN7    1 N7
END   
HET    AZG             15
HETSYN     AZG 8-AZAGUANINE
HETNAM     AZG 5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL
FORMUL      AZG    C4 H4 N6 O1

RESIDUE   AZI      3
CONECT      N1     1 N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
END   
HET    AZI              3
HETNAM     AZI AZIDE ION
FORMUL      AZI    N3 1-

RESIDUE   AZK     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     2 CE   NZ2
CONECT      NZ2    2 NZ   NZ3
CONECT      NZ3    1 NZ2
CONECT      C      4 CA   O    HC1  HC2
CONECT      O      2 C    HO
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HO     1 O
END   
HET    AZK             25
HETSYN     AZK EPSILON-AZIDO-LYSINE
HETNAM     AZK (S)-2-AMINO-6-AZIDOHEXANOIC ACID
FORMUL      AZK    C6 H14 N4 O1

RESIDUE   AZL     63
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   N7   HN6
CONECT      N7     3 N6   C8   HN7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   N8   C10  H9
CONECT      N8     3 C9   C12  C14
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 N8   C11 H121 H122
CONECT      C14    3 N8   O14  C15
CONECT      O14    1 C14
CONECT      C15    4 C14  N9   C16  H15
CONECT      N9     3 C15  C23  HN9
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 N9   O23  O24
CONECT      O23    1 C23
CONECT      O24    2 C23  C24
CONECT      C24    4 O24  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      HN9    1 N9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    AZL             63
HETNAM     AZL 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE
FORMUL      AZL    C21 H33 N5 O4

RESIDUE   AZM     19
CONECT      C1     3 N3   S1   S2
CONECT      C2     3 N2   N4   S2
CONECT      C3     3 C4   N4   O3
CONECT      C4     4 C3   H41  H42  H43
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     2 C2   N3
CONECT      N3     2 C1   N2
CONECT      N4     3 C2   C3   HN4
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 C3
CONECT      S1     4 C1   N1   O1   O2
CONECT      S2     2 C1   C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN4    1 N4
END   
HET    AZM             19
HETNAM     AZM 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
FORMUL      AZM    C4 H6 N4 O3 S2

RESIDUE   AZN     30
CONECT      C2     3 C4   C5   C1
CONECT      C3     3 C1   C6   C7
CONECT      C4     3 C2   C8   C9
CONECT      C5     3 C2   C10  O1
CONECT      C8     3 C4   C6   O2
CONECT      C9     3 C4   C13  H9
CONECT      C10    3 C5   C13  O3
CONECT      C11    3 C14  C6   H11
CONECT      C12    3 C14  C7   H12
CONECT      C14    3 C11  C12  H14
CONECT      C13    3 C9   C10  S1
CONECT      C1     3 C2   C3   O
CONECT      C6     3 C3   C8   C11
CONECT      C7     3 C3   C12  H7
CONECT      O6     2 S1   H6
CONECT      O4     1 S1
CONECT      O3     2 C10  H3
CONECT      O1     2 C5   H1
CONECT      O5     1 S1
CONECT      O      1 C1
CONECT      O2     1 C8
CONECT      S1     4 C13  O6   O4   O5
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H6     1 O6
CONECT      H3     1 O3
CONECT      H1     1 O1
END   
HET    AZN             30
HETNAM     AZN ALIZARIN RED
FORMUL      AZN    C14 H8 O7 S1

RESIDUE   AZO     47
CONECT      N1     1 C1
CONECT      C1     2 N1   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O1
CONECT      O1     2 C7   C8
CONECT      C8     3 O1   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N3   O2
CONECT      N3     2 C10  C11
CONECT      C11    3 N3   N2   H11
CONECT      N2     2 C8   C11
CONECT      O2     2 C10  C12
CONECT      C12    3 O2   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  O3   O4
CONECT      O3     1 C19
CONECT      O4     2 C19  C20
CONECT      C20    4 O4  H201 H202 H203
CONECT      C21    3 C18  O5   H21
CONECT      O5     2 C21  C22
CONECT      C22    4 O5  H221 H222 H223
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    AZO             47
HETSYN     AZO AZOXYSTROBIN
HETNAM     AZO METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY
HETNAM   2 AZO }PHENYL)-3-METHOXYACRYLATE
FORMUL      AZO    C22 H17 N3 O5

RESIDUE   AZP     89
CONECT      N      3 CAI  CA   HN
CONECT      CAI    3 N    OAH  OAL
CONECT      OAH    2 CAI  CAG
CONECT      CAG    4 OAH  CAE HAG1 HAG2
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAE  CAA  HAF
CONECT      OAL    1 CAI
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    NAS
CONECT      O      1 C
CONECT      NAS    3 C    CAT  HAS
CONECT      CAT    4 NAS  CAV  CAU  HAT
CONECT      CAV    4 CAT  CAW HAV1 HAV2
CONECT      CAW    3 CAV  CBF  CBJ
CONECT      CBF    3 CAW  CBG  HBF
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    3 CAW  CBI  HBJ
CONECT      CAU    3 CAT  OAY  NAX
CONECT      OAY    1 CAU
CONECT      NAX    3 CAU  NAZ  HAX
CONECT      NAZ    3 NAX  CBA  CBK
CONECT      CBA    4 NAZ  CBB HBA1 HBA2
CONECT      CBB    4 CBA  CBC HBB1 HBB2
CONECT      CBC    3 CBB  NBE  OBD
CONECT      NBE    3 CBC HBE1 HBE2
CONECT      OBD    1 CBC
CONECT      CBK    3 NAZ  OBL  CBM
CONECT      OBL    1 CBK
CONECT      CBM    4 CBK  CBO HBM1 HBM2
CONECT      CBO    4 CBM  OBN  CBP  HBO
CONECT      OBN    2 CBO  HBN
CONECT      CBP    3 CBO  OBQ  OBR
CONECT      OBQ    1 CBP
CONECT      OBR    2 CBP  CBS
CONECT      CBS    4 OBR  CBT HBS1 HBS2
CONECT      CBT    4 CBS HBT1 HBT2 HBT3
CONECT      HN     1 N
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HAS    1 NAS
CONECT      HAT    1 CAT
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HAX    1 NAX
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBE1    1 NBE
CONECT     HBE2    1 NBE
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT      HBO    1 CBO
CONECT      HBN    1 OBN
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HBT3    1 CBT
END   
HET    AZP             89
HETNAM     AZP (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-
HETNAM   2 AZP HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7
HETNAM   3 AZP ,10,11-TETRAAZAPENTADECAN-15-OATE
FORMUL      AZP    C32 H43 N5 O9

RESIDUE   AZQ     40
CONECT      C1     3 C2   N3   O1
CONECT      C2     4 C1   C3   C11  H2
CONECT      C3     3 C2   N1   O2
CONECT      N1     3 C3   C4   N3
CONECT      C4     3 N1   N2   N4
CONECT      N2     2 C4   C5
CONECT      C5     3 N2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   N3
CONECT      N3     3 C1   N1   C10
CONECT      O1     1 C1
CONECT      C11    4 C2   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12 H131 H132
CONECT      O2     1 C3
CONECT      N4     3 C4   C14  C15
CONECT      C14    4 N4  H141 H142 H143
CONECT      C15    4 N4  H151 H152 H153
CONECT      C16    4 C8  H161 H162 H163
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    AZQ             40
HETNAM     AZQ AZAPROPAZONE
FORMUL      AZQ    C16 H18 N4 O2

RESIDUE   AZR     45
CONECT      C7     4 C18  H71  H72  H73
CONECT      S8     2 C25  C26
CONECT      O9     1 C20
CONECT      O10    1 C21
CONECT      O11    2 N14  C23
CONECT      N12    3 S17  C18  C20
CONECT      N13    3 C19  C21  H13
CONECT      N14    2 O11  C22
CONECT      N15    2 C24  C26
CONECT      N16    3 C26 H161 H162
CONECT      S17    4 N12  O32  O33  O34
CONECT      C18    4 C7   N12  C19  H18
CONECT      C19    4 N13  C18  C20  H19
CONECT      C20    3 O9   N12  C19
CONECT      C21    3 O10  N13  C22
CONECT      C22    3 N14  C21  C24
CONECT      C23    4 O11  C27  C28  C29
CONECT      C24    3 N15  C22  C25
CONECT      C25    3 S8   C24  H25
CONECT      C26    3 S8   N15  N16
CONECT      C27    4 C23 H271 H272 H273
CONECT      C28    4 C23 H281 H282 H283
CONECT      C29    3 C23  O30  O31
CONECT      O30    2 C29  H30
CONECT      O31    1 C29
CONECT      O32    1 S17
CONECT      O33    1 S17
CONECT      O34    2 S17  H34
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H13    1 N13
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
xxCONECT      H30    1 O30
CONECT      H34    1 O34
END   
HET    AZR             45
HETNAM     AZR AZTREONAM
FORMUL      AZR    C13 H17 N5 O8 S2

RESIDUE   AZT     47
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    2 C3'  N4'
CONECT      N4'    2 N3'  N5'
CONECT      N5'    1 N4'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT      H6     1 C6
END   
HET    AZT             47
HETNAM     AZT 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE
FORMUL      AZT    C10 H16 N5 O13 P3

RESIDUE   B08     49
CONECT      CAN    3 CAI  CAW  HAN
CONECT      CAI    3 CAN  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAO  HAJ
CONECT      CAO    3 CAJ  CAW  HAO
CONECT      CAW    3 CAN  CAO  CAY
CONECT      CAY    3 CAW  CAT  CAQ
CONECT      CAT    3 CAY  CAZ  HAT
CONECT      CAQ    3 CAY  CAL  HAQ
CONECT      CAL    3 CAQ  CAR  HAL
CONECT      CAR    3 CAL  CAZ  HAR
CONECT      CAZ    3 CAT  CAR  CAX
CONECT      CAX    3 CAZ  CAS  CAP
CONECT      CAS    3 CAX  CAV  HAS
CONECT      CAP    3 CAX  CAK  HAP
CONECT      CAK    3 CAP  CAM  HAK
CONECT      CAM    3 CAK  CAV  HAM
CONECT      CAV    3 CAS  CAM  CAU
CONECT      CAU    4 CAV  CBA HAU1 HAU2
CONECT      CBA    4 CAU  PBB  PBC  OAC
CONECT      PBB    4 CBA  OAD  OAE  OAA
CONECT      OAD    1 PBB
CONECT      OAE    2 PBB HOAE
CONECT      OAA    2 PBB HOAA
CONECT      PBC    4 CBA  OAF  OAG  OAB
CONECT      OAF    1 PBC
CONECT      OAG    2 PBC HOAG
CONECT      OAB    2 PBC HOAB
CONECT      OAC    2 CBA HOAC
CONECT      HAN    1 CAN
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAO    1 CAO
CONECT      HAT    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
xxCONECT     HOAE    1 OAE
xxCONECT     HOAA    1 OAA
xxCONECT     HOAG    1 OAG
xxCONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    B08             49
HETSYN     B08 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YL)ETHANE-1,1-DIY
HETSYN   2 B08 L]BIS(PHOSPHONIC ACID)
HETNAM     B08 (1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ET
HETNAM   2 B08 HYL)-PHOSPHONIC ACID
FORMUL      B08    C20 H20 O7 P2

RESIDUE   B11     59
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   HO7
CONECT      C8     4 C5   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11  C15  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  S16
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C10  C14 H151 H152
CONECT      S16    4 N13  N17  O18  O19
CONECT      N17    3 S16  C20  H17
CONECT      O18    1 S16
CONECT      O19    1 S16
CONECT      C20    3 N17  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O26    2 C22  C27
CONECT      C27    3 O26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  F1
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      F1     1 C30
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    B11             59
HETSYN     B11 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)P
HETSYN   2 B11 IPERIDINE-1-SULFONAMIDE
HETNAM     B11 N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO
HETNAM   2 B11 ]PIPERIDINE-1-SULFONAMIDE
FORMUL      B11    C24 H26 F1 N3 O4 S1

RESIDUE   B12    179
CONECT      CO     4 N21  N22  N23  N24
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C5   C7
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N23  C10  C12
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    3 N24  C15  C17
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    3 N24  C1   C18
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C5M  C6B
CONECT      C5M    4 C5B HM51 HM52 HM53
CONECT      C6B    3 C5B  C6M  C7B
CONECT      C6M    4 C6B HM61 HM62 HM63
CONECT      C7B    3 C8B  C6B  H7B
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT     HM61    1 C6M
CONECT     HM62    1 C6M
CONECT     HM63    1 C6M
CONECT      H7B    1 C7B
END   
HET    B12            179
HETNAM     B12 COBALAMIN
FORMUL      B12    C62 H88 Co1 N13 O14 P1

RESIDUE   B13    178
CONECT      O5     1 P
CONECT      P      4 O5   O4   O2   O3
CONECT      O4     2 P    HO4
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C4R  C2R  H3R
CONECT      C4R    4 C3R  C5R  O6R  H4R
CONECT      C5R    4 C4R  O8R  H5R  H1
CONECT      O8R    2 C5R HO8R
CONECT      O6R    2 C4R  C1R
CONECT      C1R    4 O6R  N1B  C2R  H1R
CONECT      N1B    3 C1R  C2B  C8B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 N3B  C4B  C8B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  O5B  C6B
CONECT      O5B    2 C5B HO5B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2R    4 C3R  C1R  O7R  H2R
CONECT      O7R    2 C2R HO7R
CONECT      O3     2 P    C2P
CONECT      C2P    4 O3   C3P  C1P  H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      C1P    4 C2P  N59 H1P1 H1P2
CONECT      N59    3 C1P  C57 HN59
CONECT      C57    3 N59  O58  C56
CONECT      O58    1 C57
CONECT      C56    4 C57  C55 H561 H562
CONECT      C55    4 C56  C17 H551 H552
CONECT      C17    4 C55  C54  C18  C16
CONECT      C54    4 C17 H541 H542 H543
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  N62  O63
CONECT      N62    3 C61 H621 H622
CONECT      O63    1 C61
CONECT      C19    4 C18  C1   N24  H19
CONECT      C1     4 C19  C2   C20  N21
CONECT      C2     4 C1   C3   C26  C25
CONECT      C3     4 C2   C4   C30  H3
CONECT      C4     4 C3   C5   N21  H4
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  N33  O34
CONECT      N33    3 C32 H331 H332
CONECT      O34    1 C32
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  N29  O28
CONECT      N29    3 C27 H291 H292
CONECT      O28    1 C27
CONECT      C25    4 C2  H251 H252 H253
CONECT      C20    4 C1  H201 H202 H203
CONECT      N21    3 C1   C4   CO
CONECT      N24    3 C19  CO   C16
CONECT      CO     4 N21  N24  N23  N22
CONECT      C16    4 C17  N24  C15  H16
CONECT      C15    3 C16  C53  C14
CONECT      C53    4 C15 H531 H532 H533
CONECT      C14    3 C15  N23  C13
CONECT      N23    3 CO   C14  C11
CONECT      C13    4 C14  C48  C12  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  N52  O51
CONECT      N52    3 C50 H521 H522
CONECT      O51    1 C50
CONECT      C12    4 C13  C46  C47  C11
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C11    4 N23  C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N22  C8
CONECT      N22    3 CO   C9   C6
CONECT      C8     4 C9   C41  C7   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  N45  O44
CONECT      N45    3 C43 H451 H452
CONECT      O44    1 C43
CONECT      C7     4 C8   C6   C36  C37
CONECT      C6     3 C5   N22  C7
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
xxCONECT      HO4    1 O4
CONECT      H3R    1 C3R
CONECT      H5R    1 C5R
CONECT     HO8R    1 O8R
CONECT      H1R    1 C1R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HO5B    1 O5B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H2R    1 C2R
CONECT     HO7R    1 O7R
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT     HN59    1 N59
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT      H19    1 C19
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H16    1 C16
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H4R    1 C4R
CONECT      H1     1 C5R
END   
HET    B13            178
HETNAM     B13 5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE
FORMUL      B13    C60 H88 Co1 N13 O15 P1

RESIDUE   B15     53
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      C16    3 C14  C15  H16
CONECT      C10    3 C13  N9   O10
CONECT      C11    3 C12  C13  H11
CONECT      C12    3 C11  C15  H12
CONECT      C13    3 C10  C11  C14
CONECT      C14    3 C16  C13  H14
CONECT      C15    3 C16  C12  C17
CONECT      C17    4 C15  N18 H171 H172
CONECT      C19    4 C20  N18 H191 H192
CONECT      C20    3 C19  O3   O5
CONECT      C21    4 C22  N18 H211 H212
CONECT      C22    3 C21  O4   O6
CONECT      N1     3 S   HN11 HN12
CONECT      N9     3 C8   C10  HN9
CONECT      N18    3 C17  C19  C21
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O10    1 C10
CONECT      O3     2 C20  CU
CONECT      O4     2 C22  CU
CONECT      O5     1 C20
CONECT      O6     1 C22
CONECT      S      4 C4   N1   O1   O2
CONECT      CU     2 O3   O4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H16    1 C16
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN9    1 N9
END   
HET    B15             53
HETNAM     B15 [2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CAR
HETNAM   2 B15 BONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER
FORMUL      B15    C20 H21 Cu1 N3 O7 S1

RESIDUE   B17     54
CONECT      S      4 N    O1   O2   C4
CONECT      N      3 S    HN1  HN2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C8  H152 H153
CONECT      C8     4 C15  N1   H81  H82
CONECT      N1     3 C8   C11  C16
CONECT      C11    4 N1   C14 H111 H112
CONECT      C14    3 C11  O3   O4
CONECT      O3     2 C14  CU1
CONECT      O4     1 C14
CONECT      C16    4 N1   C17 H161 H162
CONECT      C17    3 C16  O5   O6
CONECT      O5     2 C17  CU1
CONECT      O6     1 C17
CONECT      CU1    2 O3   O5
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    B17             54
HETNAM     B17 {1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)METHYL
HETNAM   2 B17 ]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)-KAPPAO
HETNAM   3 B17 ~13~}COPPER
FORMUL      B17    C17 H23 Cu1 N3 O9 S1

RESIDUE   B18     55
CONECT      C01    3 C02  C06  C15
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C05  N09
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 C03  C08  C10
CONECT      C08    3 C07  N09  C13
CONECT      N09    3 C04  C08 HN09
CONECT      C10    4 C07  C11  C31  H10
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 C08  N12  O14
CONECT      O14    1 C13
CONECT      C15    3 C01  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 HN17
CONECT      C18    3 N17  S19  N22
CONECT      S19    2 C18  C20
CONECT      C20    3 S19  C21  H20
CONECT      C21    3 C20  N22  C23
CONECT      N22    2 C18  C21
CONECT      C23    3 C21  N24  O25
CONECT      N24    3 C23  C26 HN24
CONECT      O25    1 C23
CONECT      C26    4 N24  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28 H291 H292 H293
CONECT      C30    4 N28 H301 H302 H303
CONECT      C31    4 C10 H311 H312 H313
CONECT      H02    1 C02
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     HN09    1 N09
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN12    1 N12
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT     HN24    1 N24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    B18             55
HETNAM     B18 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3
HETNAM   2 B18 -THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BET
HETNAM   3 B18 A-CARBOLINE-6-CARBOXAMIDE
FORMUL      B18    C21 H24 N6 O3 S1

RESIDUE   B19     44
CONECT      C11    4 C10 H111 H112 H113
CONECT      C10    4 C11  C12  O3   O4
CONECT      C12    4 C10 H121 H122 H123
CONECT      O3     2 C10  C2
CONECT      O4     2 C10  C3
CONECT      C3     4 O4   C4   C2   H3
CONECT      C4     4 C3   O5   C5   H4
CONECT      O5     2 C4   C7
CONECT      C7     4 O5   C8   C9   O6
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      O6     2 C7   C5
CONECT      C5     4 C4   O6   C6   H5
CONECT      C6     4 C5   O2   H61  H62
CONECT      O2     2 C6   C2
CONECT      C2     4 O3   C3   O2   C1
CONECT      C1     4 C2   N2   H11  H12
CONECT      N2     3 C1   S1   HN2
CONECT      S1     4 N2   O7   O8   N1
CONECT      O7     1 S1
CONECT      O8     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    B19             44
HETNAM     B19 N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH
HETNAM   2 B19 -BIS[1,3]DIOXOLO[4,5-B:4',5'-D]PYRAN-3A-YL]METHYL}SULFA
HETNAM   3 B19 MIDE
FORMUL      B19    C12 H22 N2 O7 S1

RESIDUE   B1F     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B1F             24
HETNAM     B1F PHENYLALANINE BORONIC ACID
FORMUL      B1F    C8 H12 B1 N1 O2

RESIDUE   B1L     49
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C8   HN8
CONECT      C8     4 N8   C9   C14  H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 C8   N13 H141 H142
CONECT      O9     2 C9   C15
CONECT      C15    3 O9   O15  C16
CONECT      O15    1 C15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O19    2 C19  H19
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H19    1 O19
END   
HET    B1L             49
HETSYN     B1L BALANOL ANALOG 1
HETNAM     B1L 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-HYDROXYBENZOAT
HETNAM   2 B1L E
FORMUL      B1L    C20 H22 N2 O5

RESIDUE   B1M    177
CONECT      CO     4 N21  N22  N23  N24
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C5   C7
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N23  C10  C12
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    3 N24  C15  C17
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    3 N24  C1   C18
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C6B  O5M
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C8B  C6B  H7B
CONECT      O5M    2 C5B  C5O
CONECT      C5O    4 O5M HO51 HO52 HO53
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT     HO51    1 C5O
CONECT     HO52    1 C5O
CONECT     HO53    1 C5O
END   
HET    B1M            177
HETSYN     B1M FACTOR IIIM
HETNAM     B1M CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE
FORMUL      B1M    C61 H86 Co1 N13 O15 P1 3+

RESIDUE   B1P     24
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  O1'  C2'  H1'
CONECT      O1'    2 C1' HO1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    B1P             24
HETSYN     B1P ABASIC DEOXYRIBOSE
HETNAM     B1P 2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSE
FORMUL      B1P    C5 H11 O7 P1

RESIDUE   B1V     35
CONECT      F27    1 C24
CONECT      C24    4 F27  F25  F26  C9
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      C9     3 C24  N11  C7
CONECT      N11    2 C9   C1
CONECT      C7     3 C9   C5   H7
CONECT      C5     3 C7   O13  N3
CONECT      O13    2 C5   H13
CONECT      N3     2 C5   C1
CONECT      C1     3 N11  N3   S14
CONECT      S14    2 C1   C15
CONECT      C15    4 S14  C16 H151 H152
CONECT      C16    3 C15  O23  N17
CONECT      O23    1 C16
CONECT      N17    3 C16  C18  C22
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 N17  C21 H221 H222
CONECT      H7     1 C7
CONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    B1V             35
HETSYN     B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHY
HETSYN   2 B1V L)PYRIMIDIN-4(1H)-ONE
HETNAM     B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROM
HETNAM   2 B1V ETHYL)PYRIMIDIN-4-OL
FORMUL      B1V    C12 H14 F3 N3 O2 S1

RESIDUE   B22     57
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN12 HN11
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C15  C18 HN17
CONECT      C18    3 N17  O18  C19
CONECT      O18    1 C18
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  C23
CONECT      C21    4 N20  C22 H212 H211
CONECT      C22    3 C21  OXA  OXB
CONECT      OXA    1 C22
CONECT      OXB    2 C22  CU
CONECT      C23    4 N20  C24 H231 H232
CONECT      C24    3 C23  OXC  OXD
CONECT      OXC    1 C24
CONECT      OXD    2 C24  CU
CONECT      CU     2 OXB  OXD
CONECT     HN12    1 N1
CONECT     HN11    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
END   
HET    B22             57
HETNAM     B22 [2,2'-{[2-({3-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO
HETNAM   2 B22 )CARBONYL]PHENYL}AMINO)-2-OXOETHYL]IMINO}DIACETATO(2-)-
HETNAM   3 B22 KAPPAO]COPPER
FORMUL      B22    C21 H22 Cu1 N4 O8 S1

RESIDUE   B28     49
CONECT      CAM    3 CAI  CAW  HAM
CONECT      CAI    3 CAM  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAN  HAJ
CONECT      CAN    3 CAJ  CAW  HAN
CONECT      CAW    3 CAM  CAN  CAX
CONECT      CAX    3 CAW  CAQ  CAP
CONECT      CAQ    3 CAX  CAS  HAQ
CONECT      CAS    3 CAQ  CAY  HAS
CONECT      CAP    3 CAX  CAR  HAP
CONECT      CAR    3 CAP  CAY  HAR
CONECT      CAY    3 CAS  CAR  CAZ
CONECT      CAZ    3 CAY  CAT  CAO
CONECT      CAT    3 CAZ  CAV  HAT
CONECT      CAO    3 CAZ  CAK  HAO
CONECT      CAK    3 CAO  CAL  HAK
CONECT      CAL    3 CAK  CAV  HAL
CONECT      CAV    3 CAT  CAL  CAU
CONECT      CAU    4 CAV  CBA HAU1 HAU2
CONECT      CBA    4 CAU  PBB  PBC  OAC
CONECT      PBB    4 CBA  OAD  OAE  OAA
CONECT      OAD    2 PBB HOAD
CONECT      OAE    1 PBB
CONECT      OAA    2 PBB HOAA
CONECT      PBC    4 CBA  OAF  OAG  OAB
CONECT      OAF    1 PBC
CONECT      OAG    2 PBC HOAG
CONECT      OAB    2 PBC HOAB
CONECT      OAC    2 CBA HOAC
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
xxCONECT     HOAD    1 OAD
xxCONECT     HOAA    1 OAA
xxCONECT     HOAG    1 OAG
xxCONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    B28             49
HETSYN     B28 [1-HYDROXY-2-(1,1':4',1''-TERPHENYL-3-YL)ETHANE-1,1-DIY
HETSYN   2 B28 L]BIS(PHOSPHONIC ACID)
HETNAM     B28 (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ET
HETNAM   2 B28 HYL)-PHOSPHONIC ACID
FORMUL      B28    C20 H20 O7 P2

RESIDUE   B29     48
CONECT      CAY    3 CAP  CAX  CAZ
CONECT      CAP    3 CAY  CAI  HAP
CONECT      CAI    3 CAP  CAH  HAI
CONECT      CAH    3 CAI  CAO  HAH
CONECT      CAO    3 CAH  CAX  HAO
CONECT      CAX    3 CAY  CAO  OAT
CONECT      OAT    2 CAX  CBA
CONECT      CBA    3 OAT  CAZ  CAW
CONECT      CAZ    3 CAY  CBA  CAQ
CONECT      CAQ    3 CAZ  CAK  HAQ
CONECT      CAK    3 CAQ  CAN  HAK
CONECT      CAN    3 CAK  CAW  HAN
CONECT      CAW    3 CBA  CAN  CAV
CONECT      CAV    3 CAW  CAR  CAM
CONECT      CAR    3 CAV  CAU  HAR
CONECT      CAM    3 CAV  CAJ  HAM
CONECT      CAJ    3 CAM  CAL  HAJ
CONECT      CAL    3 CAJ  CAU  HAL
CONECT      CAU    3 CAR  CAL  CAS
CONECT      CAS    4 CAU  CBB HAS1 HAS2
CONECT      CBB    4 CAS  PBC  PBD  OAC
CONECT      PBC    4 CBB  OAD  OAE  OAA
CONECT      OAD    1 PBC
CONECT      OAE    2 PBC HOAE
CONECT      OAA    2 PBC HOAA
CONECT      PBD    4 CBB  OAF  OAG  OAB
CONECT      OAF    1 PBD
CONECT      OAG    2 PBD HOAG
CONECT      OAB    2 PBD HOAB
CONECT      OAC    2 CBB HOAC
CONECT      HAP    1 CAP
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HAR    1 CAR
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
xxCONECT     HOAE    1 OAE
xxCONECT     HOAA    1 OAA
xxCONECT     HOAG    1 OAG
xxCONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    B29             48
HETSYN     B29 [2-(3-DIBENZO[B,D]FURAN-4-YLPHENYL)-1-HYDROXYETHANE-1,1
HETSYN   2 B29 -DIYL]BIS(PHOSPHONIC ACID)
HETNAM     B29 [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-E
HETNAM   2 B29 THYL]-PHOSPHONIC ACID
FORMUL      B29    C20 H18 O8 P2

RESIDUE   B2A     14
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B2A             14
HETNAM     B2A ALANINE BORONIC ACID
FORMUL      B2A    C2 H8 B1 N1 O2

RESIDUE   B2F     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B2F             24
HETNAM     B2F PHENYLALANINE BORONIC ACID
FORMUL      B2F    C8 H12 B1 N1 O2

RESIDUE   B2G     45
CONECT      C1A    4 C2A  O5A  O1A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O2A    2 C2A  HB
CONECT      O3A    2 C3A  HC
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A  H6A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  HD
CONECT      C3B    4 C2B  C4B  O3B  HE
CONECT      C4B    4 C3B  C5B  O4B  HF
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B  H2B
CONECT      O3B    2 C3B  H3B
CONECT      O4B    2 C4B  H4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      O1A    2 C1A  HA
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      HB     1 O2A
CONECT      HC     1 O3A
CONECT      H6A    1 O6A
CONECT      H1B    1 C1B
CONECT      HD     1 C2B
CONECT      HE     1 C3B
CONECT      HF     1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H2B    1 O2B
CONECT      H3B    1 O3B
CONECT      H4B    1 O4B
CONECT      H6B    1 O6B
CONECT      HA     1 O1A
END   
HET    B2G             45
HETSYN     B2G BETA-1,4-GALACTOBIOSIDE
HETNAM     B2G GALACTOBIOSE
FORMUL      B2G    C12 H22 O11

RESIDUE   B2I     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG11 HG12
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B2I             23
HETNAM     B2I ISOLEUCINE BORONIC ACID
FORMUL      B2I    C5 H14 B1 N1 O2

RESIDUE   B2V     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B2V             20
HETNAM     B2V VALINE BORONIC ACID
FORMUL      B2V    C4 H12 B1 N1 O2

RESIDUE   B30     40
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C12  C14
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    3 C12  OXA  OXB
CONECT      OXA    1 C13
CONECT      OXB    2 C13  CU
CONECT      C14    4 N11  C15 H141 H142
CONECT      C15    3 C14  OXC  OXD
CONECT      OXC    2 C15  CU
CONECT      OXD    1 C15
CONECT      CU     2 OXB  OXC
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    B30             40
HETNAM     B30 {2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]
HETNAM   2 B30 DIACETATO(2-)-KAPPAO}COPPER
FORMUL      B30    C13 H15 Cu1 N3 O7 S1

RESIDUE   B33     41
CONECT      C10    4 C9   N11 H101 H102
CONECT      C12    4 C13  N11 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C10  C8   H91  H92
CONECT      N11    3 C10  C12 HN11
CONECT      C14    4 C13 H141 H142 H143
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN3    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN11    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    B33             41
HETSYN     B33 BE3
HETNAM     B33 N-ETHYL-N-[3-(PROPYLAMINO)PROPYL]PROPANE-1,3-DIAMINE
FORMUL      B33    C11 H27 N3

RESIDUE   B3A     16
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      CB     4 CG   N    CA   HB
CONECT      N      3 CB   H    H2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3A             16
HETNAM     B3A (3S)-3-AMINOBUTANOIC ACID
FORMUL      B3A    C4 H9 N1 O2

RESIDUE   B3D     19
CONECT      OE1    2 CD   HE1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   N    CA   HB
CONECT      N      3 CB   H    H2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HE1    1 OE1
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3D             19
HETNAM     B3D 3-AMINOPENTANEDIOIC ACID
FORMUL      B3D    C5 H9 N1 O4

RESIDUE   B3E     22
CONECT      N      3 CB   H    H2
CONECT      CB     4 N    CG   CA   HB
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     3 CD   OF2  OF1
CONECT      OF2    1 CE
CONECT      OF1    2 CE  HOF1
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB     1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT     HOF1    1 OF1
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3E             22
HETNAM     B3E (3S)-3-AMINOHEXANEDIOIC ACID
FORMUL      B3E    C6 H11 N1 O4

RESIDUE   B3H     51
CONECT      O11    1 C11
CONECT      C11    3 O11  C12  O41
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      O21    1 C21
CONECT      C21    3 O21  C22  O42
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      C41    4 O41  C42 H411 H412
CONECT      O41    2 C11  C41
CONECT      C42    4 C41  O42  C43  H42
CONECT      O42    2 C21  C42
CONECT      C43    4 C42  O43 H431 H432
CONECT      O43    2 C43 HO43
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HO43    1 O43
END   
HET    B3H             51
HETNAM     B3H (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE
FORMUL      B3H    C16 H30 O5

RESIDUE   B3I     15
CONECT      C2     3 C3   C1   I1
CONECT      C3     3 C2   C4   I2
CONECT      C5     3 C6   C4   I3
CONECT      C6     3 C5   C1   H6
CONECT      C      3 O1   O2   C1
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C1     3 C2   C6   C
CONECT      C4     3 C3   C5   H4
CONECT      I1     1 C2
CONECT      I2     1 C3
CONECT      I3     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      H4     1 C4
END   
HET    B3I             15
HETNAM     B3I 2,3,5-TRIIODOBENZOIC ACID
FORMUL      B3I    C7 H3 I3 O2

RESIDUE   B3K     27
CONECT      N      3 CB   H    H2
CONECT      CB     4 N    CG   CA   HB
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   CF   HE2  HE3
CONECT      CF     4 CE   NZ   HF1  HF2
CONECT      NZ     3 CF  HNZ1 HNZ2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB     1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3K             27
HETNAM     B3K (3S)-3,7-DIAMINOHEPTANOIC ACID
FORMUL      B3K    C7 H16 N2 O2

RESIDUE   B3N     47
CONECT      O23    1 C13
CONECT      C13    3 O23  C14  N12
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N20  C18
CONECT      N20    3 C17  C22  C21
CONECT      C22    4 N20 H221 H222 H223
CONECT      C21    4 N20 H211 H212 H213
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N12    3 C13  C10  H12
CONECT      C10    4 N12  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C1   H51  H52
CONECT      C1     4 C5   O2   N3   H1
CONECT      O2     2 C1   HO2
CONECT      N3     2 C1   O4
CONECT      O4     1 N3
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H12    1 N12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H1     1 C1
CONECT      HO2    1 O2
END   
HET    B3N             47
HETNAM     B3N 4-DIMETHYLAMINO-N-(6-HYDROXYCARBAMOYETHYL)BENZAMIDE-N-H
HETNAM   2 B3N YDROXY-7-(4-DIMETHYLA MINOBENZOYL)AMINOHEPTANAMIDE
FORMUL      B3N    C16 H25 N3 O3

RESIDUE   B3P     45
CONECT      C1     4 C2   C3   H11  H12
CONECT      C2     4 C1   N2   H21  H22
CONECT      C3     4 C1   N1   H31  H32
CONECT      N1     3 C3   C4   HN1
CONECT      C4     4 N1   C5   C6   C7
CONECT      C5     4 C4   O4   H51  H52
CONECT      C6     4 C4   O5   H61  H62
CONECT      C7     4 C4   O6   H71  H72
CONECT      N2     3 C2   C8   HN2
CONECT      C8     4 N2   C9   C10  C11
CONECT      C9     4 C8   O1   H91  H92
CONECT      C10    4 C8   O2  H101 H102
CONECT      C11    4 C8   O3  H111 H112
CONECT      O1     2 C9   HO1
CONECT      O2     2 C10  HO2
CONECT      O3     2 C11  HO3
CONECT      O4     2 C5   HO4
CONECT      O5     2 C6   HO5
CONECT      O6     2 C7   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    B3P             45
HETNAM     B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLA
HETNAM   2 B3P MINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
FORMUL      B3P    C11 H26 N2 O6

RESIDUE   B3S     17
CONECT      N      3 CB   H    H2
CONECT      OD     2 CG   HD
CONECT      CG     4 OD   CB   HG3  HG2
CONECT      CB     4 N    CG   CA   HB
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HD     1 OD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB     1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3S             17
HETNAM     B3S (3R)-3-AMINO-4-HYDROXYBUTANOIC ACID
FORMUL      B3S    C4 H9 N1 O3

RESIDUE   B3X     20
CONECT      OE1    1 CD
CONECT      CD     3 OE1  NE2  CG
CONECT      NE2    3 CD  HE21 HE22
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   N    CA   HB
CONECT      N      3 CB   H    H2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3X             20
HETNAM     B3X (3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID
FORMUL      B3X    C5 H10 N2 O3

RESIDUE   B3Y     27
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   N    CG   HB
CONECT      N      3 CB   H    H2
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   CE2  CE1
CONECT      CE2    3 CD   CF2  HE2
CONECT      CF2    3 CE2  CZ   HF2
CONECT      CZ     3 CF2  OH   CF1
CONECT      OH     2 CZ   HOH
CONECT      CF1    3 CZ   CE1  HF1
CONECT      CE1    3 CD   CF1  HE1
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 CE2
CONECT      HF2    1 CF2
CONECT      HOH    1 OH
CONECT      HF1    1 CF1
CONECT      HE1    1 CE1
END   
HET    B3Y             27
HETNAM     B3Y (3S)-3-AMINO-4-(4-HYDROXYPHENYL)BUTANOIC ACID
FORMUL      B3Y    C10 H13 N1 O3

RESIDUE   B4G     66
CONECT      O1     2 C1A  H1
CONECT      O2     2 C2A  H2
CONECT      O3     2 C3A  H3
CONECT      O4     2 CJ1  C4A
CONECT      O5     2 C1A  C5A
CONECT      CJ1    4 O4   CJ2  OJ5  HJ1
CONECT      CJ2    4 CJ1  CJ3  OJ2  HJ2
CONECT      CJ3    4 CJ2  CJ4  OJ3  HJ3
CONECT      CJ4    4 CJ3  CJ5  OJ4  HJ4
CONECT      CJ5    4 CJ4  CJ6  OJ5  HJ5
CONECT      CJ6    4 CJ5  OJ6 HJ61 HJ62
CONECT      OJ5    2 CJ1  CJ5
CONECT      OJ2    2 CJ2  HA
CONECT      OJ3    2 CJ3  HB
CONECT      OJ4    2 CJ4  CQ1
CONECT      OJ6    2 CJ6  HJ6
CONECT      CQ1    4 OJ4  CQ2  OQ5  HQ1
CONECT      CQ2    4 CQ1  CQ3  OQ2  HQ2
CONECT      CQ3    4 CQ2  CQ4  OQ3  HQ3
CONECT      CQ4    4 CQ3  CQ5  OQ4  HQ4
CONECT      CQ5    4 CQ4  CQ6  OQ5  HQ5
CONECT      CQ6    4 CQ5  OQ6 HQ61 HQ62
CONECT      OQ5    2 CQ1  CQ5
CONECT      OQ2    2 CQ2  HC
CONECT      OQ3    2 CQ3  HD
CONECT      OQ4    2 CQ4  HE
CONECT      OQ6    2 CQ6  HQ6
CONECT      C1A    4 O1   O5   C2A  H1A
CONECT      C2A    4 O2   C1A  C3A  H2A
CONECT      C3A    4 O3   C2A  C4A  H3A
CONECT      C4A    4 O4   C3A  C5A  H4A
CONECT      C5A    4 O5   C4A  C6A  H5A
CONECT      C6A    4 C5A  O6  HC6A H6A1
CONECT      O6     2 C6A  H6
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      HJ1    1 CJ1
CONECT      HJ2    1 CJ2
CONECT      HJ3    1 CJ3
CONECT      HJ4    1 CJ4
CONECT      HJ5    1 CJ5
CONECT     HJ61    1 CJ6
CONECT     HJ62    1 CJ6
CONECT      HA     1 OJ2
CONECT      HB     1 OJ3
CONECT      HJ6    1 OJ6
CONECT      HQ1    1 CQ1
CONECT      HQ2    1 CQ2
CONECT      HQ3    1 CQ3
CONECT      HQ4    1 CQ4
CONECT      HQ5    1 CQ5
CONECT     HQ61    1 CQ6
CONECT     HQ62    1 CQ6
CONECT      HC     1 OQ2
CONECT      HD     1 OQ3
CONECT      HE     1 OQ4
CONECT      HQ6    1 OQ6
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     HC6A    1 C6A
CONECT     H6A1    1 C6A
CONECT      H6     1 O6
END   
HET    B4G             66
HETSYN     B4G BETA-1,4-GALACTOTRIOSIDE
HETNAM     B4G GALACTOTRIOSE
FORMUL      B4G    C18 H32 O16

RESIDUE   B4P     81
CONECT      PA     4 O1A  O2A  O3A  O5E
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O5F
CONECT      O1D    1 PD
CONECT      O2D    2 PD  HOD2
CONECT      O5E    2 PA   C5E
CONECT      C5E    4 O5E  C4E H51A H52A
CONECT      C4E    4 C5E  O4E  C3E  H4E
CONECT      O4E    2 C4E  C1E
CONECT      C3E    4 C4E  O3E  C2E  H3E
CONECT      O3E    2 C3E HO3A
CONECT      C2E    4 C3E  O2E  C1E  H2E
CONECT      O2E    2 C2E HO2A
CONECT      C1E    4 O4E  C2E  N9A  H1E
CONECT      N9A    3 C1E  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5F    2 PD   C5F
CONECT      C5F    4 O5F  C4F H51B H52B
CONECT      C4F    4 C5F  O4F  C3F  H4F
CONECT      O4F    2 C4F  C1F
CONECT      C3F    4 C4F  O3F  C2F  H3F
CONECT      O3F    2 C3F HO3B
CONECT      C2F    4 C3F  O2F  C1F  H2F
CONECT      O2F    2 C2F HO2B
CONECT      C1F    4 O4F  C2F  N9B  H1F
CONECT      N9B    3 C1F  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  N6B  N1B
CONECT      N6B    3 C6B H61B H62B
CONECT      N1B    2 C6B  C2B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOD2    1 O2D
CONECT     H51A    1 C5E
CONECT     H52A    1 C5E
CONECT      H4E    1 C4E
CONECT      H3E    1 C3E
CONECT     HO3A    1 O3E
CONECT      H2E    1 C2E
CONECT     HO2A    1 O2E
CONECT      H1E    1 C1E
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51B    1 C5F
CONECT     H52B    1 C5F
CONECT      H4F    1 C4F
CONECT      H3F    1 C3F
CONECT     HO3B    1 O3F
CONECT      H2F    1 C2F
CONECT     HO2B    1 O2F
CONECT      H1F    1 C1F
CONECT      H8B    1 C8B
CONECT     H61B    1 N6B
CONECT     H62B    1 N6B
CONECT      H2B    1 C2B
END   
HET    B4P             81
HETNAM     B4P BIS(ADENOSINE)-5'-TETRAPHOSPHATE
FORMUL      B4P    C20 H28 N10 O19 P4

RESIDUE   B75     60
CONECT      CAX    3 CBG  CBE  HAX
CONECT      CBG    3 CAX  CAT  CBF
CONECT      CAT    3 CBG  CAM  HAT
CONECT      CAM    3 CAT  CAL  HAM
CONECT      CAL    3 CAM  CAS  HAL
CONECT      CAS    3 CAL  CBF  HAS
CONECT      CBF    3 CBG  CAS  CAU
CONECT      CAU    3 CBF  CAR  HAU
CONECT      CAR    3 CAU  CBE  HAR
CONECT      CBE    3 CAX  CAR  SBK
CONECT      SBK    4 CBE  OAC  OAD  NAZ
CONECT      OAC    1 SBK
CONECT      OAD    1 SBK
CONECT      NAZ    3 SBK  CBB HNAZ
CONECT      CBB    3 NAZ  CAW  CAO
CONECT      CAW    3 CBB  CBD  HAW
CONECT      CAO    3 CBB  CAK  HAO
CONECT      CAK    3 CAO  CAQ  HAK
CONECT      CAQ    3 CAK  CBD  HAQ
CONECT      CBD    3 CAW  CAQ  CBC
CONECT      CBC    3 CBD  CAV  CAP
CONECT      CAV    3 CBC  CBA  HAV
CONECT      CAP    3 CBC  CAJ  HAP
CONECT      CAJ    3 CAP  CAN  HAJ
CONECT      CAN    3 CAJ  CBA  HAN
CONECT      CBA    3 CAV  CAN  CAY
CONECT      CAY    4 CBA  CBH HAY1 HAY2
CONECT      CBH    4 CAY  PBI  PBJ  OAE
CONECT      PBI    4 CBH  OAF  OAG  OAA
CONECT      OAF    1 PBI
CONECT      OAG    2 PBI HOAG
CONECT      OAA    2 PBI HOAA
CONECT      PBJ    4 CBH  OAH  OAI  OAB
CONECT      OAH    1 PBJ
CONECT      OAI    2 PBJ HOAI
CONECT      OAB    2 PBJ HOAB
CONECT      OAE    2 CBH HOAE
CONECT      HAX    1 CAX
CONECT      HAT    1 CAT
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAS    1 CAS
CONECT      HAU    1 CAU
CONECT      HAR    1 CAR
CONECT     HNAZ    1 NAZ
CONECT      HAW    1 CAW
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT      HAV    1 CAV
CONECT      HAP    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
xxCONECT     HOAG    1 OAG
xxCONECT     HOAA    1 OAA
xxCONECT     HOAI    1 OAI
xxCONECT     HOAB    1 OAB
CONECT     HOAE    1 OAE
END   
HET    B75             60
HETSYN     B75 (1-HYDROXY-2-{3'-[(2-NAPHTHYLSULFONYL)AMINO]BIPHENYL-3-
HETSYN   2 B75 YL}ETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
HETNAM     B75 1-HYDROXY-2-[3'-(NAPHTHALENE-2-SULFONYLAMINO)-BIPHENYL-
HETNAM   2 B75 3-YL]ETHYLIDENE-1,1-BISPHOSPHONIC ACID
FORMUL      B75    C24 H23 N1 O9 P2 S1

RESIDUE   B76     50
CONECT      CAN    3 CAI  CAX  HAN
CONECT      CAI    3 CAN  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAO  HAJ
CONECT      CAO    3 CAJ  CAX  HAO
CONECT      CAX    3 CAN  CAO  CAZ
CONECT      CAZ    3 CAX  CAT  CAQ
CONECT      CAT    3 CAZ  CBA  HAT
CONECT      CAQ    3 CAZ  CAL  HAQ
CONECT      CAL    3 CAQ  CAR  HAL
CONECT      CAR    3 CAL  CBA  HAR
CONECT      CBA    3 CAT  CAR  CAY
CONECT      CAY    3 CBA  CAS  CAP
CONECT      CAS    3 CAY  CAW  HAS
CONECT      CAP    3 CAY  CAK  HAP
CONECT      CAK    3 CAP  CAM  HAK
CONECT      CAM    3 CAK  CAW  HAM
CONECT      CAW    3 CAS  CAM  OAV
CONECT      OAV    2 CAW  CAU
CONECT      CAU    4 OAV  CBB HAU1 HAU2
CONECT      CBB    4 CAU  PBC  PBD  OAC
CONECT      PBC    4 CBB  OAD  OAE  OAA
CONECT      OAD    2 PBC HOAD
CONECT      OAE    1 PBC
CONECT      OAA    2 PBC HOAA
CONECT      PBD    4 CBB  OAF  OAG  OAB
CONECT      OAF    2 PBD HOAF
CONECT      OAG    1 PBD
CONECT      OAB    2 PBD HOAB
CONECT      OAC    2 CBB HOAC
CONECT      HAN    1 CAN
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAO    1 CAO
CONECT      HAT    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
xxCONECT     HOAD    1 OAD
xxCONECT     HOAA    1 OAA
xxCONECT     HOAF    1 OAF
xxCONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    B76             50
HETNAM     B76 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-
HETNAM   2 B76 DIYL]BIS(PHOSPHONIC ACID)
FORMUL      B76    C20 H20 O8 P2

RESIDUE   B7G     45
CONECT      C5     4 O5   C4   C6   H51
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   O1   H11
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 C2   C4   O3   H31
CONECT      C4     4 C5   C3   O4   H41
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      C13    4 C12 H131 H132 H133
CONECT      H51    1 C5
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    B7G             45
HETNAM     B7G HEPTYL-BETA-D-GLUCOPYRANOSIDE
FORMUL      B7G    C13 H26 O6

RESIDUE   B8L     77
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C66
CONECT      C7     3 C4   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C8   HN8
CONECT      C8     4 N8   C9   C14  H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      O9     2 C9   C15
CONECT      C14    4 C8   N13 H141 H142
CONECT      C15    3 O9   O15  C16
CONECT      O15    1 C15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  O22  C23
CONECT      O22    1 C22
CONECT      C23    3 C22  C24  C29
CONECT      C24    3 C23  C26  H24
CONECT      C26    3 C24  O26  C27
CONECT      O26    2 C26  C30
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C23  C28  O29
CONECT      O29    2 C29  H29
CONECT      C66    4 C6   C71  C72  H66
CONECT      C71    4 C66  C81 H711 H712
CONECT      C72    4 C66 H721 H722 H723
CONECT      C81    4 C71 H811 H812 H813
CONECT      C30    4 O26 H301 H302 H303
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 O29
CONECT      H66    1 C66
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H723    1 C72
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    B8L             77
HETSYN     B8L BALANOL ANALOG 8
HETNAM     B8L 3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2
HETNAM   2 B8L -HYDROXY-5-METHOXYBENZOYL)BENZOATE
FORMUL      B8L    C32 H36 N2 O7

RESIDUE   B96     76
CONECT      C1     3 O1   N2   N9
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   H2
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   C31
CONECT      C5     3 C4   C6   C34
CONECT      C6     3 C5   C7   O41
CONECT      C31    3 C4   C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C5   C33  H34
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C1   C10  H9
CONECT      C10    3 N9   C14  N11
CONECT      C14    3 C10  C13  H14
CONECT      C13    3 C14  N12  C16
CONECT      N12    2 C13  N11
CONECT      N11    3 C10  N12  C15
CONECT      C15    3 N11  C20  C24
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C16    4 C13  C17  C18  C19
CONECT      C20    3 C15  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C15  C23  H24
CONECT      C25    4 C22 H251 H252 H253
CONECT      O41    2 C6   C42
CONECT      C42    4 O41  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  C45  C49
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    4 C45  O47 H461 H462
CONECT      O47    2 C46  C48
CONECT      C48    4 O47  C49 H481 H482
CONECT      C49    4 N44  C48 H491 H492
CONECT      H2     1 N2
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
END   
HET    B96             76
HETNAM     B96 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORP
HETNAM   2 B96 HOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA
FORMUL      B96    C31 H37 N5 O3

RESIDUE   B9A    116
CONECT      C1A    3 C2A  CDA  H1A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  CEA  C28
CONECT      C5A    3 C6A  CBA  H5A
CONECT      C6A    3 C5A  C7A  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  CCA  H8A
CONECT      C9A    3 N9A  CCA  CDA
CONECT      N9A    3 C9A  C15  H9A
CONECT      NAA    2 CBA  CEA
CONECT      CBA    3 C5A  NAA  CCA
CONECT      CCA    3 C8A  C9A  CBA
CONECT      CDA    3 C1A  C9A  CEA
CONECT      CEA    3 C4A  NAA  CDA
CONECT      C15    4 N9A  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C19  H18
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  H23
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N9B H261 H262
CONECT      C28    4 C4A  S29 H281 H282
CONECT      S29    2 C28  C30
CONECT      C30    4 S29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  H32
CONECT      C33    3 N32  O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  O38  N39 HC37
CONECT      O38    2 C37 HO38
CONECT      N39    3 C37  C40  H39
CONECT      C40    4 N39  C41 H401 H402
CONECT      C41    4 C40  S42 H411 H412
CONECT      S42    2 C41  C43
CONECT      C43    4 S42  C5B H431 H432
CONECT      C1B    3 C2B  CDB  H1B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  CEB  H4B
CONECT      C5B    3 C43  C6B  CBB
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 C7B  CCB  H8B
CONECT      C9B    3 CCB  CDB  N9B
CONECT      NAB    2 CBB  CEB
CONECT      CBB    3 C5B  NAB  CCB
CONECT      CCB    3 C8B  C9B  CBB
CONECT      CDB    3 C1B  C9B  CEB
CONECT      CEB    3 C4B  NAB  CDB
CONECT      N9B    3 C26  C9B  H9B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 N9A
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 N23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 N32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     HC37    1 C37
CONECT     HO38    1 O38
CONECT      H39    1 N39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT      H9B    1 N9B
END   
HET    B9A            116
HETNAM     B9A MACROCYCLIC-BIS-9-AMINO-ACRIDINE
FORMUL      B9A    C46 H58 N8 O2 S2

RESIDUE    BA      1
END   
HET    BA               1
HETNAM     BA  BARIUM ION
FORMUL      BA     Ba1 2+

RESIDUE   BA1     66
CONECT      C1'    3 C2'  O1'  N1'
CONECT      C2'    3 C1'  C3'  C7'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5' HO5'
CONECT      C6'    3 C5'  C7'  H6'
CONECT      C7'    3 C2'  C6'  H7'
CONECT      O1'    1 C1'
CONECT      N1'    3 C1'  C3  HN1'
CONECT      N1     3 C2   C7   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 N1'  C2   C4   H3
CONECT      C4     4 C3   C5   OAC  H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 N1   C6   H71  H72
CONECT      OAC    2 C4   C1B
CONECT      C1B    3 OAC  OBC  C2B
CONECT      OBC    1 C1B
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  O4'  C5B
CONECT      O4'    2 C4B HO4'
CONECT      C5B    3 C4B  C6B  C8'
CONECT      C6B    3 C5B  O6'  C7B
CONECT      O6'    2 C6B HO6'
CONECT      C7B    3 C2B  C6B  H7B
CONECT      C8'    3 C5B  O8'  C9'
CONECT      O8'    1 C8'
CONECT      C9'    3 C8'  CXU  CXY
CONECT      CXU    3 C9'  OXU  CX4
CONECT      OXU    2 CXU H2OA
CONECT      CX4    3 CXU  CXE H112
CONECT      CXE    3 CX4  CXO H122
CONECT      CXO    3 CXE  CXY H132
CONECT      CXY    3 C9'  CXO  CX8
CONECT      CX8    3 CXY  OX8  OXI
CONECT      OX8    2 CX8 H2OF
CONECT      OXI    1 CX8
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO5'    1 O5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN1'    1 N1'
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H3B    1 C3B
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
CONECT      H7B    1 C7B
CONECT     H2OA    1 OXU
CONECT     H112    1 CX4
CONECT     H122    1 CXE
CONECT     H132    1 CXO
xxCONECT     H2OF    1 OX8
END   
HET    BA1             66
HETNAM     BA1 BALANOL
FORMUL      BA1    C28 H26 N2 O10

RESIDUE   BA3     76
CONECT      N9A    3 C8A  C4A  C1B
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5B    2 C5B  PE
CONECT      C5B    4 O5B  C4B H5B1 H5B2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  H3
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  H2
CONECT      C1B    4 N9A  O4B  C2B  H1B
CONECT      PE     4 O5B  O1E  O2E  O3E
CONECT      O1E    1 PE
CONECT      O2E    2 PE   H2E
CONECT      O3E    2 PE   PF
CONECT      PF     4 O3E  O1F  O2F  O3F
CONECT      O1F    1 PF
CONECT      O2F    2 PF   H2F
CONECT      O3F    2 PF   PG
CONECT      PG     4 O3F  O1G  O2G  O5D
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H2G
CONECT      O5D    2 PG   C5D
CONECT      C5D    4 O5D  C4D H5D1 H5D2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D  H4
CONECT      C2D    4 C3D  O2D  C1D  H1
CONECT      O2D    2 C2D  H2D
CONECT      C1D    4 O4D  C2D  N9G  H1D
CONECT      N9G    3 C1D  C8G  C4G
CONECT      C8G    3 N9G  N7G  H8G
CONECT      N7G    2 C8G  C5G
CONECT      C5G    3 N7G  C6G  C4G
CONECT      C6G    3 C5G  N6G  N1G
CONECT      N6G    3 C6G H6G1 H6G2
CONECT      N1G    2 C6G  C2G
CONECT      C2G    3 N1G  N3G  H5
CONECT      N3G    2 C2G  C4G
CONECT      C4G    3 N9G  C5G  N3G
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H3     1 O3B
CONECT      H2B    1 C2B
CONECT      H2     1 O2B
CONECT      H1B    1 C1B
xxCONECT      H2E    1 O2E
xxCONECT      H2F    1 O2F
xxCONECT      H2G    1 O2G
CONECT     H5D1    1 C5D
CONECT     H5D2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H4     1 O3D
CONECT      H1     1 C2D
CONECT      H2D    1 O2D
CONECT      H1D    1 C1D
CONECT      H8G    1 C8G
CONECT     H6G1    1 N6G
CONECT     H6G2    1 N6G
CONECT      H5     1 C2G
END   
HET    BA3             76
HETNAM     BA3 BIS(ADENOSINE)-5'-TRIPHOSPHATE
FORMUL      BA3    C20 H27 N10 O16 P3

RESIDUE   BAA     39
CONECT      N3     3 C1  HN31 HN32
CONECT      C1     3 N3   O1   CA1
CONECT      O1     1 C1
CONECT      CA1    4 C1   CB1  N1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      N1     3 CA1  C2   HN1
CONECT      C2     3 N1   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 C2   CB2  N2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      N2     3 CA2  C3   HN2
CONECT      C3     3 N2   O3   O4
CONECT      O3     1 C3
CONECT      O4     2 C3   C4
CONECT      C4     4 O4   C41  C42  C43
CONECT      C41    4 C4  H411 H412 H413
CONECT      C42    4 C4  H421 H422 H423
CONECT      C43    4 C4  H431 H432 H433
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HN1    1 N1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HN2    1 N2
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    BAA             39
HETNAM     BAA (TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE
FORMUL      BAA    C11 H21 N3 O4

RESIDUE   BAB     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 C9   N3   N4
CONECT      C9     4 C8   C8'  H91  H92
CONECT      N1     3 C7   HN5  HN6
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      C8'    3 C9   N3'  N4'
CONECT      N1'    3 C7'  HN1  HN2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    3 C4'  C8'  HN3
CONECT      N4'    3 C5'  C8' HN4'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
CONECT      HN1    1 N1'
CONECT      HN2    1 N1'
CONECT      HN3    1 N3'
CONECT      HN5    1 N1
CONECT      HN6    1 N1
END   
HET    BAB             44
HETNAM     BAB BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE
FORMUL      BAB    C17 H19 N8 3+

RESIDUE   BAC     19
CONECT      C1     3 O1   N2   H1
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   I7   C8
CONECT      I7     1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    BAC             19
HETNAM     BAC N-(4-IODO-BENZYL)-FORMAMIDE
FORMUL      BAC    C8 H8 I1 N1 O1

RESIDUE   BAF     39
CONECT      N3     3 C1   CA1  HN3
CONECT      C1     3 N3   O1   H1
CONECT      O1     1 C1
CONECT      CA1    4 N3   CB1  N1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      N1     3 CA1  C2   HN1
CONECT      C2     3 N1   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 C2   CB2  N2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      N2     3 CA2  C3   HN2
CONECT      C3     3 N2   O3   O4
CONECT      O3     1 C3
CONECT      O4     2 C3   C4
CONECT      C4     4 O4   C41  C42  C43
CONECT      C41    4 C4  H411 H412 H413
CONECT      C42    4 C4  H421 H422 H423
CONECT      C43    4 C4  H431 H432 H433
CONECT      HN3    1 N3
CONECT      H1     1 C1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HN1    1 N1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HN2    1 N2
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    BAF             39
HETNAM     BAF (TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE
FORMUL      BAF    C11 H21 N3 O4

RESIDUE   BAG     39
CONECT      O9     1 C8
CONECT      C8     3 O9   C10  N16
CONECT      C10    3 C8   C11  C12
CONECT      C11    3 C10  C13  H11
CONECT      C13    3 C11  C15  H13
CONECT      C15    3 C13  C14  H15
CONECT      C14    3 C15  C12  H14
CONECT      C12    3 C10  C14  H12
CONECT      N16    3 C8   C17  H16
CONECT      C17    3 N16  C1   C3
CONECT      C1     3 C17  N18  O2
CONECT      N18    3 C1  H181 H182
CONECT      O2     2 C1   HO2
CONECT      C3     4 C17  C4   H31  H32
CONECT      C4     4 C3   CD   H41  H42
CONECT      CD     4 C4   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      NH1    2 CZ   HH1
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H16    1 N16
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HH1    1 NH1
END   
HET    BAG             39
HETSYN     BAG BENZOYL-L-ARGININE AMIDE
HETNAM     BAG N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)-
HETNAM   2 BAG 2-HYDROXYVINYL]BENZAMIDE
FORMUL      BAG    C13 H19 N5 O2

RESIDUE   BAH     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 C9   N3   N4
CONECT      C9     4 C8   C8'  O91  O92
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5' HC6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      C8'    3 C9   N3'  N4'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    2 C4'  C8'
CONECT      N4'    3 C5'  C8' HN4'
CONECT      O91    2 C9   H91
CONECT      O92    2 C9   H92
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC6'    1 C6'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
CONECT      H91    1 O91
CONECT      H92    1 O92
END   
HET    BAH             45
HETNAM     BAH BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE
FORMUL      BAH    C17 H18 N8 O2 2+

RESIDUE   BAI     36
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 C9   N3   N4
CONECT      C9     4 C8   C8'  H91  H92
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C1'    3 C2'  C6'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C8'    3 C9   N3'  N4'
CONECT      N3'    3 C4'  C8' HN3'
CONECT      N4'    2 C5'  C8'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     HN3'    1 N3'
END   
HET    BAI             36
HETSYN     BAI HEMI-BABIM
HETNAM     BAI (5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE
FORMUL      BAI    C16 H14 N6

RESIDUE   BAK     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 C9   N3   N4
CONECT      C9     3 C8   C8'  O9
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      C8'    3 C9   N3'  N4'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    2 C4'  C8'
CONECT      N4'    3 C5'  C8' HN4'
CONECT      O9     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
END   
HET    BAK             42
HETNAM     BAK BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE
FORMUL      BAK    C17 H16 N8 O1 2+

RESIDUE   BAL     13
CONECT      N      3 CB   H    H2
CONECT      CB     4 N    CA   HB3  HB2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    BAL             13
HETNAM     BAL BETA-ALANINE
FORMUL      BAL    C3 H7 N1 O2

RESIDUE   BAM     18
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4  HC31
CONECT      C4     3 C3   C5  HC41
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C1   C5  HC61
CONECT      C      3 C1   N1   N2
CONECT      N1     3 C   HN11 HN12
CONECT      N2     3 C   HN21 HN22
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    BAM             18
HETNAM     BAM BENZAMIDINE
FORMUL      BAM    C7 H9 N2 1+

RESIDUE   BAN     56
CONECT      OH1    2 N1   H1
CONECT      N1     3 OH1  C1   H2
CONECT      C1     3 N1   O1   CA2
CONECT      O1     1 C1
CONECT      CA2    4 C1   CB2  C2   H5
CONECT      CB2    4 CA2  CG2  H6   H7
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  H9
CONECT      CD2    3 CG2  CE2  H11
CONECT      CE1    3 CD1  CZ2  H13
CONECT      CE2    3 CD2  CZ2  H15
CONECT      CZ2    3 CE1  CE2  H17
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  H21
CONECT      CA3    4 N3   CB3  C3   H22
CONECT      CB3    4 CA3  H23  H24  H25
CONECT      C3     3 CA3  O3   N4
CONECT      O3     1 C3
CONECT      N4     3 C3   CA4  H28
CONECT      CA4    4 N4   C4   H29  H39
CONECT      C4     3 CA4  O4   N2
CONECT      O4     1 C4
CONECT      C10    3 C5   C9   N2
CONECT      C5     3 C10  C6   H33
CONECT      C6     3 C5   C7   H34
CONECT      C7     3 C6   C8   N5
CONECT      C8     3 C7   C9   H36
CONECT      C9     3 C10  C8   H37
CONECT      N5     3 C7   O5   O6
CONECT      O5     1 N5
CONECT      O6     1 N5
CONECT      N2     3 C4   C10  H8
CONECT      H1     1 OH1
CONECT      H2     1 N1
CONECT      H5     1 CA2
CONECT      H6     1 CB2
CONECT      H7     1 CB2
CONECT      H9     1 CD1
CONECT      H11    1 CD2
CONECT      H13    1 CE1
CONECT      H15    1 CE2
CONECT      H17    1 CZ2
CONECT      H21    1 N3
CONECT      H22    1 CA3
CONECT      H23    1 CB3
CONECT      H24    1 CB3
CONECT      H25    1 CB3
CONECT      H28    1 N4
CONECT      H29    1 CA4
CONECT      H39    1 CA4
CONECT      H33    1 C5
CONECT      H34    1 C6
CONECT      H36    1 C8
CONECT      H37    1 C9
CONECT      H8     1 N2
END   
HET    BAN             56
HETNAM     BAN HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE
FORMUL      BAN    C21 H23 N5 O7

RESIDUE   BAO     40
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     2 C7   HN1
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C9
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      N1'    2 C7'  H1'
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    2 C4'  C8'
CONECT      N4'    3 C5'  C8' HN4'
CONECT      C8'    3 N3'  N4'  C9
CONECT      C9     3 C8   C8'  O9
CONECT      O9     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT      H1'    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
END   
HET    BAO             40
HETNAM     BAO BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE
FORMUL      BAO    C17 H14 N8 O1

RESIDUE   BAP     39
CONECT      C1     3 C2   C1A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C3   C4   C3B
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C5A  H5
CONECT      C5A    3 C5   C6   C5B
CONECT      C6     3 C5A  C7   C4'
CONECT      C7     3 C6   C8   C1'
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   C9   C5B
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  H10
CONECT      C1A    3 C1   C10  C3B
CONECT      C3B    3 C3A  C1A  C5B
CONECT      C5B    3 C5A  C8A  C3B
CONECT      C1'    4 C7   O1'  C2'  H1'
CONECT      O1'    2 C1'  HO1
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C6   C3' H4'1 H4'2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H1'    1 C1'
CONECT      HO1    1 O1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    BAP             39
HETNAM     BAP 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
FORMUL      BAP    C20 H16 O3

RESIDUE   BAR     28
CONECT      C'     3 C1   C4   H'
CONECT      C1     3 C'   C2   H1
CONECT      C2     4 C1   C3   C6   C8
CONECT      C3     4 C2   C5   H31  H32
CONECT      C4     4 C'   C5   O1   H4
CONECT      C5     4 C3   C4   O'   H5
CONECT      C6     4 C2   C7   H61  H62
CONECT      C7     4 C6   C9   O'   H7
CONECT      C8     3 C2   O4   O5
CONECT      C9     3 C7   O2   O3
CONECT      O1     2 C4   HO1
CONECT      O2     1 C9
CONECT      O3     2 C9   HO3
CONECT      O4     1 C8
CONECT      O5     2 C8   HO5
CONECT      O'     2 C5   C7
CONECT      H'     1 C'
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO5    1 O5
END   
HET    BAR             28
HETNAM     BAR 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLI
HETNAM   2 BAR C ACID
FORMUL      BAR    C10 H12 O6

RESIDUE   BAS     25
CONECT      C1     3 O1   N2  HC11
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C31  C4   HC3
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C4   C8   HC9
CONECT     HC11    1 C1
CONECT      HN2    1 N2
CONECT      HC3    1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
END   
HET    BAS             25
HETNAM     BAS N-(1-PHENYL-PROPYL)-FORMAMIDE
FORMUL      BAS    C10 H13 N1 O1

RESIDUE   BAT     63
CONECT      C1     4 C2   C3   C8   H1
CONECT      C2     3 C1   N1   O1
CONECT      C3     4 C1   S1   H31  H32
CONECT      C4     3 C5   S1   S2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   S2   H7
CONECT      C8     4 C1   C9   C13  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 C8   N2   O3
CONECT      C14    4 C15  C17  N2   H14
CONECT      C15    3 C14  N3   O4
CONECT      C16    4 N3  H161 H162 H163
CONECT      C17    4 C14  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      N1     3 C2   O2   HN1
CONECT      N2     3 C13  C14  HN2
CONECT      N3     3 C15  C16  HN3
CONECT      O1     1 C2
CONECT      O2     2 N1   HO2
CONECT      O3     1 C13
CONECT      O4     1 C15
CONECT      S1     2 C3   C4
CONECT      S2     2 C4   C7
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO2    1 O2
END   
HET    BAT             63
HETSYN     BAT BATIMASTAT; BB94
HETNAM     BAT 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)
HETNAM   2 BAT SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE
FORMUL      BAT    C23 H31 N3 O4 S2

RESIDUE   BAU     36
CONECT      OAC    2 CAJ  HAC
CONECT      CAJ    4 OAC  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  OAO HAK1 HAK2
CONECT      OAO    2 CAK  CAM
CONECT      CAM    4 OAO  NAT HAM1 HAM2
CONECT      NAT    3 CAM  CAS  CAI
CONECT      CAS    3 NAT  OAB  NAN
CONECT      OAB    1 CAS
CONECT      NAN    3 CAS  CAR  HAN
CONECT      CAR    3 NAN  OAA  CAQ
CONECT      OAA    1 CAR
CONECT      CAI    3 NAT  CAQ  HAI
CONECT      CAQ    3 CAR  CAI  CAL
CONECT      CAL    4 CAQ  CG  HAL1 HAL2
CONECT      CG     3 CAL  CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      HAC    1 OAC
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAN    1 NAN
CONECT      HAI    1 CAI
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
END   
HET    BAU             36
HETNAM     BAU 1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3
HETNAM   2 BAU H)-DIONE
FORMUL      BAU    C14 H16 N2 O4

RESIDUE   BAX     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C13    3 N12  N14  O15
CONECT      C16    3 C17  C21  N14
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O22    2 C19  C23
CONECT      C24    3 C25  C23  H24
CONECT      C25    3 C24  N26  H25
CONECT      C27    3 C28  N26  C29
CONECT      C28    3 C27  C23  H28
CONECT      N30    3 C31  C29  H30
CONECT      C31    4 N30 H311 H312 H313
CONECT      C5     3 C4   C6  CL11
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   F8   F9   F10
CONECT      F8     1 C7
CONECT      F9     1 C7
CONECT      F10    1 C7
CONECT     CL11    1 C5
CONECT      N12    3 C2   C13  H12
CONECT      N14    3 C13  C16  H14
CONECT      O15    1 C13
CONECT      C23    3 O22  C24  C28
CONECT      N26    2 C25  C27
CONECT      C29    3 C27  N30  O32
CONECT      O32    1 C29
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H30    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H12    1 N12
CONECT      H14    1 N14
END   
HET    BAX             48
HETNAM     BAX 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBO
HETNAM   2 BAX NYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE
FORMUL      BAX    C21 H16 Cl1 F3 N4 O3

RESIDUE   BAY    162
CONECT      C1     4 C4   H11 H12A H13A
CONECT      C2     4 C4   H21  H22  H23
CONECT      C3     4 C4  H31A  H32  H33
CONECT      C4     4 C1   C2   C3   S5
CONECT      S5     4 C4   O6   O7   C8
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      C8     4 S5   C9   H81  H82
CONECT      C9     4 C8   C10  C21  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C11  C15  C19
CONECT      C21    3 C9   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  HN2
CONECT      C24    4 N23  C25  C28  H24
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    3 C24  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  C31  HN3
CONECT      C31    4 N30  C32  C39  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C39    4 C31  O40  C41  H39
CONECT      O40    2 C39  HO4
CONECT      C41    4 C39  O42  C43  H41
CONECT      O42    2 C41  HO2
CONECT      C43    4 C41  C44  N51  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    3 C44  C46  C50
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C45  C49  H50
CONECT      N51    3 C43  C52  HN5
CONECT      C52    3 N51  O53  C54
CONECT      O53    1 C52
CONECT      C54    4 C52  C55  N58  H54
CONECT      C55    4 C54  C56  C57  H55
CONECT      C56    4 C55 H561 H562 H563
CONECT      C57    4 C55 H571 H572 H573
CONECT      N58    3 C54  C59  HN8
CONECT      C59    3 N58  O60  C61
CONECT      O60    1 C59
CONECT      C61    4 C59  C62  C73  H61
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    3 C62  C64  C72
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C66  C68  C72
CONECT      C68    3 C67  C69  H68
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C69  C71  H70
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C63  C67  C71
CONECT      C73    4 C61  S74 H731 H732
CONECT      S74    4 C73  O75  O76  C77
CONECT      O75    1 S74
CONECT      O76    1 S74
CONECT      C77    4 S74  C78  C79  C80
CONECT      C78    4 C77 H781 H782 H783
CONECT      C79    4 C77 H791 H792 H793
CONECT      C80    4 C77 H801 H802 H803
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HN2    1 N23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HN3    1 N30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      HO4    1 O40
CONECT      H41    1 C41
CONECT      HO2    1 O42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      HN5    1 N51
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT      HN8    1 N58
CONECT      H61    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H68    1 C68
CONECT      H69    1 C69
CONECT      H70    1 C70
CONECT      H71    1 C71
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H781    1 C78
CONECT     H782    1 C78
CONECT     H783    1 C78
CONECT     H791    1 C79
CONECT     H792    1 C79
CONECT     H793    1 C79
CONECT     H801    1 C80
CONECT     H802    1 C80
CONECT     H803    1 C80
END   
HET    BAY            162
HETNAM     BAY N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHYL-2-[2-(2-METHYL-PR
HETNAM   2 BAY OPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMIN
HETNAM   3 BAY O]-BUTYRYLAMINO}-5-PHENYL-PENTYL)-3-METHYL-2-[2-(2-METH
HETNAM   4 BAY YL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONY
HETNAM   5 BAY LAMINO]-BUTYRAMIDE
FORMUL      BAY    C64 H82 N4 O10 S2

RESIDUE   BAZ     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     2 C7   HN1
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     3 C4   C8   ZN
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C9
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      N1'    2 C7'  H1'
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    3 C4'  C8'  ZN
CONECT      N4'    3 C5'  C8' HN4'
CONECT      C8'    3 N3'  N4'  C9
CONECT      C9     4 C8   C8'  H91  H92
CONECT      ZN     2 N3   N3'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT      H1'    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    BAZ             42
HETNAM     BAZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC
FORMUL      BAZ    C17 H16 N8 Zn1 2+

RESIDUE   BB1     54
CONECT      C2     4 C3   N1   H21  H22
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     3 C3   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   C11  H5
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      N1     3 C2   C1   O2
CONECT      C1     3 N1   O1   H1
CONECT      O1     1 C1
CONECT      O2     2 N1   H2
CONECT      C6     3 C5   N3   O4
CONECT      N3     3 C6   C16  C15
CONECT      C16    4 N3  H161 H162 H163
CONECT      C15    4 N3  H151 H152 H153
CONECT      O4     1 C6
CONECT      C11    4 C5   C12  C13  C14
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C11 H141 H142 H143
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H1     1 C1
CONECT      H2     1 O2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    BB1             54
HETSYN     BB1 BB-3497
HETNAM     BB1 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIME
HETNAM   2 BB1 THYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE
FORMUL      BB1    C16 H31 N3 O4

RESIDUE   BB2     62
CONECT      C5     4 C3   C6   H51  H52
CONECT      C3     3 C5   O4   N1
CONECT      O4     1 C3
CONECT      N1     3 C3   O2   HN1
CONECT      O2     2 N1   HO2
CONECT      C6     4 C5   C12  C7   H6
CONECT      C12    3 C6   O13  N14
CONECT      O13    1 C12
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      N14    3 C12  C15  H14
CONECT      C15    4 N14  C16  C19  H15
CONECT      C16    4 C15  C18  C17  H16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C17    4 C16 H171 H172 H173
CONECT      C19    3 C15  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C23
CONECT      C22    4 N21  C25  C26  H22
CONECT      C23    4 N21  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C22  C24 H251 H252
CONECT      C26    4 C22  O27 H261 H262
CONECT      O27    2 C26  H27
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N1
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H14    1 N14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 O27
END   
HET    BB2             62
HETSYN     BB2 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-
HETSYN   2 BB2 HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-
HETSYN   3 BB2 AMIDE
HETNAM     BB2 ACTINONIN
FORMUL      BB2    C19 H35 N3 O5

RESIDUE   BB3     45
CONECT     BR22    1 C13
CONECT      C13    3BR22  C14  C12
CONECT      C14    3 C13  O20  C15
CONECT      O20    2 C14  H20
CONECT      C15    3 C14 BR21  C16
CONECT     BR21    1 C15
CONECT      C16    3 C15  C11  H16
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C03
CONECT      C03    3 C11  O19  C9
CONECT      O19    1 C03
CONECT      C9     3 C03  C8   C5
CONECT      C8     3 C9   C17  O7
CONECT      C17    4 C8   C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   O7   C3
CONECT      O7     2 C8   C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   S01
CONECT      C1     3 C6   C2   H1
CONECT      S01    4 C2   O01  O02  N01
CONECT      O01    1 S01
CONECT      O02    1 S01
CONECT      N01    3 S01  C01  C02
CONECT      C01    4 N01 H011 H012 H013
CONECT      C02    4 N01 H021 H022 H023
CONECT      H20    1 O20
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H023    1 C02
END   
HET    BB3             45
HETNAM     BB3 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-
HETNAM   2 BB3 SULFONIC ACID DIMETHYLAMIDE
FORMUL      BB3    C19 H17 Br2 N1 O5 S1

RESIDUE   BBA     56
CONECT      C8     4 C9   C1   H81  H82
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  C15
CONECT      C15    3 C12  N16  N17
CONECT      N16    3 C15 HG11 HG12
CONECT      N17    2 C15  HG2
CONECT      C18    4 C19  C5  H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  C25
CONECT      C25    3 C22  N26  N27
CONECT      N26    3 C25 HG31 HG32
CONECT      N27    2 C25  HG4
CONECT      C1     4 C8   C2   C6   H1
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C    H31  H32
CONECT      C      4 C3   C4   H1A  H2
CONECT      C4     4 C    C5   H41  H42
CONECT      C5     4 C18  C4   C6   H5
CONECT      C6     3 C1   C5   O7
CONECT      O7     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HG11    1 N16
CONECT     HG12    1 N16
CONECT      HG2    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HG31    1 N26
CONECT     HG32    1 N26
CONECT      HG4    1 N27
CONECT      H1     1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1A    1 C
CONECT      H2     1 C
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
END   
HET    BBA             56
HETSYN     BBA BIS-BENZAMIDINE
HETNAM     BBA 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE
FORMUL      BBA    C23 H28 N4 O1

RESIDUE   BBB     51
CONECT      OAC    2 CAN  HAC
CONECT      CAN    4 OAC  CAO HAN1 HAN2
CONECT      CAO    4 CAN  OAT HAO1 HAO2
CONECT      OAT    2 CAO  CAR
CONECT      CAR    4 OAT  NBC HAR1 HAR2
CONECT      NBC    3 CAR  CBB  CAY
CONECT      CBB    3 NBC  OAB  NAS
CONECT      OAB    1 CBB
CONECT      NAS    3 CBB  CBA  HAS
CONECT      CBA    3 NAS  OAA  CAZ
CONECT      OAA    1 CBA
CONECT      CAY    3 NBC  CAZ  OAD
CONECT      CAZ    3 CBA  CAY  CAQ
CONECT      CAQ    4 CAZ  CAW HAQ1 HAQ2
CONECT      CAW    3 CAQ  CAK  CAM
CONECT      CAK    3 CAW  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAX  HAL
CONECT      CAM    3 CAW  CAX  HAM
CONECT      CAX    3 CAL  CAM  OAU
CONECT      OAU    2 CAX  CAP
CONECT      CAP    4 OAU  CAV HAP1 HAP2
CONECT      CAV    3 CAP  CAJ  CAI
CONECT      CAJ    3 CAV  CAG  HAJ
CONECT      CAG    3 CAJ  CAE  HAG
CONECT      CAE    3 CAG  CAF  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAI    3 CAV  CAF  HAI
CONECT      OAD    2 CAY  HAD
CONECT      HAC    1 OAC
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAS    1 NAS
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAD    1 OAD
END   
HET    BBB             51
HETNAM     BBB 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-H
HETNAM   2 BBB YDROXYPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      BBB    C21 H22 N2 O6

RESIDUE   BBC     28
CONECT      N      2 CA   HN
CONECT      CA     3 N    CB   C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     3 CB   C05  O12
CONECT      C05    4 SG   C08 H051 H052
CONECT      C      4 CA   O    H1   H2
CONECT      O      2 C    HO
CONECT      C08    4 C05  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  N11 H101 H102
CONECT      N11    3 C10 H111 H112
CONECT      O12    1 SG
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HO     1 O
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    BBC             28
HETNAM     BBC 3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL
FORMUL      BBC    C7 H16 N2 O2 S1

RESIDUE   BBH     50
CONECT      C1     3 C2   C6   S9
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4  HC31
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C1   C5  HC61
CONECT      O7     2 C4   C8
CONECT      C8     4 O7  HC81 HC82 HC83
CONECT      S9     4 C1   O10  O11  N12
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      N12    3 S9   C13  C17
CONECT      C13    4 N12  C14  C   H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  N16  O18
CONECT      N16    3 C15  C17  C7
CONECT      C17    4 N12  N16 H171 H172
CONECT      O18    1 C15
CONECT      C      3 C13  NA   OB
CONECT      NA     3 C    OA   HNA
CONECT      OA     2 NA   HOA
CONECT      OB     1 C
CONECT      C7     4 N16  C11 HC71 HC72
CONECT      C9     3 C10  C18 HC91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C7   C10  C12
CONECT      C12    3 C11  C16 H121
CONECT      C16    3 C12  C18 H161
CONECT      C18    3 C9   C16 H181
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HNA    1 NA
CONECT      HOA    1 OA
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H181    1 C18
END   
HET    BBH             50
HETNAM     BBH 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-
HETNAM   2 BBH PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE
FORMUL      BBH    C19 H21 N3 O6 S1

RESIDUE   BBL     29
CONECT      OG2    2 CB2  HG2
CONECT      CB2    3 OG2  OG1  CA
CONECT      OG1    1 CB2
CONECT      CA     4 CB2  CBZ  N    HA
CONECT      CBZ    4 CA  HBZ1 HBZ2 HBZ3
CONECT      N      3 CA   C    HN
CONECT      C      3 N    O    OEZ
CONECT      O      1 C
CONECT      OEZ    2 C    CB
CONECT      CB     4 OEZ  CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      HG2    1 OG2
CONECT      HA     1 CA
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HBZ3    1 CBZ
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    BBL             29
HETSYN     BBL N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE
HETNAM     BBL N-[(BENZYLOXY)CARBONYL]-L-ALANINE
FORMUL      BBL    C11 H13 N1 O4

RESIDUE   BBM     40
CONECT      O1     1 C7
CONECT      C7     3 O1   N2   C8
CONECT      N2     3 C7   O4   HN2
CONECT      O4     2 N2   C15
CONECT      C15    4 O4   C16 H151 H152
CONECT      C16    4 C15  C17  O2   H16
CONECT      C17    4 C16  O3  H171 H172
CONECT      O3     2 C17  HO3
CONECT      O2     2 C16  HO2
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   BR   C11
CONECT      BR     1 C10
CONECT      C11    3 C10  F1   C12
CONECT      F1     1 C11
CONECT      C12    3 C11  F2   C13
CONECT      F2     1 C12
CONECT      C13    3 C8   C12  N
CONECT      N      3 C13  C3   HN
CONECT      C3     3 N    C26  C4
CONECT      C26    3 C3   F3   C1
CONECT      F3     1 C26
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   I    C1
CONECT      I      1 C6
CONECT      C1     3 C26  C6   H1
CONECT      HN2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
END   
HET    BBM             40
HETNAM     BBM 5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLU
HETNAM   2 BBM ORO-4-IODOPHENYL)AMINO]BENZAMIDE
FORMUL      BBM    C16 H13 Br1 F3 I1 N2 O4

RESIDUE   BBS     28
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   C4   CG
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   H41  H42  H43
CONECT      CD2    3 CE2  CG   HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  S
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG   HD1
CONECT      CG     3 C2   CD2  CD1
CONECT      S      4 CZ   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HO3    1 O3
END   
HET    BBS             28
HETNAM     BBS 4-TERT-BUTYLBENZENESULFONIC ACID
FORMUL      BBS    C10 H14 O3 S1

RESIDUE   BBT     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     2 C2   HO2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   NP1  CG
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      NP1    3 C5   CP2  CP6
CONECT      CP2    4 NP1  CP3 HP21 HP22
CONECT      CP3    4 CP2  CP4 HP31 HP32
CONECT      CP4    4 CP3  CP5  CP7  HP4
CONECT      CP5    4 CP4  CP6 HP51 HP52
CONECT      CP6    4 NP1  CP5 HP61 HP62
CONECT      CP7    4 CP4  CP8 HP71 HP72
CONECT      CP8    4 CP7  OP9 HP81 HP82
CONECT      OP9    2 CP8  HO9
CONECT      CG     3 C5   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HO2    1 O2
CONECT      H3     1 N3
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT      HP4    1 CP4
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT      HO9    1 OP9
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    BBT             45
HETNAM     BBT 2-HYDROXY-5-[4-(2-HYDROXY-ETHYL)-PIPERIDIN-1-YL]-5-PHEN
HETNAM   2 BBT YL-1H-PYRIMIDINE-4,6-DIONE
FORMUL      BBT    C17 H21 N3 O4

RESIDUE   BBU     14
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    BBU             14
HETNAM     BBU 1-BROMOBUTANE
FORMUL      BBU    C4 H9 Br1

RESIDUE   BBX      8
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    BBX              8
HETNAM     BBX 1-BROMOETHANE
FORMUL      BBX    C2 H5 Br1

RESIDUE   BBZ     63
CONECT      C      3 C2   C4   N
CONECT      C1     3 C3   C5   C6
CONECT      C2     3 C    C3   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 C    C5   H4
CONECT      C5     3 C1   C4   H5
CONECT      N      3 C    CN1  CN2
CONECT      C6     3 C1   N1   N2
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      N1     2 C6   C7
CONECT      N2     3 C6   C8   HN2
CONECT      C13    3 C11  N3   N4
CONECT      C14    3 C15  N3   C19
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N5
CONECT      N3     2 C13  C14
CONECT      N4     3 C13  C15  HN4
CONECT      C19    3 C14  C18  H19
CONECT      N5     3 C18  C20  C23
CONECT      N6     3 C21  C22  C24
CONECT      C20    4 N5   C21 H201 H202
CONECT      C21    4 N6   C20 H211 H212
CONECT      C22    4 N6   C23 H221 H222
CONECT      C23    4 N5   C22 H231 H232
CONECT      C24    4 N6  H241 H242 H243
CONECT      CN1    4 N   HN11 HN12 HN13
CONECT      CN2    4 N   HN21 HN22 HN23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HN11    1 CN1
CONECT     HN12    1 CN1
CONECT     HN13    1 CN1
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
END   
HET    BBZ             63
HETNAM     BBZ 2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2
HETNAM   2 BBZ ,5'-BI-BENZIMIDAZOLE
FORMUL      BBZ    C27 H29 N7

RESIDUE    BC     43
CONECT      C1     3 C2   CEC  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C4B  CEC
CONECT      C4B    3 C4A  C5   C8A
CONECT      C5     3 C4B  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C4B  C8   C8B
CONECT      C8B    3 C8A  C9   CEB
CONECT      C9     3 C8B  C10  H9
CONECT      C10    3 C9   CAA  H10
CONECT      CAA    3 C10  C11  CEA
CONECT      C11    4 CAA  O11  C12  H11
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13 HO13
CONECT      C14    4 C13  CEA H141 H142
CONECT      CEA    3 CAA  C14  CEB
CONECT      CEB    3 C8B  CEA  CEC
CONECT      CEC    3 C1   C4A  CEB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    BC              43
HETNAM     BC  BENZO[G]CHRYSENE
FORMUL      BC     C22 H18 O3

RESIDUE   BC1     42
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   N1   H4   H5
CONECT      N1     3 C3   C4   H6
CONECT      C4     3 N1   O3   C5
CONECT      O3     1 C4
CONECT      C5     4 C4   C6   C7   C14
CONECT      C6     2 C5   N2
CONECT      N2     1 C6
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C7   C11  N3
CONECT      N3     3 C12  C13  C19
CONECT      C13    3 N3   C14  C18
CONECT      C14    3 C5   C13  C15
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C13  C17  H14
CONECT      C19    4 N3   H15  H16  H17
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 N1
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
END   
HET    BC1             42
HETNAM     BC1 3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONY
HETNAM   2 BC1 L]AMINO}PROPANOIC ACID
FORMUL      BC1    C19 H17 N3 O3

RESIDUE   BCA     97
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1D
CONECT      C1D    4 N9A  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2A
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      O7A    1 P3D
CONECT      O8A    2 P3D HOA8
CONECT      O9A    2 P3D HOA9
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5D    4 C4D  O5D H51A H52A
CONECT      O5D    2 C5D  P1A
CONECT      P1A    4 O5D  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1B
CONECT      C1B    3 S1P  O1B  C2B
CONECT      O1B    1 C1B
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  O2B  C6B
CONECT      O2B    2 C5B HO2B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C2B  C6B  H7B
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2A    1 O2D
CONECT      H3D    1 C3D
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4D    1 C4D
CONECT     H51A    1 C5D
CONECT     H52A    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HO2B    1 O2B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
END   
HET    BCA             97
HETNAM     BCA 4-HYDROXYBENZOYL COENZYME A
FORMUL      BCA    C28 H40 N7 O18 P3 S1

RESIDUE   BCB    138
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  OBB  CBB
CONECT      OBB    1 CAB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    4 C1C  C3C  CMC  H2C
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC HAC1
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT      H2C    1 C2C
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BCB            138
HETNAM     BCB BACTERIOCHLOROPHYLL B
FORMUL      BCB    C55 H72 Mg1 N4 O6 2+

RESIDUE   BCC     40
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   N2   C10
CONECT      C9     3 C8   O2   N1
CONECT      O2     1 C9
CONECT      N1     3 C2   C5   C9
CONECT      N2     3 C8  HN21 HN22
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    BCC             40
HETNAM     BCC 6-AMINO-6-BENZYL-5-OXO-OCTAHYDRO-INDOLIZINE-3-CARBALDEH
HETNAM   2 BCC YDE
FORMUL      BCC    C16 H20 N2 O2

RESIDUE   BCD    147
CONECT      C11    4 C21  O51  O47  H11
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21 HO21
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  C12
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61 HO61
CONECT      C12    4 O41  C22  O52  H12
CONECT      C22    4 C12  O22  C32  H22
CONECT      O22    2 C22 HO22
CONECT      C32    4 C22  O32  C42  H32
CONECT      O32    2 C32 HO32
CONECT      C42    4 C32  O42  C52  H42
CONECT      O42    2 C42  C13
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C12  C52
CONECT      C62    4 C52  O62 H621 H622
CONECT      O62    2 C62 HO62
CONECT      C13    4 O42  C23  O53  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 HO23
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33 HO33
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C43  C14
CONECT      C53    4 C43  O53  C63  H53
CONECT      O53    2 C13  C53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O63    2 C63 HO63
CONECT      C14    4 O43  C24  O54  H14
CONECT      C24    4 C14  O24  C34  H24
CONECT      O24    2 C24 HO24
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34 HO34
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44  C15
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  O64 H641 H642
CONECT      O64    2 C64 HO64
CONECT      C15    4 O44  C25  O55  H15
CONECT      C25    4 C15  O25  C35  H25
CONECT      O25    2 C25 HO25
CONECT      C35    4 C25  O35  C45  H35
CONECT      O35    2 C35 HO35
CONECT      C45    4 C35  O45  C55  H45
CONECT      O45    2 C45  C16
CONECT      C55    4 C45  O55  C65  H55
CONECT      O55    2 C15  C55
CONECT      C65    4 C55  O65 H651 H652
CONECT      O65    2 C65 HO65
CONECT      C16    4 O45  C26  O56  H16
CONECT      C26    4 C16  O26  C36  H26
CONECT      O26    2 C26 HO26
CONECT      C36    4 C26  O36  C46  H36
CONECT      O36    2 C36 HO36
CONECT      C46    4 C36  O46  C56  H46
CONECT      O46    2 C46  C17
CONECT      C56    4 C46  O56  C66  H56
CONECT      O56    2 C16  C56
CONECT      C66    4 C56  O66 H661 H662
CONECT      O66    2 C66 HO66
CONECT      C17    4 O46  C27  O57  H17
CONECT      C27    4 C17  O27  C37  H27
CONECT      O27    2 C27 HO27
CONECT      C37    4 C27  O37  C47  H37
CONECT      O37    2 C37 HO37
CONECT      C47    4 C37  O47  C57  H47
CONECT      O47    2 C11  C47
CONECT      C57    4 C47  O57  C67  H57
CONECT      O57    2 C17  C57
CONECT      C67    4 C57  O67 H671 H672
CONECT      O67    2 C67 HO67
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     HO62    1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H43    1 C43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     HO63    1 O63
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     HO24    1 O24
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H44    1 C44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     HO64    1 O64
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT     HO25    1 O25
CONECT      H35    1 C35
CONECT     HO35    1 O35
CONECT      H45    1 C45
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     HO65    1 O65
CONECT      H16    1 C16
CONECT      H26    1 C26
CONECT     HO26    1 O26
CONECT      H36    1 C36
CONECT     HO36    1 O36
CONECT      H46    1 C46
CONECT      H56    1 C56
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     HO66    1 O66
CONECT      H17    1 C17
CONECT      H27    1 C27
CONECT     HO27    1 O27
CONECT      H37    1 C37
CONECT     HO37    1 O37
CONECT      H47    1 C47
CONECT      H57    1 C57
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     HO67    1 O67
END   
HET    BCD            147
HETSYN     BCD CYCLO-HEPTA-AMYLOSE
HETNAM     BCD BETA-CYCLODEXTRIN
FORMUL      BCD    C42 H70 O35

RESIDUE   BCG     40
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   C15  H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C1   C6   H71  H72
CONECT      C8     3 C9   O1   O2
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C2   O3   O4
CONECT      C16    4 N1  H161 H162 H163
CONECT      N1     3 C1   C5   C16
CONECT      O1     2 C3   C8
CONECT      O2     1 C8
CONECT      O3     2 C15  HO3
CONECT      O4     1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HO3    1 O3
END   
HET    BCG             40
HETSYN     BCG BENZOYLECGONINE
HETNAM     BCG 3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CAR
HETNAM   2 BCG BOXYLIC ACID
FORMUL      BCG    C16 H19 N1 O4

RESIDUE   BCH     32
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    3 C19  O12  S17
CONECT      O12    1 C18
CONECT      S17    2 C18  C16
CONECT      C16    4 S17  C15 H161 H162
CONECT      C15    4 C16  N14 H151 H152
CONECT      N14    4 C15  C13  C22  C11
CONECT      C13    4 N14 H131 H132 H133
CONECT      C22    4 N14 H221 H222 H223
CONECT      C11    4 N14 H111 H112 H113
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    BCH             32
HETSYN     BCH BUTYRYLTHIOCHOLINE
HETNAM     BCH 2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM
FORMUL      BCH    C9 H20 N1 O1 S1 1+

RESIDUE   BCL    140
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  OBB  CBB
CONECT      OBB    1 CAB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    4 C1C  C3C  CMC  H2C
CONECT      C3C    4 C2C  C4C  CAC  H3C
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BCL            140
HETNAM     BCL BACTERIOCHLOROPHYLL A
FORMUL      BCL    C55 H74 Mg1 N4 O6 2+

RESIDUE   BCM     39
CONECT      C5A    3 C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     4 C5   O6   N10  C7
CONECT      O6     2 C6   HO6
CONECT      N10    3 C6   C9   H10
CONECT      C9     3 N10  O9   C1
CONECT      O9     1 C9
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O2   H31  H32
CONECT      O2     2 C3   C1
CONECT      C1     4 C9   O2   N8   C1A
CONECT      N8     3 C1   C7   HN8
CONECT      C7     3 C6   N8   O7
CONECT      O7     1 C7
CONECT      C1A    4 C1   O1A  C2A  H1A
CONECT      O1A    2 C1A  H1O
CONECT      C2A    4 C1A  C2B  O2A  C3A
CONECT      C2B    4 C2A  HB1  HB2  HB3
CONECT      O2A    2 C2A  H2O
CONECT      C3A    4 C2A  O3A  HA1  HA2
CONECT      O3A    2 C3A  H3O
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      HO6    1 O6
CONECT      H10    1 N10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN8    1 N8
CONECT      H1A    1 C1A
CONECT      H1O    1 O1A
CONECT      HB1    1 C2B
CONECT      HB2    1 C2B
CONECT      HB3    1 C2B
CONECT      H2O    1 O2A
CONECT      HA1    1 C3A
CONECT      HA2    1 C3A
CONECT      H3O    1 O3A
END   
HET    BCM             39
HETNAM     BCM BICYCLOMYCIN
FORMUL      BCM    C12 H18 N2 O7

RESIDUE   BCN     24
CONECT      N1     3 C1   C3   C5
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     3 C1   O21  O22
CONECT      O21    1 C2
CONECT      O22    2 C2   HO2
CONECT      C3     4 N1   C4   H31  H32
CONECT      C4     4 C3   O4   H41  H42
CONECT      O4     2 C4   HO4
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O22
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    BCN             24
HETNAM     BCN BICINE
FORMUL      BCN    C6 H13 N1 O4

RESIDUE   BCP     13
CONECT      CL     1 C6
CONECT      C6     3 CL   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   BR   N3
CONECT      BR     1 C2
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C2   C4
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      H7     1 N7
CONECT      H8     1 C8
END   
HET    BCP             13
HETNAM     BCP 2-BROMO-6-CHLORO-PURINE
FORMUL      BCP    C5 H2 Br1 Cl1 N4

RESIDUE   BCQ     87
CONECT      N3     3 C2   C4   C1
CONECT      O6     2 C3   C5
CONECT      C2     4 N3   C3   H21  H22
CONECT      C3     4 O6   C2   H31  H32
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 O6   C4   H51  H52
CONECT      C1     3 N3   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   CA   HN
CONECT      CA     4 N    C    C03  HA
CONECT      O      1 C
CONECT      C      3 CA   O    N2
CONECT      C03    4 CA   S04 H031 H032
CONECT      C09    4 S04  C12 H091 H092
CONECT      S04    4 C03  C09  O05  O06
CONECT      C12    3 C09  C16  C13
CONECT      C16    4 C12  C18  O15  H16
CONECT      C13    3 C12  C17  N14
CONECT      C18    4 C16 H181 H182 H183
CONECT      C17    4 C13 H171 H172 H173
CONECT      N14    3 C13  O15 HN14
CONECT      O15    2 C16  N14
CONECT      O05    1 S04
CONECT      O06    1 S04
CONECT      N2     3 C    CA2  HN2
CONECT      CA2    4 N2   CB2  CT   HA2
CONECT      CB2    4 CA2  CB8 HB21 HB22
CONECT      CG2    3 CD1  CD2  CB8
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CB8    4 CB2  CG2 HB81 HB82
CONECT      C7A    4 CT   S1  H7A1 H7A2
CONECT      CT     4 CA2  C7A  HT1  HT2
CONECT      C4A    3 C3A  C5A  S1
CONECT      C1A    3 C2A  C6A  H1A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C4A  C2A  H3A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      S1     4 C7A  C4A  O1A  O2
CONECT      O1A    1 S1
CONECT      O2     1 S1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     HN14    1 N14
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     HB81    1 CB8
CONECT     HB82    1 CB8
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
END   
HET    BCQ             87
HETNAM     BCQ N-[(1R)-1-[({[(5S)-3,5-DIMETHYL-2,5-DIHYDROISOXAZOL-4-Y
HETNAM   2 BCQ L]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1-[2-
HETNAM   3 BCQ (PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE-4-C
HETNAM   4 BCQ ARBOXAMIDE
FORMUL      BCQ    C31 H42 N4 O8 S2

RESIDUE   BCR     96
CONECT      C1     4 C2   C6   C31  C32
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     3 C4   C6   C33
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  C34
CONECT      C10    3 C9   C11 H10C
CONECT      C11    3 C10  C12 H11C
CONECT      C33    4 C5  H331 H332 H333
CONECT      C31    4 C1  H311 H312 H313
CONECT      C32    4 C1  H321 H322 H323
CONECT      C34    4 C9  H341 H342 H343
CONECT      C12    3 C11  C13 H12C
CONECT      C13    3 C12  C14  C35
CONECT      C14    3 C13  C15 H14C
CONECT      C15    3 C14  C16 H15C
CONECT      C16    3 C15  C17 H16C
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19  C36
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C19  C21 H20C
CONECT      C21    3 C20  C22 H21C
CONECT      C22    3 C21  C23  C37
CONECT      C23    3 C22  C24 H23C
CONECT      C24    3 C23  C25 H24C
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  C38
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29  C39  C40
CONECT      C35    4 C13 H351 H352 H353
CONECT      C36    4 C18 H361 H362 H363
CONECT      C37    4 C22 H371 H372 H373
CONECT      C38    4 C26 H381 H382 H383
CONECT      C39    4 C30 H391 H392 H393
CONECT      C40    4 C30 H401 H402 H403
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     H10C    1 C10
CONECT     H11C    1 C11
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H12C    1 C12
CONECT     H14C    1 C14
CONECT     H15C    1 C15
CONECT     H16C    1 C16
CONECT     H17C    1 C17
CONECT     H19C    1 C19
CONECT     H20C    1 C20
CONECT     H21C    1 C21
CONECT     H23C    1 C23
CONECT     H24C    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    BCR             96
HETNAM     BCR BETA-CAROTENE
FORMUL      BCR    C40 H56

RESIDUE   BCS     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD2  HD3
CONECT      CE     3 CD   CZ1  CZ2
CONECT      CZ1    3 CE   CT1  HZ1
CONECT      CZ2    3 CE   CT2  HZ2
CONECT      CT1    3 CZ1  CH   HT1
CONECT      CT2    3 CZ2  CH   HT2
CONECT      CH     3 CT1  CT2  HH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HT1    1 CT1
CONECT      HT2    1 CT2
CONECT      HH     1 CH
CONECT      HXT    1 OXT
END   
HET    BCS             27
HETNAM     BCS BENZYLCYSTEINE
FORMUL      BCS    C10 H13 N1 O2 S1

RESIDUE   BCT      5
CONECT      C      3 O1   O2   O3
CONECT      O1     1 C
CONECT      O2     1 C
CONECT      O3     2 C    HO3
CONECT      HO3    1 O3
END   
HET    BCT              5
HETNAM     BCT BICARBONATE ION
FORMUL      BCT    C1 H1 O3 1-

RESIDUE   BCV     47
CONECT      N14    3 C2  H141 H142
CONECT      C2     4 N14  C1   C3   H2
CONECT      C1     3 C2   O19  O20
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   O15  N11
CONECT      O15    1 C10
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C16  C13  H12
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  H17
CONECT      C13    3 C12  O18  N29
CONECT      O18    1 C13
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      C32    4 C30  C37  C33  H32
CONECT      C37    4 C32  C33 H371 H372
CONECT      C33    4 C32  C37 H331 H332
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H2     1 C2
CONECT      H20    1 O20
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 S17
CONECT      H29    1 N29
CONECT      H30    1 C30
xxCONECT      H43    1 O43
CONECT      H32    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    BCV             47
HETNAM     BCV D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-CYCLOPROPYLGLYCINE
FORMUL      BCV    C14 H23 N3 O6 S1

RESIDUE   BCX     17
CONECT      N      3 CC   H    H2
CONECT      CC     4 N    CA   HC1  HC2
CONECT      CA     4 CC   C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    BCX             17
HETNAM     BCX BETA-3-CYSTEINE
FORMUL      BCX    C4 H9 N1 O2 S1

RESIDUE   BCY     29
CONECT      N      3 C2   HN1  HN2
CONECT      N2     3 N3   C1   C8
CONECT      N3     3 N2   C4   C6
CONECT      O1     1 C1
CONECT      CB     4 C2   HB1  HB2  HB3
CONECT      C1     3 N2   O1   C2
CONECT      C2     4 N    CB   C1   C3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N3   C3   H41  H42
CONECT      C6     4 N3   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 N2   C7   C9   H8
CONECT      C9     3 C8   O2   H9
CONECT      O2     1 C9
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    BCY             29
HETNAM     BCY CARBOXYAMINO[4.3.0]BICYCLO1,6-DIAZANONAN-2-ONE
FORMUL      BCY    C9 H15 N3 O2

RESIDUE   BCZ     51
CONECT      C2     4 N25  C3   C1   H21
CONECT      N25    3 C2   C26 H251
CONECT      C26    3 N25  N30  N27
CONECT      N30    2 C26 H301
CONECT      N27    3 C26 H271 H272
CONECT      C3     4 C2   C10  C4   H31
CONECT      C10    4 C3   C24  N11 H101
CONECT      C24    4 C10  C37  C36 H241
CONECT      C37    4 C24  C38 H371 H372
CONECT      C38    4 C37 H381 H382 H383
CONECT      C36    4 C24  C39 H361 H362
CONECT      C39    4 C36 H391 H392 H393
CONECT      N11    3 C10  C13 H111
CONECT      C13    3 N11  C15  O14
CONECT      C15    4 C13 H151 H152 H153
CONECT      O14    1 C13
CONECT      C4     4 C3   O9   C5   H41
CONECT      O9     2 C4  HO91
CONECT      C5     4 C4   C6   C1   H51
CONECT      C6     3 C5   O8   O7
CONECT      O8     1 C6
CONECT      O7     2 C6  HO71
CONECT      C1     4 C2   C5   H11  H12
CONECT      H21    1 C2
CONECT     H251    1 N25
CONECT     H301    1 N30
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H31    1 C3
CONECT     H101    1 C10
CONECT     H241    1 C24
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H111    1 N11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H41    1 C4
CONECT     HO91    1 O9
CONECT      H51    1 C5
CONECT     HO71    1 O7
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    BCZ             51
HETSYN     BCZ BCX-1812
HETNAM     BCZ 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-C
HETNAM   2 BCZ YCLOPENTANECARBOXYLIC ACID
FORMUL      BCZ    C15 H28 N4 O4

RESIDUE   BD1     20
CONECT      C1     3 C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C7
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   C7
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 O3   O4   O1   H7
CONECT      O1     2 C7   HA
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HA     1 O1
END   
HET    BD1             20
HETNAM     BD1 3A,4,7,7A-TETRAHYDRO-BENZO [1,3] DIOXOL-2-ONE
FORMUL      BD1    C7 H10 O3

RESIDUE   BD2     61
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C8   HN8
CONECT      C8     4 N8   C9   C14  H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 C8   N13 H141 H142
CONECT      O9     2 C9   C15
CONECT      C15    3 O9   O15  C16
CONECT      O15    1 C15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  O22  C23
CONECT      O22    1 C22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  O28
CONECT      O28    2 C28  H28
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 O28
END   
HET    BD2             61
HETSYN     BD2 BALANOL ANALOG 2
HETNAM     BD2 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZ
HETNAM   2 BD2 OYL)BENZOATE
FORMUL      BD2    C27 H26 N2 O6

RESIDUE   BD4     43
CONECT      O23    1 C20
CONECT      C20    3 O23  N21  C12
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  O24  C13
CONECT      O24    1 C22
CONECT      C13    3 C22  C12  C9
CONECT      C12    3 C20  C13  C11
CONECT      C11    3 C12  C15  C10
CONECT      C15    4 C11 H151 H152 H153
CONECT      C10    3 C11  C8   H10
CONECT      C8     3 C10  C9   N7
CONECT      C9     3 C13  C8   C5
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C14  C2
CONECT      C14    4 C1  H141 H142 H143
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   N7
CONECT      N7     3 C8   C4   C16
CONECT      C16    4 N7   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18 H191 H192
CONECT      H21    1 N21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    BD4             43
HETNAM     BD4 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1
HETNAM   2 BD4 ,3(2H,6H)-DIONE
FORMUL      BD4    C19 H19 N3 O2

RESIDUE   BDA    150
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12  H12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1B
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3B
CONECT      N3'    4 C3'  C7' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C7'    4 N3'  C8' H7'1 H7'2
CONECT      C8'    3 C7'  C9A  C9B
CONECT      C9A    3 C8'  C1A  H9A
CONECT      C9B    3 C8'  C1C  H9B
CONECT      C1B    3 C2B  CK'  H1'
CONECT      C2B    3 C1B  C3B  H2'
CONECT      C3B    3 C2B  C4B  H3'
CONECT      C4B    3 C3B  O4B  C5B
CONECT      O4B    2 C4B  CL'
CONECT      C5B    3 C4B  C6B  CK'
CONECT      C6B    3 C5B  O6'  C7B
CONECT      O6'    1 C6B
CONECT      C7B    3 C6B  C8B  CI'
CONECT      C8B    3 C7B  O8'  C9'
CONECT      O8'    2 C8B HO8'
CONECT      C9'    3 C8B  CA'  CG'
CONECT      CA'    4 C9'  OA'  CB' H10'
CONECT      OA'    2 CA'  C1D
CONECT      CB'    4 CA'  CC' HL'1 HL'2
CONECT      CC'    4 CB'  OC'  CD'  CF'
CONECT      OC'    2 CC' H12'
CONECT      CD'    3 CC'  OD'  CE'
CONECT      OD'    1 CD'
CONECT      CE'    4 CD' HK'1 HK'2 HK'3
CONECT      CF'    4 CC'  CG' HJ'1 HJ'2
CONECT      CG'    3 C9'  CF'  CH'
CONECT      CH'    3 CG'  OH'  CI'
CONECT      OH'    2 CH' H17'
CONECT      CI'    3 C7B  CH'  CJ'
CONECT      CJ'    3 CI'  OJ'  CK'
CONECT      OJ'    1 CJ'
CONECT      CK'    3 C1B  C5B  CJ'
CONECT      CL'    4 O4B HI'1 HI'2 HI'3
CONECT      C1D    4 OA'  C2D  O5D  H1D
CONECT      C2D    4 C1D  C3D  H2B  H2D
CONECT      C3D    4 C2D  N3D  C4D  H3D
CONECT      N3D    4 C3D  C7D  HNB  HND
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C4D HO4A
CONECT      C5D    4 C4D  O5D  C6D  H5D
CONECT      O5D    2 C1D  C5D
CONECT      C6D    4 C5D  H6B  H6D  H6E
CONECT      C7D    4 N3D  C8D  H7B  H7D
CONECT      C8D    3 C7D  C1A  C1C
CONECT      C1A    3 C9A  C8D H9A'
CONECT      C1C    3 C9B  C8D H9B'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1B    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3B    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H9A    1 C9A
CONECT      H9B    1 C9B
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H3'    1 C3B
CONECT     HO8'    1 O8'
CONECT     H10'    1 CA'
CONECT     HL'1    1 CB'
CONECT     HL'2    1 CB'
CONECT     H12'    1 OC'
CONECT     HK'1    1 CE'
CONECT     HK'2    1 CE'
CONECT     HK'3    1 CE'
CONECT     HJ'1    1 CF'
CONECT     HJ'2    1 CF'
CONECT     H17'    1 OH'
CONECT     HI'1    1 CL'
CONECT     HI'2    1 CL'
CONECT     HI'3    1 CL'
CONECT      H1D    1 C1D
CONECT      H2B    1 C2D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      HNB    1 N3D
CONECT      HND    1 N3D
CONECT      H4D    1 C4D
CONECT     HO4A    1 O4D
CONECT      H5D    1 C5D
CONECT      H6B    1 C6D
CONECT      H6D    1 C6D
CONECT      H6E    1 C6D
CONECT      H7B    1 C7D
CONECT      H7D    1 C7D
CONECT     H9A'    1 C1A
CONECT     H9B'    1 C1C
END   
HET    BDA            150
HETSYN     BDA WP631
HETNAM     BDA 4-METHYLBENZYL-N-BIS[DAUNOMYCIN]
FORMUL      BDA    C62 H66 N2 O20 2+

RESIDUE   BDB     30
CONECT      B1     3 OB1  OB2  CP1
CONECT      OB1    2 B1  HO11
CONECT      OB2    2 B1  HO21
CONECT      CP1    3 B1   CP2  CP6
CONECT      CP2    3 CP1  CP3 HC21
CONECT      CP3    3 CP2  CP4 HC31
CONECT      CP4    3 CP3  CP5  CB1
CONECT      CP5    3 CP4  CP6 HC51
CONECT      CP6    3 CP1  CP5 HC61
CONECT      CB1    3 CP4  CB2  CB6
CONECT      CB2    3 CB1  CB3 HB21
CONECT      CB3    3 CB2  CB4 HB31
CONECT      CB4    3 CB3  CB5  B2
CONECT      CB5    3 CB4  CB6 HB51
CONECT      CB6    3 CB1  CB5 HB61
CONECT      B2     3 CB4  OH1  OH2
CONECT      OH1    2 B2  HH11
CONECT      OH2    2 B2  HH21
CONECT     HO11    1 OB1
CONECT     HO21    1 OB2
CONECT     HC21    1 CP2
CONECT     HC31    1 CP3
CONECT     HC51    1 CP5
CONECT     HC61    1 CP6
CONECT     HB21    1 CB2
CONECT     HB31    1 CB3
CONECT     HB51    1 CB5
CONECT     HB61    1 CB6
CONECT     HH11    1 OH1
CONECT     HH21    1 OH2
END   
HET    BDB             30
HETNAM     BDB 4,4'-BIPHENYLDIBORONIC ACID
FORMUL      BDB    C12 H12 B2 O4

RESIDUE   BDC    108
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C13  C11  N9
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C14    3 C5   C13  N10
CONECT      C13    3 C8   C9   C14
CONECT      C11    3 C9   C1   C12
CONECT      C12    3 C4   C11  N10
CONECT      N10    2 C14  C12
CONECT      N9     3 C9   CE1  H9
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      CE1    4 N9   CE2 HE11 HE12
CONECT      CE3    4 CE2  CE4 HE31 HE32
CONECT      CE2    4 CE1  CE3 HE21 HE22
CONECT      CE4    4 CE3  CF4 HE41 HE42
CONECT      ND1    3 CD1  CD2  HD1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      CF4    4 CE4  CF3 H4'1 H4'2
CONECT      CF3    4 CF4  CF2 H3'1 H3'2
CONECT      CF2    4 CF3  CF1 H2'1 H2'2
CONECT      CF1    4 CF2  N9' H1'1 H1'2
CONECT      N9'    3 CF1  C9'  H9'
CONECT      C5'    3 C6'  CE'  H5'
CONECT      C6'    3 C5'  C7'  H6'
CONECT      C7'    3 C6'  C8'  H7'
CONECT      C8'    3 C7'  CD'  H8'
CONECT      C9'    3 N9'  CD'  CB'
CONECT      C1'    3 C2'  CB'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  CC'  CB1
CONECT      CE'    3 C5'  CD'  NA'
CONECT      CD'    3 C8'  C9'  CE'
CONECT      CB'    3 C9'  C1'  CC'
CONECT      CC'    3 C4'  CB'  NA'
CONECT      NA'    2 CE'  CC'
CONECT      CB1    3 C4'  O1X  NB1
CONECT      O1X    1 CB1
CONECT      NB1    3 CB1  CB2 HD1'
CONECT      CB2    4 NB1  CB3 H'21 H'22
CONECT      CB3    4 CB2  NB2 H'31 H'32
CONECT      NB2    3 CB3  CB7  CB8
CONECT      CB7    4 NB2 H'71 H'72 H'73
CONECT      CB8    4 NB2 H'81 H'82 H'83
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 N9
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE41    1 CE4
CONECT     HE42    1 CE4
CONECT      HD1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
CONECT     H4'1    1 CF4
CONECT     H4'2    1 CF4
CONECT     H3'1    1 CF3
CONECT     H3'2    1 CF3
CONECT     H2'1    1 CF2
CONECT     H2'2    1 CF2
CONECT     H1'1    1 CF1
CONECT     H1'2    1 CF1
CONECT      H9'    1 N9'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H8'    1 C8'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HD1'    1 NB1
CONECT     H'21    1 CB2
CONECT     H'22    1 CB2
CONECT     H'31    1 CB3
CONECT     H'32    1 CB3
CONECT     H'71    1 CB7
CONECT     H'72    1 CB7
CONECT     H'73    1 CB7
CONECT     H'81    1 CB8
CONECT     H'82    1 CB8
CONECT     H'83    1 CB8
END   
HET    BDC            108
HETSYN     BDC BIS-DACA
HETNAM     BDC BIS-(9-OCTYLAMINO(2-DIMETHYLAMINOETHYL)ACRIDINE-4-CARBO
HETNAM   2 BDC XAMIDE
FORMUL      BDC    C44 H54 N8 O2

RESIDUE   BDD     39
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  BR  H121 H122
CONECT      BR     1 C12
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    BDD             39
HETNAM     BDD BROMO-DODECANOL
FORMUL      BDD    C12 H25 Br1 O1

RESIDUE   BDE     30
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  NAB  HAA
CONECT      NAB    2 CAA  CAC
CONECT      CAC    3 NAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAD  OAU  NAH
CONECT      OAU    1 CAG
CONECT      NAH    3 CAG  NAI  HAH
CONECT      NAI    2 NAH  CAJ
CONECT      CAJ    3 NAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  CAP
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL BRAT  CAN
CONECT     BRAT    1 CAM
CONECT      CAN    3 CAM  OAS  CAO
CONECT      OAS    2 CAN  HAS
CONECT      CAO    3 CAN BRAR  CAP
CONECT     BRAR    1 CAO
CONECT      CAP    3 CAK  CAO  OAQ
CONECT      OAQ    2 CAP  HAQ
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAH    1 NAH
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAS    1 OAS
CONECT      HAQ    1 OAQ
END   
HET    BDE             30
HETNAM     BDE N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NIC
HETNAM   2 BDE OTINOHYDRAZIDE
FORMUL      BDE    C13 H9 Br2 N3 O3

RESIDUE   BDF     24
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C2   C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    BDF             24
HETNAM     BDF BETA-D-FRUCTOPYRANOSE
FORMUL      BDF    C6 H12 O6

RESIDUE   BDG     26
CONECT      C5     4 O5   C4   C6   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   N6   H61  H62
CONECT      N6     3 C6  HN61 HN62
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    BDG             26
HETNAM     BDG O-2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE
FORMUL      BDG    C6 H14 N2 O4

RESIDUE   BDH     33
CONECT      O1     2 C4   HO1
CONECT      O2     1 C4
CONECT      O3     1 C3
CONECT      O4     1 C7
CONECT      O5     2 C7   HO5
CONECT      N1     3 C1  HN11 HN12
CONECT      N2     3 C3   C5   HN2
CONECT      C1     4 N1   C2   C4   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 O3   N2   C2
CONECT      C4     3 O1   O2   C1
CONECT      C5     4 N2   C7   CB   H5
CONECT      C7     3 O4   O5   C5
CONECT      CB     4 C5   CG   HB1  HB2
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
END   
HET    BDH             33
HETNAM     BDH L-BETA-ASPARTYLHISTIDINE
FORMUL      BDH    C10 H14 N4 O5

RESIDUE   BDI     27
CONECT      N1     2 C1   C3
CONECT      C1     3 N1   C6   N2
CONECT      C6     4 C1   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8  HC91 HC92 HC93
CONECT      N2     3 C1   C2   HN2
CONECT      C2     3 N2   C4   C3
CONECT      C4     3 C2   N5   O3
CONECT      N5     3 C4   N4   HN5
CONECT      N4     3 N5   C5   HN4
CONECT      C5     3 N4   O1   C3
CONECT      O1     1 C5
CONECT      C3     3 N1   C2   C5
CONECT      O3     1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT      HN2    1 N2
CONECT      HN5    1 N5
CONECT      HN4    1 N4
END   
HET    BDI             27
HETNAM     BDI 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIO
HETNAM   2 BDI NE
FORMUL      BDI    C9 H12 N4 O2

RESIDUE   BDK     67
CONECT      C1     4 C2   C17  F1   F2
CONECT      C2     3 C1   C3   O1
CONECT      C3     4 C2   C4   N1   H3
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     3 C8   N1   O2
CONECT      C8     4 C7   N2   H81  H82
CONECT      C9     3 C10  N2   O3
CONECT      C10    3 C9   C11  N4
CONECT      C11    3 C10  N3   H11
CONECT      C12    3 C13  N2   N3
CONECT      C13    3 C12  C14  S1
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  S1   H16
CONECT      C17    3 C1   N5   O4
CONECT      C18    4 C19  N5  H181 H182
CONECT      C19    4 C18  N6  H191 H192
CONECT      C20    4 C21  N6  H201 H202
CONECT      C21    4 C20  O5  H211 H212
CONECT      C22    4 C23  O5  H221 H222
CONECT      C23    4 C22  N6  H231 H232
CONECT      N1     3 C3   C7   HN1
CONECT      N2     3 C8   C9   C12
CONECT      N3     2 C11  C12
CONECT      N4     3 C10 HN41 HN42
CONECT      N5     3 C17  C18  HN5
CONECT      N6     3 C19  C20  C23
CONECT      O1     1 C2
CONECT      O2     1 C7
CONECT      O3     1 C9
CONECT      O4     1 C17
CONECT      O5     2 C21  C22
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      S1     2 C13  C16
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN1    1 N1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
END   
HET    BDK             67
HETNAM     BDK 2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-Y
HETNAM   2 BDK L)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2-MORPHOLIN
HETNAM   3 BDK O ETHYL)CARBAMOYL]PROPYL]ACETAMIDE
FORMUL      BDK    C23 H30 F2 N6 O5 S1

RESIDUE   BDM     55
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C11
CONECT      O10    2 C10  C15
CONECT      C11    3 C10 BR11  C12
CONECT     BR11    1 C11
CONECT      C12    3 C11  O12  C13
CONECT      O12    2 C12  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 O12 H141 H142 H143
CONECT      C15    4 O10  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C21  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C22 H201 H202
CONECT      C21    3 C18  OXV  OXW
CONECT      OXV    1 C21
CONECT      OXW    1 C21
CONECT      C22    3 C20  OX5  OX6
CONECT      OX5    1 C22
CONECT      OX6    1 C22
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    BDM             55
HETNAM     BDM BRODIMOPRIM-4,6-DICARBOXYLATE
FORMUL      BDM    C20 H24 Br1 N4 O6 1-

RESIDUE   BDN     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   N1   N2
CONECT      N1     2 C    HN1
CONECT      N2     3 C   HN21 HN22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    BDN             17
HETNAM     BDN BENZAMIDINE
FORMUL      BDN    C7 H8 N2

RESIDUE   BDP     23
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O2     2 C2   HB
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O1     2 C1   HA
CONECT      O6B    2 C6   H6B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HB     1 O2
CONECT      HC     1 O3
CONECT      HD     1 O4
CONECT      HA     1 O1
CONECT      H6B    1 O6B
END   
HET    BDP             23
HETSYN     BDP D-GLUCURONIC ACID
HETNAM     BDP BETA-D-GALACTOPYRANURONIC ACID
FORMUL      BDP    C6 H10 O7

RESIDUE   BDR     20
CONECT      C4     4 O    C3   C5   H4
CONECT      O      2 C4   C1
CONECT      C1     4 O    O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 C3   HO3
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   H5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H5     1 O5
END   
HET    BDR             20
HETNAM     BDR BETA-D-RIBOFURANOSYL
FORMUL      BDR    C5 H10 O5

RESIDUE   BDS     46
CONECT      C1     4 C2   C5   C15 HC11
CONECT      C2     3 C1   O3   O4
CONECT      O3     1 C2
CONECT      O4     2 C2  HXT2
CONECT      C5     4 C1   C6  HC51 HC52
CONECT      C6     3 C5   C7   C14
CONECT      C7     3 C6   C8  HC71
CONECT      C8     3 C7   C9  HC81
CONECT      C9     3 C8   O10  C13
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    3 C9   O12  C14
CONECT      C14    3 C6   C13 H141
CONECT      C15    4 C1   C16  C19 H151
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16 HXT1
CONECT      C19    4 C15  C20 H191 H192
CONECT      C20    3 C19  C21  C28
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  O24  C27
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    3 C23  O26  C28
CONECT      C28    3 C20  C27 H281
CONECT     HC11    1 C1
CONECT     HXT2    1 O4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H151    1 C15
xxCONECT     HXT1    1 O18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
END   
HET    BDS             46
HETNAM     BDS 2,3-BIS-BENZO[1,3]DIOXOL-5-YLMETHYL-SUCCINIC ACID
FORMUL      BDS    C20 H18 O8

RESIDUE   BDU     66
CONECT      CX1    3 O1A  O1B  CX2
CONECT      O1A    1 CX1
CONECT      O1B    2 CX1  H1B
CONECT      CX2    4 CX1  OX2  CX3  OX6
CONECT      OX2    2 CX2  CO2
CONECT      CO2    4 OX2 HO21 HO22 HO23
CONECT      CX3    4 CX2  CX4 HX31 HX32
CONECT      CX4    4 CX3  OX4  CX5  HX4
CONECT      OX4    2 CX4  HA
CONECT      CX5    4 CX4  NX5  CX6  HX5
CONECT      NX5    3 CX5  C10  HB
CONECT      C10    3 NX5  O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      CX6    4 CX5  OX6  CX7  HX6
CONECT      OX6    2 CX2  CX6
CONECT      CX7    4 CX6  OX7  CX8  HX7
CONECT      OX7    2 CX7  HC
CONECT      CX8    4 CX7  OX8  CX9  HX8
CONECT      OX8    2 CX8  HD
CONECT      CX9    4 CX8  NX6 HX91 HX92
CONECT      NX6    3 CX9  C12  HE
CONECT      C12    3 NX6  O12  C1G
CONECT      O12    1 C12
CONECT      C1G    3 C12  CD1  CD2
CONECT      CD1    3 C1G  CE1  HD1
CONECT      CE1    3 CD1  C1Z  HE1
CONECT      CD2    3 C1G  CE2  HD2
CONECT      CE2    3 CD2  C1Z  HE2
CONECT      C1Z    3 CE1  CE2  C2G
CONECT      C2G    3 C1Z  CY1  CY2
CONECT      CY1    3 C2G  CG1  HY1
CONECT      CY2    3 C2G  CG2  HY2
CONECT      CG1    3 CY1  C2Z  HG1
CONECT      CG2    3 CY2  C2Z  HG2
CONECT      C2Z    3 CG1  CG2  H2Z
CONECT      H1B    1 O1B
CONECT     HO21    1 CO2
CONECT     HO22    1 CO2
CONECT     HO23    1 CO2
CONECT     HX31    1 CX3
CONECT     HX32    1 CX3
CONECT      HX4    1 CX4
CONECT      HA     1 OX4
CONECT      HX5    1 CX5
CONECT      HB     1 NX5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HX6    1 CX6
CONECT      HX7    1 CX7
CONECT      HC     1 OX7
CONECT      HX8    1 CX8
CONECT      HD     1 OX8
CONECT     HX91    1 CX9
CONECT     HX92    1 CX9
CONECT      HE     1 NX6
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HY1    1 CY1
CONECT      HY2    1 CY2
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      H2Z    1 C2Z
END   
HET    BDU             66
HETNAM     BDU ME-A-9-N-(BIPHENYL-4-CARBONYL)-AMINO-9-DEOXY-NEU5AC
FORMUL      BDU    C25 H30 N2 O9

RESIDUE   BE1     21
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   O2   N
CONECT      C3     4 C4   N    H31  H32
CONECT      C4     4 C3   O4   H41  H42
CONECT      O2     1 C2
CONECT      N      3 C2   C3   BR
CONECT      O4     2 C4   P
CONECT      P      4 O4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      BR     1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    BE1             21
HETNAM     BE1 N-BROMOACETYL-AMINOETHYL PHOSPHATE
FORMUL      BE1    C4 H9 Br1 N1 O5 P1

RESIDUE   BE2     17
CONECT      C      3 O1   O2   C1
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      N2     3 C2  HN21 HN22
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BE2             17
HETNAM     BE2 2-AMINOBENZOIC ACID
FORMUL      BE2    C7 H7 N1 O2

RESIDUE   BE3     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  F50
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  F49
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C09
CONECT      F50    1 C05
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BE3             88
HETSYN     BE3 INHIBITOR BEA403
HETNAM     BE3 N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-IND
HETNAM   2 BE3 AN-2-OL]
FORMUL      BE3    C38 H38 F2 N2 O8

RESIDUE   BE4     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  F50
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  F51
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  F52
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  F49
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C10
CONECT      F50    1 C04
CONECT      F51    1 C06
CONECT      F52    1 C08
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BE4             88
HETSYN     BE4 INHIBITOR BEA403
HETNAM     BE4 (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHY
HETNAM   2 BE4 DROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1
HETNAM   3 BE4 -YL]HEXANEDIAMIDE
FORMUL      BE4    C38 H36 F4 N2 O8

RESIDUE   BE5     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  F50
CONECT      C06    3 C01  C05  F51
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  F52
CONECT      C09    3 C08  C10  F49
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C09
CONECT      F50    1 C05
CONECT      F51    1 C06
CONECT      F52    1 C08
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BE5             88
HETSYN     BE5 HIV-1 INHIBITOR
HETNAM     BE5 (2R,3R,4R,5R)-2,5-BIS[(2,3-DIFLUOROBENZYL)OXY]-3,4-DIHY
HETNAM   2 BE5 DROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1
HETNAM   3 BE5 -YL]HEXANEDIAMIDE
FORMUL      BE5    C38 H36 F4 N2 O8

RESIDUE   BE6     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  F50
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  F51
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  F52
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  F49
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C11
CONECT      F50    1 C03
CONECT      F51    1 C06
CONECT      F52    1 C08
CONECT      H02    1 C02
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BE6             88
HETSYN     BE6 HIV-1 INHIBITOR
HETNAM     BE6 (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-DIHY
HETNAM   2 BE6 DROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1
HETNAM   3 BE6 -YL]HEXANEDIAMIDE
FORMUL      BE6    C38 H36 F4 N2 O8

RESIDUE   BE7     16
CONECT      C1     3 C2   O9   O8
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   HG
CONECT      C6     3 C5   C7   H6
CONECT      O9     2 C1   HO9
CONECT      O8     1 C1
CONECT      C7     3 C2   C6   H7
CONECT      HG     2 C5   CL1
CONECT      CL1    1 HG
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT      H7     1 C7
END   
HET    BE7             16
HETSYN     BE7 P-CHLOROMERCURIBENZOIC ACID
HETNAM     BE7 (4-CARBOXYPHENYL)(CHLORO)MERCURY
FORMUL      BE7    C7 H5 Cl1 Hg1 O2

RESIDUE   BEA     21
CONECT      C1     3 C2   C3   C8
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C8   S
CONECT      C7     3 N1   N3   S
CONECT      C8     3 C1   C6   N1
CONECT      C9     3 N1   N2   H9
CONECT      N1     3 C7   C8   C9
CONECT      N2     2 C9   N3
CONECT      N3     3 C7   N2   HN3
CONECT      S      2 C6   C7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      HN3    1 N3
END   
HET    BEA             21
HETSYN     BEA TRICYCLAZOLE
HETNAM     BEA 5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE
FORMUL      BEA    C9 H8 N3 S1 1+

RESIDUE   BEB     88
CONECT      C23    3 C24  C28  C22
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C33    3 C34  C38  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C32    4 C33  O31 H321 H322
CONECT      O31    2 C32  C9
CONECT      C9     4 O31  C7   C10  H9
CONECT      C7     4 C9   C5   O8   H7
CONECT      C5     4 C7   C4   O6   H5
CONECT      C4     4 C5   C2   O21  H4
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C41  HN1
CONECT      O21    2 C4   C22
CONECT      C22    4 C23  O21 H221 H222
CONECT      O6     2 C5   HO6
CONECT      O8     2 C7   HO8
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C51  H12
CONECT      C51    4 N12  C52  C59  H51
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C59    4 C51  O60  C58  H59
CONECT      O60    2 C59  H60
CONECT      C56    3 C57  C55  H56
CONECT      C58    4 C57  C59 H581 H582
CONECT      C41    4 N1   C42  C49  H41
CONECT      C42    3 C41  C47  C43
CONECT      C47    3 C42  C46  C48
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C49    4 C41  O50  C48  H49
CONECT      O50    2 C49  H50
CONECT      C46    3 C47  C45  H46
CONECT      C48    4 C47  C49 H481 H482
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HO6    1 O6
CONECT      HO8    1 O8
CONECT      H12    1 N12
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H59    1 C59
CONECT      H60    1 O60
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H49    1 C49
CONECT      H50    1 O50
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BEB             88
HETSYN     BEB INHIBITOR BEA369
HETNAM     BEB N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]
FORMUL      BEB    C38 H40 N2 O8

RESIDUE   BEC     89
CONECT      C23    3 C24  C28  C22
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C33    3 C34  C38  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C32    4 C33  O31 H321 H322
CONECT      O31    2 C32  C9
CONECT      C9     4 O31  C7   C10  H9
CONECT      C7     4 C9   C5   O8   H7
CONECT      C5     4 C7   C4   O6   H5
CONECT      C4     4 C5   C2   O21  H4
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C41  HN1
CONECT      O21    2 C4   C22
CONECT      C22    4 C23  O21 H221 H222
CONECT      O6     2 C5   HO6
CONECT      O8     2 C7   HO8
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C51  H12
CONECT      C51    4 N12  C52  C59  H51
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C59    4 C51  O60  C58  H59
CONECT      O60    2 C59  H60
CONECT      C56    3 C57  C55  H56
CONECT      C58    4 C57  C59 H581 H582
CONECT      C41    4 N1   C42  C45  H41
CONECT      C42    4 C41  C43  C44  H42
CONECT      C43    4 C42 H431 H432 H433
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    3 C41  O46  N47
CONECT      O46    1 C45
CONECT      N47    3 C45  C48  H47
CONECT      C48    4 N47 H481 H482 H483
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HO6    1 O6
CONECT      HO8    1 O8
CONECT      H12    1 N12
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H59    1 C59
CONECT      H60    1 O60
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H47    1 N47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    BEC             89
HETSYN     BEC INHIBITOR BEA388
HETNAM     BEC [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[D
HETNAM   2 BEC IBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE
FORMUL      BEC    C35 H43 N3 O8

RESIDUE   BED     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  F49
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  F50
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C06
CONECT      F50    1 C08
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H9     1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BED             88
HETSYN     BED INHIBITOR BEA403
HETNAM     BED N,N-[2,5-O-DI-2-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-IND
HETNAM   2 BED AN-2-OL]
FORMUL      BED    C38 H38 F2 N2 O8

RESIDUE   BEE    104
CONECT      C1     3 C2   C6   C31
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C48
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C12  C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C52
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C7   O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C34  H15
CONECT      C16    4 C15  C17  O33  H16
CONECT      C17    4 C16  C18  O32  H17
CONECT      C18    4 C17  C19  O30  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C26  H22
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    3 C22  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28 H291 H292 H293
CONECT      O30    2 C18  C31
CONECT      C31    4 C1   O30 H311 H312
CONECT      O32    2 C17  H32
CONECT      O33    2 C16  H33
CONECT      C34    3 C15  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38  C41  H37
CONECT      C38    4 C37  C39  C40  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      C41    3 C37  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  H43
CONECT      C44    4 N43 H441 H442 H443
CONECT      S45    2 C46  C49
CONECT      C46    3 S45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C4   C47  C49
CONECT      C49    3 S45  C48  H49
CONECT      S50    2 C51  C54
CONECT      C51    3 S50  C52  H51
CONECT      C52    3 C10  C51  C53
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 S50  C53  H54
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 O32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H43    1 N43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
END   
HET    BEE            104
HETSYN     BEE INHIBITOR BEA409
HETNAM     BEE N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VA
HETNAM   2 BEE LYL-AMIDO-METHANE]
FORMUL      BEE    C40 H50 N4 O8 S2

RESIDUE   BEF      4
CONECT      BE     3 F1   F2   F3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
END   
HET    BEF              4
HETNAM     BEF BERYLLIUM TRIFLUORIDE ION
FORMUL      BEF    Be1 F3 1-

RESIDUE   BEG     87
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C07  C11 H121
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C23    4 C01  O22 H231 H232
CONECT      O22    2 C23  C18
CONECT      C15    4 O14  C16  C25 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  O24  C18 H171
CONECT      O24    2 C17 H241
CONECT      C18    4 O22  C17  C19 H181
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C38 H211
CONECT      C25    3 C15  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28 H271
CONECT      C28    4 N27  C29  C34 H281
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 C29  C36  C37
CONECT      C31    3 C29  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C36 H331
CONECT      C34    4 C28  O35  C37 H341
CONECT      O35    2 C34 H351
CONECT      C36    3 C30  C33 H361
CONECT      C37    4 C30  C34 H371 H372
CONECT      C38    4 N21  C39  C44 H381
CONECT      C39    3 C38  C40  C41
CONECT      C40    3 C39  C46  C47
CONECT      C41    3 C39  C42 H411
CONECT      C42    3 C41  C43 H421
CONECT      C43    3 C42  C46 H431
CONECT      C44    4 C38  O45  C47 H441
CONECT      O45    2 C44 H451
CONECT      C46    3 C40  C43 H461
CONECT      C47    4 C40  C44 H471 H472
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H241    1 O24
CONECT     H181    1 C18
CONECT     H211    1 N21
CONECT     H271    1 N27
CONECT     H281    1 C28
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 O35
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H441    1 C44
CONECT     H451    1 O45
CONECT     H461    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
END   
HET    BEG             87
HETSYN     BEG INHIBITOR BEA425
HETNAM     BEG 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDR
HETNAM   2 BEG OXY-INDAN-1-YL)-AMIDE]
FORMUL      BEG    C38 H40 N2 O7

RESIDUE   BEH     83
CONECT      C01    4 O02  C03  C31 H011
CONECT      O02    2 C01 H021
CONECT      C03    4 C01  O04  C12 H031
CONECT      O04    2 C03  C05
CONECT      C05    4 O04  C06 H051 H052
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C06  C10 H111
CONECT      C12    3 C03  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 H141
CONECT      C15    4 N14  C16  C23 H151
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C16  C20  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C15  C22  O24 H231
CONECT      O24    2 C23 H241
CONECT      C31    4 C01  O32  C33 H311
CONECT      O32    2 C31 H321
CONECT      C33    4 C31  O34  C42 H331
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36 H351 H352
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C36  C40 H411
CONECT      C42    3 C33  O43  N44
CONECT      O43    1 C42
CONECT      N44    3 C42  C45 H441
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    3 C45  C47  C51
CONECT      C47    3 C46  C48 H471
CONECT      C48    3 C47  C49 H481
CONECT      C49    3 C48  C50 H491
CONECT      C50    3 C49  C51 H501
CONECT      C51    3 C46  C50 H511
CONECT     H011    1 C01
CONECT     H021    1 O02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H141    1 N14
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H241    1 O24
CONECT     H311    1 C31
CONECT     H321    1 O32
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H441    1 N44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H481    1 C48
CONECT     H491    1 C49
CONECT     H501    1 C50
CONECT     H511    1 C51
END   
HET    BEH             83
HETSYN     BEH INHIBITOR BEA435
HETNAM     BEH 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID BENZYLAM
HETNAM   2 BEH IDE (2-HYDROXY-INDAN-1-YL)-AMIDE
FORMUL      BEH    C36 H38 N2 O7

RESIDUE   BEI     96
CONECT      C34    3 C35  C39  C33
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      C40    3 C41  C45  C30
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      C30    4 C40  O29 H301 H302
CONECT      O29    2 C30  C5
CONECT      C5     4 O29  C4   C6   H5
CONECT      C4     4 C5   C3   O28  H4
CONECT      C3     4 C4   C2   O27  H3
CONECT      C2     4 C3   C1   O32  H2
CONECT      C1     3 C2   O17  N18
CONECT      O17    1 C1
CONECT      N18    3 C1   C19  H18
CONECT      C19    4 N18  C20  C23  H19
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C46 H221 H222
CONECT      C46    4 C22 H461 H462 H463
CONECT      C23    3 C19  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  H25
CONECT      C26    4 N25 H261 H262 H263
CONECT      O32    2 C2   C33
CONECT      C33    4 C34  O32 H331 H332
CONECT      O27    2 C3   H27
CONECT      O28    2 C4   H28
CONECT      C6     3 C5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   H8
CONECT      C9     4 N8   C10  C13  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10  C47 H121 H122
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    3 C9   O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    4 N15 H161 H162 H163
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H27    1 O27
CONECT      H28    1 O28
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    BEI             96
HETSYN     BEI INHIBITOR BEA322
HETNAM     BEI N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-MET
HETNAM   2 BEI HANE]
FORMUL      BEI    C34 H50 N4 O8

RESIDUE   BEJ    108
CONECT      C01    3 C02  C06  C31
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C45
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  H6
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C09  C11  C51
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C34  H15
CONECT      C16    4 C15  C17  O33  H16
CONECT      C17    4 C16  C18  O32  H17
CONECT      C18    4 C17  C19  O30  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C26  H22
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    3 C22  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28 H291 H292 H293
CONECT      O30    2 C18  C31
CONECT      C31    4 C01  O30 H311 H312
CONECT      O32    2 C17  H32
CONECT      O33    2 C16  H33
CONECT      C34    3 C15  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38  C41  H37
CONECT      C38    4 C37  C39  C40  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      C41    3 C37  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  H43
CONECT      C44    4 N43 H441 H442 H443
CONECT      C45    3 C04  C46  C50
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  N49  H48
CONECT      N49    2 C48  C50
CONECT      C50    3 C45  N49  H50
CONECT      C51    3 C10  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  N55  H54
CONECT      N55    2 C54  C56
CONECT      C56    3 C51  N55  H56
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 O32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H43    1 N43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H56    1 C56
END   
HET    BEJ            108
HETSYN     BEJ INHIBITOR BEA428
HETNAM     BEJ N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VAL
HETNAM   2 BEJ YL-AMIDO-METHANE]
FORMUL      BEJ    C42 H52 N6 O8

RESIDUE   BEK     20
CONECT      C1     3 O    N    C2
CONECT      O      1 C1
CONECT      N      3 C1   HN1  HN2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   F3   C4
CONECT      C7     3 C2   F7   C6
CONECT      F3     1 C3
CONECT      F7     1 C7
CONECT      C4     3 C3   C5   F4
CONECT      C6     3 C7   C5   F6
CONECT      C5     3 C4   C6   O5
CONECT      F4     1 C4
CONECT      F6     1 C6
CONECT      O5     2 C5   C8
CONECT      C8     4 O5   H81  H82  H83
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    BEK             20
HETNAM     BEK 2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE
FORMUL      BEK    C8 H5 F4 N1 O2

RESIDUE   BEL     41
CONECT      O1     1 N1
CONECT      N1     3 O1   O2   C1
CONECT      O2     1 N1
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N4
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N2
CONECT      N2     3 C6   C7   C9
CONECT      C7     4 N2   C8   H71  H72
CONECT      C8     4 C7   BR1  H81  H82
CONECT      BR1    1 C8
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C9   BR2 H101 H102
CONECT      BR2    1 C10
CONECT      C11    3 C4   O3   N3
CONECT      O3     1 C11
CONECT      N3     3 C11  C12  HN3
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    3 C12  O4   C14
CONECT      O4     1 C13
CONECT      C14    3 C13  O5   H14
CONECT      O5     1 C14
CONECT      N4     3 C3   O6   O7
CONECT      O6     1 N4
CONECT      O7     1 N4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN3    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
END   
HET    BEL             41
HETNAM     BEL 2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'-DIOXOPR
HETNAM   2 BEL OPYL)BENZAMIDE
FORMUL      BEL    C14 H14 Br2 N4 O7

RESIDUE   BEN     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   N1   N2
CONECT      N1     2 C    HN1
CONECT      N2     3 C   HN21 HN22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    BEN             17
HETNAM     BEN BENZAMIDINE
FORMUL      BEN    C7 H8 N2

RESIDUE   BEO     12
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    BEO             12
HETNAM     BEO BUTENOIC ACID
FORMUL      BEO    C4 H6 O2

RESIDUE   BEP     61
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   N2   H21
CONECT      C3     4 C2   N3   H31  H32
CONECT      O1     2 C1   C4
CONECT      N2     3 C2   C8   C11
CONECT      N3     3 C3   C12  C19
CONECT      C4     4 O1   C5   H41  H42
CONECT      C5     4 C4   C6   C7   H51
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N2   C10 H111 H112
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      C19    3 N3   C20  C24
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C19  C23 H241
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
END   
HET    BEP             61
HETSYN     BEP BEPRIDIL
HETNAM     BEP 1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE
FORMUL      BEP    C24 H34 N2 O1

RESIDUE   BEQ     62
CONECT      N1     4 CB   CG   CD   C1
CONECT      CB     4 N1   HB1  HB2  HB3
CONECT      CG     4 N1   HG1  HG2  HG3
CONECT      CD     4 N1   CE   HD1  HD2
CONECT      CE     3 CD   OE1  OE2
CONECT      OE1    1 CE
CONECT      OE2    1 CE
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N2   H31  H32
CONECT      N2     3 C3   C4   HN2
CONECT      C4     3 N2   O    C5
CONECT      O      1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    BEQ             62
HETSYN     BEQ N-[3-(DODECANOYLAMINO)PROPYL]-N,N-DIMETHYLGLYCINATE, CO
HETSYN   2 BEQ COAMIDOPROPYLBETAINE
HETNAM     BEQ N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODODECYL)AMINO]-
HETNAM   2 BEQ 1-PROPANAMINIUM INNER SALT
FORMUL      BEQ    C19 H38 N2 O3

RESIDUE   BER     43
CONECT      C1     3 C2   N1   C3
CONECT      C2     3 C1   C4   C5
CONECT      N1     3 C1   C6   C7
CONECT      C3     3 C1   C8   H31
CONECT      C4     3 C2   C9   C10
CONECT      C5     3 C2   C11  H51
CONECT      C6     3 N1   C12  H61
CONECT      C7     4 N1   C10  H71  H72
CONECT      C8     3 C3   C12  C13
CONECT      C9     3 C4   C14  H91
CONECT      C10    4 C4   C7  H101 H102
CONECT      C11    3 C5   C14  O1
CONECT      C12    3 C6   C8   C15
CONECT      C13    3 C8   C16 H131
CONECT      C14    3 C9   C11  O2
CONECT      O1     2 C11  C17
CONECT      C15    3 C12  C18  O3
CONECT      C16    3 C13  C18 H161
CONECT      O2     2 C14  C17
CONECT      C17    4 O1   O2  H171 H172
CONECT      C18    3 C15  C16  O4
CONECT      O3     2 C15  C19
CONECT      O4     2 C18  C20
CONECT      C19    4 O3  H191 H192 H193
CONECT      C20    4 O4  H201 H202 H203
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BER             43
HETNAM     BER BERBERINE
FORMUL      BER    C20 H18 N1 O4 1+

RESIDUE   BES     46
CONECT      N2     3 C1  HN21 HN22
CONECT      C1     4 N2   C6   C2   H1
CONECT      C6     4 C1   C7   H61  H62
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C12    3 C7   C11  H12
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   O3   N1
CONECT      O3     1 C3
CONECT      N1     3 C3   C4   HN
CONECT      C4     4 N1   C13  C5   H4
CONECT      C13    4 C4   C14 H131 H132
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C5     3 C4   O1   O4
CONECT      O1     2 C5   HO1
CONECT      O4     1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HN     1 N1
CONECT      H4     1 C4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HO1    1 O1
END   
HET    BES             46
HETSYN     BES BESTATIN
HETNAM     BES 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PE
HETNAM   2 BES NTANOIC ACID
FORMUL      BES    C16 H24 N2 O4

RESIDUE   BET     20
CONECT      N      4 CA   C1   C2   C3
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C1     4 N    H11  H12  H13
CONECT      C2     4 N    H21  H22  H23
CONECT      C3     4 N    H31  H32  H33
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    BET             20
HETNAM     BET TRIMETHYL GLYCINE
FORMUL      BET    C5 H12 N1 O2 1+

RESIDUE   BEU     31
CONECT      C'     4 O1'  C1  H'C1 H'C2
CONECT      O1'    2 C'   H1'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3  H3N1 H3N2
CONECT      C4     4 C3   N4   C5   H4
CONECT      N4     3 C4   C4'  HA
CONECT      C4'    3 N4   O4'  CM4
CONECT      O4'    1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HB
CONECT      C6     4 C1   C5   O4   H6
CONECT      O4     2 C6   HC
CONECT     H'C1    1 C'
CONECT     H'C2    1 C'
CONECT      H1'    1 O1'
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT      H4     1 C4
CONECT      HA     1 N4
CONECT      H5     1 C5
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HB     1 O5
CONECT      HC     1 O4
END   
HET    BEU             31
HETSYN     BEU 2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE
HETNAM     BEU N-[(1S,2R,5R,6R)-2-AMINO-5,6-DIHYDROXY-4-(HYDROXYMETHYL
HETNAM   2 BEU )CYCLOHEX-3-EN-1-YL]ACETAMIDE
FORMUL      BEU    C9 H16 N2 O4

RESIDUE   BEZ     15
CONECT      C      3 O1   O2   C1
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BEZ             15
HETNAM     BEZ BENZOIC ACID
FORMUL      BEZ    C7 H6 O2

RESIDUE   BF2      3
CONECT      BE     2 F1   F2
CONECT      F1     1 BE
CONECT      F2     1 BE
END   
HET    BF2              3
HETNAM     BF2 BERYLLIUM DIFLUORIDE
FORMUL      BF2    Be1 F2

RESIDUE   BF4      5
CONECT      BE     4 F1   F2   F3   F4
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      F4     1 BE
END   
HET    BF4              5
HETNAM     BF4 BERYLLIUM TETRAFLUORIDE ION
FORMUL      BF4    Be1 F4 2-

RESIDUE   BFA     40
CONECT      BR     1 C5
CONECT      C4     3 C3   C12  CD1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C11  H1
CONECT      N9     2 C11  C13
CONECT      C8     3 C7   C13  H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 BR   C6   C14
CONECT      C12    3 C4   C11  N10
CONECT      C11    3 C1   N9   C12
CONECT      C13    3 N9   C8   C14
CONECT      C14    3 C5   C13  N10
CONECT      N10    2 C12  C14
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2  HN1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      HN1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    BFA             40
HETNAM     BFA 9-BROMO-PHENAZINE-1-CARBOXYLIC ACID (2-DIMETHYLAMINO-ET
HETNAM   2 BFA HYL)-AMIDE
FORMUL      BFA    C17 H17 Br1 N4 O1

RESIDUE   BFB     40
CONECT      OAE    1 CAU
CONECT      CAU    3 OAE  NAA  CAZ
CONECT      NAA    3 CAU HAA1 HAA2
CONECT      CAZ    4 CAU  CAO  NAS  HAZ
CONECT      CAO    4 CAZ  CAM HAO1 HAO2
CONECT      CAM    4 CAO  CAN HAM1 HAM2
CONECT      CAN    4 CAM  NAR HAN1 HAN2
CONECT      NAR    3 CAN  CAV HNAR
CONECT      CAV    3 NAR  CAP  NAC
CONECT      CAP    4 CAV HAP1 HAP2 HAP3
CONECT      NAC    2 CAV HNAC
CONECT      NAS    3 CAZ  CAW HNAS
CONECT      CAW    3 NAS  OAF  CAX
CONECT      OAF    1 CAW
CONECT      CAX    3 CAW  CAK  CAL
CONECT      CAK    3 CAX  CAI  HAK
CONECT      CAL    3 CAX  CAJ  HAL
CONECT      CAJ    3 CAL  CAH  HAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAK  CAH  HAI
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAZ    1 CAZ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HNAR    1 NAR
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAP3    1 CAP
CONECT     HNAC    1 NAC
CONECT     HNAS    1 NAS
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    BFB             40
HETSYN     BFB (S)-N-ALPHA-BENZOYL-N5-(2-FLUORO-1-IMINOETHYL)-L-ORNITH
HETSYN   2 BFB INE AMIDE
HETNAM     BFB N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BE
HETNAM   2 BFB NZAMIDE
FORMUL      BFB    C14 H20 N4 O2

RESIDUE   BFC     44
CONECT      C      3 O    CA   H
CONECT      O      1 C
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   OB   CC   HB
CONECT      OB     2 CB   HOB
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CE   CG   HF1  HF2
CONECT      CG     4 CF   CH   HG1  HG2
CONECT      CH     4 CG   CI   HH1  HH2
CONECT      CI     4 CH   CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     4 CK   CM   HL1  HL2
CONECT      CM     4 CL   HM1  HM2  HM3
CONECT      H      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT      HOB    1 OB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    BFC             44
HETNAM     BFC (R)-3-HYDROXYTETRADECANAL
FORMUL      BFC    C14 H28 O2

RESIDUE   BFD     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG   BE
CONECT      OD2    1 CG
CONECT      OXT    2 C    HXT
CONECT      BE     4 OD1  F1   F2   F3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    BFD             19
HETNAM     BFD ASPARTATE BERYLLIUM TRIFLUORIDE
FORMUL      BFD    C4 H6 Be1 F3 N1 O4 2-

RESIDUE   BFI     39
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C2   C7   C8
CONECT      C5     3 C2   C6   F9
CONECT      C6     3 C3   C5   H6
CONECT      C7     3 C3   C4   C11
CONECT      C8     4 C4   C18  C22  C39
CONECT      F9     1 C5
CONECT      C11    3 C7   O16  N17
CONECT      O13    1 C22
CONECT      N14    3 C21  C39  H14
CONECT      O15    1 C21
CONECT      O16    1 C11
CONECT      N17    3 C11  C22  C23
CONECT      C18    4 C8   C21 H181 H182
CONECT      C21    3 N14  O15  C18
CONECT      C22    3 C8   O13  N17
CONECT      C23    4 N17  C25 H231 H232
CONECT      C25    3 C23  C28  C29
CONECT      C27    3 C30  C31 BR36
CONECT      C28    3 C25  C31  H28
CONECT      C29    3 C25  C30  F33
CONECT      C30    3 C27  C29  H30
CONECT      C31    3 C27  C28  H31
CONECT      F33    1 C29
CONECT     BR36    1 C27
CONECT      O37    1 C39
CONECT      C39    3 C8   N14  O37
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H14    1 N14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    BFI             39
HETSYN     BFI MINALRESTAT
HETNAM     BFI 2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINO
HETNAM   2 BFI LINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE
FORMUL      BFI    C19 H11 Br1 F2 N2 O4

RESIDUE   BFL     31
CONECT      C1     3 C8   C12  H1
CONECT      C2     3 C3   C15  H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C13  H4
CONECT      C5     4 C6   C7   C9   H5
CONECT      C6     3 C5   O1   O2
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     3 C1   C9   H8
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C1   C11  C13
CONECT      C13    3 C4   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C2   C14  H15
CONECT      O1     2 C6   HO1
CONECT      O2     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HO1    1 O1
END   
HET    BFL             31
HETNAM     BFL 2-(1,1'-BIPHENYL-4-YL)PROPANOIC ACID
FORMUL      BFL    C15 H14 O2

RESIDUE   BFP     34
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    BFP             34
HETNAM     BFP BETA FRUCTOSE 1,6-DIPHOSPHATE
FORMUL      BFP    C6 H14 O12 P2

RESIDUE   BFQ     42
CONECT      P1     4 O2   O3   O5   C7
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O5     1 P1
CONECT      C7     4 P1   P8   O14  C16
CONECT      P8     4 C7   O9   O10  O12
CONECT      O9     1 P8
CONECT      O10    2 P8  HO10
CONECT      O12    2 P8  HO12
CONECT      O14    2 C7  HO14
CONECT      C16    4 C7   C19 H161 H162
CONECT      C19    4 C16  N22 H191 H192
CONECT      N22    3 C19  C23  C39
CONECT      C23    4 N22  C26 H231 H232
CONECT      C26    4 C23  C29 H261 H262
CONECT      C29    4 C26  C32 H291 H292
CONECT      C32    4 C29  C35 H321 H322
CONECT      C35    4 C32 H351 H352 H353
CONECT      C39    4 N22 H391 H392 H393
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
xxCONECT     HO10    1 O10
xxCONECT     HO12    1 O12
CONECT     HO14    1 O14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    BFQ             42
HETSYN     BFQ [1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-
HETSYN   2 BFQ PHOSPHONIC ACID
HETNAM     BFQ IBANDRONATE
FORMUL      BFQ    C9 H23 N1 O7 P2

RESIDUE   BFS     33
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   N    O
CONECT      CE1    4 CE2  C1'  N    HE1
CONECT      CE2    4 CE1 HE21 HE22 HE23
CONECT      C1'    3 CE1  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  BR4
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N      3 C    CE1  HN
CONECT      O      1 C
CONECT      O2     2 C2   HO2
CONECT      F5     1 C5
CONECT      BR4    1 C4'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HE1    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN     1 N
CONECT      HO2    1 O2
END   
HET    BFS             33
HETNAM     BFS N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO SALICYLAMIDE
FORMUL      BFS    C15 H13 Br1 F1 N1 O2

RESIDUE   BFT     56
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      N3     3 C2   C4   C7A
CONECT      C2     3 N3   O5   H2
CONECT      S1     2 C5   CB1
CONECT      C5     4 S1   C4   C6   H5
CONECT      C4     4 N3   C5   CM4  H4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   P1
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 CM2  N1A  N3A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A  H6A
CONECT      C7A    4 N3   C5A H7A1 H7A2
CONECT      P1     4 O7   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O5     1 C2
CONECT      CB1    3 S1   OB1  CB2
CONECT      OB1    1 CB1
CONECT      CB2    3 CB1  CB3  CB7
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB5  CB7  HB6
CONECT      CB7    3 CB2  CB6  HB7
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
CONECT      H6A    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HB7    1 CB7
END   
HET    BFT             56
HETSYN     BFT BENFOTIAMINE
HETNAM     BFT S-BENZOYLTHIAMINE O-MONOPHOSPHATE
FORMUL      BFT    C19 H25 N4 O6 P1 S1

RESIDUE   BFU     43
CONECT      BR     1 C2
CONECT      C2     3 BR   C3   C7
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      N8     3 C5   C9   HN8
CONECT      C9     3 N8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C13  C14  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C12  C13  C15  H14
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  F    C18
CONECT      F      1 C16
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C15  C20  O22
CONECT      O22    2 C21  H22
CONECT      C23    3 C20  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 O22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    BFU             43
HETSYN     BFU MSC204
HETNAM     BFU 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PRO
HETNAM   2 BFU PIONYL-PHENYL)-CYCLOPROPYL]-UREA
FORMUL      BFU    C18 H17 Br1 F1 N3 O3

RESIDUE   BG3     24
CONECT      C1     3 C2   O1   O5
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   S1   H5
CONECT      C6     4 C3   H61  H62  H63
CONECT      O1     1 C1
CONECT      N1     3 C2   C5   HN1
CONECT      S1     4 C5   O2   O3   O4
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     2 S1   HO4
CONECT      O5     2 C1   HO5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN1    1 N1
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    BG3             24
HETNAM     BG3 3-METHYL-5-SULFO-PYRROLIDINE-2-CARBOXYLIC ACID
FORMUL      BG3    C6 H11 N1 O5 S1

RESIDUE   BG4     26
CONECT      C1     3 C2   O1   O3
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   N2   H5
CONECT      C6     4 C3   H61  H62  H63
CONECT      N1     3 C2   C5   HN1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C5   O2   C7
CONECT      O2     2 N2   HO2
CONECT      C7     4 N2   H71  H72  H73
CONECT      O3     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    BG4             26
HETNAM     BG4 5-(HYDROXY-METHYL-AMINO)-3-METHYL-PYRROLIDINE-2-CARBOXY
HETNAM   2 BG4 LIC ACID
FORMUL      BG4    C7 H14 N2 O3

RESIDUE   BG5     23
CONECT      C1     3 C2   O1   O3
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   N2   H5
CONECT      C6     4 C3   H61  H62  H63
CONECT      N1     3 C2   C5   HN1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C5   O2   HN2
CONECT      O2     2 N2   HO2
CONECT      O3     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
END   
HET    BG5             23
HETNAM     BG5 5-HYDROXYAMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID
FORMUL      BG5    C6 H12 N2 O3

RESIDUE   BG6     29
CONECT      C1     4 C2   O1   O5   HC1
CONECT      C2     4 C1   C3   O2   HC2
CONECT      O1     2 C1   HO1
CONECT      O5     2 C1   C5
CONECT      C3     4 C2   C4   O3   HC3
CONECT      O2     2 C2   HO2
CONECT      C4     4 C3   C5   O4   HC4
CONECT      O3     2 C3   HO3
CONECT      C5     4 O5   C4   C6   HC5
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P   H1O1
CONECT      O2P    2 P   H2O2
CONECT      O3P    1 P
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO1    1 O1
CONECT      HC3    1 C3
CONECT      HO2    1 O2
CONECT      HC4    1 C4
CONECT      HO3    1 O3
CONECT      HC5    1 C5
CONECT      HO4    1 O4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
xxCONECT     H1O1    1 O1P
xxCONECT     H2O2    1 O2P
END   
HET    BG6             29
HETNAM     BG6 BETA-D-GLUCOSE-6-PHOSPHATE
FORMUL      BG6    C6 H13 O9 P1

RESIDUE   BGC     24
CONECT      C2     4 C3   C1   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C1     4 C2   O1   O5   H1
CONECT      O1     2 C1   HA
CONECT      O2     2 C2   HB
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H1     1 C1
CONECT      HA     1 O1
CONECT      HB     1 O2
CONECT      HC     1 O3
CONECT      HD     1 O4
CONECT      H6     1 O6
END   
HET    BGC             24
HETNAM     BGC BETA-D-GLUCOSE
FORMUL      BGC    C6 H12 O6

RESIDUE   BGD     88
CONECT      C1     3 O2   C17  N18
CONECT      O2     1 C1
CONECT      C3     4 C4   C17  H31  H32
CONECT      C4     4 C3   C5  H41A H42A
CONECT      C5     3 C4   O6   O7
CONECT      O6     1 C5
CONECT      O7     2 C5   H7
CONECT      C8     3 O9   C10  N16
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C12
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C13  C14  H15
CONECT      N16    3 C8   C17  H16
CONECT      C17    4 C1   C3   N16  H17
CONECT      N18    3 C1   C19  H18
CONECT      C19    4 N18  C20  C22  H19
CONECT      C20    3 C19  O21  N36
CONECT      O21    1 C20
CONECT      C22    4 C19  C23 H221 H222
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C28  H25
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C25  C27  C29
CONECT      C29    4 C28  F30  F31  P32
CONECT      F30    1 C29
CONECT      F31    1 C29
CONECT      P32    4 C29  O33  O34  O35
CONECT      O33    1 P32
CONECT      O34    2 P32  H34
CONECT      O35    2 P32  H35
CONECT      N36    3 C20  C37  H36
CONECT      C37    4 N36  C38  C52  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40  C42
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C44  H41
CONECT      C42    3 C39  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C41  C43  C45
CONECT      C45    4 C44  F46  F47  P48
CONECT      F46    1 C45
CONECT      F47    1 C45
CONECT      P48    4 C45  O49  O50  O51
CONECT      O49    1 P48
CONECT      O50    2 P48  H50
CONECT      O51    2 P48  H51
CONECT      C52    3 C37  O53  N54
CONECT      O53    1 C52
CONECT      N54    3 C52 H541 H542
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H41A    1 C4
CONECT     H42A    1 C4
CONECT      H7     1 O7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT      H17    1 C17
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
xxCONECT      H34    1 O34
xxCONECT      H35    1 O35
CONECT      H36    1 N36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
xxCONECT      H50    1 O50
xxCONECT      H51    1 O51
CONECT     H541    1 N54
CONECT     H542    1 N54
END   
HET    BGD             88
HETSYN     BGD 4-BENZOYLAMINO-4-{1-{1-CARBAMOYL-2-[4-(DIFLUORO-PHOSPHO
HETSYN   2 BGD NO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-2-[4-(DIFLUORO-PHOSP
HETSYN   3 BGD HONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-BUTYRIC ACID
HETNAM     BGD N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-PH
HETNAM   2 BGD ENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L-PHENYLALAN
HETNAM   3 BGD INEAMIDE
FORMUL      BGD    C32 H34 F4 N4 O12 P2

RESIDUE   BGF     41
CONECT      CA     3 CB   O1   C1
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 CB'  O1   C1'
CONECT      O1     2 CA   CA'
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N1   N2
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     3 C7  HN21 HN22
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C4'  N1'  N2'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
END   
HET    BGF             41
HETNAM     BGF 2,5-BIS(4-GUANYLPHENYL)FURAN
FORMUL      BGF    C18 H18 N4 O1 2+

RESIDUE   BGG     19
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O12  H71  H72
CONECT      O12    2 C7   C14
CONECT      C14    3 O12  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H16    1 O16
END   
HET    BGG             19
HETNAM     BGG CARBONIC ACID MONOBENZYL ESTER
FORMUL      BGG    C8 H8 O3

RESIDUE   BGL     48
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C1'
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O2   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    BGL             48
HETNAM     BGL B-2-OCTYLGLUCOSIDE
FORMUL      BGL    C14 H28 O6

RESIDUE   BGM     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   BR
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      BR     1 C8
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    BGM             37
HETNAM     BGM 8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      BGM    C10 H13 Br1 N5 O7 P1

RESIDUE   BGN     36
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    BGN             36
HETSYN     BGN N-BUTANOYL-GLUCOSAMINE
HETNAM     BGN N-BUTANOYL-2-AMINO-2-DEOXY-GLUCOPYRANOSIDE
FORMUL      BGN    C10 H19 N1 O6

RESIDUE   BGP     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    BGP             29
HETNAM     BGP BETA-GALACTOSE-6-PHOSPHATE
FORMUL      BGP    C6 H13 O9 P1

RESIDUE   BGS     32
CONECT      C2'    4 S1   CS  H2'1 H2'2
CONECT      O2'    1 S1
CONECT      C5     4 C6   C4   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C2     4 C1   O2   C3   H2
CONECT      C4     4 C5   C3   O4   H4
CONECT      C1     4 C2   S1   O5   H1
CONECT      S1     4 C2'  O2'  C1   O1'
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      CS     4 C2'  HS1  HS2  HS3
CONECT      O1'    1 S1
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
END   
HET    BGS             32
HETNAM     BGS BETA-D-GLUCOPYRANOSYLSULFONYLETHANE
FORMUL      BGS    C8 H16 O7 S1

RESIDUE   BGT     32
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HE21 HE22
CONECT      CT     4 C1   C2   C3   OXT
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 CT   C
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 CB   C    N    HA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
END   
HET    BGT             32
HETSYN     BGT GLUTAMINE T-BUTYL ESTER
HETNAM     BGT TERT-BUTYL D-ALPHA-GLUTAMINATE
FORMUL      BGT    C9 H18 N2 O3

RESIDUE   BGX     18
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N1   HC2
CONECT      C3     4 C2   C4   C6   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   N1   HC5
CONECT      C6     4 C3  HC61 HC62 HC63
CONECT      O1     1 C1
CONECT      N1     3 C2   C5   HN1
CONECT      O2     2 C1   HO2
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HN1    1 N1
CONECT      HO2    1 O2
END   
HET    BGX             18
HETNAM     BGX 4-METHYL-PYRROLINE-5-CARBOXYLIC ACID
FORMUL      BGX    C6 H9 N1 O2

RESIDUE   BH0     73
CONECT      C1     4 C2   C9   N3   H11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H44
CONECT      C5     3 C4   C6   H55
CONECT      C6     3 C5   C7   H66
CONECT      C7     3 C6   C8   H77
CONECT      C8     3 C3   C7   H88
CONECT      C9     4 C1   O1   C10  H99
CONECT      O1     2 C9   HO3
CONECT      C10    4 C9   N1  H101 H102
CONECT      N1     3 C10  S1   N2
CONECT      S1     4 N1   O2   C12  O8
CONECT      O2     1 S1
CONECT      N2     3 N1   C11  C15
CONECT      N3     3 C1   C11  C14
CONECT      C11    3 N2   N3   O3
CONECT      O3     1 C11
CONECT      C14    4 N3   C22 H141 H142
CONECT      C15    4 N2   C28 H151 H152
CONECT      C12    3 S1   C31  C32
CONECT      C17    3 C18  C22 H117
CONECT      C18    3 C17  C19 H118
CONECT      C19    3 C18  C20  O4
CONECT      C20    3 C19  C21 H220
CONECT      C21    3 C20  C22 H221
CONECT      C22    3 C14  C17  C21
CONECT      C23    3 C24  C28 H223
CONECT      C24    3 C23  C25 H224
CONECT      C25    3 C24  C26  O5
CONECT      C26    3 C25  C27 H226
CONECT      C27    3 C26  C28 H227
CONECT      C28    3 C15  C23  C27
CONECT      O4     2 C19  HO2
CONECT      O5     2 C25  HO1
CONECT      C31    3 C12  C33 H331
CONECT      C32    3 C12  C34 H332
CONECT      O8     1 S1
CONECT      C33    3 C31  C13  C16
CONECT      C34    3 C32  C13 H334
CONECT      C13    3 C33  C34 H113
CONECT      C16    2 C33  N4
CONECT      N4     1 C16
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H44    1 C4
CONECT      H55    1 C5
CONECT      H66    1 C6
CONECT      H77    1 C7
CONECT      H88    1 C8
CONECT      H99    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H117    1 C17
CONECT     H118    1 C18
CONECT     H220    1 C20
CONECT     H221    1 C21
CONECT     H223    1 C23
CONECT     H224    1 C24
CONECT     H226    1 C26
CONECT     H227    1 C27
CONECT     H331    1 C31
CONECT     H332    1 C32
CONECT     H334    1 C34
CONECT     H113    1 C13
CONECT      HO1    1 O5
CONECT      HO2    1 O4
CONECT      HO3    1 O1
END   
HET    BH0             73
HETNAM     BH0 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO
HETNAM   2 BH0 -[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE
FORMUL      BH0    C32 H30 N4 O6 S1

RESIDUE   BH1    143
CONECT      O1D    1 CGD
CONECT      CGD    3 O1D  O2D  CBD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      CBD    4 CGD  CHA  CAD  HBD
CONECT      CHA    3 CBD  C4D  C1A
CONECT      C4D    3 CHA  C3D  ND
CONECT      C3D    3 C4D  CAD  C2D
CONECT      CAD    3 CBD  C3D  OBD
CONECT      OBD    1 CAD
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C1D    3 C2D  ND   CHD
CONECT      ND     3 C4D  C1D  HD
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 CHD  C3C  NC
CONECT      C3C    4 C4C  CAC  C2C  H3C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      C2C    4 C3C  CMC  C1C  H2C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C1C    3 C2C  NC   CHC
CONECT      NC     3 C4C  C1C  HC
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 CHC  C3B  NB
CONECT      C3B    3 C4B  CAB  C2B
CONECT      CAB    3 C3B  CBB  OBB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      OBB    1 CAB
CONECT      C2B    3 C3B  CMB  C1B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C1B    3 C2B  NB   CHB
CONECT      NB     3 C4B  C1B  HB
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 CHB  C3A  NA
CONECT      C3A    4 C4A  CMA  C2A  H3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C2A    4 C3A  C1A  CAA  H2A
CONECT      C1A    3 CHA  C2A  NA
CONECT      NA     3 C4A  C1A  HA
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      C1     4 O2A  C2  H1C1 H1C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT      C5     4 C3   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      HBD    1 CBD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HD     1 ND
CONECT      HHD    1 CHD
CONECT      H3C    1 C3C
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      H2C    1 C2C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HC     1 NC
CONECT      HHC    1 CHC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HB     1 NB
CONECT      HHB    1 CHB
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      H2A    1 C2A
CONECT      HA     1 NA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BH1            143
HETNAM     BH1 BACTERIOPHEOPHYTIN
FORMUL      BH1    C55 H78 N4 O6

RESIDUE   BH4     32
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N3   N11
CONECT      N8     3 C7   C10  HN8
CONECT      C7     4 N8   C6   H71  H72
CONECT      C6     4 C7   N5   C13  H6
CONECT      N5     3 C6   C9   HN5
CONECT      C4     3 N3   C9   O12
CONECT      N3     3 C2   C4   HN3
CONECT      C10    3 N1   N8   C9
CONECT      C9     3 N5   C4   C10
CONECT      C17    4 C15 H171 H172 H173
CONECT      O16    2 C15  H16
CONECT      C15    4 C17  O16  C13  H15
CONECT      N11    3 C2  H111 H112
CONECT      O12    1 C4
CONECT      C13    4 C6   C15  O14  H13
CONECT      O14    2 C13  H14
CONECT      HN8    1 N8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      HN5    1 N5
CONECT      HN3    1 N3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H16    1 O16
CONECT      H15    1 C15
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H13    1 C13
CONECT      H14    1 O14
END   
HET    BH4             32
HETNAM     BH4 (6R,1'R,2'S)-5,6,7,8 TETRAHYDROBIOPTERIN
FORMUL      BH4    C9 H15 N5 O3

RESIDUE   BH7     51
CONECT      N1     3 C2   C5   HN1
CONECT      C2     4 N1   C3   C6  H21A
CONECT      C3     4 C2   N4   C8   H31
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N1   N4   O9
CONECT      C6     4 C2   S7   H61  H62
CONECT      S7     2 C6   C8
CONECT      C8     4 C3   S7   C10  H81
CONECT      O9     1 C5
CONECT      C10    4 C8   C11  H10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    4 C12  C14  H16  H17
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  H18
CONECT      C17    4 N16  C18  H19  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    4 C18  C20  H23  H24
CONECT      C20    4 C19  C21  H25  H26
CONECT      C21    4 C20  C22  H27  H28
CONECT      C22    3 C21  O23  O24
CONECT      O23    2 C22  H29
CONECT      O24    1 C22
CONECT      HN1    1 N1
CONECT     H21A    1 C2
CONECT      H31    1 C3
CONECT      HN4    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 N16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C21
xxCONECT      H29    1 O23
END   
HET    BH7             51
HETSYN     BH7 6-[5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-PENTA
HETSYN   2 BH7 NOYLAMINO]-HEXANOIC ACID
HETNAM     BH7 E-AMINO BIOTINYL CAPROIC ACID
FORMUL      BH7    C16 H27 N3 O4 S1

RESIDUE   BHA     18
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O2     2 C2   HO2
CONECT      N4     3 C4  HN41 HN42
CONECT     HO2'    1 O2'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    BHA             18
HETNAM     BHA 2-HYDROXY-4-AMINOBENZOIC ACID
FORMUL      BHA    C7 H7 N1 O3

RESIDUE   BHB     39
CONECT      N4     3 C6  HN41 HN42
CONECT      C6     3 N4   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   N3   C41
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 N1   O1   C41
CONECT      O1     1 C7
CONECT      C41    3 C3   C7   C5
CONECT      C5     3 C6   C41  H5
CONECT      C9     4 C2   S1   H91  H92
CONECT      S1     2 C9   C16
CONECT      C16    4 S1   C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C20  C19
CONECT      C20    4 N18 H201 H202 H203
CONECT      C19    4 N18 H191 H192 H193
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1     1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    BHB             39
HETNAM     BHB 2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H-Q
HETNAM   2 BHB UINAZOLIN-4-ONE
FORMUL      BHB    C13 H19 N5 O1 S1

RESIDUE   BHC     30
CONECT      C1     3 CO1  C2   C6
CONECT      CO1    3 C1   O11  O12
CONECT      O11    1 CO1
CONECT      O12    2 CO1  H12
CONECT      C2     3 C1   CO2  C3
CONECT      CO2    3 C2   O21  O22
CONECT      O21    1 CO2
CONECT      O22    2 CO2  H22
CONECT      C3     3 C2   CO3  C4
CONECT      CO3    3 C3   O31  O32
CONECT      O31    1 CO3
CONECT      O32    2 CO3  H32
CONECT      C4     3 C3   CO4  C5
CONECT      CO4    3 C4   O41  O42
CONECT      O41    1 CO4
CONECT      O42    2 CO4  H42
CONECT      C5     3 C4   CO5  C6
CONECT      CO5    3 C5   O51  O52
CONECT      O51    1 CO5
CONECT      O52    2 CO5  H52
CONECT      C6     3 C1   C5   CO6
CONECT      CO6    3 C6   O61  O62
CONECT      O61    1 CO6
CONECT      O62    2 CO6  H62
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
xxCONECT      H32    1 O32
xxCONECT      H42    1 O42
xxCONECT      H52    1 O52
xxCONECT      H62    1 O62
END   
HET    BHC             30
HETNAM     BHC BENZENE HEXACARBOXYLIC ACID
FORMUL      BHC    C12 H6 O12

RESIDUE   BHD     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HOB
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HOB    1 OB
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    BHD             17
HETNAM     BHD BETA-HYDROXYASPARTIC ACID
FORMUL      BHD    C4 H7 N1 O5

RESIDUE   BHF     33
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C8   O2   C10
CONECT      O2     1 C9
CONECT      C10    3 C9   C11  C19
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C10  C18  O1
CONECT      O1     2 C19  C7
CONECT      C7     3 C8   O1   C1
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BHF             33
HETSYN     BHF 7,8-BENZOFLAVONE; ALPHA-NAPHTHOFLAVONE
HETNAM     BHF 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE
FORMUL      BHF    C19 H12 O2

RESIDUE   BHG     42
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    BHG             42
HETNAM     BHG 2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL
FORMUL      BHG    C12 H24 O6

RESIDUE   BHH     22
CONECT      C4     4 C3   H41  H42  H43
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   NE   H11  H12
CONECT      NE     3 C1   CZ   HE1
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   OH  HH11
CONECT      NH2    2 CZ  HH21
CONECT      OH     2 NH1  HH1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HE1    1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT      HH1    1 OH
END   
HET    BHH             22
HETNAM     BHH N-BUTYL-N'-HYDROXYGUANIDINE
FORMUL      BHH    C5 H13 N3 O1

RESIDUE   BHI     29
CONECT      O1     2 C14  HO1
CONECT      O2     2 P5   HO2
CONECT      O3     1 P5
CONECT      O4     2 P5   HO4
CONECT      P5     4 O2   O3   O4   O6
CONECT      O6     2 P5   P9
CONECT      O7     2 P9   HO7
CONECT      O8     1 P9
CONECT      P9     4 O6   O7   O8   O15
CONECT      C10    4 C14  BR  H101 H102
CONECT      C11    4 C14 H111 H112 H113
CONECT      C12    4 C13  O15 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 O1   C10  C11  C13
CONECT      O15    2 P9   C12
CONECT      BR     1 C10
CONECT      HO1    1 O1
xxCONECT      HO2    1 O2
xxCONECT      HO4    1 O4
xxCONECT      HO7    1 O7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    BHI             29
HETNAM     BHI 4-BROMO-3-HYDROXY-3-METHYL BUTYL DIPHOSPHATE
FORMUL      BHI    C5 H13 Br1 O8 P2

RESIDUE   BHL     21
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   HO7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO7    1 O7
END   
HET    BHL             21
HETSYN     BHL 6-BROMOHEXANOL
HETNAM     BHL 6-BROMOHEXAN-1-OL
FORMUL      BHL    C6 H13 Br1 O1

RESIDUE   BHM     31
CONECT     BRAI    1 C13
CONECT      C13    4BRAI  C11 H131 H132
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    3 C11  O10  N09
CONECT      O10    1 C10
CONECT      N09    3 C10  C06  H09
CONECT      C06    3 N09  C05  C01
CONECT      C05    3 C06  C04  H05
CONECT      C01    3 C06  C02  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  N08  C04
CONECT      N08    3 C03  O02  O01
CONECT      O02    1 N08
CONECT      O01    1 N08
CONECT      C04    3 C05  C03  C07
CONECT      C07    4 C04  F01  F02  F03
CONECT      F01    1 C07
CONECT      F02    1 C07
CONECT      F03    1 C07
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H09    1 N09
CONECT      H05    1 C05
CONECT      H01    1 C01
CONECT      H02    1 C02
END   
HET    BHM             31
HETNAM     BHM (R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROM
HETNAM   2 BHM ETHYL)PHENYL]PROPANAMIDE
FORMUL      BHM    C11 H10 Br1 F3 N2 O4

RESIDUE   BHO     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   O1   N
CONECT      O1     1 C
CONECT      N      3 C    O2   HN
CONECT      O2     2 N    HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN     1 N
CONECT      HO2    1 O2
END   
HET    BHO             17
HETNAM     BHO BENZHYDROXAMIC ACID
FORMUL      BHO    C7 H7 N1 O2

RESIDUE   BHP     73
CONECT      C9     4 C8   C10  H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C13    3 O1   C12  N
CONECT      O1     1 C13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C9   C11 H101 H102
CONECT      N      3 C13  C14  H
CONECT      C14    4 N    C15  C29  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  O2
CONECT      O2     2 C19  C22
CONECT      C29    4 C14  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O3   O4T
CONECT      O3     1 C31
CONECT      O4T    2 C31  HXT
CONECT      C22    4 O2   C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C28    3 C23  C27  H28
CONECT      C25    3 C24  C26  H25
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H      1 N
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
xxCONECT      HXT    1 O4T
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    BHP             73
HETNAM     BHP (S)-5-(4-BENZYLOXY-PHENYL)-4-(7-PHENYL-HEPTANOYLAMINO)-
HETNAM   2 BHP PENTANOIC ACID
FORMUL      BHP    C31 H37 N1 O4

RESIDUE   BHQ     38
CONECT      O1     2 C1   HO1
CONECT      O2     2 C4   HO2
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 O2   C3   C5
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   C8   C9   C10
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C7  H101 H102 H103
CONECT      C11    4 C5   C12  C13  C14
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C11 H141 H142 H143
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    BHQ             38
HETSYN     BHQ 2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE
HETNAM     BHQ 2,5-DITERT-BUTYLBENZENE-1,4-DIOL
FORMUL      BHQ    C14 H22 O2

RESIDUE   BHS     32
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     3 C4A  C6   HN5
CONECT      C6     4 N5   C7   C1'  H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C8A  C7   HN8
CONECT      C1'    4 C6   O1'  C2'  H1'
CONECT      O1'    2 C1'  HO1
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H1'    1 C1'
CONECT      HO1    1 O1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    BHS             32
HETNAM     BHS 6S-5,6,7,8-TETRAHYDROBIOPTERIN
FORMUL      BHS    C9 H15 N5 O3

RESIDUE   BI1     55
CONECT      CBD    4 NBC HBD1 HBD2 HBD3
CONECT      NBC    3 CBD  CBE  CBB
CONECT      CBE    4 NBC HBE1 HBE2 HBE3
CONECT      CBB    4 NBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAY HBA1 HBA2
CONECT      CAY    4 CBA  NAH HAY1 HAY2
CONECT      NAH    3 CAY  CAW  CAE
CONECT      CAW    3 NAH  CAG  HAW
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAW  CAD  CAI
CONECT      CAI    3 CAG  CAT  CAJ
CONECT      CAT    3 CAI  OAZ  NAU
CONECT      OAZ    1 CAT
CONECT      NAU    3 CAT  CAV  HAU
CONECT      CAV    3 NAU  OAX  CAJ
CONECT      OAX    1 CAV
CONECT      CAJ    3 CAI  CAV  CAK
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    3 CAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAM  CAS  NAO
CONECT      NAO    3 CAN  CAL  HAO
CONECT      CAL    3 CAK  NAO  HAL
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBD3    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBE3    1 CBE
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAW    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAU    1 NAU
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAO    1 NAO
CONECT      HAL    1 CAL
END   
HET    BI1             55
HETSYN     BI1 RBT205 INHIBITOR
HETNAM     BI1 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-IND
HETNAM   2 BI1 OL-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      BI1    C25 H24 N4 O2

RESIDUE   BI2     59
CONECT      CBD    4 NBC HBD1 HBD2 HBD3
CONECT      NBC    3 CBD  CBG  CBB
CONECT      CBG    4 NBC  CBF HBG1 HBG2
CONECT      CBF    4 CBG  CBE HBF1 HBF2
CONECT      CBE    4 CBF  CBB HBE1 HBE2
CONECT      CBB    4 NBC  CBE  CBA  HBB
CONECT      CBA    4 CBB  CAY HBA1 HBA2
CONECT      CAY    4 CBA  NAH HAY1 HAY2
CONECT      NAH    3 CAY  CAW  CAE
CONECT      CAW    3 NAH  CAG  HAW
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAW  CAD  CAI
CONECT      CAI    3 CAG  CAT  CAJ
CONECT      CAT    3 CAI  OAZ  NAU
CONECT      OAZ    1 CAT
CONECT      NAU    3 CAT  CAV  HAU
CONECT      CAV    3 NAU  OAX  CAJ
CONECT      OAX    1 CAV
CONECT      CAJ    3 CAI  CAV  CAK
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    3 CAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAM  CAS  NAO
CONECT      NAO    3 CAN  CAL  HAO
CONECT      CAL    3 CAK  NAO  HAL
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBD3    1 CBD
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT      HBB    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAW    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAU    1 NAU
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAO    1 NAO
CONECT      HAL    1 CAL
END   
HET    BI2             59
HETNAM     BI2 3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ET
HETNAM   2 BI2 HYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      BI2    C27 H26 N4 O2

RESIDUE   BI3     49
CONECT      NBC    3 CBB HBC1 HBC2
CONECT      CBB    4 NBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAY HBA1 HBA2
CONECT      CAY    4 CBA  NAH HAY1 HAY2
CONECT      NAH    3 CAY  CAW  CAE
CONECT      CAW    3 NAH  CAG  HAW
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAW  CAD  CAI
CONECT      CAI    3 CAG  CAT  CAJ
CONECT      CAT    3 CAI  OAZ  NAU
CONECT      OAZ    1 CAT
CONECT      NAU    3 CAT  CAV  HAU
CONECT      CAV    3 NAU  OAX  CAJ
CONECT      OAX    1 CAV
CONECT      CAJ    3 CAI  CAV  CAK
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    3 CAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAM  CAS  NAO
CONECT      NAO    3 CAN  CAL  HAO
CONECT      CAL    3 CAK  NAO  HAL
CONECT     HBC1    1 NBC
CONECT     HBC2    1 NBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAW    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAU    1 NAU
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAO    1 NAO
CONECT      HAL    1 CAL
END   
HET    BI3             49
HETSYN     BI3 INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINAS
HETSYN   2 BI3 E-1
HETNAM     BI3 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1
HETNAM   2 BI3 H-PYRROLE-2,5-DIONE
FORMUL      BI3    C23 H20 N4 O2

RESIDUE   BI4     59
CONECT      O32    1 C18
CONECT      C18    3 O32  C17  N19
CONECT      C17    3 C18  C16  C21
CONECT      C16    3 C17  C15  C8
CONECT      C15    3 C16  C14  C10
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C10    3 C15  C11  N9
CONECT      C11    3 C12  C10  H11
CONECT      N9     3 C10  C8   HN9
CONECT      C8     3 C16  N9   H8
CONECT      N19    3 C18  C20  H19
CONECT      C20    3 N19  O33  C21
CONECT      O33    1 C20
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C21  C7   C23
CONECT      C7     3 C22  N6   H7
CONECT      C23    3 C22  C5   C1
CONECT      C5     3 C23  C4   N6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C23  C2   H1
CONECT      N6     3 C7   C5   C24
CONECT      C24    4 N6   C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27  N30  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C26  C29  C31
CONECT      C31    4 N30 H311 H312 H313
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      H19    1 N19
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    BI4             59
HETNAM     BI4 3-(1H-INDOL-3-YL)-4-{1-[2-(1-METHYLPYRROLIDIN-2-YL)ETHY
HETNAM   2 BI4 L]-1H-INDOL-3-YL}-1H-PYRROLE-2,5-DIONE
FORMUL      BI4    C27 H26 N4 O2

RESIDUE   BI5     39
CONECT      N1     2 C1   C5
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     4 C1   N2   H61  H62
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   C8   O2
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O1     2 C11  C14
CONECT      C14    3 O1   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      O2     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    BI5             39
HETNAM     BI5 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE
FORMUL      BI5    C19 H16 N2 O2

RESIDUE   BI8     52
CONECT      CB0    4 NAO HB01 HB02 HB03
CONECT      NBC    3 CBB HBC1 HBC2
CONECT      CBB    4 NBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAY HBA1 HBA2
CONECT      CAY    4 CBA  NAH HAY1 HAY2
CONECT      NAH    3 CAY  CAW  CAE
CONECT      CAW    3 NAH  CAG  HAW
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAW  CAD  CAI
CONECT      CAI    3 CAG  CAT  CAJ
CONECT      CAT    3 CAI  OAZ  NAU
CONECT      OAZ    1 CAT
CONECT      NAU    3 CAT  CAV  HAU
CONECT      CAV    3 NAU  OAX  CAJ
CONECT      OAX    1 CAV
CONECT      CAJ    3 CAI  CAV  CAK
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    3 CAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAM  CAS  NAO
CONECT      NAO    3 CB0  CAN  CAL
CONECT      CAL    3 CAK  NAO  HAL
CONECT     HB01    1 CB0
CONECT     HB02    1 CB0
CONECT     HB03    1 CB0
CONECT     HBC1    1 NBC
CONECT     HBC2    1 NBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAW    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAU    1 NAU
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAL    1 CAL
END   
HET    BI8             52
HETNAM     BI8 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1-METHYL-1H-INDO
HETNAM   2 BI8 L-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      BI8    C24 H22 N4 O2

RESIDUE   BIA     51
CONECT      N2     3 C21  C25  C31
CONECT      C3     3 C7   C11  H3
CONECT      C4     3 C10  C31  H4
CONECT      O5     2 C32  H5
CONECT      C6     3 O8   C11  C22
CONECT      C7     3 C3   O9   C32
CONECT      O8     1 C6
CONECT      O9     2 C7   H9
CONECT      C10    3 C4   C37  H10
CONECT      C11    3 C3   C6   C19
CONECT      C12    4 N23  C25 H121 H122
CONECT      N14    3 O17  O18  C28
CONECT      C16    4 C21  N23 H161 H162
CONECT      O17    1 N14
CONECT      O18    1 N14
CONECT      C19    3 C11  C28  H19
CONECT      C21    4 N2   C16 H211 H212
CONECT      C22    4 C6   C27 H221 H222
CONECT      N23    3 C12  C16  C27
CONECT      C24    3 C26  C33  C37
CONECT      C25    4 N2   C12 H251 H252
CONECT      C26    3 C24  C31  H26
CONECT      C27    4 C22  N23 H271 H272
CONECT      C28    3 N14  C19  C32
CONECT      C31    3 N2   C4   C26
CONECT      C32    3 O5   C7   C28
CONECT      C33    4 C24  F37  F38  F39
CONECT      F37    1 C33
CONECT      F38    1 C33
CONECT      F39    1 C33
CONECT      C37    3 C10  C24  H37
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 O5
CONECT      H9     1 O9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H37    1 C37
END   
HET    BIA             51
HETSYN     BIA BIA 3-335
HETNAM     BIA 1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-(TRIFLUOROMETHY
HETNAM   2 BIA L) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE
FORMUL      BIA    C20 H20 F3 N3 O5

RESIDUE   BIB     15
CONECT      O7     1 C5
CONECT      C5     3 O7   O6   C3
CONECT      O6     1 C5
CONECT      C3     4 C5   C2   C4   H3
CONECT      C2     4 C3   H21  H22  H23
CONECT      C4     4 C3   N1   H41  H42
CONECT      N1     3 C4  HN11 HN12
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    BIB             15
HETNAM     BIB BETA-AMINO ISOBUTYRATE
FORMUL      BIB    C4 H8 N1 O2 1-

RESIDUE   BIC     39
CONECT      C1     4 C2   N2   C8   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31  H32
CONECT      C4     4 C5   N1   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   N3   C9
CONECT      C7     3 C6   N2   O1
CONECT      N1     3 C3   C4   N2
CONECT      N2     3 C1   C7   N1
CONECT      O1     1 C7
CONECT      C8     3 C1   O2   H8
CONECT      O2     1 C8
CONECT      N3     3 C6  HN31 HN32
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H8     1 C8
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    BIC             39
HETNAM     BIC 3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZAN
HETNAM   2 BIC ONAN-2-ONE
FORMUL      BIC    C15 H19 N3 O2

RESIDUE   BID    118
CONECT      O5     1 C18
CONECT      C18    3 O5   C16  N2
CONECT      C16    4 C18  C17  C15  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C15    4 C16  O4   C14  H15
CONECT      O4     2 C15  HO4
CONECT      C14    4 C15  N1  H141 H142
CONECT      N1     3 C14  C13  HN1
CONECT      C13    3 N1   O3   C12
CONECT      O3     1 C13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9   O2   H11
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      O2     2 C11  C6
CONECT      C6     4 C7   O2   C5   H6
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   O1   C3
CONECT      O1     1 C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     4 C2  H11A  H12  H13
CONECT      N2     3 C18  C19  HN2
CONECT      C19    4 N2   C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  O6   H22
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  O6   C28  O7
CONECT      O6     2 C22  C27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  O7   C32  H31
CONECT      O7     2 C27  C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    3 C34  C37  H36
CONECT      C37    3 C36  C38  C39
CONECT      C38    4 C37 H381 H382 H383
CONECT      C39    4 C37  C40  O8   H39
CONECT      C40    4 C39 H401 H402 H403
CONECT      O8     2 C39  HO8
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H15    1 C15
CONECT      HO4    1 O4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN1    1 N1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HN2    1 N2
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HO8    1 O8
END   
HET    BID            118
HETSYN     BID (2S,3R)-3-HYDROXY-N-(3-{(2R,3S,6S,8S)-8-[(3S,4E,6S)-6-H
HETSYN   2 BID YDROXY-3,5-DIMETHYLHEPT-4-EN-1-YL]-3-METHYL-1,7-DIOXASP
HETSYN   3 BID IRO[5.5]UNDEC-2-YL}PROPYL)-2-METHYL-4-[({(2S,3S,6R)-3-M
HETSYN   4 BID ETHYL-6-[(3E)-2-OXOPENT-3-EN-1-YL]TETRAHYDRO-2H-PYRAN-2
HETSYN   5 BID -YL}ACETYL)AMINO]BUTANAMIDE
HETNAM     BID BISTRAMIDE A
FORMUL      BID    C40 H68 N2 O8

RESIDUE   BIE     28
CONECT      O5     1 C7
CONECT      C7     3 O5   C4   C8
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   N1   C2
CONECT      N1     3 C3   O4   O3
CONECT      O4     1 N1
CONECT      O3     1 N1
CONECT      C2     3 C3   O2   C1
CONECT      O2     2 C2   H2
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   H1
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    BIE             28
HETSYN     BIE BIA 3-335
HETNAM     BIE (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE
FORMUL      BIE    C13 H9 N1 O5

RESIDUE   BIF     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  C12
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      C8     3 C9   C13  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 CZ   C11  C13
CONECT      C13    3 C8   C12  H13
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
END   
HET    BIF             33
HETSYN     BIF BIPHENYLALANINE
HETNAM     BIF (R)-2-AMINO-3-(4-PHENYLCYCLOHEXYL)PROPANOIC ACID
FORMUL      BIF    C15 H15 N1 O2

RESIDUE   BIH     26
CONECT      O31    1 S3
CONECT      S3     4 O31  O32  O3   C2
CONECT      O32    1 S3
CONECT      O3     2 S3   HO3
CONECT      C2     3 S3   C1   C4
CONECT      C1     3 C2   C    H1
CONECT      C      3 C1   C8A  H
CONECT      C8A    3 C    C5   C4A
CONECT      C5     3 C8A  C7   H5
CONECT      C4A    3 C8A  C4   C9
CONECT      C4     3 C2   C4A  H4
CONECT      C9     3 C4A  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C5   C8   S6
CONECT      S6     4 C7   O6   O61  O1
CONECT      O6     2 S6   HO6
CONECT      O61    1 S6
CONECT      O1     1 S6
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H      1 C
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HO6    1 O6
END   
HET    BIH             26
HETSYN     BIH 2,6-NAPHTHALENEDISULFONIC ACID; 2,6-NAPHTHALENEDISULPHO
HETSYN   2 BIH NIC ACID
HETNAM     BIH NAPHTHALENE-2,6-DISULFONIC ACID
FORMUL      BIH    C10 H8 O6 S2

RESIDUE   BIK     23
CONECT      O6     2 C6   HO6
CONECT      C6     3 O6   C7   C5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   C4A  C1
CONECT      C4A    3 C8A  C5   C4
CONECT      C5     3 C6   C4A  H5
CONECT      C4     3 C4A  C3   H4
CONECT      C1     3 C8A  C2   H1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 C4   C2   C31
CONECT      C31    3 C3   O32  O31
CONECT      O32    2 C31  H32
CONECT      O31    1 C31
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO2    1 O2
xxCONECT      H32    1 O32
END   
HET    BIK             23
HETSYN     BIK 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID
HETNAM     BIK 3,7-DIHYDROXY-2-NAPHTHOIC ACID
FORMUL      BIK    C11 H8 O4

RESIDUE   BIN     49
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   C8   C12
CONECT      C8     3 C7   C11  C18
CONECT      C9     3 C12  C14  N10
CONECT      C11    3 C8   C15  N10
CONECT      C12    3 C7   C9   C13
CONECT      C13    3 C12  O3A  O3B
CONECT      C14    3 C9   O4A  O4B
CONECT      C15    4 C11 H151 H152 H153
CONECT      C16    4 C17 H161 H162 H163
CONECT      C17    4 C16  N10 H171 H172
CONECT      C18    3 C8   O8A  O8
CONECT      C19    4 C20  C21  O8   H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      N10    3 C9   C11  C17
CONECT      O3A    1 C13
CONECT      O3B    2 C13 HOB3
CONECT      O4A    1 C14
CONECT      O4B    2 C14 HOB4
CONECT      O8A    1 C18
CONECT      O8     2 C18  C19
CONECT      CL2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
xxCONECT     HOB3    1 O3B
xxCONECT     HOB4    1 O4B
END   
HET    BIN             49
HETNAM     BIN 2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-ETHYL-5-ISOPROPOXYC
HETNAM   2 BIN ARBONYL-6-METHYL-PYRIDINIUM
FORMUL      BIN    C20 H21 Cl1 N1 O6 1+

RESIDUE   BIO     28
CONECT      N1     2 C2   C8A
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     3 N1   N2   N3
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N8     2 C8A  C7
CONECT      C7     3 N8   C6   H7
CONECT      C6     3 C7   N5   C9
CONECT      N5     2 C4A  C6
CONECT      C9     4 C6   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  HO1
CONECT      C11    4 C10 H111 H112 H113
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 N3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      HO1    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    BIO             28
HETNAM     BIO BIOPTERIN
FORMUL      BIO    C9 H11 N5 O3

RESIDUE   BIP     24
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   C    H2
CONECT      C3     4 C2   I    H31  H32
CONECT      I      1 C3
CONECT      C      4 C2   C1'  H1   H2A
CONECT      C1'    3 C    C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    BIP             24
HETNAM     BIP 2-BENZYL-3-IODOPROPANOIC ACID
FORMUL      BIP    C10 H11 I1 O2

RESIDUE   BIQ     84
CONECT      C1     3 C2   C48  H1
CONECT      C2     3 C1   C3   C45
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   N6   O44
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   C41  H7
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 HN10
CONECT      C11    4 N10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  N14  O15
CONECT      N14    3 C13 H141 H142
CONECT      O15    1 C13
CONECT      C16    3 C11  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19 HN18
CONECT      C19    4 N18  C20  C26  H19
CONECT      C20    3 C19  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C19  C27 H261 H262
CONECT      C27    3 C26  C28  C43
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  O31  C42
CONECT      O31    2 C30  C32
CONECT      C32    3 O31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C41
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  N38
CONECT      N38    3 C37  O39  O40
CONECT      O39    1 N38
CONECT      O40    1 N38
CONECT      C41    4 C7   C34 H411 H412
CONECT      C42    3 C30  C43  H42
CONECT      C43    3 C27  C42  H43
CONECT      O44    1 C5
CONECT      C45    3 C2   C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C1   C47  H48
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
END   
HET    BIQ             84
HETNAM     BIQ BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-15-
HETNAM   2 BIQ [(PROPYLAMINO)CARBONYL]-2-OXA-11,14-DIAZATRICYCLO[15 .2
HETNAM   3 BIQ .2.1~3,7~]DOCOSA-1(19),3(22),4,6,17,20-HEXAEN-9-YL]CARB
HETNAM   4 BIQ AMATE
FORMUL      BIQ    C33 H36 N6 O9

RESIDUE   BIR     56
CONECT      C3     4 C2   H31  H32  H33
CONECT      C2     4 C3   N1   P4   H2
CONECT      N1     3 C2  HN11 HN12
CONECT      P4     4 C2   O6   O5   C7
CONECT      O6     1 P4
CONECT      O5     2 P4   HO5
CONECT      C7     4 P4   C8   H71  H72
CONECT      C8     4 C7   C10  C9   H8
CONECT      C10    3 C8   O23  N24
CONECT      O23    1 C10
CONECT      N24    3 C10  C25  H24
CONECT      C25    4 N24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    3 C25  O28  O29
CONECT      O28    2 C27  H28
CONECT      O29    1 C27
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H2     1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
xxCONECT      HO5    1 O5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
xxCONECT      H28    1 O28
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    BIR             56
HETNAM     BIR N-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'-BIPHEN
HETNAM   2 BIR YL-4-YLMETHYL)PROPANOYL]ALANINE
FORMUL      BIR    C21 H27 N2 O5 P1

RESIDUE   BIS     61
CONECT      PB     4 O2B  O3B  O3A  C11
CONECT      O2B    2 PB  HO2B
CONECT      O3B    1 PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C11    4 PB   F11  F12  C12
CONECT      F11    1 C11
CONECT      F12    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  F51  F52  PN
CONECT      F51    1 C15
CONECT      F52    1 C15
CONECT      PN     4 C15  ON1  ON2  ON3
CONECT      ON1    2 PN   HO1
CONECT      ON2    2 PN   HO2
CONECT      ON3    1 PN
xxCONECT     HO2B    1 O2B
xxCONECT     HO1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
xxCONECT      HO1    1 ON1
xxCONECT      HO2    1 ON2
END   
HET    BIS             61
HETNAM     BIS 1,1,5,5-TETRAFLUOROPHOSPHOPENTYLPHOSPHONIC ACID ADENYLA
HETNAM   2 BIS TE ESTER
FORMUL      BIS    C15 H22 F4 N5 O12 P3

RESIDUE   BIT     38
CONECT      O2     1 C4
CONECT      C4     3 O2   C5   C3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C18  C8
CONECT      C18    4 C7  H181 H182 H183
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C3     4 C4   C11  O1   C2
CONECT      C11    3 C3   N2   N1
CONECT      N2     2 C10  C11
CONECT      O1     2 C3   HO1
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N1   H11  H12
CONECT      N1     3 C11  C1   C12
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H6     1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    BIT             38
HETSYN     BIT (S)-BLEBBISTATIN, (3AS)-3A-HYDROXY-6-METHYL-1-PHENYL-3,
HETSYN   2 BIT 3A-DIHYDRO-1H-PYRROLO[2,3-B]QUINOLIN-4(2H)-ONE
HETNAM     BIT (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B]
HETNAM   2 BIT -7-METHYLQUINOLIN-4-ONE
FORMUL      BIT    C18 H16 N2 O2

RESIDUE   BIV     90
CONECT      O2     2 C3   HO2
CONECT      O3     2 C25  HO3
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 O3   C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O1     2 C1   HO1
CONECT      C21    4 C20  C28 H211 H212
CONECT      C28    4 C21  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  O4   C32  C33
CONECT      O4     2 C30  HO4
CONECT      C32    4 C30 H321 H322 H323
CONECT      C33    4 C30 H331 H332 H333
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HO4    1 O4
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    BIV             90
HETSYN     BIV GEMINI
HETNAM     BIV 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL
HETNAM   2 BIV , 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E)
FORMUL      BIV    C32 H54 O4

RESIDUE   BIZ     94
CONECT      C      3 O    N1   N1'
CONECT      O      1 C
CONECT      N1     3 C    C2   HN1
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      N8     3 C5   C9   HN8
CONECT      C9     3 N8   C10  C11
CONECT      C10    3 C4   C9   H10
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  C17
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  C16  C18  H15
CONECT      C16    3 C15  C17  C23
CONECT      C17    3 N13  C16  C19
CONECT      C18    4 C15 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  O21  C22
CONECT      O21    2 C20  HO2
CONECT      C22    3 C20  C23  N27
CONECT      C23    3 C16  C22  C24
CONECT      C24    3 C23  C25  C26
CONECT      C25    3 C24  N27  H25
CONECT      C26    4 C24 H261 H262 H263
CONECT      N27    3 C22  C25  HN7
CONECT      N1'    3 C    C2' HN1'
CONECT      C2'    3 N1'  C3'  C7'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  CA'
CONECT      C5'    3 C4'  C6'  N8'
CONECT      C6'    3 C5'  C7'  H6'
CONECT      C7'    3 C2'  C6'  H7'
CONECT      N8'    3 C5'  C9' HN8'
CONECT      C9'    3 N8'  CA'  CB'
CONECT      CA'    3 C4'  C9' H10'
CONECT      CB'    3 C9'  OC'  ND'
CONECT      OC'    1 CB'
CONECT      ND'    3 CB'  CE'  CH'
CONECT      CE'    4 ND'  CF' H4'1 H4'2
CONECT      CF'    4 CE'  CG'  CI' H15'
CONECT      CG'    3 CF'  CH'  CN'
CONECT      CH'    3 ND'  CG'  CJ'
CONECT      CI'    4 CF' H8'1 H8'2 H8'3
CONECT      CJ'    3 CH'  CK' H19'
CONECT      CK'    3 CJ'  OL'  CM'
CONECT      OL'    2 CK' HO2'
CONECT      CM'    3 CK'  CN'  NR'
CONECT      CN'    3 CG'  CM'  CO'
CONECT      CO'    3 CN'  CP'  CQ'
CONECT      CP'    3 CO'  NR' H25'
CONECT      CQ'    4 CO' H6'1 H6'2 H6'3
CONECT      NR'    3 CM'  CP' HN7'
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      HO2    1 O21
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HN7    1 N27
CONECT     HN1'    1 N1'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN8'    1 N8'
CONECT     H10'    1 CA'
CONECT     H4'1    1 CE'
CONECT     H4'2    1 CE'
CONECT     H15'    1 CF'
CONECT     H8'1    1 CI'
CONECT     H8'2    1 CI'
CONECT     H8'3    1 CI'
CONECT     H19'    1 CJ'
CONECT     HO2'    1 OL'
CONECT     H25'    1 CP'
CONECT     H6'1    1 CQ'
CONECT     H6'2    1 CQ'
CONECT     H6'3    1 CQ'
CONECT     HN7'    1 NR'
END   
HET    BIZ             94
HETNAM     BIZ BIZELESIN
FORMUL      BIZ    C43 H38 N8 O5

RESIDUE   BJH     33
CONECT      C2     4 C1   C5   H21  H22
CONECT      C1     4 C2   N1   B    H1
CONECT      N1     3 C1   C3   HN1
CONECT      C3     3 N1   C4   O2
CONECT      C4     4 C3   H41  H42  H43
CONECT      O2     1 C3
CONECT      C11    3 O3   O4   C9
CONECT      O3     2 C11  HO3
CONECT      O4     1 C11
CONECT      B      3 C1   OB1  OB2
CONECT      OB1    2 B   HOB1
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C2   C6   C10
CONECT      C7     3 C6   C8   H7
CONECT      C10    3 C5   C9   O5
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C11  C10  C8
CONECT      OB2    2 B   HOB2
CONECT      O5     2 C10  HO5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HO3    1 O3
CONECT     HOB1    1 OB1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HOB2    1 OB2
CONECT      HO5    1 O5
END   
HET    BJH             33
HETNAM     BJH 1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BOR
HETNAM   2 BJH ONIC ACID
FORMUL      BJH    C11 H14 B1 N1 O6

RESIDUE   BJI     32
CONECT      C2     4 C1   C5   H21  H22
CONECT      C1     4 C2   N1   B    H1
CONECT      N1     3 C1   C3   HN1
CONECT      C3     3 N1   C4   O2
CONECT      C4     4 C3   H41  H42  H43
CONECT      O2     1 C3
CONECT      C11    3 O3   O4   C9
CONECT      O3     2 C11  HO3
CONECT      O4     1 C11
CONECT      B      3 C1   OB1  OB2
CONECT      OB1    2 B   HOB1
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C2   C6   C10
CONECT      C7     3 C6   C8   H7
CONECT      C10    3 C5   C9   H10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C11  C10  C8
CONECT      OB2    2 B   HOB2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HO3    1 O3
CONECT     HOB1    1 OB1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT     HOB2    1 OB2
END   
HET    BJI             32
HETNAM     BJI 1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID
FORMUL      BJI    C11 H14 B1 N1 O5

RESIDUE   BJP     42
CONECT      C2     4 C1   C5   H21  H22
CONECT      C1     4 C2   B    N1   H1
CONECT      C11    3 O3   O4   C9
CONECT      O3     2 C11  HO3
CONECT      O4     1 C11
CONECT      B      3 C1   OB1  OB2
CONECT      OB1    2 B   HOB1
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C2   C6   C10
CONECT      C7     3 C6   C8   H7
CONECT      C10    3 C5   C9   H10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C11  C10  C8
CONECT      OB2    2 B   HOB2
CONECT      C19    3 C20  C24  C25
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C19  C23 H241
CONECT      C25    4 C19  C26 H251 H252
CONECT      C26    3 C25  O6   N1
CONECT      O6     1 C26
CONECT      N1     3 C1   C26  HN1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HO3    1 O3
CONECT     HOB1    1 OB1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT     HOB2    1 OB2
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HN1    1 N1
END   
HET    BJP             42
HETNAM     BJP (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC
HETNAM   2 BJP  ACID
FORMUL      BJP    C17 H18 B1 N1 O5

RESIDUE   BL5    112
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    4 C8   C11  N16  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14 H151 H152
CONECT      N16    3 C10  C17  H16
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  C24  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C19  N25 H241 H242
CONECT      N25    3 C24  N26  H25
CONECT      N26    3 N25  C27  H26
CONECT      C27    4 N26  C32 H271 H272
CONECT      C32    4 C27  C31  C34  H32
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29 H281 H282 H283
CONECT      C34    3 C32  O33  N35
CONECT      O33    1 C34
CONECT      N35    3 C34  C41  H35
CONECT      C41    4 N35  C40  C43  H41
CONECT      C40    4 C41  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  N36 H371 H372
CONECT      N36    3 C37 H361 H362
CONECT      C43    3 C41  O42  N44
CONECT      O42    1 C43
CONECT      N44    3 C43  C45  H44
CONECT      C45    3 N44  C46  C50
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C45  C49  H50
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 N25
CONECT      H26    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H32    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H35    1 N35
CONECT      H41    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT      H44    1 N44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
END   
HET    BL5            112
HETNAM     BL5 2-{N'-[2-(5-AMINO-1-PHENYLCARBAMOYL-PENTYLCARBAMOYL)-HE
HETNAM   2 BL5 XYL]-HYDRAZINOMETHYL}-HEXANOIC ACID(5-AMINO-1-PHENYLCAR
HETNAM   3 BL5 BAMOYL-PENTYL)-AMIDE
FORMUL      BL5    C38 H62 N8 O4

RESIDUE   BLA     77
CONECT      CHA    3 C1A  C4D  HHA
CONECT      NA     3 C1A  C4A  HA
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 NA   C3A  CHB
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      CHB    3 C4A  C1B  HHB
CONECT      NB     3 C1B  C4B  HB
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  OB
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      OB     1 C4B
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 C1C  C4C  HC
CONECT      C1C    3 NC   C2C  OC
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 NC   C3C  CHD
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      OC     1 C1C
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      CHD    3 C4C  C1D  HHD
CONECT      ND     2 C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HA     1 NA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT      HHB    1 CHB
CONECT      HB     1 NB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HC     1 NC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HHD    1 CHD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    BLA             77
HETNAM     BLA BILIVERDINE IX ALPHA
FORMUL      BLA    C33 H34 N4 O6

RESIDUE   BLB    183
CONECT      NA     3 C1   HA2  HA1
CONECT      C2     4 C1   C3   NB   H2
CONECT      C1     3 NA   C2   O1
CONECT      O1     1 C1
CONECT      NC     3 C3   C6   HNC
CONECT      C3     4 C2   NC   H3E  H3X
CONECT      NB     3 C2   HB1  HB2
CONECT      ND     3 C4   HD2  HD1
CONECT      C5     4 C4   C6   H5E  H5X
CONECT      C4     3 ND   C5   O4
CONECT      O4     1 C4
CONECT      C8     3 C9   NE   NF
CONECT      C9     3 C8   C10  CA
CONECT      C10    3 C9   NG   C12
CONECT      NG     2 C10  C7
CONECT      C7     3 NG   NE   C6
CONECT      NE     2 C8   C7
CONECT      C6     4 NC   C5   C7   H6
CONECT      NF     3 C8   HF2  HF1
CONECT      CA     4 C9   HAA  HAB  HAC
CONECT      C12    3 C10  O12  NH
CONECT      O12    1 C12
CONECT      NH     3 C12  C13  HNH
CONECT      C13    4 NH   C30  C14  H13
CONECT      C30    3 C13  O30  NK
CONECT      O30    1 C30
CONECT      C14    4 C13  C27  OH1  H14
CONECT      C27    3 C14  NJ   C28
CONECT      OH1    2 C14  C63
CONECT      NJ     2 C27  C29
CONECT      C28    3 C27  NI   H28
CONECT      C29    3 NJ   NI   H29
CONECT      NI     3 C28  C29  HNI
CONECT      NK     3 C30  C31  HNK
CONECT      C34    4 C36  C33  CC   H34
CONECT      C36    3 C34  O36  NL
CONECT      O36    1 C36
CONECT      OH2    2 C33  HO2
CONECT      C31    4 NK   CB   C33  H31
CONECT      CB     4 C31  HBA  HBB  HBC
CONECT      C33    4 C34  OH2  C31  H33
CONECT      CC     4 C34  HCB  HCC  HCA
CONECT      NL     3 C36  C37  HNL
CONECT      C37    4 NL   C40  C38  H37
CONECT      C40    3 C37  O40  NM
CONECT      O40    1 C40
CONECT      C38    4 C37  OH3  CD   H38
CONECT      OH3    2 C38  HO3
CONECT      CD     4 C38  HDB  HDC  HDA
CONECT      NM     3 C40  C41  HNM
CONECT      C42    4 C43  C41  H2E  H2X
CONECT      C49    3 O49  C48  NP
CONECT      O49    1 C49
CONECT      C43    3 C42  S43  NN
CONECT      C41    4 NM   C42  H1E  H1X
CONECT      S43    2 C43  C44
CONECT      C44    3 S43  C45  H44
CONECT      C45    3 C44  NN   C46
CONECT      NN     2 C43  C45
CONECT      C47    3 C48  S46  H47
CONECT      C48    3 C49  C47  NO
CONECT      NO     2 C48  C46
CONECT      C46    3 C45  NO   S46
CONECT      S46    2 C47  C46
CONECT      NP     3 C49  C50  HNP
CONECT      C50    4 NP   C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  NR  H531 H532
CONECT      C54    3 NR   NS   NT
CONECT      NR     3 C53  C54  HNR
CONECT      NS     3 C54 HNS1 HNS2
CONECT      NT     3 C54 HNT1 HNT2
CONECT      O59    2 C59 HO59
CONECT      O58    2 C58 HO58
CONECT      C61    4 O61  C60 H611 H612
CONECT      O61    2 C61 HO61
CONECT      O56    2 C57  C64
CONECT      C60    4 C61  O62  C59  H60
CONECT      O62    2 C60  C63
CONECT      C63    4 OH1  O62  C57  H63
CONECT      C57    4 O56  C63  C58  H57
CONECT      C58    4 O58  C57  C59  H58
CONECT      C59    4 O59  C60  C58  H59
CONECT      C69    4 C68  C64  O69  H69
CONECT      C68    4 C69  C67  O68  H68
CONECT      C67    4 C68  C65  O67  H67
CONECT      C65    4 C67  O64  C66  H65
CONECT      O64    2 C65  C64
CONECT      C64    4 O56  C69  O64  H64
CONECT      O68    2 C68  C70
CONECT      O67    2 C67 HO67
CONECT      O69    2 C69 HO69
CONECT      NQ     3 C70 HNQ1 HNQ2
CONECT      C70    3 O68  NQ   O70
CONECT      O70    1 C70
CONECT      O66    2 C66 HO66
CONECT      C66    4 C65  O66 H661 H662
CONECT      HA2    1 NA
CONECT      HA1    1 NA
CONECT      H2     1 C2
CONECT      HNC    1 NC
CONECT      H3E    1 C3
CONECT      H3X    1 C3
CONECT      HB1    1 NB
CONECT      HB2    1 NB
CONECT      HD2    1 ND
CONECT      HD1    1 ND
CONECT      H5E    1 C5
CONECT      H5X    1 C5
CONECT      H6     1 C6
CONECT      HF2    1 NF
CONECT      HF1    1 NF
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HAC    1 CA
CONECT      HNH    1 NH
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HNI    1 NI
CONECT      HNK    1 NK
CONECT      H34    1 C34
CONECT      HO2    1 OH2
CONECT      H31    1 C31
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HBC    1 CB
CONECT      H33    1 C33
CONECT      HCB    1 CC
CONECT      HCC    1 CC
CONECT      HCA    1 CC
CONECT      HNL    1 NL
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      HO3    1 OH3
CONECT      HDB    1 CD
CONECT      HDC    1 CD
CONECT      HDA    1 CD
CONECT      HNM    1 NM
CONECT      H2E    1 C42
CONECT      H2X    1 C42
CONECT      H1E    1 C41
CONECT      H1X    1 C41
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      HNP    1 NP
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      HNR    1 NR
CONECT     HNS1    1 NS
CONECT     HNS2    1 NS
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
CONECT     HO59    1 O59
CONECT     HO58    1 O58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H60    1 C60
CONECT      H63    1 C63
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H69    1 C69
CONECT      H68    1 C68
CONECT      H67    1 C67
CONECT      H65    1 C65
CONECT      H64    1 C64
CONECT     HO67    1 O67
CONECT     HO69    1 O69
CONECT     HNQ1    1 NQ
CONECT     HNQ2    1 NQ
CONECT     HO66    1 O66
CONECT     H661    1 C66
CONECT     H662    1 C66
END   
HET    BLB            183
HETNAM     BLB BLEOMYCIN B2
FORMUL      BLB    C55 H85 N20 O21 S2 1+

RESIDUE   BLE     23
CONECT      CA     4 CB   N    B    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N      3 CA   H    HN2
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    BLE             23
HETNAM     BLE LEUCINE BORONIC ACID
FORMUL      BLE    C5 H14 B1 N1 O2

RESIDUE   BLG     65
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   CB
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S4
CONECT      S4     4 O4   O41  O42  O43
CONECT      O41    1 S4
CONECT      O42    1 S4
CONECT      O43    2 S4  HO43
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      CA     4 CB   N    C9   HA
CONECT      CB     4 O1   CA   CG   HB
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   N    C10  HD
CONECT      N      4 CA   CD   HN1 HN2A
CONECT      C9     4 CA   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      C10    3 CD   O10  N3
CONECT      O10    1 C10
CONECT      N3     3 C10  C11  HN3
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11  S   H121 H122
CONECT      S      4 C12  OS1  OS2  OS3
CONECT      OS1    1 S
CONECT      OS2    1 S
CONECT      OS3    2 S   HOS3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO3    1 O3
CONECT     HO43    1 O43
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD     1 CD
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
CONECT      HN3    1 N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HOS3    1 OS3
END   
HET    BLG             65
HETSYN     BLG BULGECIN A
HETNAM     BLG 4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDRO
HETNAM   2 BLG XY-L-PROLINE-TAURINE
FORMUL      BLG    C16 H30 N3 O14 S2 1+

RESIDUE   BLI     66
CONECT      N1     3 C1   C5   C01
CONECT      C1     4 N1   C2   C06  H11
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2   C4   S1
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     3 N1   C4   O11
CONECT      O11    1 C5
CONECT      C01    4 N1   C09  C03 H011
CONECT      C09    3 C01  O09  N10
CONECT      O09    1 C09
CONECT      N10    3 C09  C1' H101
CONECT      C03    4 C01  C06 H031 H032
CONECT      C06    4 C1   C03 H061 H062
CONECT      S1     4 N3   O2   C02  O1
CONECT      O2     1 S1
CONECT      C02    4 S1   C6B H021 H022
CONECT      O1     1 S1
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3'  C4' H2'1
CONECT      C3'    4 C2'  C7' H3'1 H3'2
CONECT      C7'    4 C3'  N1' H7'1 H7'2
CONECT      C4'    4 C2'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  N1' H5'1 H5'2
CONECT      N1'    3 C7'  C5'  C6'
CONECT      C6'    3 N1'  N2'  N3'
CONECT      N2'    3 C6' HN21 HN22
CONECT      N3'    2 C6'  O3'
CONECT      O3'    2 N3' HO31
CONECT      C6B    3 C02  C1B  C5B
CONECT      C1B    3 C6B  C2B H1A1
CONECT      C2B    3 C1B  C3B H2A1
CONECT      C3B    3 C2B  C4B H3A1
CONECT      C4B    3 C3B  C5B H4A1
CONECT      C5B    3 C6B  C4B H5A1
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H011    1 C01
CONECT     H101    1 N10
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HO31    1 O3'
CONECT     H1A1    1 C1B
CONECT     H2A1    1 C2B
CONECT     H3A1    1 C3B
CONECT     H4A1    1 C4B
CONECT     H5A1    1 C5B
END   
HET    BLI             66
HETNAM     BLI 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]P
HETNAM   2 BLI YRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-P
HETNAM   3 BLI IPERIDIN-4-YLMETHYL]-AMIDE
FORMUL      BLI    C22 H32 N6 O5 S1

RESIDUE   BLL     92
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  C22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      C22    4 C18  C23 H221 H222
CONECT      C23    4 C01  C22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C46  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C45  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C41  C44  H45
CONECT      C46    4 C39  O47  C48  H46
CONECT      O47    2 C46  H47
CONECT      C48    4 C41  C46 H481 H482
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 O47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BLL             92
HETNAM     BLL (2R,3R,4R,5R)-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-
HETNAM   2 BLL 2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANE
HETNAM   3 BLL DIAMIDE
FORMUL      BLL    C40 H44 N2 O6

RESIDUE   BLM    181
CONECT      NA     3 C1   HA2  HA1
CONECT      C2     4 C1   C3   NB   H2
CONECT      C1     3 NA   C2   O1
CONECT      O1     1 C1
CONECT      NC     3 C3   C6   HNC
CONECT      C3     4 C2   NC   H3E  H3X
CONECT      NB     3 C2   HB1  HB2
CONECT      ND     3 C4   HD2  HD1
CONECT      C5     4 C4   C6   H5E  H5X
CONECT      C4     3 ND   C5   O4
CONECT      O4     1 C4
CONECT      C8     3 C9   NE   NF
CONECT      C9     3 C8   C10  CA
CONECT      C10    3 C9   NG   C12
CONECT      NG     2 C10  C7
CONECT      C7     3 NG   NE   C6
CONECT      NE     2 C8   C7
CONECT      C6     4 NC   C5   C7   H6
CONECT      NF     3 C8   HF2  HF1
CONECT      CA     4 C9   HAA  HAB  HAC
CONECT      C12    3 C10  O12  NH
CONECT      O12    1 C12
CONECT      NH     3 C12  C13  HNH
CONECT      C13    4 NH   C30  C14  H13
CONECT      C30    3 C13  O30  NK
CONECT      O30    1 C30
CONECT      C14    4 C13  C27  OH1  H14
CONECT      C27    3 C14  NJ   C28
CONECT      OH1    2 C14  C63
CONECT      NJ     2 C27  C29
CONECT      C28    3 C27  NI   H28
CONECT      C29    3 NJ   NI   H29
CONECT      NI     3 C28  C29  HNI
CONECT      NK     3 C30  C31  HNK
CONECT      C34    4 C36  C33  CC   H34
CONECT      C36    3 C34  O36  NL
CONECT      O36    1 C36
CONECT      OH2    2 C33  HO2
CONECT      C31    4 NK   CB   C33  H31
CONECT      CB     4 C31  HBA  HBB  HBC
CONECT      C33    4 C34  OH2  C31  H33
CONECT      CC     4 C34  HCB  HCC  HCA
CONECT      NL     3 C36  C37  HNL
CONECT      C37    4 NL   C40  C38  H37
CONECT      C40    3 C37  O40  NM
CONECT      O40    1 C40
CONECT      C38    4 C37  OH3  CD   H38
CONECT      OH3    2 C38  HO3
CONECT      CD     4 C38  HDB  HDC  HDA
CONECT      NM     3 C40  C41  HNM
CONECT      C42    4 C43  C41  H2E  H2X
CONECT      C49    3 O49  C48  NP
CONECT      O49    1 C49
CONECT      C43    3 C42  S43  NN
CONECT      C41    4 NM   C42  H1E  H1X
CONECT      S43    2 C43  C44
CONECT      C44    3 S43  C45  H44
CONECT      C45    3 C44  NN   C46
CONECT      NN     2 C43  C45
CONECT      C47    3 C48  S46  H47
CONECT      C48    3 C49  C47  NO
CONECT      NO     2 C48  C46
CONECT      C46    3 C45  NO   S46
CONECT      S46    2 C47  C46
CONECT      NP     3 C49  C50  HNP
CONECT      C50    4 NP   C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  S53 H521 H522
CONECT      S53    4 C52  C55  C54  H53
CONECT      C55    4 S53 H551 H552 H553
CONECT      C54    4 S53 H541 H542 H543
CONECT      O59    2 C59 HO59
CONECT      O58    2 C58 HO58
CONECT      C61    4 O61  C60 H611 H612
CONECT      O61    2 C61 HO61
CONECT      O56    2 C57  C64
CONECT      C60    4 C61  O62  C59  H60
CONECT      O62    2 C60  C63
CONECT      C63    4 OH1  O62  C57  H63
CONECT      C57    4 O56  C63  C58  H57
CONECT      C58    4 O58  C57  C59  H58
CONECT      C59    4 O59  C60  C58  H59
CONECT      C69    4 C68  C64  O69  H69
CONECT      C68    4 C69  C67  O68  H68
CONECT      C67    4 C68  C65  O67  H67
CONECT      C65    4 C67  O64  C66  H65
CONECT      O64    2 C65  C64
CONECT      C64    4 O56  C69  O64  H64
CONECT      O68    2 C68  C70
CONECT      O67    2 C67 HO67
CONECT      O69    2 C69 HO69
CONECT      NQ     3 C70 HNQ1 HNQ2
CONECT      C70    3 O68  NQ   O70
CONECT      O70    1 C70
CONECT      O66    2 C66 HO66
CONECT      C66    4 C65  O66 H661 H662
CONECT      HA2    1 NA
CONECT      HA1    1 NA
CONECT      H2     1 C2
CONECT      HNC    1 NC
CONECT      H3E    1 C3
CONECT      H3X    1 C3
CONECT      HB1    1 NB
CONECT      HB2    1 NB
CONECT      HD2    1 ND
CONECT      HD1    1 ND
CONECT      H5E    1 C5
CONECT      H5X    1 C5
CONECT      H6     1 C6
CONECT      HF2    1 NF
CONECT      HF1    1 NF
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HAC    1 CA
CONECT      HNH    1 NH
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HNI    1 NI
CONECT      HNK    1 NK
CONECT      H34    1 C34
CONECT      HO2    1 OH2
CONECT      H31    1 C31
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HBC    1 CB
CONECT      H33    1 C33
CONECT      HCB    1 CC
CONECT      HCC    1 CC
CONECT      HCA    1 CC
CONECT      HNL    1 NL
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      HO3    1 OH3
CONECT      HDB    1 CD
CONECT      HDC    1 CD
CONECT      HDA    1 CD
CONECT      HNM    1 NM
CONECT      H2E    1 C42
CONECT      H2X    1 C42
CONECT      H1E    1 C41
CONECT      H1X    1 C41
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      HNP    1 NP
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H53    1 S53
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     HO59    1 O59
CONECT     HO58    1 O58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H60    1 C60
CONECT      H63    1 C63
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H69    1 C69
CONECT      H68    1 C68
CONECT      H67    1 C67
CONECT      H65    1 C65
CONECT      H64    1 C64
CONECT     HO67    1 O67
CONECT     HO69    1 O69
CONECT     HNQ1    1 NQ
CONECT     HNQ2    1 NQ
CONECT     HO66    1 O66
CONECT     H661    1 C66
CONECT     H662    1 C66
END   
HET    BLM            181
HETSYN     BLM N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE
HETNAM     BLM BLEOMYCIN A2
FORMUL      BLM    C55 H85 N17 O21 S3

RESIDUE   BLN     59
CONECT      C1     3 O1   N1   N
CONECT      C2     4 C3   N1  HC21 HC22
CONECT      C3     4 C2   O2  HC31 HC32
CONECT      C5     4 C6   O2  HC51 HC52
CONECT      C6     4 C5   N1  HC61 HC62
CONECT      O1     1 C1
CONECT      O2     2 C3   C5
CONECT      N1     3 C1   C2   C6
CONECT      N      3 C1   CA   HN
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD1  CD2  HCG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N'
CONECT      O      1 C
CONECT      CB'    4 OG   CA' HB'1 HB'2
CONECT      N'     3 C    CA'  HN'
CONECT      OG     2 CB'  CD
CONECT      CD     4 OG   C1' HCD1 HCD2
CONECT      C1'    3 CD   C2'  C6'
CONECT      C2'    3 C1'  C3' H2'C
CONECT      C3'    3 C2'  C4' H3'C
CONECT      C4'    3 C3'  C5' H4'C
CONECT      C5'    3 C4'  C6' H5'C
CONECT      C6'    3 C1'  C5' H6'C
CONECT      C'     2 N40  CA'
CONECT      N40    1 C'
CONECT      CA'    4 CB'  N'   C'  HA'C
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HN     1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HCG    1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HN'    1 N'
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     H2'C    1 C2'
CONECT     H3'C    1 C3'
CONECT     H4'C    1 C4'
CONECT     H5'C    1 C5'
CONECT     H6'C    1 C6'
CONECT     HA'C    1 CA'
END   
HET    BLN             59
HETNAM     BLN MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-
HETNAM   2 BLN ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE
FORMUL      BLN    C21 H30 N4 O4

RESIDUE   BLP     52
CONECT      O8     1 N5
CONECT      N5     3 O8   O7   C16
CONECT      O7     1 N5
CONECT      C16    3 N5   C15  C11
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C10
CONECT      C10    3 C11  O6   N4
CONECT      O6     1 C10
CONECT      N4     3 C10  C9   HN4
CONECT      C9     4 N4   C8   H91  H92
CONECT      C8     3 C9   O5   N3
CONECT      O5     1 C8
CONECT      N3     3 C8   N2   HN3
CONECT      N2     3 N3   C7   HN2
CONECT      C7     4 N2   C6   H71  H72
CONECT      C6     3 C7   C17  C4
CONECT      C17    3 C6   O9   C2
CONECT      O9     2 C17  HO9
CONECT      C2     3 C17  C1   N1
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C4     3 C6   C3   C5
CONECT      C3     3 C4   N1   H3
CONECT      N1     2 C2   C3
CONECT      C5     4 C4   O1   H51  H52
CONECT      O1     2 C5   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O4     1 P1
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HN4    1 N4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN3    1 N3
CONECT      HN2    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO9    1 O9
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
END   
HET    BLP             52
HETNAM     BLP (5-HYDROXY-6-METHYL-4-((2-(2-(2-NITROBENZAMIDO)ACETYL)H
HETNAM   2 BLP YDRAZINYL)METHYL)PYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHA
HETNAM   3 BLP TE
FORMUL      BLP    C17 H20 N5 O9 P1

RESIDUE   BLS     56
CONECT      O4     2 C6'  HO4
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  N6   H4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      O3     1 C6'
CONECT      C6'    3 O4   C5'  O3
CONECT      N6     3 C4'  C7   HN6
CONECT      C7     3 N6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N9   C10  H9
CONECT      N9     3 C9  HN91 HN92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C14
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    3 N12  N14  N15
CONECT      N14    2 C14 HN14
CONECT      N15    3 C14 H151 H152
CONECT      HO4    1 O4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HN6    1 N6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HN14    1 N14
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    BLS             56
HETNAM     BLS BLASTICIDIN S
FORMUL      BLS    C17 H26 N8 O5

RESIDUE   BLT     38
CONECT      C1     4 O1   C2   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   SE4  H31  H32
CONECT      SE4    3 C3   C5   C7
CONECT      C5     4 C1   SE4  C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 SE4  C8   H71  H72
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  H10
CONECT      O9     2 C9   S9
CONECT      S9     4 O9   O11  O12  O13
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      O13    1 S9
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 O10
END   
HET    BLT             38
HETSYN     BLT DIASTEREOMER OF SELENO-SALACINOL
HETNAM     BLT 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL
HETNAM   2 BLT ]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT
FORMUL      BLT    C9 H18 O9 S1 Se1 2-

RESIDUE   BLV     77
CONECT      NA     3 C1A  C4A  HA
CONECT      C1A    3 NA   C2A  OA
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 NA   C3A  CHB
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      OA     1 C1A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      CHB    3 C4A  C1B  HHB
CONECT      NB     3 C1B  C4B  HB
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  CHC
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      CHC    3 C4B  C1C  HHC
CONECT      NC     3 C1C  C4C  HC
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 NC   C3C  CHD
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      CHD    3 C4C  C1D  HHD
CONECT      ND     2 C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 ND   C3D  OD
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      OD     1 C4D
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HA     1 NA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT      HHB    1 CHB
CONECT      HB     1 NB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HHC    1 CHC
CONECT      HC     1 NC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HHD    1 CHD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    BLV             77
HETNAM     BLV BILIVERDIN IX GAMMA CHROMOPHORE
FORMUL      BLV    C33 H34 N4 O6

RESIDUE   BLY     26
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      B      3 CA   O    OXT
CONECT      O      2 B    HO
CONECT      OXT    2 B    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      HO     1 O
CONECT      HXT    1 OXT
END   
HET    BLY             26
HETNAM     BLY LYSINE BORONIC ACID
FORMUL      BLY    C5 H16 B1 N2 O2 1+

RESIDUE   BLZ     51
CONECT      C1     4 O2   H11  H12 H13A
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C29
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C27
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   H7
CONECT      N8     3 C7   C9   C27
CONECT      C9     3 N8   C10  S23
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O12  C22
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  CL2
CONECT      CL2    1 C20
CONECT      C22    3 C11  S23  C24
CONECT      S23    2 C9   C22
CONECT      C24    3 C22  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24 H261 H262
CONECT      C27    3 C5   N8   C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C3   C28  O30
CONECT      O30    2 C29  C31
CONECT      C31    4 O30 H311 H312 H313
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H28    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    BLZ             51
HETNAM     BLZ 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CH
HETNAM   2 BLZ LOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE
FORMUL      BLZ    C22 H20 Cl1 N3 O4 S1

RESIDUE   BM1     35
CONECT      S1     2 C2   C5
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      C5     4 S1   N4   C12  C13
CONECT      N4     3 C3   C5   C6
CONECT      C6     3 N4   OE   C7
CONECT      OE     1 C6
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C5   C7   C11
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C12  C10 H111
CONECT      C13    3 C5   C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  CA   C16
CONECT      CA     4 C15  HA1  HA2  HA3
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
END   
HET    BM1             35
HETSYN     BM1 BM+21.1326
HETNAM     BM1 (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]IS
HETNAM   2 BM1 OINDOL-5(9BH)-ONE
FORMUL      BM1    C17 H15 N1 O1 S1

RESIDUE   BM2     67
CONECT      C1     3 C2   C8   S11
CONECT      C2     3 C1   C9   H2
CONECT      C3     3 C4   C9   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C10  H6
CONECT      C7     3 C8   C10  H7
CONECT      C8     3 C1   C7   H8
CONECT      C9     3 C2   C3   C10
CONECT      C10    3 C6   C7   C9
CONECT      S11    4 C1   O12  O13  N14
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      N14    3 S11  C15  HN4
CONECT      C15    4 N14  C16  C18  H15
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  HO7
CONECT      C18    3 C15  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  C24
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 N20  C23  C25  H24
CONECT      C25    4 C24  N26 H251 H252
CONECT      N26    3 C25  C27  HN6
CONECT      C27    3 N26  O28  C29
CONECT      O28    1 C27
CONECT      C29    4 C27  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  HN2
CONECT      C33    3 N32  N34  N35
CONECT      N34    3 C33 HN41 HN42
CONECT      N35    2 C33  HN5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN4    1 N14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO7    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HN6    1 N26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HN2    1 N32
CONECT     HN41    1 N34
CONECT     HN42    1 N34
CONECT      HN5    1 N35
END   
HET    BM2             67
HETSYN     BM2 BMS-186282
HETNAM     BM2 S-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY 
HETNAM   2 BM2 -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRRO
HETNAM   3 BM2 LIDINYL] METHYL]BUTANAMIDE
FORMUL      BM2    C23 H32 N6 O5 S1

RESIDUE   BM3     30
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HA
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HB
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HC
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HD
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      HA     1 O1
CONECT      H2     1 C2
CONECT      HB     1 N2
CONECT      H3     1 C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      HC     1 O3
CONECT      H4     1 C4
CONECT      HD     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
END   
HET    BM3             30
HETNAM     BM3 2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOPYRANOSE
FORMUL      BM3    C8 H15 N1 O6

RESIDUE   BM5     38
CONECT      S1     2 C2   C5
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     4 C2   N4   CA   H3
CONECT      C5     4 S1   N4   C12  C13
CONECT      N4     3 C3   C5   C6
CONECT      C6     3 N4   OE   C7
CONECT      OE     1 C6
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C5   C7   C11
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C12  C10 H111
CONECT      C13    3 C5   C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      CA     3 C3   OB   OC
CONECT      OB     1 CA
CONECT      OC     2 CA   CD
CONECT      CD     4 OC   HD1  HD2  HD3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
END   
HET    BM5             38
HETSYN     BM5 BM +50.0934
HETNAM     BM5 (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]
HETNAM   2 BM5 ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER
FORMUL      BM5    C18 H15 N1 O3 S1

RESIDUE   BM6     55
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      O3     2 C8   C19
CONECT      O4     2 C8   C20
CONECT      C1     3 O1   O2   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 O3   O4   C5   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C13  C16  C21  C22
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C12  C17  C23  C24
CONECT      C19    4 O3   C20 H191 H192
CONECT      C20    4 O4   C19 H201 H202
CONECT      C21    4 C15 H211 H212 H213
CONECT      C22    4 C15 H221 H222 H223
CONECT      C23    4 C18 H231 H232 H233
CONECT      C24    4 C18 H241 H242 H243
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    BM6             55
HETSYN     BM6 BMS649
HETNAM     BM6 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN
HETNAM   2 BM6 -2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID
FORMUL      BM6    C24 H27 O4 1-

RESIDUE   BM9     71
CONECT      C1     3 C2   C8   S11
CONECT      C2     3 C1   C9   H2
CONECT      C3     3 C4   C9   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C10  H6
CONECT      C7     3 C8   C10  H7
CONECT      C8     3 C1   C7   H8
CONECT      C9     3 C2   C3   C10
CONECT      C10    3 C6   C7   C9
CONECT      S11    4 C1   O12  O13  N14
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      N14    3 S11  C15  HN4
CONECT      C15    4 N14  C16  C18  H15
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  HO7
CONECT      C18    3 C15  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  C24
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 N20  C23  C25  H24
CONECT      C25    4 C24  N26 H251 H252
CONECT      N26    3 C25  C27  HN6
CONECT      C27    3 N26  O28  C29
CONECT      O28    1 C27
CONECT      C29    4 C27  C30  C34  H29
CONECT      C30    4 C29  N31 H301 H302
CONECT      N31    3 C30  C32  C35
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    3 N31  N37  N36
CONECT      N37    2 C35  HN7
CONECT      N36    3 C35 HN61 HN62
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN4    1 N14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO7    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HN6    1 N26
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      HN7    1 N37
CONECT     HN61    1 N36
CONECT     HN62    1 N36
END   
HET    BM9             71
HETSYN     BM9 BMS-189090
HETNAM     BM9 [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALE
HETNAM   2 BM9 NYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-3-PIPERIDE
HETNAM   3 BM9 NECARBOXAMIDE
FORMUL      BM9    C25 H34 N6 O5 S1

RESIDUE   BMA     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    BMA             24
HETNAM     BMA BETA-D-MANNOSE
FORMUL      BMA    C6 H12 O6

RESIDUE   BMD     15
CONECT      C3     4 C2   H33  H32  H31
CONECT      C2     4 C3   C1   H22  H21
CONECT      C1     4 C2   CA   H12  H11
CONECT      CA     3 C1   OA   NA
CONECT      OA     1 CA
CONECT      NA     3 CA   HN1  HN2
CONECT      H33    1 C3
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      HN1    1 NA
CONECT      HN2    1 NA
END   
HET    BMD             15
HETNAM     BMD BUTYRAMIDE
FORMUL      BMD    C4 H9 N1 O1

RESIDUE   BME     10
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   S2   H21  H22
CONECT      O1     2 C1   HO1
CONECT      S2     2 C2   HS2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
CONECT      HS2    1 S2
END   
HET    BME             10
HETNAM     BME BETA-MERCAPTOETHANOL
FORMUL      BME    C2 H6 O1 S1

RESIDUE   BMH     47
CONECT      O71    2 C7   H71
CONECT      C7     3 O71  O72  C6
CONECT      O72    1 C7
CONECT      C6     4 C7   C61  C5   H6
CONECT      C61    4 C6   O62  C62  H61
CONECT      O62    2 C61  H62
CONECT      C62    4 C61 H621 H622 H623
CONECT      C5     4 C6   N4   C1   H5
CONECT      N4     3 C5   C3   HN4
CONECT      C3     3 N4   C31  C2
CONECT      C31    4 C3   O31  O32  H31
CONECT      O31    1 C31
CONECT      O32    2 C31  H32
CONECT      C1     4 C5   C11  C2   H1
CONECT      C11    4 C1  H111 H112 H113
CONECT      C2     3 C3   C1   S21
CONECT      S21    2 C2   C22
CONECT      C22    4 S21  C23  C27  H22
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25  N28
CONECT      C25    3 N24  N26  H25
CONECT      N28    3 N24  C27  C29
CONECT      C27    4 C22  N28 H271 H272
CONECT      C29    3 N28  N26  H29
CONECT      N26    2 C25  C29
CONECT      H71    1 O71
CONECT      H6     1 C6
CONECT      H61    1 C61
CONECT      H62    1 O62
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT      H31    1 C31
CONECT      H32    1 O32
CONECT      H1     1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H29    1 C29
END   
HET    BMH             47
HETSYN     BMH BIAPENEM (HYDLYZED)
HETNAM     BMH 5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-6
HETNAM   2 BMH -(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEP
HETNAM   3 BMH T-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER SALT, 
HETNAM   4 BMH (4R-(4ALPHA,5BETA,6BETA(R*)))-
FORMUL      BMH    C15 H22 N4 O5 S1

RESIDUE   BMI     49
CONECT      C      3 O    N1   C10
CONECT      O      1 C
CONECT      N      3 C1   C4   HN
CONECT      N1     3 C    C3   HN1
CONECT      C1     3 N    C2   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N1   C2   H3
CONECT      C4     4 N    C8   H41  H42
CONECT      C5     3 C6   C7   H5
CONECT      C6     3 C5   C8   H6
CONECT      C7     3 C5   C9   H7
CONECT      C8     3 C4   C6   N2
CONECT      N2     2 C8   C9
CONECT      C9     3 C7   N2   H9
CONECT      C10    3 C    C1   C17
CONECT      C11    3 N3   C15  H11
CONECT      C12    3 C13  N3   C20
CONECT      C13    3 C12  C16  H13
CONECT      N3     3 C11  C12  C14
CONECT      C14    3 N3   N4   H14
CONECT      N4     2 C14  C15
CONECT      C15    3 C11  N4   H15
CONECT      C16    3 C13  N6   C18
CONECT      N5     3 C17  C18  HN5
CONECT      C17    3 C10  N5   N6
CONECT      N6     2 C16  C17
CONECT      C18    3 C16  N5   C19
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C12  C19  H20
CONECT      C21    4 C19 H211 H212 H213
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN5    1 N5
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    BMI             49
HETNAM     BMI 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-
HETNAM   2 BMI 4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE
FORMUL      BMI    C22 H19 N7 O1

RESIDUE   BML     13
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   BR4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      BR4    1 C4
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BML             13
HETNAM     BML 4-BROMOPHENOL
FORMUL      BML    C6 H5 Br1 O1

RESIDUE   BMM      5
CONECT      C1     4 BR   H11  H12  H13
CONECT      BR     1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    BMM              5
HETNAM     BMM BROMOMETHANE
FORMUL      BMM    C1 H3 Br1

RESIDUE   BMO     68
CONECT      N17    3 C19  C1  H171
CONECT      C19    4 N17  C36 H191 H192
CONECT      C36    4 C19  C22 H361 H362
CONECT      C22    4 C36  N20 H221 H222
CONECT      N20    3 C22  C21 HN20
CONECT      C21    3 N20  C27  C30
CONECT      C27    3 C21  C26  C28
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C28  H23
CONECT      C28    3 C27  C23  N29
CONECT      N29    2 C28  C31
CONECT      C31    3 N29  C30  C33
CONECT      C30    3 C21  C31  C34
CONECT      C34    3 C30  C35  H34
CONECT      C35    3 C34  C32  H35
CONECT      C32    3 C35  C33  H32
CONECT      C33    3 C31  C32  H33
CONECT      C1     4 N17  C2   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31 H32A
CONECT      N1     3 C3   C4   HN1
CONECT      C4     3 N1   C5   C16
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   N2
CONECT      N2     2 C10  C11
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C4   C11  C15
CONECT     H171    1 N17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HN20    1 N20
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    BMO             68
HETSYN     BMO 1,3-PROPANEDIAMINE, N-9-ACRIDINYL-N -[3-(9-ACRIDINYLAMI
HETSYN   2 BMO NO)PROPYL]
HETNAM     BMO N-ACRIDIN-9-YL-N'-[3-(ACRIDIN-9-YLAMINO)PROPYL]PROPANE-
HETNAM   2 BMO 1,3-DIAMINE
FORMUL      BMO    C32 H31 N5

RESIDUE   BMP     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 N1   C5   O1
CONECT      O1     2 C6   HO1
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      HO1    1 O1
END   
HET    BMP             35
HETNAM     BMP 6-HYDROXYURIDINE-5'-PHOSPHATE
FORMUL      BMP    C9 H13 N2 O10 P1

RESIDUE   BMQ     35
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 N1   C5   O1
CONECT      O1     1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    BMQ             35
HETNAM     BMQ 1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID
FORMUL      BMQ    C9 H13 N2 O10 P1

RESIDUE   BMS     60
CONECT      C5     3 C6   C4   N1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HXT
CONECT      O2     1 C1
CONECT      N1     3 C5   C8   H
CONECT      C8     3 N1   C9   O3
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O3     1 C8
CONECT      C15    4 C11  C16  C21  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C12  C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C15  C22  C25
CONECT      C22    3 C21  N2   H22
CONECT      N2     2 C22  C23
CONECT      C23    3 N2   C24  C26
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C21  C24  H25
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HXT    1 O1
CONECT      H      1 N1
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    BMS             60
HETNAM     BMS 4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2']BINAPTHALENYL
HETNAM   2 BMS -7-CARBONYL)-AMINO]-BENZOIC ACID
FORMUL      BMS    C29 H26 N2 O3

RESIDUE   BMT     33
CONECT      N      3 CN   CA   H
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB   CD1  CD2  HG2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2  CE  HD22 HD23
CONECT      CE     3 CD2  CZ   HE
CONECT      CZ     3 CE   CH   HZ
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT      H      1 N
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT      HG2    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HE     1 CE
CONECT      HZ     1 CZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
END   
HET    BMT             33
HETNAM     BMT 4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE
FORMUL      BMT    C10 H19 N1 O3

RESIDUE   BMU     40
CONECT      C1     3 O1   N2   N9
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   H2
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   CL6  C7
CONECT      CL6    1 C6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C1   C10  H9
CONECT      C10    3 N9   C14  N11
CONECT      C14    3 C10  C13  H14
CONECT      C13    3 C14  N12  C16
CONECT      N12    2 C13  N11
CONECT      N11    3 C10  N12  C15
CONECT      C15    4 N11 H151 H152 H153
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C16    4 C13  C17  C18  C19
CONECT      H2     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    BMU             40
HETNAM     BMU 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-P
HETNAM   2 BMU HENYL)-UREA
FORMUL      BMU    C15 H19 Cl1 N4 O1

RESIDUE   BMV     57
CONECT      CAJ    3 CAF  CAZ  HAJ
CONECT      CAF    3 CAJ  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAK    3 CAG  CAZ  HAK
CONECT      CAZ    3 CAJ  CAK  CAR
CONECT      CAR    4 CAZ  CBE HAR1 HAR2
CONECT      CBE    4 CAR  CAU  NBG  HBE
CONECT      CAU    4 CBE  NBF HAU1 HAU2
CONECT      NBF    3 CAU  CAS  CBD
CONECT      CAS    4 NBF  CBA HAS1 HAS2
CONECT      CBA    3 CAS  CAP  NAW
CONECT      CAP    3 CBA  NAV  HAP
CONECT      NAV    3 CAP  CAO  HAV
CONECT      CAO    3 NAV  NAW  HAO
CONECT      NAW    2 CBA  CAO
CONECT      CBD    3 NBF  CAN  CBB
CONECT      CAN    3 CBD  CAM  HAN
CONECT      CAM    3 CAN  CAY  HAM
CONECT      CAY    3 CAM  CAD  CAQ
CONECT      CAD    2 CAY  NAA
CONECT      NAA    1 CAD
CONECT      CAQ    3 CAY  CBB  HAQ
CONECT      CBB    3 CBD  CAQ  CAT
CONECT      CAT    4 CBB  NBG HAT1 HAT2
CONECT      NBG    3 CBE  CAT  SBH
CONECT      SBH    4 NBG  OAB  OAC  CBC
CONECT      OAB    1 SBH
CONECT      OAC    1 SBH
CONECT      CBC    3 SBH  CAL  SAX
CONECT      CAL    3 CBC  CAH  HAL
CONECT      CAH    3 CAL  CAI  HAH
CONECT      CAI    3 CAH  SAX  HAI
CONECT      SAX    2 CBC  CAI
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HBE    1 CBE
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAP    1 CAP
CONECT      HAV    1 NAV
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    BMV             57
HETSYN     BMV BMS-214662
HETNAM     BMV 3-BENZYL-1-(1H-IMIDAZOL-4-YLMETHYL)-4-(THIEN-2-YLSULFON
HETNAM   2 BMV YL)-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPINE-7-CARBONIT
HETNAM   3 BMV RILE
FORMUL      BMV    C25 H23 N5 O2 S2

RESIDUE   BMY    177
CONECT      C1     4 N2   H1A  H1B  H1C
CONECT      N2     3 C1   C3   H2A
CONECT      C3     4 N2   C4   C6   H3
CONECT      C4     3 C3   O5   N10
CONECT      O5     1 C4
CONECT      C6     4 C3   C7   H6A  H6B
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H8A  H8B  H8C
CONECT      C9     4 C7   H9A  H9B  H9C
CONECT      N10    3 C4   C11  H10
CONECT      CL1    1 C19
CONECT      CL2    1 C64
CONECT      C11    4 N10  C12  C14  H11
CONECT      C12    3 C11  O13  N24
CONECT      O13    1 C12
CONECT      C14    4 C11  O15  C16  H14
CONECT      O15    2 C14  H15
CONECT      C16    3 C14  C17  C18
CONECT      C17    3 C16  C19  H17
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 CL1  C17  C21
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C19  C20  O22
CONECT      O22    2 C21  C40
CONECT      N24    3 C12  C25  H24
CONECT      C25    4 N24  C26  C28  H25
CONECT      C26    3 C25  O27  N32
CONECT      O27    1 C26
CONECT      C28    4 C25  C29 H281 H282
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29 H311 H312
CONECT      N32    3 C26  C33  H32
CONECT      C33    4 N32  C34  C36  H33
CONECT      C34    3 C33  O35  N43
CONECT      O35    1 C34
CONECT      C36    3 C33  C37  C38
CONECT      C37    3 C36  C39  H37
CONECT      C38    3 C36  C40  H38
CONECT      C39    3 C37  C41  O66
CONECT      C40    3 O22  C38  C41
CONECT      C41    3 C39  C40  O42
CONECT      O42    2 C41  C3B
CONECT      N43    3 C34  C44  H43
CONECT      C44    4 N43  C45  C47  H44
CONECT      C45    3 C44  O46  N54
CONECT      O46    1 C45
CONECT      C47    3 C44  C48  C49
CONECT      C48    3 C47  C50  H48
CONECT      C49    3 C47  C51  H49
CONECT      C50    3 C48  C52  C73
CONECT      C51    3 C49  C52  H51
CONECT      C52    3 C50  C51  O53
CONECT      O53    2 C52  H53
CONECT      N54    3 C45  C55  H54
CONECT      C55    4 N54  C56  C58  H55
CONECT      C56    3 C55  O57  N68
CONECT      O57    1 C56
CONECT      C58    4 C55  O59  C60  H58
CONECT      O59    2 C58  C1'
CONECT      C60    3 C58  C61  C62
CONECT      C61    3 C60  C63  H61
CONECT      C62    3 C60  C64  H62
CONECT      C63    3 C61  C65  H63
CONECT      C64    3 CL2  C62  C65
CONECT      C65    3 C63  C64  O66
CONECT      O66    2 C39  C65
CONECT      N68    3 C56  C69  H68
CONECT      C69    4 N68  C70  C72  H69
CONECT      C70    3 C69  O71  O80
CONECT      O71    1 C70
CONECT      C72    3 C69  C73  C74
CONECT      C73    3 C50  C72  C75
CONECT      C74    3 C72  C77  H74
CONECT      C75    3 C73  C76  O79
CONECT      C76    3 C75  C77  H76
CONECT      C77    3 C74  C76  O78
CONECT      O78    2 C77  H78
CONECT      O79    2 C75  H79
CONECT      O80    2 C70 HO08
CONECT      C1'    4 O59  C2'  O6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  C7'  N8'
CONECT      C4'    4 C3'  C5'  O9'  O1'
CONECT      C5'    4 C4'  O6'  C2B  H5'
CONECT      O6'    2 C1'  C5'
CONECT      C7'    4 C3' H7'1 H7'2 H7'3
CONECT      N8'    3 C3' H8'1 H8'2
CONECT      O9'    2 C4' HO'9
CONECT      O1'    2 C4' HO'1
CONECT      C2B    4 C5' H2A1 H2A2 H2'3
CONECT      C3B    4 O42  C4B  O8'  H3'
CONECT      C4B    4 C3B  C5B  O9B  H4'
CONECT      C5B    4 C4B  C6'  O1A  H5B
CONECT      C6'    4 C5B  C7B  O2A  H6'
CONECT      C7B    4 C6'  O8'  C3A  H7'
CONECT      O8'    2 C3B  C7B
CONECT      O9B    2 C4B  H9'
CONECT      O1A    2 C5B HOA1
CONECT      O2A    2 C6' HOA2
CONECT      C3A    4 C7B  O4A H3A1 H3A2
CONECT      O4A    2 C3A  H4A
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H1C    1 C1
CONECT      H2A    1 N2
CONECT      H3     1 C3
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H8C    1 C8
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H9C    1 C9
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 O15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT      H32    1 N32
CONECT      H33    1 C33
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H43    1 N43
CONECT      H44    1 C44
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H53    1 O53
CONECT      H54    1 N54
CONECT      H55    1 C55
CONECT      H58    1 C58
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H68    1 N68
CONECT      H69    1 C69
CONECT      H74    1 C74
CONECT      H76    1 C76
CONECT      H78    1 O78
CONECT      H79    1 O79
xxCONECT     HO08    1 O80
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H5'    1 C5'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT     H8'1    1 N8'
CONECT     H8'2    1 N8'
CONECT     HO'9    1 O9'
CONECT     HO'1    1 O1'
CONECT     H2A1    1 C2B
CONECT     H2A2    1 C2B
CONECT     H2'3    1 C2B
CONECT      H3'    1 C3B
CONECT      H4'    1 C4B
CONECT      H5B    1 C5B
CONECT      H6'    1 C6'
CONECT      H7'    1 C7B
CONECT      H9'    1 O9B
CONECT     HOA1    1 O1A
CONECT     HOA2    1 O2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H4A    1 O4A
END   
HET    BMY            177
HETNAM     BMY BALHIMYCIN
FORMUL      BMY    C66 H75 Cl2 N9 O25

RESIDUE   BMZ     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    BMZ             32
HETNAM     BMZ 2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
FORMUL      BMZ    C14 H13 N4 O1 1+

RESIDUE   BN1     28
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   N1   C3   H2
CONECT      N1     3 C2   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   O3   C7
CONECT      O3     2 C5   N2
CONECT      N2     2 O3   C6
CONECT      C6     3 C4   N2   O4
CONECT      O4     2 C6   H7
CONECT      C7     3 C5   N3   N6
CONECT      N3     2 C7   N4
CONECT      N4     3 N3   N5   C8
CONECT      N5     2 N4   N6
CONECT      N6     2 C7   N5
CONECT      C8     4 N4   H8   H9   H10
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 O4
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
END   
HET    BN1             28
HETSYN     BN1 2-ME-TET-AMPA
HETNAM     BN1 (S)-2-AMINO-3-[3-HYDROXY-5-(2-METHYL-2H-TETRAZOL-5-YL)I
HETNAM   2 BN1 SOXAZOL-4-YL]PROPIONIC ACID
FORMUL      BN1    C8 H10 N6 O4

RESIDUE   BN2     52
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      N1     3 C7   C8   HN1
CONECT      C7     3 C6   N1   O1
CONECT      O1     1 C7
CONECT      N2     3 C9   C8   HN2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  CL2  C12
CONECT      CL2    1 C11
CONECT      C12    3 C11  O3   C13
CONECT      O3     2 C12  C15
CONECT      C15    4 O3   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  O5   O4
CONECT      O5     2 C21  HO5
CONECT      O4     1 C21
CONECT      C13    3 C12  CL3  C14
CONECT      CL3    1 C13
CONECT      C14    3 C9   C13  H14
CONECT      C8     3 N1   N2   O2
CONECT      O2     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO5    1 O5
CONECT      H14    1 C14
END   
HET    BN2             52
HETSYN     BN2 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY
HETSYN   2 BN2 }-HEPTANOIC ACID
HETNAM     BN2 7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL}AM
HETNAM   2 BN2 INO)PHENOXY]HEPTANOIC ACID
FORMUL      BN2    C21 H21 Cl3 N2 O5

RESIDUE   BN3     43
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   CL2
CONECT      N1     3 C7   C8   HN1
CONECT      C7     3 C6   N1   O1
CONECT      O1     1 C7
CONECT      N2     3 C9   C8   HN2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O3   C13
CONECT      O3     2 C12  C15
CONECT      C15    4 O3   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  CL3
CONECT      C8     3 N1   N2   O2
CONECT      O2     1 C8
CONECT      CL2    1 C3
CONECT      CL3    1 C14
CONECT      C18    3 C17  O4   O5
CONECT      O4     2 C18  HO4
CONECT      O5     1 C18
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H13    1 C13
CONECT      HO4    1 O4
END   
HET    BN3             43
HETSYN     BN3 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY
HETSYN   2 BN3 }-BUTYRIC ACID
HETNAM     BN3 4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AM
HETNAM   2 BN3 INO)PHENOXY]BUTANOIC ACID
FORMUL      BN3    C18 H15 Cl3 N2 O5

RESIDUE   BN4     49
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   CL2
CONECT      N1     3 C7   C8   HN1
CONECT      C7     3 C6   N1   O1
CONECT      O1     1 C7
CONECT      N2     3 C9   C8   HN2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O3   C13
CONECT      O3     2 C12  C15
CONECT      C15    4 O3   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C9   C13  C19
CONECT      C8     3 N1   N2   O2
CONECT      O2     1 C8
CONECT      CL2    1 C3
CONECT      C19    4 C14 H191 H192 H193
CONECT      C18    3 C17  O4   O5
CONECT      O4     2 C18  HO4
CONECT      O5     1 C18
CONECT      C20    4 C13 H201 H202 H203
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HO4    1 O4
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BN4             49
HETSYN     BN4 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHE
HETSYN   2 BN4 NOXY}-BUTYRIC ACID
HETNAM     BN4 4-[4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2,3-
HETNAM   2 BN4 DIMETHYLPHENOXY]BUTANOIC ACID
FORMUL      BN4    C20 H20 Cl2 N2 O5

RESIDUE   BN5     49
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   CL2
CONECT      N1     3 C7   C8   HN1
CONECT      C7     3 C6   N1   O1
CONECT      O1     1 C7
CONECT      N2     3 C9   C8   HN2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C15    4 C14 H151 H152 H153
CONECT      C12    3 C11  C13  H12
CONECT      O3     2 C16  C13
CONECT      C16    4 O3   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  O5   O4
CONECT      O5     2 C20  HO5
CONECT      O4     1 C20
CONECT      C13    3 C12  O3   C14
CONECT      C14    3 C9   C15  C13
CONECT      C8     3 N1   N2   O2
CONECT      O2     1 C8
CONECT      CL2    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO5    1 O5
END   
HET    BN5             49
HETSYN     BN5 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY
HETSYN   2 BN5 }-PENTANOIC ACID
HETNAM     BN5 5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2-ME
HETNAM   2 BN5 THYLPHENOXY]PENTANOIC ACID
FORMUL      BN5    C20 H20 Cl2 N2 O5

RESIDUE   BN6    102
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5  H41A  H42
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10  C13 H111 H112
CONECT      C12    4 C10  C14 H121 H122
CONECT      C13    4 C11  C15 H131 H132
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      C16    3 C9   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  N19 HN18
CONECT      C20    3 O21  N26  N19
CONECT      O21    1 C20
CONECT      C22    4 C23  N19 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C23  C24 H251 H252
CONECT      N26    3 C20  C27 HN26
CONECT      C27    4 N26  C28  C33  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C29  C30 H311 H312
CONECT      O32    2 C33 HO32
CONECT      C33    4 C27  O32  C39  H33
CONECT      O34    1 C39
CONECT      C37    3 N40  C36  O38
CONECT      N40    3 C37  C41 HN40
CONECT      C41    4 N40  C42  C48  H41
CONECT      C42    3 C41  C43  C44
CONECT      C43    3 C42  C45  H43
CONECT      C44    3 C42  C46  H44
CONECT      C45    3 C43  C47  H45
CONECT      C46    3 C44  C47  H46
CONECT      C47    3 C45  C46  H47
CONECT      C48    3 C41  O49  O50
CONECT      O49    2 C48 HO49
CONECT      O50    1 C48
CONECT      N19    3 N18  C20  C22
CONECT      N35    3 C36  C39 HN35
CONECT      C36    4 C37  N35 H361 H362
CONECT      O38    1 C37
CONECT      C39    3 C33  O34  N35
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN18    1 N18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     HO32    1 O32
CONECT      H33    1 C33
CONECT     HN40    1 N40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
xxCONECT     HO49    1 O49
CONECT     HN35    1 N35
CONECT     H361    1 C36
CONECT     H362    1 C36
END   
HET    BN6            102
HETNAM     BN6 (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL
HETNAM   2 BN6 )-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18
HETNAM   3 BN6 -OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID
FORMUL      BN6    C35 H52 N6 O9

RESIDUE   BNA     46
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB1  CB2  HA
CONECT      CB1    4 CA   C1A HB11 HB12
CONECT      C1A    3 CB1  C2A  C12
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C11  H4A
CONECT      C11    3 C4A  C5A  C12
CONECT      C5A    3 C11  C6A  H5A
CONECT      C6A    3 C5A  C7A  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C12  H8A
CONECT      C12    3 C1A  C11  C8A
CONECT      CB2    4 CA   C1B HB21 HB22
CONECT      C1B    3 CB2  C2B  C14
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C13  H4B
CONECT      C13    3 C4B  C5B  C14
CONECT      C5B    3 C13  C6B  H5B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 C7B  C14  H8B
CONECT      C14    3 C1B  C13  C8B
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
END   
HET    BNA             46
HETNAM     BNA BIS-(NAPHTHYL-1-METHYL) ACETIC ACID
FORMUL      BNA    C24 H20 O2

RESIDUE   BND     56
CONECT      CY1    4 OX2 HY11 HY12 HY13
CONECT      CX1    3 O1A  O1B  CX2
CONECT      O1A    1 CX1
CONECT      O1B    2 CX1  H1B
CONECT      CX2    4 CX1  OX2  CX3  OX6
CONECT      OX2    2 CY1  CX2
CONECT      CX3    4 CX2  CX4 HX31 HX32
CONECT      CX4    4 CX3  OX4  CX5  HX4
CONECT      OX4    2 CX4  HA
CONECT      CX5    4 CX4  NX5  CX6  HX5
CONECT      NX5    3 CX5  C10  HB
CONECT      C10    3 NX5  O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      CX6    4 CX5  OX6  CX7  HX6
CONECT      OX6    2 CX2  CX6
CONECT      CX7    4 CX6  OX7  CX8  HX7
CONECT      OX7    2 CX7  HC
CONECT      CX8    4 CX7  OX8  CX9  HX8
CONECT      OX8    2 CX8  HD
CONECT      CX9    4 CX8  NX6 HX91 HX92
CONECT      NX6    3 CX9  C12  HE
CONECT      C12    3 NX6  O12  C1G
CONECT      O12    1 C12
CONECT      C1G    3 C12  CD1  CD2
CONECT      CD1    3 C1G  CE1  HD1
CONECT      CE1    3 CD1  C1Z  HE1
CONECT      CD2    3 C1G  CE2  HD2
CONECT      CE2    3 CD2  C1Z  HE2
CONECT      C1Z    3 CE1  CE2  H1Z
CONECT     HY11    1 CY1
CONECT     HY12    1 CY1
CONECT     HY13    1 CY1
CONECT      H1B    1 O1B
CONECT     HX31    1 CX3
CONECT     HX32    1 CX3
CONECT      HX4    1 CX4
CONECT      HA     1 OX4
CONECT      HX5    1 CX5
CONECT      HB     1 NX5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HX6    1 CX6
CONECT      HX7    1 CX7
CONECT      HC     1 OX7
CONECT      HX8    1 CX8
CONECT      HD     1 OX8
CONECT     HX91    1 CX9
CONECT     HX92    1 CX9
CONECT      HE     1 NX6
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      H1Z    1 C1Z
END   
HET    BND             56
HETNAM     BND ME-A-N-BENZOYL-AMINO-9-DEOXY-NEU5AC
FORMUL      BND    C19 H26 N2 O9

RESIDUE   BNE     68
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     3 C1   C6   C7
CONECT      C3     3 C1   N8   O9
CONECT      C4     4 C1   C10  H41  H42
CONECT      C5     4 C1   C11  H51  H52
CONECT      C6     3 C2   C12  H61
CONECT      C7     3 C2   C13  H71
CONECT      N8     3 C3   C14  C15
CONECT      O9     1 C3
CONECT      C10    4 C4   C16 H101 H102
CONECT      C11    4 C5  H111 H112 H113
CONECT      C12    3 C6   O17  C18
CONECT      C13    3 C7   C18 H131
CONECT      C14    4 N8   C16 H141 H142
CONECT      C15    4 N8  H151 H152 H153
CONECT      C16    4 C10  C14 H161 H162
CONECT      O17    2 C12  C19
CONECT      C18    3 C12  C13 H181
CONECT      C19    3 O17  C20  C21
CONECT      C20    3 C19  C22  C23
CONECT      C21    3 C19  C24 H211
CONECT      C22    3 C20  C25 H221
CONECT      C23    2 C20  N26
CONECT      C24    3 C21  C25  C27
CONECT      C25    3 C22  C24 H251
CONECT      N26    1 C23
CONECT      C27    4 C24  C28  C29  N30
CONECT      C28    3 C27  N31  C32
CONECT      C29    4 C27 H291 H292 H293
CONECT      N30    3 C27 H301 H302
CONECT      N31    3 C28  C33  C34
CONECT      C32    3 C28  NZ  H321
CONECT      C33    3 N31  NZ  H331
CONECT      C34    4 N31 H341 H342 H343
CONECT      NZ     2 C32  C33
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H251    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    BNE             68
HETNAM     BNE 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1
HETNAM   2 BNE -AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRIL
HETNAM   3 BNE E
FORMUL      BNE    C28 H33 N5 O2

RESIDUE   BNF     19
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C1   C5   H6
CONECT      C12    4 C5   N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  O16  H14
CONECT      O16    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT      H14    1 C14
END   
HET    BNF             19
HETNAM     BNF N-BENZYLFORMAMIDE
FORMUL      BNF    C8 H9 N1 O1

RESIDUE   BNG     51
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1'    4 C2'  O1  H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      O1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    BNG             51
HETNAM     BNG B-NONYLGLUCOSIDE
FORMUL      BNG    C15 H30 O6

RESIDUE   BNH    101
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5  H41A  H42
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10  C13 H111 H112
CONECT      C12    4 C10  C14 H121 H122
CONECT      C13    4 C11  C15 H131 H132
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      C16    3 C9   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H18
CONECT      C19    4 N18  C20  C22  H19
CONECT      C20    3 C19  O21  N26
CONECT      O21    1 C20
CONECT      C22    4 C19  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C23  C24 H251 H252
CONECT      N26    3 C20  C27  H26
CONECT      C27    4 N26  C28  C33  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C29  C30 H311 H312
CONECT      O32    1 C33
CONECT      C33    3 C27  O32  C35
CONECT      O34    1 C35
CONECT      C35    3 C33  O34  N36
CONECT      N36    3 C35  C37  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41  H40
CONECT      C41    4 N40  C42  C48  H41
CONECT      C42    3 C41  C43  C44
CONECT      C43    3 C42  C45  H43
CONECT      C44    3 C42  C46  H44
CONECT      C45    3 C43  C47  H45
CONECT      C46    3 C44  C47  H46
CONECT      C47    3 C45  C46  H47
CONECT      C48    3 C41  O49  O50
CONECT      O49    2 C48  H49
CONECT      O50    1 C48
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 N40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
xxCONECT      H49    1 O49
END   
HET    BNH            101
HETNAM     BNH [(N-{3-[(N-{CYCLOHEXYL[(ISOBUTOXYCARBONYL)AMINO]ACETYL}
HETNAM   2 BNH -3-CYCLOPROPYLALANYL)AMINO]-4-CYCLOPROPYL-2-OXOBUTANOYL
HETNAM   3 BNH }GLYCYL)AMINO](PHENYL)ACETIC ACID
FORMUL      BNH    C36 H51 N5 O9

RESIDUE   BNI     45
CONECT      C1     3 C10  O2   N17
CONECT      C10    4 C1   C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C2   H71  H72
CONECT      C2     4 C7   C4   S1  H21A
CONECT      C6     4 C5   S1   H61  H62
CONECT      C4     4 C2   C5   N2   HC4
CONECT      C5     4 C6   C4   N1   HC5
CONECT      C3     3 O3   N1   N2
CONECT      O2     1 C1
CONECT      O3     1 C3
CONECT      N1     3 C5   C3  HN11
CONECT      N2     3 C4   C3  HN21
CONECT      S1     2 C2   C6
CONECT      N17    3 C1   C18 H171
CONECT      C18    3 N17  C20  C24
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  N25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      N25    3 C22  O26  O27
CONECT      O26    1 N25
CONECT      O27    1 N25
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H21A    1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HN11    1 N1
CONECT     HN21    1 N2
CONECT     H171    1 N17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    BNI             45
HETSYN     BNI BIOTINYL P-NITROANILINE
HETNAM     BNI 5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-6-YL)-PENTANOI
HETNAM   2 BNI C ACID (4-NITRO-PHENYL)-AMIDE
FORMUL      BNI    C16 H20 N4 O4 S1

RESIDUE   BNL     34
CONECT      C17    4 C16  C12 H171 H172
CONECT      C16    4 C17  C15  C2   H16
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C17  C13 H121 H122
CONECT      C2     4 C16  C1   C3   H2
CONECT      C1     4 C2   C6   H11  H12
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    BNL             34
HETNAM     BNL BIPHENYL
FORMUL      BNL    C12 H22

RESIDUE   BNN     33
CONECT      N      3 CA   C11  H
CONECT      CA     4 N    C    C7   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O1     1 C11
CONECT      CH     4 C11 HH11 HH12 HH13
CONECT      C11    3 N    O1   CH
CONECT      N16    3 C15 H161 H162
CONECT      N17    2 C15  H17
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 CA   C1   H71  H72
CONECT      C15    3 N16  N17  C4
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HH11    1 CH
CONECT     HH12    1 CH
CONECT     HH13    1 CH
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H17    1 N17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HXT    1 OXT
END   
HET    BNN             33
HETNAM     BNN ACETYL-P-AMIDINOPHENYLALANINE
FORMUL      BNN    C12 H15 N3 O3

RESIDUE   BNO     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    BNO             23
HETNAM     BNO NORLEUCINE BORONIC ACID
FORMUL      BNO    C5 H14 B1 N1 O2

RESIDUE   BNP     71
CONECT      O1     2 C1   C23
CONECT      C1     4 O1   C2   C22  H1
CONECT      C2     4 C1   C3   C20  H2
CONECT      C3     3 C2   C4   C19
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O2   C18
CONECT      O2     2 C6   C8
CONECT      C8     4 O2   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   O3  H101 H102
CONECT      O3     2 C10  C11
CONECT      C11    4 O3   C12 H111 H112
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C17  H15
CONECT      C16    3 C12  C17  H16
CONECT      C17    3 C15  C16  H17
CONECT      C18    3 C6   C19  H18
CONECT      C19    3 C3   C18  H19
CONECT      C20    4 C2   C21 H201 H202
CONECT      C21    4 C20  N0  H211 H212
CONECT      N0     3 C21  C22  HN0
CONECT      C22    4 C1   N0  H221 H222
CONECT      C23    4 O1   C24 H231 H232
CONECT      C24    3 C23  C33  C25
CONECT      C33    3 C24  C30  H33
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C30
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C32  H29
CONECT      C30    3 C33  C27  C31
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C29  C31  H32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN0    1 N0
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H33    1 C33
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    BNP             71
HETNAM     BNP (3R,4R)-4-{4-[3-(BENZYLOXY)PROPOXY]PHENYL}-3-(2-NAPHTHY
HETNAM   2 BNP LMETHOXY)PIPERIDINE
FORMUL      BNP    C32 H35 N1 O3

RESIDUE   BNR    150
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12  H12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  N4'  C5'  H4'
CONECT      N4'    4 C4'  C7' HN'1 HN'2
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C7'    4 N4'  C8' H7'1 H7'2
CONECT      C8'    3 C7'  C9A  C9B
CONECT      C1B    3 C2B  CK'  H1B
CONECT      C2B    3 C1B  C3B  H2'
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  O4'  C5B
CONECT      O4'    2 C4B  CL'
CONECT      C5B    3 C4B  C6B  CK'
CONECT      C6B    3 C5B  O6'  C7B
CONECT      O6'    1 C6B
CONECT      C7B    3 C6B  C8B  CI'
CONECT      C8B    3 C7B  O8'  C9'
CONECT      O8'    2 C8B HO8'
CONECT      C9'    3 C8B  CA'  CG'
CONECT      CA'    4 C9'  OA'  CB' H10'
CONECT      OA'    2 CA'  C1D
CONECT      CB'    4 CA'  CC' HL'1 HL'2
CONECT      CC'    4 CB'  OC'  CD'  CF'
CONECT      OC'    2 CC' H12'
CONECT      CD'    3 CC'  OD'  CE'
CONECT      OD'    1 CD'
CONECT      CE'    4 CD' HK'1 HK'2 HK'3
CONECT      CF'    4 CC'  CG' HJ'1 HJ'2
CONECT      CG'    3 C9'  CF'  CH'
CONECT      CH'    3 CG'  OH'  CI'
CONECT      OH'    2 CH' H17'
CONECT      CI'    3 C7B  CH'  CJ'
CONECT      CJ'    3 CI'  OJ'  CK'
CONECT      OJ'    1 CJ'
CONECT      CK'    3 C1B  C5B  CJ'
CONECT      CL'    4 O4' HI'1 HI'2 HI'3
CONECT      C1D    4 OA'  C2D  O5D  H1D
CONECT      C2D    4 C1D  C3D  H2B  H2D
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3A
CONECT      C4D    4 C3D  N4D  C5D  H4D
CONECT      N4D    4 C4D  C7D  HNB  HND
CONECT      C5D    4 C4D  O5D  C6D  H5D
CONECT      O5D    2 C1D  C5D
CONECT      C6D    4 C5D  H6B  H6D  H6E
CONECT      C7D    4 N4D  C8D  H7B  H7D
CONECT      C8D    3 C7D  C1A  C1C
CONECT      C9A    3 C8'  C1A  H9A
CONECT      C9B    3 C8'  C1C  H9B
CONECT      C1A    3 C8D  C9A H9A'
CONECT      C1C    3 C8D  C9B H9B'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HN'1    1 N4'
CONECT     HN'2    1 N4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H1B    1 C1B
CONECT      H2'    1 C2B
CONECT      H3B    1 C3B
CONECT     HO8'    1 O8'
CONECT     H10'    1 CA'
CONECT     HL'1    1 CB'
CONECT     HL'2    1 CB'
CONECT     H12'    1 OC'
CONECT     HK'1    1 CE'
CONECT     HK'2    1 CE'
CONECT     HK'3    1 CE'
CONECT     HJ'1    1 CF'
CONECT     HJ'2    1 CF'
CONECT     H17'    1 OH'
CONECT     HI'1    1 CL'
CONECT     HI'2    1 CL'
CONECT     HI'3    1 CL'
CONECT      H1D    1 C1D
CONECT      H2B    1 C2D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT     HO3A    1 O3D
CONECT      H4D    1 C4D
CONECT      HNB    1 N4D
CONECT      HND    1 N4D
CONECT      H5D    1 C5D
CONECT      H6B    1 C6D
CONECT      H6D    1 C6D
CONECT      H6E    1 C6D
CONECT      H7B    1 C7D
CONECT      H7D    1 C7D
CONECT      H9A    1 C9A
CONECT      H9B    1 C9B
CONECT     H9A'    1 C1A
CONECT     H9B'    1 C1C
END   
HET    BNR            150
HETSYN     BNR WP652
HETNAM     BNR BIS-DAUNORUBICIN
FORMUL      BNR    C62 H66 N2 O20 2+

RESIDUE   BNS     15
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   S1   C5
CONECT      S1     4 C4   O1   O2   HS1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HS1    1 S1
END   
HET    BNS             15
HETNAM     BNS HYDROSULFONYLBENZENE
FORMUL      BNS    C6 H6 O2 S1

RESIDUE   BNT     24
CONECT      CAA    4 CAD HAA1 HAA2 HAA3
CONECT      CAD    4 CAA  CAC  CAE  HAD
CONECT      CAC    4 CAD HAC1 HAC2 HAC3
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAF    3 CAE  OAB  CAG
CONECT      OAB    1 CAF
CONECT      CAG    3 CAF BRAH  CAL
CONECT     BRAH    1 CAG
CONECT      CAL    3 CAG  CAM  CAK
CONECT      CAM    4 CAL HAM1 HAM2 HAM3
CONECT      CAK    3 CAL  OAN  CAJ
CONECT      OAN    1 CAK
CONECT      CAJ    3 CAE  CAK BRAI
CONECT     BRAI    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAD    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAM3    1 CAM
END   
HET    BNT             24
HETSYN     BNT 2,5-DIBROMO-3-METHYL-6-ISOPROPYLBENZOQUINONE, DBMIB
HETNAM     BNT 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE
FORMUL      BNT    C10 H10 Br2 O2

RESIDUE   BNZ     12
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BNZ             12
HETNAM     BNZ BENZENE
FORMUL      BNZ    C6 H6

RESIDUE   BO1     40
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N2     3 C4   C7   HN2
CONECT      C7     4 N2   C8   O3   H7
CONECT      C8     4 C7   C9   O4   H8
CONECT      C9     4 C8   C10  O5   H9
CONECT      C10    4 C9   C11  O6   H10
CONECT      C11    4 C10  C12  O3   H11
CONECT      C12    4 C11  O7  H121 H122
CONECT      O3     2 C7   C11
CONECT      O4     2 C8   HO4
CONECT      O5     2 C9   HO5
CONECT      O6     2 C10  HO6
CONECT      O7     2 C12  HO7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
CONECT      HO7    1 O7
END   
HET    BO1             40
HETNAM     BO1 N-[4-(AMINOSULFONYL)PHENYL]-BETA-D-GLUCOPYRANOSYLAMINE
FORMUL      BO1    C12 H18 N2 O7 S1

RESIDUE   BO2     53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C2   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  HN9
CONECT      C10    4 N9   C11  C18  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C10  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H20
CONECT      C21    4 N20  C22  B26  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      B26    3 C21  O27  O28
CONECT      O27    2 B26  H27
CONECT      O28    2 B26  H28
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 N20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H27    1 O27
CONECT      H28    1 O28
END   
HET    BO2             53
HETSYN     BO2 BORTEZOMIB
HETNAM     BO2 N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-
HETNAM   2 BO2 YLCARBONYL)-L-PHENYLALANINAMIDE
FORMUL      BO2    C19 H25 B1 N4 O4

RESIDUE   BO3      7
CONECT      B      3 O1   O2   O3
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      O3     2 B    HO3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    BO3              7
HETNAM     BO3 BORIC ACID
FORMUL      BO3    B1 H3 O3

RESIDUE   BO4      9
CONECT      B      4 O1   O2   O3   O4
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      O3     2 B    HO3
CONECT      O4     2 B    HO4
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    BO4              9
HETNAM     BO4 BORATE ION
FORMUL      BO4    B1 H4 O4 1-

RESIDUE   BO9     82
CONECT      O36    1 C35
CONECT      C35    3 O36  O37  N34
CONECT      O37    2 C35  C38
CONECT      C38    4 O37  C41  C40  C39
CONECT      C41    4 C38 H411 H412 H413
CONECT      C40    4 C38 H401 H402 H403
CONECT      C39    4 C38 H391 H392 H393
CONECT      N34    3 C35  C30  H34
CONECT      C30    4 N34  C31  C29  H30
CONECT      C31    3 C30  O33  O32
CONECT      O33    1 C31
CONECT      O32    2 C31  H32
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29  C26 H281 H282
CONECT      C26    3 C28  O27  N25
CONECT      O27    1 C26
CONECT      N25    3 C26  C9   H25
CONECT      C9     4 N25  C7   C10  H9
CONECT      C7     3 C9   O8   N6
CONECT      O8     1 C7
CONECT      N6     3 C7   C4   HN6
CONECT      C4     4 N6   C5   B1   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      B1     3 C4   O3   O2
CONECT      O3     2 B1   HO3
CONECT      O2     2 B1   HO2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H34    1 N34
CONECT      H30    1 C30
xxCONECT      H32    1 O32
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H25    1 N25
CONECT      H9     1 C9
CONECT      HN6    1 N6
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
END   
HET    BO9             82
HETSYN     BO9 BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA
HETNAM     BO9 N1-[(1R)-1-(DIHYDROXYBORYL)ETHYL]-N2-[(TERT-BUTOXYCARBO
HETNAM   2 BO9 NYL)-D-GAMMA-GLUTAMYL]-N6-[(BENZYLOXY)CARBONYL-L-LYSINA
HETNAM   3 BO9 MIDE
FORMUL      BO9    C26 H41 B1 N4 O10

RESIDUE   BOA     14
CONECT      O6     2 C6   H6
CONECT      C6     3 O6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   BR   N3
CONECT      BR     1 C2
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C2   C4
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      H6     1 O6
CONECT      H7     1 N7
CONECT      H8     1 C8
END   
HET    BOA             14
HETNAM     BOA 2-BROMO-6-HYDROXY-PURINE
FORMUL      BOA    C5 H3 Br1 N4 O1

RESIDUE   BOC     18
CONECT      O1     1 C
CONECT      C      3 O1   O2   O3
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      O3     2 C    H3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H3     1 O3
END   
HET    BOC             18
HETNAM     BOC TERT-BUTYL HYDROGEN CARBONATE
FORMUL      BOC    C5 H10 O3

RESIDUE   BOE     57
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  OD' HC'1 HC'2
CONECT      OD'    2 CC'  CE'
CONECT      CE'    4 OD'  CF' HE'1 HE'2
CONECT      CF'    3 CE'  CG'  CK'
CONECT      CG'    3 CF'  CH'  HG'
CONECT      CH'    3 CG'  CI'  HH'
CONECT      CI'    3 CH'  CJ'  HI'
CONECT      CJ'    3 CI'  CK'  HJ'
CONECT      CK'    3 CF'  CJ'  HK'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT     HE'1    1 CE'
CONECT     HE'2    1 CE'
CONECT      HG'    1 CG'
CONECT      HH'    1 CH'
CONECT      HI'    1 CI'
CONECT      HJ'    1 CJ'
CONECT      HK'    1 CK'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    BOE             57
HETNAM     BOE 2'-O-[2-(BENZYLOXY)ETHYL] THYMIDINE-5'-MONOPHOSPHATE
FORMUL      BOE    C19 H25 N2 O10 P1

RESIDUE   BOG     48
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    BOG             48
HETNAM     BOG B-OCTYLGLUCOSIDE
FORMUL      BOG    C14 H28 O6

RESIDUE   BOM     47
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C4   H21  H22
CONECT      C4     4 C2   C7   H41  H42
CONECT      C7     4 C4   C10  H71  H72
CONECT      C10    4 C7   C13 H101 H102
CONECT      C13    4 C10  C16 H131 H132
CONECT      C16    4 C13  C19 H161 H162
CONECT      C19    4 C16  C22 H191 H192
CONECT      C22    4 C19  C25 H221 H222
CONECT      C25    4 C22  C28 H251 H252
CONECT      C28    3 C25  C31 H281
CONECT      C31    3 C28  C33 H311
CONECT      C33    3 C31  C35 H331
CONECT      C35    3 C33  C37 H351
CONECT      C37    4 C35  C39 H371 H372
CONECT      C39    4 C37  C42 H391 H392
CONECT      C42    4 C39 H421 H422 H423
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H311    1 C31
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    BOM             47
HETSYN     BOM BOMBYKOL
HETNAM     BOM HEXADECA-10,12-DIEN-1-OL
FORMUL      BOM    C16 H30 O1

RESIDUE   BOP     16
CONECT      C2     3 C3   O1   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   BR1
CONECT      C6     3 C5   C1   H6
CONECT      O1     2 C2   C7
CONECT      C7     4 O1   H71  H72  H73
CONECT      BR1    1 C5
CONECT      C1     3 C2   C6   H1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H1     1 C1
END   
HET    BOP             16
HETNAM     BOP 1-BROMO-4-METHOXYBENZENE
FORMUL      BOP    C7 H7 Br1 O1

RESIDUE   BOR     27
CONECT      O1     2 B    HO1
CONECT      B      3 O1   O2   CA
CONECT      O2     2 B    HO2
CONECT      CA     4 B    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    BOR             27
HETSYN     BOR BORO ARGININE
HETNAM     BOR (1R)-1-AMINO-4-{[(E)-AMINO(IMINO)METHYL]AMINO}BUTYLBORO
HETNAM   2 BOR NIC ACID
FORMUL      BOR    C5 H15 B1 N4 O2

RESIDUE   BOS     32
CONECT      N1     3 S1  HN11 HN12
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N2     3 C4   C7   HN2
CONECT      C7     3 N2   O3   C8
CONECT      O3     1 C7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  S2
CONECT      S2     2 C13  HS2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HS2    1 S2
END   
HET    BOS             32
HETNAM     BOS N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE
FORMUL      BOS    C13 H12 N2 O3 S2

RESIDUE   BOT     14
CONECT      C8     3 N1   S1   H8
CONECT      N1     2 C8   C9
CONECT      C9     3 N1   C10  C14
CONECT      S1     2 C8   C10
CONECT      C10    3 C9   S1   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    BOT             14
HETNAM     BOT BENZOTHIAZOLE
FORMUL      BOT    C7 H5 N1 S1

RESIDUE   BOX     15
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C1   O1'  O2'
CONECT      O1'    1 C1'
CONECT      O2'    2 C1'  HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      HO2    1 O2'
END   
HET    BOX             15
HETNAM     BOX BENZOIC ACID
FORMUL      BOX    C7 H6 O2

RESIDUE   BOZ     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   N1   N2   H7
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     3 C4   C8   ZN
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C9
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C1'  N1'  N2'  H7'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    3 C4'  C8'  ZN
CONECT      N4'    3 C5'  C8' HN4'
CONECT      C8'    3 N3'  N4'  C9
CONECT      C9     3 C8   C8'  O9
CONECT      O9     1 C9
CONECT      ZN     2 N3   N3'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
END   
HET    BOZ             45
HETNAM     BOZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANONE ZINC
FORMUL      BOZ    C17 H18 N8 O1 Zn1 2+

RESIDUE    BP     39
CONECT      C10    4 C9   C1A H101 H102
CONECT      C9     4 C10  C8   O9   H9
CONECT      C8     4 C9   C7   O8   H8
CONECT      C7     4 C8   C6A  O7   H7
CONECT      C6A    3 C7   C6   C1A
CONECT      C6     3 C6A  C5A  H6
CONECT      C5A    3 C6   C5   C2C
CONECT      C5     3 C5A  C4   H5
CONECT      C4     3 C5   C3A  H4
CONECT      C3A    3 C4   C3   C2B
CONECT      C3     3 C3A  C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C2A  H1
CONECT      C2A    3 C1   C2B  C12
CONECT      C2B    3 C3A  C2A  C2C
CONECT      C2C    3 C5A  C2B  C1B
CONECT      C12    3 C2A  C11  H12
CONECT      C11    3 C12  C1B  H11
CONECT      C1B    3 C2C  C11  C1A
CONECT      C1A    3 C10  C6A  C1B
CONECT      O9     2 C9   HO9
CONECT      O8     2 C8   HO8
CONECT      O7     2 C7   HO7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HO9    1 O9
CONECT      HO8    1 O8
CONECT      HO7    1 O7
END   
HET    BP              39
HETNAM     BP  (-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYR
HETNAM   2 BP  ENE
FORMUL      BP     C20 H16 O3

RESIDUE   BP1     13
CONECT      N9     2 C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   BR   C5
CONECT      BR     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N9   N7   H8
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H8     1 C8
END   
HET    BP1             13
HETSYN     BP1 BROMOPURINE
HETNAM     BP1 6-BROMO-7H-PURINE
FORMUL      BP1    C5 H3 Br1 N4

RESIDUE   BP2     36
CONECT      C2     4 C3   C7   C8   C11
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   C8   HC5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C2   C6  HC71 HC72
CONECT      C8     4 C2   C5   C9   C10
CONECT      C9     4 C8  HC91 HC92 HC93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    4 C2  H111 H112 H113
CONECT      P1     4 O1   O2   O3   O
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      O3     2 C3   P1
CONECT      O      2 P1   P2
CONECT      P2     4 O    O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     1 P2
CONECT      O6     1 P2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    BP2             36
HETNAM     BP2 (+)-BORNYL DIPHOSPHATE
FORMUL      BP2    C10 H17 O7 P2 3-

RESIDUE   BP3     24
CONECT      CA1    3 CA2  CA6  CB1
CONECT      CA2    3 CA1  OA2  CA3
CONECT      OA2    2 CA2  HA2
CONECT      CA3    3 CA2  OA3  CA4
CONECT      OA3    2 CA3  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CB1    3 CA1  CB2  CB6
CONECT      CB2    3 CB1  CB3  CL1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CL1    1 CB2
CONECT      HA2    1 OA2
CONECT      HA3    1 OA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
END   
HET    BP3             24
HETNAM     BP3 2'-CHLORO-BIPHENYL-2,3-DIOL
FORMUL      BP3    C12 H9 Cl1 O2

RESIDUE   BP4     27
CONECT      CA     4 C    C5   HA1  HA2
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      C2     3 C3   C1   C20
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 CA   C4   C6
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C11    3 C23  C26  H11
CONECT      C18    3 C20  C23  H18
CONECT      C20    3 C2   C18  C25
CONECT      C23    3 C11  C18  H23
CONECT      C25    3 C20  C26  H25
CONECT      C26    3 C11  C25  H26
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H      1 C
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    BP4             27
HETNAM     BP4 BIPHENYL-4-YL-ACETALDEHYDE
FORMUL      BP4    C14 H12 O1

RESIDUE   BP6     24
CONECT      CA1    3 CA2  CA6  CB1
CONECT      CA2    3 CA1  OA2  CA3
CONECT      OA2    2 CA2  HA2
CONECT      CA3    3 CA2  OA3  CA4
CONECT      OA3    2 CA3  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CB1    3 CA1  CB2  CB6
CONECT      CB2    3 CB1  CB3  CL1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  CL2
CONECT      CL1    1 CB2
CONECT      CL2    1 CB6
CONECT      HA2    1 OA2
CONECT      HA3    1 OA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
END   
HET    BP6             24
HETNAM     BP6 2',6'-DICHLORO-BIPHENYL-2,6-DIOL
FORMUL      BP6    C12 H8 Cl2 O2

RESIDUE   BPA     39
CONECT      C10    4 C9   C1A H101 H102
CONECT      C9     4 C10  C8   O9   H9
CONECT      C8     4 C9   C7   O8   H8
CONECT      C7     4 C8   C6A  O7   H7
CONECT      C6A    3 C7   C6   C1A
CONECT      C6     3 C6A  C5A  H6
CONECT      C5A    3 C6   C5   C2C
CONECT      C5     3 C5A  C4   H5
CONECT      C4     3 C5   C3A  H4
CONECT      C3A    3 C4   C3   C2B
CONECT      C3     3 C3A  C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C2A  H1
CONECT      C2A    3 C1   C2B  C12
CONECT      C2B    3 C3A  C2A  C2C
CONECT      C2C    3 C5A  C2B  C1B
CONECT      C12    3 C2A  C11  H12
CONECT      C11    3 C12  C1B  H11
CONECT      C1B    3 C2C  C11  C1A
CONECT      C1A    3 C10  C6A  C1B
CONECT      O9     2 C9   HO9
CONECT      O8     2 C8   HO8
CONECT      O7     2 C7   HO7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HO9    1 O9
CONECT      HO8    1 O8
CONECT      HO7    1 O7
END   
HET    BPA             39
HETNAM     BPA 7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE
FORMUL      BPA    C20 H16 O3

RESIDUE   BPB    141
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     2 C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 C1B  C4B  HNB
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  OBB  CBB
CONECT      OBB    1 CAB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      NC     2 C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    4 C1C  C3C  CMC  H2C
CONECT      C3C    4 C2C  C4C  CAC  H3C
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 C1D  C4D  HND
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      HNB    1 NB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      HND    1 ND
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BPB            141
HETNAM     BPB BACTERIOPHEOPHYTIN B
FORMUL      BPB    C55 H76 N4 O6

RESIDUE   BPC     39
CONECT      C1     3 C2   C1A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C3   C4   C3B
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C5A  H5
CONECT      C5A    3 C5   C6   C5B
CONECT      C6     3 C5A  C7   C4'
CONECT      C7     3 C6   C8   C1'
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   C9   C5B
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  H10
CONECT      C1A    3 C1   C10  C3B
CONECT      C3B    3 C3A  C1A  C5B
CONECT      C5B    3 C5A  C8A  C3B
CONECT      C1'    4 C7   O1'  C2'  H1'
CONECT      O1'    2 C1'  HA
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HC
CONECT      C4'    4 C6   C3' H4'1 H4'2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H1'    1 C1'
CONECT      HA     1 O1'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H3'    1 C3'
CONECT      HC     1 O3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    BPC             39
HETNAM     BPC (7R,8R,9R)-7,8,9,10-TETRAHYDROBENZO[DEF]CHRYSENE-7,8,9-
HETNAM   2 BPC TRIOL
FORMUL      BPC    C20 H16 O3

RESIDUE   BPD     42
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      O1     2 C13  C21
CONECT      O2     1 C14
CONECT      O3     2 C14  HO3
CONECT      O4     1 C22
CONECT      O5     2 C22  HO5
CONECT      N1     3 C6   C8   C16
CONECT      C1     4 F1   F2   F3   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 O1   C8   C12
CONECT      C14    3 O2   O3   C12
CONECT      C16    3 N1   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 O1   C16  C20
CONECT      C22    3 O4   O5   C20
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    BPD             42
HETNAM     BPD N-(M-TRIFLUOROMETHYLPHENYL) PHENOXAZINE-4,6-DICARBOXYLI
HETNAM   2 BPD C ACID
FORMUL      BPD    C21 H12 F3 N1 O5

RESIDUE   BPE     26
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   C05
CONECT      C05    4 SG   C08 H051 H052
CONECT      C      4 CA   O    H1   H2
CONECT      O      2 C    HO
CONECT      C08    4 C05  C09 H081 H082
CONECT      C09    4 C08  N10 H091 H092
CONECT      N10    3 C09 H101 H102
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HO     1 O
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    BPE             26
HETSYN     BPE S-PROPYLAMINE-L-CYSTEINE
HETNAM     BPE (2S)-2-AMINO-3-[(3-AMINOPROPYL)SULFANYL]PROPAN-1-OL
FORMUL      BPE    C6 H16 N2 O1 S1

RESIDUE   BPF     49
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 CA   CA'
CONECT      CA     3 C1   O1   CB
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 O1   CB'  C1'
CONECT      C7     3 C4   N1   N2
CONECT      N1     2 C7   HN1
CONECT      N2     2 C7   C8
CONECT      C8     3 N2   C9   H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C4'  N1'  N2'
CONECT      N1'    3 C7' HN11 HN12
CONECT      N2'    2 C7'  C8'
CONECT      C8'    4 N2'  C9' H8'1 H8'2
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HN11    1 N1'
CONECT     HN12    1 N1'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
END   
HET    BPF             49
HETSYN     BPF DB185; FURAMIDINE DERIVATIVE
HETNAM     BPF 2,5-BIS{[4-(N-ETHYLAMIDINO)]PHENYL}FURAN
FORMUL      BPF    C22 H22 N4 O1

RESIDUE   BPG     39
CONECT      C3'    4 O3'  C2' H3'1 H3'2
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  C12 H2'1 H2'2
CONECT      C12    4 C2'  C1' H121 H122
CONECT      C1'    4 C12  N9  H1'1 H1'2
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   C01 HN21
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C04    3 C05  C03 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C01 H061
CONECT      C01    3 N2   C06  C02
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C04  C02 H031
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     HN21    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H021    1 C02
CONECT     H031    1 C03
END   
HET    BPG             39
HETNAM     BPG 9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE
FORMUL      BPG    C15 H17 N5 O2

RESIDUE   BPH    141
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     2 C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 C1B  C4B  HNB
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  OBB  CBB
CONECT      OBB    1 CAB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      NC     2 C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    4 C1C  C3C  CMC  H2C
CONECT      C3C    4 C2C  C4C  CAC  H3C
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 C1D  C4D  HND
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      HNB    1 NB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      HND    1 ND
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BPH            141
HETNAM     BPH BACTERIOPHEOPHYTIN A
FORMUL      BPH    C55 H76 N4 O6

RESIDUE   BPI     37
CONECT      C1     4 C2   C13 H11A H12A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C14  H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C15  H6
CONECT      C7     3 C8   C15  H7
CONECT      C8     3 C7   C18  H8
CONECT      C9     3 C10  C18  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C17  H12
CONECT      C13    3 C1   C14  C16
CONECT      C14    3 C4   C5   C13
CONECT      C15    3 C6   C7   C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C8   C9   C17
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    BPI             37
HETSYN     BPI 1S-TRANS-ANTI-BENZO[C]PHENANTHRENE
HETNAM     BPI (1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIO
HETNAM   2 BPI L
FORMUL      BPI    C18 H16 O3

RESIDUE   BPJ     37
CONECT      C1     4 C2   C13 H11A H12A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C14  H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C15  H6
CONECT      C7     3 C8   C15  H7
CONECT      C8     3 C7   C18  H8
CONECT      C9     3 C10  C18  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C17  H12
CONECT      C13    3 C1   C14  C16
CONECT      C14    3 C4   C5   C13
CONECT      C15    3 C6   C7   C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C8   C9   C17
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    BPJ             37
HETSYN     BPJ 1R-TRANS-ANTI-BENZO[C]PHENANTHRENE
HETNAM     BPJ (1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIO
HETNAM   2 BPJ L
FORMUL      BPJ    C18 H16 O3

RESIDUE   BPL     41
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   C16
CONECT      C8     3 C7   C9   N21
CONECT      C9     3 C8   C10  C17
CONECT      C10    3 C9   C11  C20
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C1   C5   C13
CONECT      C15    3 C4   C16  H15
CONECT      C16    3 C7   C15  H16
CONECT      C17    3 C9   C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C10  C19  H20
CONECT      N21    3 C8   C22  H21
CONECT      C22    3 N21  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  H26  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 N21
CONECT      H24    1 N24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C25
END   
HET    BPL             41
HETSYN     BPL 6-[3-METHYLUREAYL]-BENZO[A]PYRENE
HETNAM     BPL 1-BENZO[A]PYREN-6-YL-3-METHYL-UREA
FORMUL      BPL    C22 H16 N2 O1

RESIDUE   BPM     37
CONECT      C0     4 C1A  C1B HC01 HC02
CONECT      C1A    3 C0   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C5A    3 C6A  C4A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C4A    3 C3A  C5A  O1A
CONECT      O1A    2 C4A  PA
CONECT      PA     4 O1A  O2A  O3A  O4A
CONECT      O2A    1 PA
CONECT      O3A    2 PA  HOA3
CONECT      O4A    2 PA  HOA4
CONECT      C1B    3 C0   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C4B    3 C3B  C5B  O1B
CONECT      O1B    2 C4B  PB
CONECT      PB     4 O1B  O2B  O3B  O4B
CONECT      O2B    1 PB
CONECT      O3B    2 PB  HOB3
CONECT      O4B    2 PB  HOB4
CONECT     HC01    1 C0
CONECT     HC02    1 C0
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
xxCONECT     HOA3    1 O3A
xxCONECT     HOA4    1 O4A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
xxCONECT     HOB3    1 O3B
xxCONECT     HOB4    1 O4B
END   
HET    BPM             37
HETNAM     BPM 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN
FORMUL      BPM    C13 H14 O8 P2

RESIDUE   BPN     18
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   O1   H71  H72
CONECT      N1     3 C4   O4   O5
CONECT      O1     2 C7   HO1
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
END   
HET    BPN             18
HETNAM     BPN PARANITROBENZYL ALCOHOL
FORMUL      BPN    C7 H7 N1 O3

RESIDUE   BPO     63
CONECT      C22    3 C19  C23  C27
CONECT      C1     3 C5   C    H1
CONECT      N1     3 C9  HN11 HN12
CONECT      C2     3 C3   C    H2
CONECT      C7     4 C6   C10  N    H7
CONECT      C6     3 C7   O    N3
CONECT      C5     3 C1   C4   C8
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   C9
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C7   C11  C15
CONECT      C9     3 N1   C3   N2
CONECT      C8     3 C5   O1   N
CONECT      C12    3 C11  C13  H12
CONECT      C17    4 C16  C18 H171 H172
CONECT      C16    4 C17  N3  H161 H162
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C10  C14  H15
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    3 C22  C18  O2
CONECT      C20    4 C18  C21 H201 H202
CONECT      C      3 C1   C2   H
CONECT      O      1 C6
CONECT      O1     1 C8
CONECT      N      3 C7   C8   HA
CONECT      N2     2 C9   HB
CONECT      N3     3 C6   C16  C21
CONECT      O2     1 C19
CONECT      C21    4 C20  N3  H211 H212
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      H1     1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H      1 C
CONECT      HA     1 N
CONECT      HB     1 N2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    BPO             63
HETNAM     BPO 3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPERIDINY
HETNAM   2 BPO L)-2-OXO-1-PHENYLETHYL]BENZAMIDE
FORMUL      BPO    C28 H28 N4 O3

RESIDUE   BPP     52
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   C10  H3
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  N12  C17
CONECT      N12    2 C4   C11
CONECT      C13    3 C1   N14  N15
CONECT      N14    3 C13 H141 H142
CONECT      N15    3 C13 H151 H152
CONECT      C17    3 C11  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C24
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C33  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 N19  C23 H241 H242
CONECT      C33    4 C22  C35 H331 H332
CONECT      C35    3 C33  C38  C42
CONECT      C38    3 C35  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C35  C41  H42
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
END   
HET    BPP             52
HETNAM     BPP (4-BENZYL-PIPERIDIN-1-YL)-(5-AMIDINOMETHYL-3AH-INDOL-2-
HETNAM   2 BPP YL-METHANONE
FORMUL      BPP    C22 H25 N4 O1 1+

RESIDUE   BPR     32
CONECT      N      3 CA   CD   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 N    CG   HD1  HD2
CONECT      O1     2 B    HO1
CONECT      N1     3 C    C1   C2
CONECT      C1     4 N1   C4   H11  H12
CONECT      C2     4 N1   C3   B    H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C1   C3   H41  H42
CONECT      O2     2 B    HO2
CONECT      B      3 O1   C2   O2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO2    1 O2
END   
HET    BPR             32
HETNAM     BPR (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-
HETNAM   2 BPR YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-Y
HETNAM   3 BPR L]-L-PROLINAMIDE
FORMUL      BPR    C9 H17 B1 N2 O3

RESIDUE   BPS     25
CONECT      CX1    3 CX2  CX6  H1
CONECT      CX2    3 CX1  CX3  CX7
CONECT      CX3    3 CX2  CX4  SX1
CONECT      CX4    3 CX3  CX5  HX4
CONECT      CX5    3 CX4  CX6  HX5
CONECT      CX6    3 CX1  CX5  HX6
CONECT      CX7    3 CX2  CX8  CXC
CONECT      CX8    3 CX7  CX9  HX8
CONECT      CX9    3 CX8  CXA  HX9
CONECT      CXA    3 CX9  CXB HX10
CONECT      CXB    3 CXA  CXC HX11
CONECT      CXC    3 CX7  CXB HX12
CONECT      SX1    3 CX3  OX1  OX2
CONECT      OX1    2 SX1  HX1
CONECT      OX2    1 SX1
CONECT      H1     1 CX1
CONECT      HX4    1 CX4
CONECT      HX5    1 CX5
CONECT      HX6    1 CX6
CONECT      HX8    1 CX8
CONECT      HX9    1 CX9
CONECT     HX10    1 CXA
CONECT     HX11    1 CXB
CONECT     HX12    1 CXC
CONECT      HX1    1 OX1
END   
HET    BPS             25
HETSYN     BPS BIPHENYL-2-SULFINIC ACID
HETNAM     BPS 1,1'-BIPHENYL-2-SULFINIC ACID
FORMUL      BPS    C12 H10 O2 S1

RESIDUE   BPT     38
CONECT      PT1    4 CL1  N1   N3   N4
CONECT      CL1    1 PT1
CONECT      N1     4 PT1  C1  HN11 HN12
CONECT      C1     4 N1   C2  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   N2  HC41 HC42
CONECT      N2     4 C4   PT2 HN21 HN22
CONECT      PT2    4 N2   N5   N6   CL2
CONECT      N3     4 PT1 HN31 HN32 HN33
CONECT      N4     4 PT1 HN41 HN42 HN43
CONECT      N5     4 PT2 HN51 HN52 HN53
CONECT      N6     4 PT2 HN61 HN62 HN63
CONECT      CL2    1 PT2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN53    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HN63    1 N6
END   
HET    BPT             38
HETSYN     BPT 1,1/T,T
HETNAM     BPT BIS(TRANS-PLATINUM ETHYLENEDIAMINE DIAMINE CHLORO)COMPL
HETNAM   2 BPT EX
FORMUL      BPT    C4 H24 Cl2 N6 Pt2

RESIDUE   BPY     24
CONECT      CK1    3 CK2  CK6 HCK1
CONECT      CK2    3 CK1  CK3  CK7
CONECT      CK3    3 CK2  CK4  OK2
CONECT      CK4    3 CK3  CK5  OK1
CONECT      CK5    3 CK4  CK6 HCK5
CONECT      CK6    3 CK1  CK5 HCK6
CONECT      CK7    3 CK2  CK8  CKC
CONECT      CK8    3 CK7  CK9 HCK8
CONECT      CK9    3 CK8  CKA HCK9
CONECT      CKA    3 CK9  CKB HC10
CONECT      CKB    3 CKA  CKC HC11
CONECT      CKC    3 CK7  CKB HC12
CONECT      OK1    2 CK4 H0K1
CONECT      OK2    2 CK3 HOK2
CONECT     HCK1    1 CK1
CONECT     HCK5    1 CK5
CONECT     HCK6    1 CK6
CONECT     HCK8    1 CK8
CONECT     HCK9    1 CK9
CONECT     HC10    1 CKA
CONECT     HC11    1 CKB
CONECT     HC12    1 CKC
CONECT     H0K1    1 OK1
CONECT     HOK2    1 OK2
END   
HET    BPY             24
HETNAM     BPY BIPHENYL-2,3-DIOL
FORMUL      BPY    C12 H10 O2

RESIDUE    BR      1
END   
HET    BR               1
HETNAM     BR  BROMIDE ION
FORMUL      BR     Br1 1-

RESIDUE   BR3     29
CONECT      CA1    3 CB2  CB1  HA1
CONECT      CB2    3 CA1  O    CG2
CONECT      O      2 CB2  CZ2
CONECT      CZ2    4 O    CA2  CZ3  HZ2
CONECT      CA2    4 CZ2  P   HA21 HA22
CONECT      P      4 CA2  OP1  OP2  HP1
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT      CZ3    4 CZ2  CE3 HZ31 HZ32
CONECT      CE3    4 CZ3  CG2 HE31 HE32
CONECT      CG2    3 CB2  CE3  CD
CONECT      CD     3 CG2  CG1  HD
CONECT      CG1    3 CD   CB1  CH2
CONECT      CB1    3 CA1  CG1  HB1
CONECT      CH2    4 CG1 HH21 HH22 HH23
CONECT      HA1    1 CA1
CONECT      HZ2    1 CZ2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HZ31    1 CZ3
CONECT     HZ32    1 CZ3
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
CONECT      HD     1 CD
CONECT      HB1    1 CB1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      HP1    1 P
END   
HET    BR3             29
HETNAM     BR3 (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE
FORMUL      BR3    C11 H14 O3 P1 1-

RESIDUE   BR4     62
CONECT      C9     4 C8   C10  H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H11
CONECT      C5     3 C6   C4   H51
CONECT      C2     3 C1   C3   H21
CONECT      C4     3 C5   C3   H41
CONECT      C3     3 C2   C4   H31
CONECT      C13    3 O1   C12  N1
CONECT      O1     1 C13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C9   C11 H101 H102
CONECT      N1     3 C13  C14 HN11
CONECT      C23    4 C14  C24 H231 H232
CONECT      C14    4 N1   C23  C15 H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19 H181
CONECT      C22    3 C17  C21 H221
CONECT      C19    3 C18  C20 H191
CONECT      C21    3 C22  C20 H211
CONECT      C20    3 C19  C21 H201
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  O2   OT3
CONECT      O2     1 C25
CONECT      OT3    2 C25 HO31
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN11    1 N1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H221    1 C22
CONECT     H191    1 C19
CONECT     H211    1 C21
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
xxCONECT     HO31    1 OT3
END   
HET    BR4             62
HETNAM     BR4 6-PHENYL-4(R)-(7-PHENYL-HEPTANOYLAMINO)-HEXANOIC ACID
FORMUL      BR4    C25 H33 N1 O3

RESIDUE   BR5     18
CONECT      CA1    4 CB2 HA11 HA12 HA13
CONECT      CB2    4 CA1  O   HB21 HB22
CONECT      O      2 CB2  CZ2
CONECT      CZ2    4 O    CA2 HZ21 HZ22
CONECT      CA2    4 CZ2  P   HA21 HA22
CONECT      P      4 CA2  OP1  OP2  HP1
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HZ21    1 CZ2
CONECT     HZ22    1 CZ2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      HP1    1 P
END   
HET    BR5             18
HETNAM     BR5 2-ETHOXYETHYLPHOSPHINATE
FORMUL      BR5    C4 H10 O3 P1 1-

RESIDUE   BRB     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   BR4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   O1   H71  H72
CONECT      BR4    1 C4
CONECT      O1     2 C7   HO1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
END   
HET    BRB             16
HETNAM     BRB PARA-BROMOBENZYL ALCOHOL
FORMUL      BRB    C7 H7 Br1 O1

RESIDUE   BRC     38
CONECT      C1     3 OE1  OE2  C2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  BR1 H121 H122
CONECT      BR1    1 C12
CONECT      HO2    1 OE2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    BRC             38
HETNAM     BRC 12-BROMODODECANOIC ACID
FORMUL      BRC    C12 H23 Br1 O2

RESIDUE   BRD     31
CONECT      C4     3 N3   C5   HC4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C2   C7   C1'
CONECT      C7     3 N1   C6   HC7
CONECT      C6     3 C7   C5   HC6
CONECT      O2     1 C2
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C3'    4 C4'  C2'  O3' H3'1
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' H2'1
CONECT      O3'    2 C3'  H3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C5     3 C4   C6   HC5
CONECT      HC4    1 C4
CONECT      HN3    1 N3
CONECT      HC7    1 C7
CONECT      HC6    1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT      H2'    1 C2'
CONECT     H2'1    1 O2'
CONECT      H3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      HC5    1 C5
END   
HET    BRD             31
HETNAM     BRD 1-BETA-RIBOFURANOSYL-1,3-DIAZEPINONE
FORMUL      BRD    C10 H14 N2 O5

RESIDUE   BRE     43
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   N1   C23
CONECT      C4     3 C2   C5   C6
CONECT      N1     2 C3   C7
CONECT      C5     3 C4   O1   O2
CONECT      C23    3 C3   C8   C9
CONECT      C6     3 C4   C7   C10
CONECT      C7     3 N1   C6   C11
CONECT      C8     3 C23  C12  H81
CONECT      C9     3 C23  C13  H91
CONECT      O1     1 C5
CONECT      O2     2 C5   HO2
CONECT      C10    3 C6   C14 H101
CONECT      C11    3 C7   C15 H111
CONECT      C12    3 C8   C16 H121
CONECT      C13    3 C9   C16 H131
CONECT      C14    3 C10  C15  F1
CONECT      C15    3 C11  C14 H151
CONECT      C16    3 C12  C13  C17
CONECT      F1     1 C14
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  C20 H181
CONECT      C19    3 C17  C22 H191
CONECT      C20    3 C18  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C19  C21 H221
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT      HO2    1 O2
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
END   
HET    BRE             43
HETSYN     BRE BREQUINAR ANALOG
HETNAM     BRE 2-BIPHENYL-4-YL-6-FLUORO-3-METHYL-QUINOLINE-4-CARBOXYLI
HETNAM   2 BRE C ACID
FORMUL      BRE    C23 H16 F1 N1 O2

RESIDUE   BRF     43
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   N1   C23
CONECT      C4     3 C2   C5   C6
CONECT      N1     2 C3   C7
CONECT      C5     3 C4   O1   O2
CONECT      C23    3 C3   C8   C9
CONECT      C6     3 C4   C7   C10
CONECT      C7     3 N1   C6   C11
CONECT      C8     3 C23  C12  H8
CONECT      C9     3 C23  C13  H9
CONECT      O1     1 C5
CONECT      O2     2 C5   H2
CONECT      C10    3 C6   C14  H10
CONECT      C11    3 C7   C15  H11
CONECT      C12    3 C8   C16  H12
CONECT      C13    3 C9   C16  H13
CONECT      C14    3 C10  C15  F1
CONECT      C15    3 C11  C14  H15
CONECT      C16    3 C12  C13  C17
CONECT      F1     1 C14
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  C20  F2
CONECT      C19    3 C17  C22  H19
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C19  C21  H22
CONECT      F2     1 C18
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H2     1 O2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    BRF             43
HETNAM     BRF 6-FLUORO-2-(2'-FLUORO-1,1'-BIPHENYL-4-YL)-3-METHYLQUINO
HETNAM   2 BRF LINE-4-CARBOXYLIC ACID
FORMUL      BRF    C23 H15 F2 N1 O2

RESIDUE   BRG     16
CONECT      N9     2 C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N9   N7   BR
CONECT      BR     1 C8
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H7     1 N7
END   
HET    BRG             16
HETNAM     BRG 8-BROMOGUANINE
FORMUL      BRG    C5 H4 Br1 N5 O1

RESIDUE   BRH     20
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   N1   C3   H2
CONECT      N1     3 C2   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   BR1  C6
CONECT      BR1    1 C5
CONECT      C6     3 C5   O3   N2
CONECT      O3     2 C6   H7
CONECT      N2     2 C6   O4
CONECT      O4     2 C4   N2
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 O3
END   
HET    BRH             20
HETSYN     BRH BR-HIBO
HETNAM     BRH (S)-2-AMINO-3-(4-BROMO-3-HYDROXY-ISOXAZOL-5-YL)PROPIONI
HETNAM   2 BRH C ACID
FORMUL      BRH    C6 H7 Br1 N2 O4

RESIDUE   BRI     25
CONECT      OGL    2 C1   HOG
CONECT      C1     4 OGL  C2   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CME
CONECT      CME    4 O4   H41  H42  H43
CONECT      C5     4 C4   O1   C6   H5
CONECT      O1     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HOG    1 OGL
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H41    1 CME
CONECT      H42    1 CME
CONECT      H43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    BRI             25
HETNAM     BRI (O4)-METHYL-2-DEOXYFUCOSE
FORMUL      BRI    C7 H14 O4

RESIDUE   BRJ      9
CONECT      OB1    2 CB1  HB1
CONECT      CB1    4 OB1  CB  HB11 HB12
CONECT      CB     4 CB1  BR1 HB1A  HB2
CONECT      BR1    1 CB
CONECT      HB1    1 OB1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB1A    1 CB
CONECT      HB2    1 CB
END   
HET    BRJ              9
HETNAM     BRJ 2-BROMOETHANOL
FORMUL      BRJ    C2 H5 Br1 O1

RESIDUE   BRK     42
CONECT      CAB    4 OAP HAB1 HAB2 HAB3
CONECT      OAP    2 CAB  CAU
CONECT      CAU    3 OAP  CAJ  CAI
CONECT      CAJ    3 CAU  CAL  HAJ
CONECT      CAL    3 CAJ  CAW  HAL
CONECT      CAI    3 CAU  CAK  HAI
CONECT      CAK    3 CAI  CAW  HAK
CONECT      CAW    3 CAL  CAK  CAR
CONECT      CAR    3 CAW  OAD  CAY
CONECT      OAD    1 CAR
CONECT      CAY    3 CAR  SAQ  CAV
CONECT      SAQ    2 CAY  CAX
CONECT      CAV    3 CAY  NAC  NAM
CONECT      NAC    3 CAV HAC1 HAC2
CONECT      NAM    3 CAV  CAX  HAM
CONECT      CAX    3 SAQ  NAM  NAN
CONECT      NAN    2 CAX  CAS
CONECT      CAS    3 NAN  CAE  CAF
CONECT      CAE    3 CAS  CAG  HAE
CONECT      CAG    3 CAE  CAT  HAG
CONECT      CAT    3 CAG  OAO  CAH
CONECT      OAO    2 CAT  CAA
CONECT      CAA    4 OAO HAA1 HAA2 HAA3
CONECT      CAH    3 CAT  CAF  HAH
CONECT      CAF    3 CAS  CAH  HAF
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
CONECT      HAM    1 NAM
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
END   
HET    BRK             42
HETNAM     BRK {(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,
HETNAM   2 BRK 3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE
FORMUL      BRK    C18 H17 N3 O3 S1

RESIDUE   BRL     44
CONECT      S1     2 C2   C5
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      O13    2 C10  C14
CONECT      N3     3 C2   C4   HN3
CONECT      N16    3 C15  C16  C17
CONECT      N18    2 C17  C19
CONECT      C2     3 S1   O2   N3
CONECT      C4     3 O4   N3   C5
CONECT      C5     4 S1   C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 O13  C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 N16  C14 H151 H152
CONECT      C16    4 N16 H161 H162 H163
CONECT      C17    3 N16  N18  C22
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    BRL             44
HETSYN     BRL BRL49653; ROSIGLITAZONE
HETNAM     BRL 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMI
HETNAM   2 BRL NO)ETHOXY]PHENYL]METHYL]-(9CL)
FORMUL      BRL    C18 H19 N3 O3 S1

RESIDUE   BRM      8
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO1
CONECT      C2     4 C1   BR2  H21  H22
CONECT      BR2    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O2
END   
HET    BRM              8
HETNAM     BRM 2-BROMOACETYL GROUP
FORMUL      BRM    C2 H3 Br1 O2

RESIDUE   BRN     36
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   NA   NB
CONECT      NA     2 C7   HA
CONECT      NB     3 C7   HB1  HB2
CONECT      N1     3 C1   N    HN1
CONECT      N      2 N1   N1'
CONECT      N1'    2 N    C1'
CONECT      C1'    3 N1'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C4'  NA'  NB'
CONECT      NA'    2 C7'  HA'
CONECT      NB'    3 C7' HB'1 HB'2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA     1 NA
CONECT      HB1    1 NB
CONECT      HB2    1 NB
CONECT      HN1    1 N1
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HA'    1 NA'
CONECT     HB'1    1 NB'
CONECT     HB'2    1 NB'
END   
HET    BRN             36
HETSYN     BRN DIMINAZINE ACETURATE; 1,3-TRIS-(4'AMIDINOPHENYL)TRIAZIN
HETSYN   2 BRN E
HETNAM     BRN BERENIL
FORMUL      BRN    C14 H15 N7

RESIDUE   BRO      1
END   
HET    BRO              1
HETNAM     BRO BROMO GROUP
FORMUL      BRO    Br1

RESIDUE   BRP     10
CONECT      C1     3 C2   H11  H12
CONECT      C2     3 C1   C3   BR
CONECT      C3     4 C2   O    H31  H32
CONECT      BR     1 C2
CONECT      O      2 C3   H
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H      1 O
END   
HET    BRP             10
HETNAM     BRP 2-BROMO-2-PROPENE-1-OL
FORMUL      BRP    C3 H5 Br1 O1

RESIDUE   BRQ     35
CONECT      CAL    3 CAS  CAT  HAL
CONECT      CAS    3 CAL  CL   CAF
CONECT      CL     1 CAS
CONECT      CAF    3 CAS  CAE  HAF
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAI    3 CAE  CAT  HAI
CONECT      CAT    3 CAL  CAI  NAN
CONECT      NAN    3 CAT  CAV  HAN
CONECT      CAV    3 NAN  SAO  NAM
CONECT      SAO    2 CAV  CAW
CONECT      NAM    3 CAV  CAR  HAM
CONECT      CAR    3 NAM  NAA  CAW
CONECT      NAA    3 CAR  H1   H2
CONECT      CAW    3 SAO  CAR  CAP
CONECT      CAP    3 CAW  OAB  CAU
CONECT      OAB    1 CAP
CONECT      CAU    3 CAP  CAJ  CAK
CONECT      CAJ    3 CAU  CAG  HAJ
CONECT      CAG    3 CAJ  CAQ  HAG
CONECT      CAQ    3 CAG  F    CAH
CONECT      F      1 CAQ
CONECT      CAH    3 CAQ  CAK  HAH
CONECT      CAK    3 CAU  CAH  HAK
CONECT      HAL    1 CAL
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAM    1 NAM
CONECT      H1     1 NAA
CONECT      H2     1 NAA
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAN    1 NAN
END   
HET    BRQ             35
HETNAM     BRQ {[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOR
HETNAM   2 BRQ OPHENYL)METHANONE
FORMUL      BRQ    C16 H12 Cl1 F1 N3 O1 S1 1+

RESIDUE   BRR     28
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C11  C5   H6
CONECT      C11    3 C6   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H13
CONECT      C5     4 C6   N3   H51  H52
CONECT      N3     3 C5   C2   O4
CONECT      C2     3 N3   O1   H2
CONECT      O1     1 C2
CONECT      O4     2 N3   HO4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
xxCONECT      H13    1 O13
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H2     1 C2
CONECT      HO4    1 O4
END   
HET    BRR             28
HETNAM     BRR (2R)-2-{[FORMYL(HYDROXY)AMINO]METHYL}HEXANOIC ACID
FORMUL      BRR    C8 H15 N1 O4

RESIDUE   BRS     33
CONECT      N1     3 O2   O3   C12
CONECT      O2     1 N1
CONECT      O3     1 N1
CONECT      N4     3 O5   O6   C8
CONECT      O5     1 N4
CONECT      O6     1 N4
CONECT      C7     3 C8   C12  HC7
CONECT      C8     3 N4   C7   C9
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 C10  C12  O13
CONECT      C12    3 N1   C7   C11
CONECT      O13    2 C11 HO13
CONECT      C14    3 C15  C19 HC14
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17 HC16
CONECT      C17    3 C16  C18 HC17
CONECT      C18    3 C17  C19 CL20
CONECT      C19    3 C14  C18 HC19
CONECT     CL20    1 C18
CONECT      C21    4 C10  C15  C22 HC21
CONECT      C22    4 C21 H221 H222 H223
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT     HO13    1 O13
CONECT     HC14    1 C14
CONECT     HC16    1 C16
CONECT     HC17    1 C17
CONECT     HC19    1 C19
CONECT     HC21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    BRS             33
HETSYN     BRS DNP-19
HETNAM     BRS 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL
FORMUL      BRS    C14 H11 Cl1 N2 O5

RESIDUE   BRT     15
CONECT      C2     3 N3   C1   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   BR   C6
CONECT      BR     1 C5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     3 C1   O9   N8
CONECT      O9     1 C7
CONECT      N8     3 C7  H8N1 H8N2
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H8N1    1 N8
CONECT     H8N2    1 N8
END   
HET    BRT             15
HETNAM     BRT 5-BROMONICOTINAMIDE
FORMUL      BRT    C6 H5 Br1 N2 O1

RESIDUE   BRU     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      BR     1 C5
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    BRU             33
HETNAM     BRU 5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      BRU    C9 H12 Br1 N2 O8 P1

RESIDUE   BRW     32
CONECT      C1     3 C2   C3   C11
CONECT      C2     3 C1   C13  N24
CONECT      C3     3 C1   N4   C5
CONECT      N4     3 C3   C13  H4
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C7   C11  H9
CONECT      C11    3 C1   C9   H11
CONECT      C13    3 C2   N4   C14
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  N16  O23
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 C14  C17  C22
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21 BR21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C18  C21  H22
CONECT      O23    1 C15
CONECT      N24    2 C2   O39
CONECT      O39    2 N24  H39
CONECT     BR21    1 C20
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H39    1 O39
END   
HET    BRW             32
HETSYN     BRW (3E)-6'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-OXIME
HETNAM     BRW 6-BROMOINDIRUBIN-3'-OXIME
FORMUL      BRW    C16 H10 Br1 N3 O2

RESIDUE   BRY     30
CONECT      C1     3 C2   C3   C11
CONECT      C2     3 C1   C13  O1
CONECT      C3     3 C1   N4   C5
CONECT      N4     3 C3   C13  H4
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C7   C11  H9
CONECT      C11    3 C1   C9   H11
CONECT      C13    3 C2   N4   C14
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  N16  O23
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 C14  C17  C22
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  BR1
CONECT      C22    3 C18  C21  H22
CONECT      O23    1 C15
CONECT      O1     1 C2
CONECT      BR1    1 C21
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
END   
HET    BRY             30
HETNAM     BRY (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIAT
HETNAM   2 BRY E
FORMUL      BRY    C16 H9 Br1 N2 O2

RESIDUE   BRZ     45
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     3 O7   C9   O14
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C1   C9  HC10
CONECT      O11    2 C4   C12
CONECT      C12    4 O11  C13  C20 HC12
CONECT      C13    4 C3   C12 HC11 HC1A
CONECT      O14    1 C8
CONECT      C15    4 C9   C16  C17  C18
CONECT      C16    4 C15 HC61 HC62 HC63
CONECT      C17    4 C15 HC71 HC72 HC73
CONECT      C18    3 C15  C19 HC18
CONECT      C19    3 C18 HC91 HC92
CONECT      C20    4 C12  O21  C22  C23
CONECT      O21    2 C20 HO21
CONECT      C22    4 C20 HC21 HC22 HC23
CONECT      C23    4 C20 HC31 HC32 HC33
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT     HC10    1 C10
CONECT     HC12    1 C12
CONECT     HC11    1 C13
CONECT     HC1A    1 C13
CONECT     HC61    1 C16
CONECT     HC62    1 C16
CONECT     HC63    1 C16
CONECT     HC71    1 C17
CONECT     HC72    1 C17
CONECT     HC73    1 C17
CONECT     HC18    1 C18
CONECT     HC91    1 C19
CONECT     HC92    1 C19
CONECT     HO21    1 O21
CONECT     HC21    1 C22
CONECT     HC22    1 C22
CONECT     HC23    1 C22
CONECT     HC31    1 C23
CONECT     HC32    1 C23
CONECT     HC33    1 C23
END   
HET    BRZ             45
HETNAM     BRZ 6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-D
HETNAM   2 BRZ IHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE
FORMUL      BRZ    C19 H22 O4

RESIDUE   BSA     26
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 S8   C10  H71  H72
CONECT      S8     4 C7   O11  O12  O15
CONECT      N9     3 C10  C13  HN9
CONECT      C10    4 C7   N9  H101 H102
CONECT      O11    2 S8   H11
CONECT      O12    1 S8
CONECT      C13    3 C1   N9   O14
CONECT      O14    1 C13
CONECT      O15    1 S8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 O11
END   
HET    BSA             26
HETNAM     BSA 2-(BENZOYLAMINO)ETHANESULFONIC ACID
FORMUL      BSA    C9 H11 N1 O4 S1

RESIDUE   BSB     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H16C
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C15  C19 H20C
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
CONECT     H16C    1 C16
CONECT     H17C    1 C17
CONECT     H18C    1 C18
CONECT     H19C    1 C19
CONECT     H20C    1 C20
END   
HET    BSB             34
HETNAM     BSB N-BENZYL-4-SULFAMOYL-BENZAMIDE
FORMUL      BSB    C14 H14 N2 O3 S1

RESIDUE   BSC     34
CONECT      CAB    4 CAC HAB1 HAB2 HAB3
CONECT      CAC    4 CAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  SAF HAE1 HAE2
CONECT      NAA    3 SAF HAA1 HAA2
CONECT      OAG    1 SAF
CONECT      CAH    4 SAF  CB  HAH1 HAH2
CONECT      CB     4 CAH  CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   HN1  HN2
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HSAF    1 SAF
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    BSC             34
HETSYN     BSC L-BUTHIONINE-[S,R]-SULFOXIMINE
HETNAM     BSC (S)-2-AMINO-4-(AMINO-BUTYLHYDROSULFINYL)BUTANOIC ACID
FORMUL      BSC    C8 H20 N2 O3 S1

RESIDUE   BSE     17
CONECT      N      3 CC   H    H2
CONECT      CC     4 N    CA   HC1  HC2
CONECT      CA     4 CC   C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 OG
CONECT      HXT    1 OXT
END   
HET    BSE             17
HETNAM     BSE BETA-3-SERINE
FORMUL      BSE    C4 H9 N1 O3

RESIDUE   BSI     47
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C7   C4
CONECT      C7     4 C3   N8  HC71 HC72
CONECT      C9     4 C10  N8   C43  HC9
CONECT      C10    4 C9   C4  HC01 HC02
CONECT      C16    3 C21  S15  C17
CONECT      C19    3 C20  C22  C18
CONECT      C20    3 C19  C21 HC20
CONECT      C21    3 C16  C20 HC21
CONECT      C22    3 C19  C27  C23
CONECT      C24    3 C23  C25 HC24
CONECT      C27    3 C22  C26 HC27
CONECT      O28    1 S15
CONECT      C4     3 C3   C10  C5
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      N8     3 C7   C9   S15
CONECT      S15    4 C16  O28  N8   O29
CONECT      C17    3 C16  C18 HC17
CONECT      C18    3 C19  C17 HC18
CONECT      C23    3 C22  C24 HC23
CONECT      C25    3 C24  C26 HC25
CONECT      C26    3 C27  C25 HC26
CONECT      O29    1 S15
CONECT      C43    3 C9   O45  O46
CONECT      O45    1 C43
CONECT      O46    2 C43 HO46
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     HC02    1 C10
CONECT     HC20    1 C20
CONECT     HC21    1 C21
CONECT     HC24    1 C24
CONECT     HC27    1 C27
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC17    1 C17
CONECT     HC18    1 C18
CONECT     HC23    1 C23
CONECT     HC25    1 C25
CONECT     HC26    1 C26
xxCONECT     HO46    1 O46
END   
HET    BSI             47
HETNAM     BSI 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
HETNAM   2 BSI -3-CARBOXYLIC ACID
FORMUL      BSI    C22 H19 N1 O4 S1

RESIDUE   BSM     45
CONECT      C22    4 O21 H221 H222 H223
CONECT      O21    2 C22  C18
CONECT      C18    3 O21  C19  C17
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C7   H20
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C7   H16
CONECT      C7     3 C20  C16  C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C8   N1
CONECT      C8     3 C2   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C26  H10
CONECT      C26    4 N10  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      N1     2 C2   N5
CONECT      N5     3 N1   C4   H5
CONECT      C4     3 C3   N5   C6
CONECT      C6     3 C4   C11  C15
CONECT      C11    3 C6   C12  H11
CONECT      C12    3 C11 CL25  C13
CONECT     CL25    1 C12
CONECT      C13    3 C12  O24  C14
CONECT      O24    2 C13  H24
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C6   C14  O23
CONECT      O23    2 C15  H23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H10    1 N10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H24    1 O24
CONECT      H14    1 C14
CONECT      H23    1 O23
END   
HET    BSM             45
HETNAM     BSM 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPH
HETNAM   2 BSM ENYL)-1H-PYRAZOLE-3-CARBOXAMIDE
FORMUL      BSM    C19 H18 Cl1 N3 O4

RESIDUE   BSO     33
CONECT      C11    3 O11  O12  C10
CONECT      O11    2 C11  H11
CONECT      O12    1 C11
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7  H8C1 H8C2
CONECT      C7     4 C8   C2  H7C1 H7C2
CONECT      C2     4 C7   S1   C4   H2
CONECT      S1     3 C2   C6   O10
CONECT      C6     4 S1   C5  H6C1 H6C2
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C3   H1
CONECT      C3     3 N1   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C4   HA
CONECT      C4     4 C2   C5   N2   H4
CONECT      O10    1 S1
CONECT      H11    1 O11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H2     1 C2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      HA     1 N2
CONECT      H4     1 C4
END   
HET    BSO             33
HETSYN     BSO 5-[(3AR,4R,6AS)-5-OXIDO-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]
HETSYN   2 BSO IMIDAZOL-4-YL]PENTANOIC ACID
HETNAM     BSO BIOTIN-D-SULFOXIDE
FORMUL      BSO    C10 H16 N2 O4 S1

RESIDUE   BSP     44
CONECT      C5     3 C4   C6   BR5
CONECT      C4     3 C5   C3   BR4
CONECT      C3     3 C4   C8   C2
CONECT      C8     3 C3   C7   C9
CONECT      C7     3 C8   C6   BR7
CONECT      C6     3 C5   C7   BR6
CONECT      BR6    1 C6
CONECT      BR7    1 C7
CONECT      BR5    1 C5
CONECT      BR4    1 C4
CONECT      C9     3 C8   O1   O9
CONECT      O1     2 C9   C2
CONECT      O9     1 C9
CONECT      C2     4 C3   O1   C1'  C1B
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  S1'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O4'    2 C4'  H4'
CONECT      S1'    4 C3'  OS1  OS2  OS3
CONECT      OS1    1 S1'
CONECT      OS2    1 S1'
CONECT      OS3    1 S1'
CONECT      C1B    3 C2   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  S1B
CONECT      C4B    3 C3B  C5B  O4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      O4B    2 C4B  H4B
CONECT      S1B    4 C3B  OSA  OSB  OSC
CONECT      OSA    1 S1B
CONECT      OSB    1 S1B
CONECT      OSC    1 S1B
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H4'    1 O4'
CONECT      H2B    1 C2B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H4B    1 O4B
END   
HET    BSP             44
HETSYN     BSP BROMOSULFALEIN
HETNAM     BSP 3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDE
HETNAM   2 BSP NE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION
FORMUL      BSP    C20 H8 Br4 O10 S2 2-

RESIDUE   BST     59
CONECT      O4     2 C6'  HO4
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   N4   O6
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  N6   H4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      O3     1 C6'
CONECT      C6'    3 O4   C5'  O3
CONECT      N6     3 C4'  C7   HN6
CONECT      C7     3 N6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N9   C10  H9
CONECT      N9     3 C9  HN91 HN92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C14
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    3 N12  N14  N15
CONECT      N14    2 C14  H14
CONECT      N15    3 C14 H151 H152
CONECT      N4     3 C4  HN41 HN42
CONECT      O6     2 C4   HO6
CONECT      HO4    1 O4
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HN6    1 N6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 N14
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HO6    1 O6
END   
HET    BST             59
HETSYN     BST TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S
HETNAM     BST 6-(4-AMINO-4-HYDROXY-2-OXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-Y
HETNAM   2 BST L)-3-[3-AMINO-5-(N-METHYL-GUANIDINO)-PENT ANOYLAMINO]-3
HETNAM   3 BST ,6-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID
FORMUL      BST    C17 H28 N8 O6

RESIDUE   BSU     28
CONECT      N7     3 C8   C5   H22
CONECT      C8     3 N7   N9   O11
CONECT      N9     3 C8   C10  H23
CONECT      O11    1 C8
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C5   C3   H41
CONECT      C3     3 C4   C2   H31
CONECT      C2     3 C3   C1   H21
CONECT      C1     3 C2   C6   H11
CONECT      C6     3 C5   C1   H61
CONECT      C10    3 N9   C16  C12
CONECT      C16    3 C10  C15 H161
CONECT      C15    3 C16  C14 H151
CONECT      C14    3 C15  C13 H141
CONECT      C13    3 C14  C12 H131
CONECT      C12    3 C10  C13 H121
CONECT      H22    1 N7
CONECT      H23    1 N9
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT      H21    1 C2
CONECT      H11    1 C1
CONECT      H61    1 C6
CONECT     H161    1 C16
CONECT     H151    1 C15
CONECT     H141    1 C14
CONECT     H131    1 C13
CONECT     H121    1 C12
END   
HET    BSU             28
HETSYN     BSU DIPHENYLCARBAMIDE
HETNAM     BSU 1,3-DIPHENYLUREA
FORMUL      BSU    C13 H12 N2 O1

RESIDUE   BT1     74
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S1     2 C3   C8
CONECT      C8     3 S1   C9   C10
CONECT      C9     3 C4   C8   C7
CONECT      C7     3 C9   C13  O1
CONECT      C10    3 C8   C12  C20
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C18  O2
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C10  C18  H20
CONECT      O2     2 C16  C24
CONECT      C24    4 O2   C34 H241 H242
CONECT      C11    3 C13  C21  H11
CONECT      C13    3 C7   C11  C15
CONECT      C15    3 C13  N1   H15
CONECT      N1     2 C15  C19
CONECT      C19    3 N1   C21  O3
CONECT      C21    3 C11  C19  H21
CONECT      O3     2 C19  C25
CONECT      C25    4 O3   C33 H251 H252
CONECT      C17    4 C23  C27 H171 H172
CONECT      C23    4 C17  C26 H231 H232
CONECT      C26    4 C23  N2  H261 H262
CONECT      N2     3 C26  C27  C33
CONECT      C27    4 C17  N2  H271 H272
CONECT      C22    4 N3   C30 H221 H222
CONECT      N3     3 C22  C28  C34
CONECT      C28    4 N3   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C22  C29 H301 H302
CONECT      C33    4 C25  N2  H331 H332
CONECT      C34    4 C24  N3  H341 H342
CONECT      O1     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    BT1             74
HETNAM     BT1 {2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPH
HETNAM   2 BT1 EN-3-YL}-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-METHANON
HETNAM   3 BT1 E
FORMUL      BT1    C32 H35 N3 O3 S1

RESIDUE   BT2     76
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S1     2 C3   C8
CONECT      C8     3 S1   C9   C10
CONECT      C9     3 C4   C8   C7
CONECT      C7     4 C9   C13  H71  H72
CONECT      C10    3 C8   C12  C20
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C18  O2
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C10  C18  H20
CONECT      O2     2 C16  C24
CONECT      C24    4 O2   C34 H241 H242
CONECT      C11    3 C13  C21  H11
CONECT      C13    3 C7   C11  C15
CONECT      C15    3 C13  C32  H15
CONECT      C32    3 C15  C19  H32
CONECT      C19    3 C32  C21  O3
CONECT      C21    3 C11  C19  H21
CONECT      O3     2 C19  C25
CONECT      C25    4 O3   C33 H251 H252
CONECT      C17    4 C23  C27 H171 H172
CONECT      C23    4 C17  C26 H231 H232
CONECT      C26    4 C23  N2  H261 H262
CONECT      N2     3 C26  C27  C33
CONECT      C27    4 C17  N2  H271 H272
CONECT      C22    4 N3   C30 H221 H222
CONECT      N3     3 C22  C28  C34
CONECT      C28    4 N3   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C22  C29 H301 H302
CONECT      C33    4 C25  N2  H331 H332
CONECT      C34    4 C24  N3  H341 H342
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H32    1 C32
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    BT2             76
HETNAM     BT2 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLID
HETNAM   2 BT2 IN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHENE
FORMUL      BT2    C33 H38 N2 O2 S1

RESIDUE   BT3     76
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S1     2 C3   C8
CONECT      C8     3 S1   C9   C10
CONECT      C9     3 C4   C8   C7
CONECT      C7     4 C9   C13  H71  H72
CONECT      C10    3 C8   C12  C20
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  N1   O2
CONECT      N1     2 C16  C20
CONECT      C20    3 C10  N1   H20
CONECT      O2     2 C16  C24
CONECT      C24    4 O2   C34 H241 H242
CONECT      C11    3 C13  C21  H11
CONECT      C13    3 C7   C11  C15
CONECT      C15    3 C13  C32  H15
CONECT      C32    3 C15  C19  H32
CONECT      C19    3 C32  C21  O3
CONECT      C21    3 C11  C19  H21
CONECT      O3     2 C19  C25
CONECT      C25    4 O3   C33 H251 H252
CONECT      C17    4 C23  C27 H171 H172
CONECT      C23    4 C17  C26 H231 H232
CONECT      C26    4 C23  N2  H261 H262
CONECT      N2     3 C26  C27  C33
CONECT      C27    4 C17  N2  H271 H272
CONECT      C22    4 N3   C30 H221 H222
CONECT      N3     3 C22  C28  C34
CONECT      C28    4 N3   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C22  C29 H301 H302
CONECT      C33    4 C25  N2  H331 H332
CONECT      C34    4 C24  N3  H341 H342
CONECT      O1     2 C1   HO1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H32    1 C32
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      HO1    1 O1
END   
HET    BT3             76
HETNAM     BT3 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLID
HETNAM   2 BT3 IN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHEN-6-OL
FORMUL      BT3    C32 H37 N3 O3 S1

RESIDUE   BT5     66
CONECT      CBB    3 OBB  OCB  CAB
CONECT      OBB    2 CBB  P
CONECT      OCB    1 CBB
CONECT      CAB    4 CBB  C9B H101 H102
CONECT      C9B    4 CAB  C8B H9B1 H9B2
CONECT      C8B    4 C9B  C7B H8B1 H8B2
CONECT      C7B    4 C8B  C2B H7B1 H7B2
CONECT      C2B    4 C7B  S1B  C4B  H2B
CONECT      S1B    2 C2B  C6B
CONECT      C6B    4 S1B  C5B H6B1 H6B2
CONECT      C5B    4 C6B  N1B  C4B  H5B
CONECT      N1B    3 C5B  C3B  H1B
CONECT      C3B    3 N1B  O3B  N2B
CONECT      O3B    1 C3B
CONECT      N2B    3 C3B  C4B  H4
CONECT      C4B    4 C2B  C5B  N2B  H4B
CONECT      P      4 OBB  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H101    1 CAB
CONECT     H102    1 CAB
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT      H2B    1 C2B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H5B    1 C5B
CONECT      H1B    1 N1B
CONECT      H4     1 N2B
CONECT      H4B    1 C4B
xxCONECT      H2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
END   
HET    BT5             66
HETNAM     BT5 BIOTINYL-5-AMP
FORMUL      BT5    C20 H28 N7 O9 P1 S1

RESIDUE   BTA     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    BTA             19
HETNAM     BTA 4-DEMETHYL-LEUCINE
FORMUL      BTA    C5 H11 N1 O2

RESIDUE   BTB     33
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   C4   N
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      C4     4 C2   O4   H41  H42
CONECT      O4     2 C4   HO4
CONECT      N      3 C2   C5   C7
CONECT      C5     4 N    C6   H51  H52
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 N    C8   H71  H72
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
END   
HET    BTB             33
HETSYN     BTB BIS-TRIS BUFFER
HETNAM     BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE
HETNAM   2 BTB -1,3-DIOL
FORMUL      BTB    C8 H19 N1 O5

RESIDUE   BTC     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    BTC             14
HETSYN     BTC BIS-TRIS BUFFER
HETNAM     BTC CYSTEINE
FORMUL      BTC    C3 H7 N1 O2 S1

RESIDUE   BTD     35
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C55
CONECT      C55    3 C5   C44  S11
CONECT      C44    3 C55  C33  H44
CONECT      C33    3 C44  C22  H33
CONECT      C22    3 C33  S11  BR
CONECT      S11    2 C55  C22
CONECT      BR     1 C22
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H44    1 C44
CONECT      H33    1 C33
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    BTD             35
HETNAM     BTD 5-BROMOTHIENYLDEOXYURIDINE
FORMUL      BTD    C13 H13 Br1 N2 O5 S1

RESIDUE   BTH     72
CONECT      O40    1 C25
CONECT      C25    3 O40  N4   C24
CONECT      N4     3 C25  C33  HN4
CONECT      C33    4 N4   C34  C35  H33
CONECT      C34    3 C33  O39  C31
CONECT      O39    1 C34
CONECT      C31    4 C34 H311 H312 H313
CONECT      C35    4 C33  C15 H351 H352
CONECT      C15    3 C35  O37  O36
CONECT      O37    1 C15
CONECT      O36    2 C15  H36
CONECT      C24    4 C25  C26  C23  H24
CONECT      C26    3 C24  S41  C27
CONECT      S41    2 C26  C14
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C14  H28
CONECT      C14    3 S41  C28  H14
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C9  H221 H222
CONECT      C9     4 C22  C10  H91  H92
CONECT      C10    4 C9   N3  H101 H102
CONECT      N3     3 C10  C17  HN3
CONECT      C17    3 N3   O38  C30
CONECT      O38    1 C17
CONECT      C30    3 C17  C32  C13
CONECT      C32    3 C30  C19  H32
CONECT      C19    3 C32  C11  H19
CONECT      C13    3 C30  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C19  C12  N2
CONECT      N2     3 C11  C20  HN2
CONECT      C20    3 N2   N1   C16
CONECT      N1     2 C20  C21
CONECT      C16    3 C20  N5   H16
CONECT      N5     2 C16  C29
CONECT      C29    3 N5   C21  C7
CONECT      C21    3 N1   C29  C6
CONECT      C7     3 C29  C8   H7
CONECT      C8     3 C7   C18  H8
CONECT      C18    3 C8   C6   H18
CONECT      C6     3 C21  C18  H6
CONECT      HN4    1 N4
CONECT      H33    1 C33
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
xxCONECT      H36    1 O36
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H14    1 C14
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN3    1 N3
CONECT      H32    1 C32
CONECT      H19    1 C19
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H18    1 C18
CONECT      H6     1 C6
END   
HET    BTH             72
HETNAM     BTH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-TH
HETNAM   2 BTH IOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID
FORMUL      BTH    C30 H31 N5 O5 S1

RESIDUE   BTI     31
CONECT      C11    3 O11  C10  H11
CONECT      O11    1 C11
CONECT      C10    4 C11  C9  H102 H103
CONECT      C9     4 C10  C8   H92  H93
CONECT      C8     4 C9   C7   H82  H83
CONECT      C7     4 C8   C2   H72  H73
CONECT      C2     4 C7   S1   C4   H2
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   C5   H62  H63
CONECT      C5     4 C6   N3   C4   H5
CONECT      N3     3 C5   C3   HN3
CONECT      C3     3 N3   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C2   C5   N2   H4
CONECT      H11    1 C11
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2     1 C2
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      HN2    1 N2
CONECT      H4     1 C4
END   
HET    BTI             31
HETNAM     BTI 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTAN
HETNAM   2 BTI AL
FORMUL      BTI    C10 H16 N2 O2 S1

RESIDUE   BTL     19
CONECT      O1     1 C
CONECT      C      3 O1   CA   H
CONECT      CA     4 C    N    HA1  HA2
CONECT      N      4 CA   C3   C2   C1
CONECT      C3     4 N    H31  H32  H33
CONECT      C2     4 N    H21  H22  H23
CONECT      C1     4 N    H11  H12  H13
CONECT      H      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    BTL             19
HETSYN     BTL [FORMYLMETHYL]TRIMETHYL-AMMONIUM, N,N,N-TRIMETHYL AMMON
HETSYN   2 BTL IUM ACETALDEHYDE
HETNAM     BTL BETAINE ALDEHYDE
FORMUL      BTL    C5 H12 N1 O1 1+

RESIDUE   BTN     32
CONECT      C11    3 O11  O12  C10
CONECT      O11    1 C11
CONECT      O12    2 C11  HO2
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C2   H71  H72
CONECT      C2     4 C7   S1   C4   H2
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   C5   H61  H62
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C3   HN1
CONECT      C3     3 N1   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C2   C5   N2   H4
CONECT      HO2    1 O12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H4     1 C4
END   
HET    BTN             32
HETNAM     BTN BIOTIN
FORMUL      BTN    C10 H16 N2 O3 S1

RESIDUE   BTO     31
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C3   O    O1
CONECT      O      1 N
CONECT      O1     1 N
CONECT      C7     3 C5   N1   N2
CONECT      N1     2 C7   C8
CONECT      C8     3 N1   C9   O15
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H14
CONECT      O15    2 C8   N2
CONECT      N2     2 C7   O15
xxCONECT      H14    1 O14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
END   
HET    BTO             31
HETNAM     BTO 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID
FORMUL      BTO    C12 H11 N3 O5

RESIDUE   BTP     25
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   C'   H2
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C'     4 C2   S'   H'1  H'2
CONECT      S'     2 C'   HS'
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      HS'    1 S'
END   
HET    BTP             25
HETNAM     BTP 2-THIOMETHYL-3-PHENYLPROPANOIC ACID
FORMUL      BTP    C10 H12 O2 S1

RESIDUE   BTQ     32
CONECT      C11    3 O11  O12  C10
CONECT      O11    1 C11
CONECT      O12    2 C11  HO2
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C2   H71  H72
CONECT      C2     4 C7   S1   C4   H2
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   C5   H61  H62
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C3   HN1
CONECT      C3     3 N1   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C2   C5   N2   H4
CONECT      HO2    1 O12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H4     1 C4
END   
HET    BTQ             32
HETSYN     BTQ 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL
HETSYN   2 BTQ -4-YL]PENTANOIC ACID
HETNAM     BTQ EPI-BIOTIN
FORMUL      BTQ    C10 H16 N2 O3 S1

RESIDUE   BTR     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  BR2  CZ2
CONECT      BR2    1 CH2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HZ2    1 CZ2
END   
HET    BTR             27
HETNAM     BTR 6-BROMO-TRYPTOPHAN
FORMUL      BTR    C11 H11 Br1 N2 O2

RESIDUE   BTS     28
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3A  H4
CONECT      C6     3 C5   C7   H6
CONECT      N3     2 C2   C3A
CONECT      C2     3 N3   S1   S2
CONECT      S1     2 C2   C7A
CONECT      C7A    3 S1   C3A  C7
CONECT      C3A    3 C4   N3   C7A
CONECT      C7     3 C6   C7A  H7
CONECT      S2     2 C2   C1
CONECT      C1     4 S2   C8   H11  H12
CONECT      C8     4 C1   C9   H81  H82
CONECT      C9     4 C8   S3   H91  H92
CONECT      S3     4 C9   O2   O3   O4
CONECT      O2     1 S3
CONECT      O3     1 S3
CONECT      O4     2 S3   HO4
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO4    1 O4
END   
HET    BTS             28
HETNAM     BTS 3-(2-BENZOTHIAZOLYLTHIO)-1-PROPANESULFONIC ACID
FORMUL      BTS    C10 H11 N1 O3 S3

RESIDUE   BTT     16
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    BTT             16
HETNAM     BTT BENZENE-1,2,4,5-TETROL
FORMUL      BTT    C6 H6 O4

RESIDUE   BTX     67
CONECT      P      4 O1P  O2P  O5'  OBB
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H4
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CBB    4 OBB  CAB H111 H112
CONECT      OBB    2 P    CBB
CONECT      CAB    4 CBB  C9B H101 H102
CONECT      C9B    4 CAB  C8B H9B1 H9B2
CONECT      C8B    4 C9B  C7B H8B1 H8B2
CONECT      C7B    4 C8B  C2B H7B1 H7B2
CONECT      C2B    4 C7B  S1B  C4B  H2B
CONECT      S1B    2 C2B  C6B
CONECT      C6B    4 S1B  C5B H6B1 H6B2
CONECT      C5B    4 C6B  N1B  C4B  H5B
CONECT      N1B    3 C5B  C3B  H1B
CONECT      C3B    3 N1B  O3B  N2B
CONECT      O3B    1 C3B
CONECT      N2B    3 C3B  C4B  H2
CONECT      C4B    4 C2B  C5B  N2B  H4B
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H4     1 C2
CONECT     H111    1 CBB
CONECT     H112    1 CBB
CONECT     H101    1 CAB
CONECT     H102    1 CAB
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT      H2B    1 C2B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H5B    1 C5B
CONECT      H1B    1 N1B
CONECT      H2     1 N2B
CONECT      H4B    1 C4B
END   
HET    BTX             67
HETSYN     BTX BIOTINOL-5-AMP
HETNAM     BTX ((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-
HETNAM   2 BTX TETRAHYDROFURAN-2-YL)METHYL 5-((3AS,4S,6AR)-2-OXO-HEXAH
HETNAM   3 BTX YDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTYL HYDROGEN PHOS
HETNAM   4 BTX PHATE
FORMUL      BTX    C20 H30 N7 O8 P1 S1

RESIDUE   BU1     16
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O6   H41  H42
CONECT      O5     2 C1   HO5
CONECT      O6     2 C4   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    BU1             16
HETNAM     BU1 1,4-BUTANEDIOL
FORMUL      BU1    C4 H10 O2

RESIDUE   BU2     16
CONECT      C1     4 O1   C2  HC11 HC12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HO1    1 O1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
END   
HET    BU2             16
HETNAM     BU2 1,3-BUTANEDIOL
FORMUL      BU2    C4 H10 O2

RESIDUE   BU3     16
CONECT      O6     2 C3   HO6
CONECT      C3     4 O6   C4   C2   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C2     4 C3   O5   C1   H2
CONECT      O5     2 C2   HO5
CONECT      C1     4 C2   H11  H12  H13
CONECT      HO6    1 O6
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H2     1 C2
CONECT      HO5    1 O5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    BU3             16
HETNAM     BU3 (R,R)-2,3-BUTANEDIOL
FORMUL      BU3    C4 H10 O2

RESIDUE   BUA     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O1   O2
CONECT      O1     1 C4
CONECT      O2     2 C4   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
END   
HET    BUA             14
HETNAM     BUA BUTANOIC ACID
FORMUL      BUA    C4 H8 O2

RESIDUE   BUB     18
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C6   H21  H22
CONECT      C6     4 C2   C9   H61  H62
CONECT      C9     4 C6   B12  H91  H92
CONECT      B12    3 C9   O15  O16
CONECT      O15    2 B12 HO15
CONECT      O16    2 B12 HO16
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HO15    1 O15
CONECT     HO16    1 O16
END   
HET    BUB             18
HETNAM     BUB 1-BUTANE BORONIC ACID
FORMUL      BUB    C4 H11 B1 O2

RESIDUE   BUC     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HXT    1 OXT
END   
HET    BUC             27
HETNAM     BUC S,S-BUTYLTHIOCYSTEINE
FORMUL      BUC    C7 H15 N1 O2 S2

RESIDUE   BUG     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N2     3 C   HN21 HN22
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    BUG             23
HETNAM     BUG TERT-LEUCYL AMINE
FORMUL      BUG    C6 H14 N2 O1

RESIDUE   BUI     73
CONECT      O9     1 C3
CONECT      C3     3 O9   O8   C2
CONECT      O8     1 C3
CONECT      C2     4 C3   C5   H21  H22
CONECT      C5     4 C2   C10  N4   H5
CONECT      C10    4 C5   N6  H101 H102
CONECT      N6     4 C10  C14  C13  C12
CONECT      C14    4 N6  H141 H142 H143
CONECT      C13    4 N6  H131 H132 H133
CONECT      C12    4 N6  H121 H122 H123
CONECT      N4     3 C5   C1   HN4
CONECT      C1     3 N4   O7   N11
CONECT      O7     1 C1
CONECT      N11    3 C1   C15  H11
CONECT      C15    4 N11  C16 H151 H152
CONECT      C16    4 C15  C24 H161 H162
CONECT      C24    4 C16  C26 H241 H242
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C19 H271 H272
CONECT      C19    4 C27  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C25 H231 H232
CONECT      C25    4 C23  C18 H251 H252
CONECT      C18    4 C25  C17 H181 H182
CONECT      C17    4 C18  C28 H171 H172
CONECT      C28    4 C17 H281 H282 H283
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN4    1 N4
CONECT      H11    1 N11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    BUI             73
HETSYN     BUI ST1326, (R)-N-TETRADECYLCARBAMOYL-AMINOCARNITINE
HETNAM     BUI (3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLA
HETNAM   2 BUI MMONIO)BUTANOATE
FORMUL      BUI    C22 H45 N3 O3

RESIDUE   BUK     85
CONECT      CX     4 CY   CZ   OX   HX
CONECT      CY     4 CX   N02  C06  HY
CONECT      CZ     4 CX   N13  S16  HZ
CONECT      OX     2 CX   HOX
CONECT      N02    3 CY   C19  H02
CONECT      C06    4 CY   C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08  C10  H09
CONECT      C10    3 N09  N11  NP2
CONECT      N11    3 C10 H111 H112
CONECT      NP2    2 C10  HP2
CONECT      N13    3 CZ   C14  H13
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 CZ   C15
CONECT      N17    3 C18  C26  H17
CONECT      C18    4 N17  C19  C21  H18
CONECT      C19    3 N02  C18  O20
CONECT      O20    1 C19
CONECT      C21    4 C18  C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      N24    3 C25  C32  H24
CONECT      C25    4 N24  C26  C28  H25
CONECT      C26    3 N17  C25  O27
CONECT      O27    1 C26
CONECT      C28    4 C25  C29 H281 H282
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29 H311 H312
CONECT      C32    3 N24  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  H34
CONECT      C35    4 N34  C36  C43  H35
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  BR
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      BR     1 C39
CONECT      C43    4 C35 H431 H432 H433
CONECT      HX     1 CX
CONECT      HY     1 CY
CONECT      HZ     1 CZ
CONECT      HOX    1 OX
CONECT      H02    1 N02
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H09    1 N09
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      HP2    1 NP2
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT      H34    1 N34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    BUK             85
HETSYN     BUK N-((R)-1-(4-BROMOPHENYL)ETHYL)UREA-ASN-VAL-ARG-ALPHA-KE
HETSYN   2 BUK TOTHIAZOLE
HETNAM     BUK N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPA
HETNAM   2 BUK RAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,3-DIHY
HETNAM   3 BUK DRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}VALINAMIDE
FORMUL      BUK    C27 H42 Br1 N9 O5 S1

RESIDUE   BUL     64
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   O20  H2
CONECT      C3     4 C2   C4   N16  H3
CONECT      C4     4 C3   C5   O15  H4
CONECT      C5     4 C4   C6   O14  H5
CONECT      C6     4 O1   C5   C12  H6
CONECT      N7     3 C8   C11  H7
CONECT      C8     4 N7   C9   C23  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  O20  H10
CONECT      C11    4 N7   C10  C21  H11
CONECT      C12    4 C6   O13 H121 H122
CONECT      O13    2 C12  H13
CONECT      O14    2 C5   S32
CONECT      O15    2 C4   H15
CONECT      N16    3 C3   C17  H16
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17 H191 H192 H193
CONECT      O20    2 C2   C10
CONECT      C21    4 C11  O22 H211 H212
CONECT      O22    2 C21  H22
CONECT      C23    3 C8   O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  H25
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 C26  S28 H271 H272
CONECT      S28    4 C27  O29  O30  O31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      O31    2 S28  H31
CONECT      S32    4 O14  O33  O34  O35
CONECT      O33    1 S32
CONECT      O34    1 S32
CONECT      O35    2 S32  H35
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 O13
CONECT      H15    1 O15
CONECT      H16    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 O22
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H31    1 O31
CONECT      H35    1 O35
END   
HET    BUL             64
HETNAM     BUL BULGECIN A
FORMUL      BUL    C16 H29 N3 O14 S2

RESIDUE   BUM     26
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      CB     4 CG2  CG3  CA   CG1
CONECT      CA     4 CB   C    N    HA
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      N2     3 C    CN2  H2
CONECT      CN2    4 N2  HN21 HN22 HN23
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2     1 N2
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
END   
HET    BUM             26
HETNAM     BUM 2-AMINO-N,3,3-TRIMETHYLBUTANAMIDE
FORMUL      BUM    C7 H16 N2 O1

RESIDUE   BUQ     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4  HO51
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO51    1 O5
END   
HET    BUQ             14
HETNAM     BUQ 4-HYDROXY-2-BUTANONE
FORMUL      BUQ    C4 H8 O2

RESIDUE   BUT     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    BUT             14
HETNAM     BUT BUTYL GROUP
FORMUL      BUT    C4 H10

RESIDUE   BV1    152
CONECT      N9     3 C38  C32  HN9
CONECT      C38    3 N9   O12  C39
CONECT      O12    1 C38
CONECT      C39    3 C38  C44  C40
CONECT      C44    3 C39  C43  H44
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  N10  C42
CONECT      N10    3 C41  O15  O14
CONECT      O15    1 N10
CONECT      O14    1 N10
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C44  C42  O13
CONECT      O13    2 C43  C45
CONECT      C45    4 O13  O16  C49  H45
CONECT      O16    2 C45  C46
CONECT      C46    4 O16  C50  C47  H46
CONECT      C50    4 C46  O20 H501 H502
CONECT      O20    2 C50  H20
CONECT      C47    4 C46  O17  C48  H47
CONECT      O17    2 C47  H17
CONECT      C48    4 C47  O18  C49  H48
CONECT      O18    2 C48  H18
CONECT      C49    4 C45  C48  O19  H49
CONECT      O19    2 C49  H19
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2  H11A  H12
CONECT      C2     4 C1   O2   C37  H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C35  H3
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C8   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C10    3 C6   O6   N2
CONECT      O6     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  C17
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15  C16  C18
CONECT      C16    4 N4   C17 H161 H162
CONECT      C17    4 N3   C16 H171 H172
CONECT      C18    4 N4   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N5  H201 H202
CONECT      N5     3 C20  C21  HN5
CONECT      C21    3 N5   C22  C34
CONECT      C22    3 C21  N6   C33
CONECT      N6     3 C22  C23  HN6
CONECT      C23    4 N6   C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N7  H251 H252
CONECT      N7     3 C25  C26  C29
CONECT      C26    4 N7   C27 H261 H262
CONECT      C27    4 C26  N8  H271 H272
CONECT      N8     3 C27  C28  C30
CONECT      C28    4 N8   C29 H281 H282
CONECT      C29    4 N7   C28 H291 H292
CONECT      C30    4 N8   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 N9   C31 H321 H322
CONECT      C33    3 C22  O7   C34
CONECT      O7     1 C33
CONECT      C34    3 C21  C33  O8
CONECT      O8     1 C34
CONECT      C35    4 C3   O9   C36  H35
CONECT      O9     2 C35  HO9
CONECT      C36    4 C35  O10  C37  H36
CONECT      O10    2 C36  H10
CONECT      C37    4 C2   C36  O11  H37
CONECT      O11    2 C37  H11
CONECT      HN9    1 N9
CONECT      H44    1 C44
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT      H20    1 O20
CONECT      H47    1 C47
CONECT      H17    1 O17
CONECT      H48    1 C48
CONECT      H18    1 O18
CONECT      H49    1 C49
CONECT      H19    1 O19
CONECT      HO1    1 O1
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT      HO9    1 O9
CONECT      H36    1 C36
CONECT      H10    1 O10
CONECT      H37    1 C37
CONECT      H11    1 O11
END   
HET    BV1            152
HETSYN     BV1 BV1
HETNAM     BV1 [3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]
HETNAM   2 BV1 -PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NI
HETNAM   3 BV1 TRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPER
HETNAM   4 BV1 AZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE
FORMUL      BV1    C50 H72 N10 O20

RESIDUE   BV2    163
CONECT      O20    2 C48  H20
CONECT      C48    4 O20  C47  C49  H48
CONECT      C47    4 C48  O19  C46  H47
CONECT      O19    2 C47  H19
CONECT      C46    4 C47  O18  C50  H46
CONECT      O18    2 C46  H18
CONECT      C50    4 C46  C51  O21  H50
CONECT      C51    4 C50  O22 H511 H512
CONECT      O22    2 C51  H22
CONECT      O21    2 C50  C49
CONECT      C49    4 C48  O21  O15  H49
CONECT      O15    2 C49  C44
CONECT      C44    3 O15  C45  C43
CONECT      C45    3 C44  C40  H45
CONECT      C43    3 C44  C42  H43
CONECT      C42    3 C43  N11  C41
CONECT      N11    3 C42  O17  O16
CONECT      O17    1 N11
CONECT      O16    1 N11
CONECT      C41    3 C42  C40  H41
CONECT      C40    3 C45  C41  C39
CONECT      C39    3 C40  O14  N10
CONECT      O14    1 C39
CONECT      N10    3 C39  C35  H10
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2  H11A H12A
CONECT      C2     4 C1   O2   C38  H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C36  H3
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C8   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C10    3 C6   O6   N2
CONECT      O6     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  C17
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15  C16  C18
CONECT      C16    4 N4   C17 H161 H162
CONECT      C17    4 N3   C16 H171 H172
CONECT      C18    4 N4   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N5  H201 H202
CONECT      N5     3 C20  C21  HN5
CONECT      C21    3 N5   O7   O8
CONECT      O7     1 C21
CONECT      O8     2 C21  C22
CONECT      C22    4 O8   C23 H221 H222
CONECT      C23    4 C22  N6   C24  H23
CONECT      N6     3 C23 HN61 HN62
CONECT      C24    4 C23  O9  H241 H242
CONECT      O9     2 C24  C25
CONECT      C25    3 O9   O10  N7
CONECT      O10    1 C25
CONECT      N7     3 C25  C26  HN7
CONECT      C26    4 N7   C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  N8  H281 H282
CONECT      N8     3 C28  C29  C32
CONECT      C29    4 N8   C30 H291 H292
CONECT      C30    4 C29  N9  H301 H302
CONECT      N9     3 C30  C31  C33
CONECT      C31    4 N9   C32 H311 H312
CONECT      C32    4 N8   C31 H321 H322
CONECT      C33    4 N9   C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 N10  C34 H351 H352
CONECT      C36    4 C3   O11  C37  H36
CONECT      O11    2 C36  H11
CONECT      C37    4 C36  O12  C38  H37
CONECT      O12    2 C37  H12
CONECT      C38    4 C2   C37  O13  H38
CONECT      O13    2 C38  H13
CONECT      H20    1 O20
CONECT      H48    1 C48
CONECT      H47    1 C47
CONECT      H19    1 O19
CONECT      H46    1 C46
CONECT      H18    1 O18
CONECT      H50    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H22    1 O22
CONECT      H49    1 C49
CONECT      H45    1 C45
CONECT      H43    1 C43
CONECT      H41    1 C41
CONECT      H10    1 N10
CONECT      HO1    1 O1
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN5    1 N5
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN7    1 N7
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT      H11    1 O11
CONECT      H37    1 C37
CONECT      H12    1 O12
CONECT      H38    1 C38
CONECT      H13    1 O13
END   
HET    BV2            163
HETSYN     BV2 BV2
HETNAM     BV2 1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZ
HETNAM   2 BV2 OYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONY
HETNAM   3 BV2 LOXY)-2-AMINO-PROPANE
FORMUL      BV2    C51 H79 N11 O22

RESIDUE   BV3    195
CONECT      O24    2 C60  H24
CONECT      C60    4 O24  C59  C61  H60
CONECT      C59    4 C60  O23  C58  H59
CONECT      O23    2 C59  H23
CONECT      C58    4 C59  O22  C62  H58
CONECT      O22    2 C58  H22
CONECT      C62    4 C58  C63  O25  H62
CONECT      C63    4 C62  O26 H631 H632
CONECT      O26    2 C63  H26
CONECT      O25    2 C62  C61
CONECT      C61    4 C60  O25  O19  H61
CONECT      O19    2 C61  C56
CONECT      C56    3 O19  C57  C55
CONECT      C57    3 C56  C52  H57
CONECT      C55    3 C56  C54  H55
CONECT      C54    3 C55  N15  C53
CONECT      N15    3 C54  O21  O20
CONECT      O21    1 N15
CONECT      O20    1 N15
CONECT      C53    3 C54  C52  H53
CONECT      C52    3 C57  C53  C51
CONECT      C51    3 C52  O18  N14
CONECT      O18    1 C51
CONECT      N14    3 C51  C43  H14
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2  H11A  H12
CONECT      C2     4 C1   O2   C50  H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C48  H3
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C8   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C10    3 C6   O6   N2
CONECT      O6     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  C17
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15  C16  C18
CONECT      C16    4 N4   C17 H161 H162
CONECT      C17    4 N3   C16 H171 H172
CONECT      C18    4 N4   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N5  H201 H202
CONECT      N5     3 C20  C21  HN5
CONECT      C21    3 N5   C22  C47
CONECT      C22    3 C21  N6   C46
CONECT      N6     3 C22  C23  HN6
CONECT      C23    4 N6   C24 H231 H232
CONECT      C24    4 C23  N7  H241 H242
CONECT      N7     3 C24  C25  HN7
CONECT      C25    3 N7   O7   O8
CONECT      O7     1 C25
CONECT      O8     2 C25  C26
CONECT      C26    4 O8   C27 H261 H262
CONECT      C27    4 C26  N8   C28  H27
CONECT      N8     3 C27 HN81 HN82
CONECT      C28    4 C27  O9  H281 H282
CONECT      O9     2 C28  C29
CONECT      C29    3 O9   O10  N9
CONECT      O10    1 C29
CONECT      N9     3 C29  C30  HN9
CONECT      C30    4 N9   C31 H301 H302
CONECT      C31    4 C30  N10 H311 H312
CONECT      N10    3 C31  C32  H10
CONECT      C32    3 N10  C33  C45
CONECT      C33    3 C32  N11  C44
CONECT      N11    3 C33  C34  H11
CONECT      C34    4 N11  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  N12 H361 H362
CONECT      N12    3 C36  C37  C40
CONECT      C37    4 N12  C38 H371 H372
CONECT      C38    4 C37  N13 H381 H382
CONECT      N13    3 C38  C39  C41
CONECT      C39    4 N13  C40 H391 H392
CONECT      C40    4 N12  C39 H401 H402
CONECT      C41    4 N13  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 N14  C42 H431 H432
CONECT      C44    3 C33  O11  C45
CONECT      O11    1 C44
CONECT      C45    3 C32  C44  O12
CONECT      O12    1 C45
CONECT      C46    3 C22  O13  C47
CONECT      O13    1 C46
CONECT      C47    3 C21  C46  O14
CONECT      O14    1 C47
CONECT      C48    4 C3   O15  C49  H48
CONECT      O15    2 C48  H15
CONECT      C49    4 C48  O16  C50  H49
CONECT      O16    2 C49  H16
CONECT      C50    4 C2   C49  O17  H50
CONECT      O17    2 C50  H17
CONECT      H24    1 O24
CONECT      H60    1 C60
CONECT      H59    1 C59
CONECT      H23    1 O23
CONECT      H58    1 C58
CONECT      H22    1 O22
CONECT      H62    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H26    1 O26
CONECT      H61    1 C61
CONECT      H57    1 C57
CONECT      H55    1 C55
CONECT      H53    1 C53
CONECT      H14    1 N14
CONECT      HO1    1 O1
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN7    1 N7
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HN9    1 N9
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H10    1 N10
CONECT      H11    1 N11
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H48    1 C48
CONECT      H15    1 O15
CONECT      H49    1 C49
CONECT      H16    1 O16
CONECT      H50    1 C50
CONECT      H17    1 O17
END   
HET    BV3            195
HETSYN     BV3 BV3
HETNAM     BV3 1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BEN
HETNAM   2 BV3 ZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOX
HETNAM   3 BV3 O-CYCLOBUTENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO
HETNAM   4 BV3 -PROPANE
FORMUL      BV3    C63 H91 N15 O26

RESIDUE   BV4    249
CONECT      O31    2 C73  H31
CONECT      C73    4 O31  C72  C74  H73
CONECT      C72    4 C73  O30  C71  H72
CONECT      O30    2 C72  H30
CONECT      C71    4 C72  O29  C70  H71
CONECT      O29    2 C71  H29
CONECT      C70    4 C71  C75  O28  H70
CONECT      C75    4 C70  O32 H751 H752
CONECT      O32    2 C75  H32
CONECT      O28    2 C70  C74
CONECT      C74    4 C73  O28  O25  H74
CONECT      O25    2 C74  C66
CONECT      C66    3 O25  C65  C67
CONECT      C65    3 C66  C64  H65
CONECT      C67    3 C66  C68  H67
CONECT      C68    3 C67  N14  C69
CONECT      N14    3 C68  O27  O26
CONECT      O27    1 N14
CONECT      O26    1 N14
CONECT      C69    3 C68  C64  H69
CONECT      C64    3 C65  C69  C13
CONECT      C13    3 C64  O24  N13
CONECT      O24    1 C13
CONECT      N13    3 C13  C60  H13
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2  H11A  H12
CONECT      C2     4 C1   O2   C79  H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C77  H3
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C8   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C10    3 C6   O6   N2
CONECT      O6     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C14 H121 H122
CONECT      C14    4 C12  N3  H141 H142
CONECT      N3     3 C14  C15  C18
CONECT      C15    4 N3   C16 H151 H152
CONECT      C16    4 C15  N4  H161 H162
CONECT      N4     3 C16  C17  C19
CONECT      C17    4 N4   C18 H171 H172
CONECT      C18    4 N3   C17 H181 H182
CONECT      C19    4 N4   C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  N5  H211 H212
CONECT      N5     3 C21  C22  HN5
CONECT      C22    3 N5   C23  C76
CONECT      C23    3 C22  N6   C63
CONECT      N6     3 C23  C24  HN6
CONECT      C24    4 N6   C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O7  H261 H262
CONECT      O7     2 C26  C27
CONECT      C27    4 O7   C28 H271 H272
CONECT      C28    4 C27  O8  H281 H282
CONECT      O8     2 C28  C29
CONECT      C29    4 O8   C30 H291 H292
CONECT      C30    4 C29  O9  H301 H302
CONECT      O9     2 C30  C31
CONECT      C31    4 O9   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  N7  H331 H332
CONECT      N7     3 C33  C34  HN7
CONECT      C34    3 N7   O10  O11
CONECT      O10    1 C34
CONECT      O11    2 C34  C35
CONECT      C35    4 O11  C36 H351 H352
CONECT      C36    4 C35  N8   C37  H36
CONECT      N8     3 C36 HN81 HN82
CONECT      C37    4 C36  O12 H371 H372
CONECT      O12    2 C37  C38
CONECT      C38    3 O12  O13  N9
CONECT      O13    1 C38
CONECT      N9     3 C38  C39  HN9
CONECT      C39    4 N9   C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  O14 H411 H412
CONECT      O14    2 C41  C42
CONECT      C42    4 O14  C43 H421 H422
CONECT      C43    4 C42  O15 H431 H432
CONECT      O15    2 C43  C44
CONECT      C44    4 O15  C45 H441 H442
CONECT      C45    4 C44  O16 H451 H452
CONECT      O16    2 C45  C46
CONECT      C46    4 O16  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  N10 H481 H482
CONECT      N10    3 C48  C49  H10
CONECT      C49    3 N10  C50  C62
CONECT      C50    3 C49  N11  C61
CONECT      N11    3 C50  C51  H11
CONECT      C51    4 N11  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  N12 H531 H532
CONECT      N12    3 C53  C54  C57
CONECT      C54    4 N12  C55 H541 H542
CONECT      C55    4 C54  N15 H551 H552
CONECT      N15    3 C55  C56  C58
CONECT      C56    4 N15  C57 H561 H562
CONECT      C57    4 N12  C56 H571 H572
CONECT      C58    4 N15  C59 H581 H582
CONECT      C59    4 C58  C60 H591 H592
CONECT      C60    4 N13  C59 H601 H602
CONECT      C61    3 C50  O17  C62
CONECT      O17    1 C61
CONECT      C62    3 C49  C61  O18
CONECT      O18    1 C62
CONECT      C63    3 C23  O19  C76
CONECT      O19    1 C63
CONECT      C76    3 C22  C63  O20
CONECT      O20    1 C76
CONECT      C77    4 C3   O21  C78  H77
CONECT      O21    2 C77  H21
CONECT      C78    4 C77  O22  C79  H78
CONECT      O22    2 C78  H22
CONECT      C79    4 C2   C78  O23  H79
CONECT      O23    2 C79  H23
CONECT      H31    1 O31
CONECT      H73    1 C73
CONECT      H72    1 C72
CONECT      H30    1 O30
CONECT      H71    1 C71
CONECT      H29    1 O29
CONECT      H70    1 C70
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT      H32    1 O32
CONECT      H74    1 C74
CONECT      H65    1 C65
CONECT      H67    1 C67
CONECT      H69    1 C69
CONECT      H13    1 N13
CONECT      HO1    1 O1
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HN7    1 N7
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      HN9    1 N9
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT      H10    1 N10
CONECT      H11    1 N11
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H77    1 C77
CONECT      H21    1 O21
CONECT      H78    1 C78
CONECT      H22    1 O22
CONECT      H79    1 C79
CONECT      H23    1 O23
END   
HET    BV4            249
HETSYN     BV4 BV4
HETNAM     BV4 1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY
HETNAM   2 BV4 )-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4
HETNAM   3 BV4 -DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPY
HETNAM   4 BV4 L-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE
FORMUL      BV4    C79 H123 N15 O32

RESIDUE   BVA     23
CONECT      C14    3 O10  N13  C15
CONECT      C17    3 C18  C15  H17
CONECT      C19    3 C20  C18  H19
CONECT      C21    3 C20  C15  H21
CONECT      C20    3 C19  C21  H20
CONECT      C18    3 C17  C19  H18
CONECT      O8     2 N13  V16
CONECT      O9     2 V16  HO9
CONECT      O10    2 C14  V16
CONECT      O11    2 V16 HO11
CONECT      O12    2 V16 HO12
CONECT      N13    3 C14  O8  HN13
CONECT      C15    3 C14  C17  C21
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      HO9    1 O9
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT     HN13    1 N13
END   
HET    BVA             23
HETNAM     BVA TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO]VANADATE
FORMUL      BVA    C7 H9 N1 O5 V1

RESIDUE   BVC     14
CONECT      C1     3 S2   C5   H1
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C1   C4   H5
CONECT      C6     4 C4   N7   H61  H62
CONECT      N7     3 C6  HN71 HN72
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    BVC             14
HETSYN     BVC 3-THIENYLMETHYLAMINE
HETNAM     BVC 1-THIEN-3-YLMETHANAMINE
FORMUL      BVC    C5 H7 N1 S1

RESIDUE   BVD     32
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    3 C5   C5B  H5A
CONECT      C5B    3 C5A  BR   H5B
CONECT      BR     1 C5B
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    BVD             32
HETNAM     BVD 5-BROMOVINYLDEOXYURIDINE
FORMUL      BVD    C11 H13 Br1 N2 O5

RESIDUE   BVF     16
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   N7
CONECT      N6     2 C1   C5
CONECT      N7     3 C5  HN71 HN72
CONECT      C8     4 C3   H81  H82  H83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    BVF             16
HETSYN     BVF 2-AMINO-4-PICOLINE
HETNAM     BVF 4-METHYLPYRIDIN-2-AMINE
FORMUL      BVF    C6 H8 N2

RESIDUE   BVG     13
CONECT      O7     2 C6   HO7
CONECT      C6     4 O7   C4   H61  H62
CONECT      C4     3 C6   N5   N3
CONECT      N5     2 C4   C1
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 N5   C2   H1
CONECT      HO7    1 O7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    BVG             13
HETNAM     BVG 1H-IMIDAZOL-2-YLMETHANOL
FORMUL      BVG    C4 H6 N2 O1

RESIDUE   BVP     37
CONECT      O3'    2 C3'  H3'
CONECT      C3'    4 O3'  C2'  C4'  H1
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5A  C4
CONECT      C5A    3 C5   C5B  H5A
CONECT      C5B    3 C5A  BR   H5B
CONECT      BR     1 C5B
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H3'    1 O3'
CONECT      H1     1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      H6     1 C6
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
CONECT      HN3    1 N3
END   
HET    BVP             37
HETSYN     BVP BVDU-MP
HETNAM     BVP (E)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      BVP    C11 H14 Br1 N2 O8 P1

RESIDUE   BW2     53
CONECT      O22    2 C22  H22
CONECT      C22    3 O22  O23  C21
CONECT      O23    1 C22
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C18 H201 H202
CONECT      C18    4 C20  N    C19  H18
CONECT      N      3 C18  C17  HN
CONECT      C17    3 N    O17  C11
CONECT      O17    1 C17
CONECT      C11    3 C17  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  S10
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      S10    4 C14  O2   O1   N9
CONECT      O2     1 S10
CONECT      O1     1 S10
CONECT      N9     3 S10  C6   HN9
CONECT      C6     3 N9   C5   C7
CONECT      C5     3 C6   C4A  H5
CONECT      C4A    3 C5   C8A  C4
CONECT      C8A    3 C4A  N1   C8
CONECT      N1     2 C8A  C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 C4A  N3   O4
CONECT      O4     1 C4
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      C19    3 C18  O19  O20
CONECT      O19    1 C19
CONECT      O20    2 C19  H20
CONECT      H22    1 O22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H18    1 C18
CONECT      HN     1 N
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT      H7     1 C7
xxCONECT      H20    1 O20
END   
HET    BW2             53
HETSYN     BW2 BW2315U89UC
HETNAM     BW2 N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)AMINO]
HETNAM   2 BW2 SULFONYL}BENZOYL)GLUTAMIC ACID
FORMUL      BW2    C20 H19 N5 O8 S1

RESIDUE   BWD     23
CONECT      N1     3 C2   C6   C7
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   BR5  C6
CONECT      BR5    1 C5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   H81  H82
CONECT      C9     3 C8   O91  O92
CONECT      O91    1 C9
CONECT      O92    2 C9  H92O
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H81    1 N8
CONECT      H82    1 N8
CONECT     H92O    1 O92
END   
HET    BWD             23
HETSYN     BWD BROMO-WILLARDIINE
HETNAM     BWD 2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1
HETNAM   2 BWD -YL)-PROPIONIC ACID
FORMUL      BWD    C7 H8 Br1 N3 O4

RESIDUE   BWP     53
CONECT      C22    4 O21  C23 H221 H222
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   N5   N14
CONECT      C4     3 C3   N5   N7
CONECT      C3     3 C2   C4   BR
CONECT      N5     2 C6   C4
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13  H12
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  H16
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 C16  C20  N14
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C22  C18
CONECT      N7     3 C4   C8   H7
CONECT      N14    3 C6   C15  H14
CONECT      BR     1 C3
CONECT      C23    4 C22  C24  O28  H23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25 H261 H262 H263
CONECT      C27    4 N25 H271 H272 H273
CONECT      O28    2 C23  H28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H7     1 N7
CONECT      H14    1 N14
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 O28
END   
HET    BWP             53
HETNAM     BWP (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENO
HETNAM   2 BWP XY}-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      BWP    C21 H24 Br1 N5 O2

RESIDUE   BX3     64
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2  HN31 HN32
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C7   C11  H10
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C8   C13  H12
CONECT      C13    3 C11  C12  C14
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C22  H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C15  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  HO4
CONECT      O25    2 C19  C26
CONECT      C26    4 O25  C27  C30  H26
CONECT      C27    4 C26  C34 H271 H272
CONECT      N28    3 C29  C31  C34
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C26  C29 H301 H302
CONECT      C31    3 N28  N32  C33
CONECT      N32    2 C31  HN3
CONECT      C33    4 C31 H331 H332 H333
CONECT      C34    4 C27  N28 H341 H342
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
xxCONECT      HO4    1 O24
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN3    1 N32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    BX3             64
HETSYN     BX3 BX5633
HETNAM     BX3 (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDI
HETNAM   2 BX3 NO-2-NAPHTHYL)PROPIONIC ACID
FORMUL      BX3    C27 H30 N4 O3

RESIDUE   BYM     24
CONECT      C1     3 N2   C5   O7
CONECT      C3     3 N2   S4   O6
CONECT      C8     3 C9   C11  O10
CONECT      C9     3 C8   C13  O12
CONECT      C11    3 C8   C15  H11
CONECT      C13    3 C9   C16  H13
CONECT      C14    4 O10  O12  F17  F19
CONECT      C15    3 C11  C16  C18
CONECT      C16    3 C13  C15  H16
CONECT      N2     3 C1   C3   HN2
CONECT      S4     2 C3   C5
CONECT      C5     3 C1   S4   C18
CONECT      O6     1 C3
CONECT      O7     1 C1
CONECT      O10    2 C8   C14
CONECT      O12    2 C9   C14
CONECT      F17    1 C14
CONECT      C18    3 C15  C5   H18
CONECT      F19    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      H18    1 C18
END   
HET    BYM             24
HETNAM     BYM (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1
HETNAM   2 BYM ,3-THIAZOLIDINE-2,4-DIONE
FORMUL      BYM    C11 H5 F2 N1 O4 S1

RESIDUE   BYP     53
CONECT      C22    4 O21  C23 H221 H222
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   N5   N14
CONECT      C4     3 C3   N5   N7
CONECT      C3     3 C2   C4   BR
CONECT      N5     2 C6   C4
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13  H12
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  H16
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 C16  C20  N14
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C22  C18
CONECT      N7     3 C4   C8   H7
CONECT      N14    3 C6   C15  H14
CONECT      BR     1 C3
CONECT      C23    4 C22  C24  O28  H23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25 H261 H262 H263
CONECT      C27    4 N25 H271 H272 H273
CONECT      O28    2 C23  H28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H7     1 N7
CONECT      H14    1 N14
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 O28
END   
HET    BYP             53
HETNAM     BYP (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENO
HETNAM   2 BYP XY}-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      BYP    C21 H24 Br1 N5 O2

RESIDUE   BYS     43
CONECT      C1     4 C2   C5   C12 HC11
CONECT      C2     3 C1   O3   O4
CONECT      O3     1 C2
CONECT      O4     2 C2  HXT1
CONECT      C5     4 C1   C6  HC51 HC52
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8  HC71
CONECT      C8     3 C7   C9  HC81
CONECT      C9     3 C8   C10 HC91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C6   C10 H111
CONECT      C12    4 C1   C13  C16 H121
CONECT      C13    3 C12  O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13 HXT2
CONECT      C16    4 C12  C17 H161 H162
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  O20  C23
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    3 C19  O22  C24
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C17  C24 H251
CONECT     HC11    1 C1
CONECT     HXT1    1 O4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     HC91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
xxCONECT     HXT2    1 O15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H251    1 C25
END   
HET    BYS             43
HETNAM     BYS 2-BENZO[1,3]DIOXOL-5-YLMETHYL-3-BENZYL-SUCCINIC ACID
FORMUL      BYS    C19 H18 O6

RESIDUE   BZ1     44
CONECT      C3     4 C4   C2   H31  H32
CONECT      C9     3 C10  C11  C8
CONECT      C10    3 C9   S2   S3
CONECT      C11    4 C9   C12  N1   H11
CONECT      C12    4 C11  N3  H121 H122
CONECT      S1     4 N2   O3   O4   C7
CONECT      C4     4 C3   O1   H41  H42
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     4 C5   N1   H61  H62
CONECT      S2     2 C10  C7
CONECT      N2     3 S1  HN21 HN22
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C7     3 S1   S2   C8
CONECT      C8     3 C9   C7   H8
CONECT      S3     4 C10  O2   O5   N3
CONECT      O2     1 S3
CONECT      O5     1 S3
CONECT      N3     3 C12  S3   C2
CONECT      N1     3 C11  C6   HN1
CONECT      C2     4 C3   N3   H21  H22
CONECT      O1     2 C4   C1
CONECT      C1     4 O1  H11A  H12  H13
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    BZ1             44
HETNAM     BZ1 (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIEN
HETNAM   2 BZ1 O[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      BZ1    C12 H21 N3 O5 S3

RESIDUE   BZA     37
CONECT      C4C    4 C9C  C4A H4C1 H4C2
CONECT      C9C    4 C4C  O3   C8B  H9C
CONECT      O3     2 C9C  H3
CONECT      C8B    4 C9C  O2   C3B  H8B
CONECT      O2     2 C8B  HO2
CONECT      C3B    4 C8B  O1   C3A  H3B
CONECT      O1     2 C3B  H1
CONECT      C3A    3 C3B  C2A  C4A
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C4A    3 C4C  C3A  C4B
CONECT      C1A    3 C2A  C11  H1A
CONECT      C5A    3 C4B  C5B  H5A
CONECT      C4B    3 C4A  C5A  C11
CONECT      C6A    3 C7A  C5B  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C5B    3 C5A  C6A  C9B
CONECT      C9B    3 C5B  C9A  C10
CONECT      C11    3 C1A  C4B  C10
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C10    3 C9B  C11  H10
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT      H9C    1 C9C
CONECT      H3     1 O3
CONECT      H8B    1 C8B
CONECT      HO2    1 O2
CONECT      H3B    1 C3B
CONECT      H1     1 O1
CONECT      H2A    1 C2A
CONECT      H1A    1 C1A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 C9A
CONECT      H10    1 C10
END   
HET    BZA             37
HETNAM     BZA 1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL
FORMUL      BZA    C18 H16 O3

RESIDUE   BZB     19
CONECT      B      3 O1   O2   C1
CONECT      O1     2 B   HO11
CONECT      O2     2 B   HO21
CONECT      C1     3 B    C2   S
CONECT      C2     3 C1   C3  HC21
CONECT      C8     3 C3   C7   S
CONECT      C3     3 C2   C8   C4
CONECT      C7     3 C8   C6  HC71
CONECT      S      2 C1   C8
CONECT      C4     3 C3   C5  HC41
CONECT      C6     3 C7   C5  HC61
CONECT      C5     3 C4   C6  HC51
CONECT     HO11    1 O1
CONECT     HO21    1 O2
CONECT     HC21    1 C2
CONECT     HC71    1 C7
CONECT     HC41    1 C4
CONECT     HC61    1 C6
CONECT     HC51    1 C5
END   
HET    BZB             19
HETNAM     BZB BENZO[B]THIOPHENE-2-BORONIC ACID
FORMUL      BZB    C8 H7 B1 O2 S1

RESIDUE   BZC     33
CONECT      C1     3 N2   C5   C4
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   C19
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 C1   N4   C7
CONECT      C7     3 C5   C6   H7
CONECT      C4     3 C1   C2   C8
CONECT      C19    3 C3   C11  C12
CONECT      C2     3 C4   C6   H2
CONECT      C6     3 C7   C2   H6
CONECT      C8     3 C4   N1   O1
CONECT      N1     3 C8  HN11 HN12
CONECT      O1     1 C8
CONECT      C11    3 C19  C13  H11
CONECT      C12    3 C19  C17  H12
CONECT      C13    3 C11  O2   C15
CONECT      O2     2 C13  C18
CONECT      C15    3 C13  C17  H15
CONECT      C17    3 C12  C15  H17
CONECT      C18    4 O2  H181 H182 H183
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    BZC             33
HETNAM     BZC 2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE
FORMUL      BZC    C15 H13 N3 O2

RESIDUE   BZD     41
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C2   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C9   C13 H141
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
END   
HET    BZD             41
HETNAM     BZD N-BENZOYL-N'-BETA-D-GLUCOPYRANOSYL UREA
FORMUL      BZD    C14 H18 N2 O7

RESIDUE   BZF     15
CONECT      O1     2 C2   C7A
CONECT      C2     3 O1   C3   H2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C3   C4   C7A
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 O1   C3A  C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    BZF             15
HETNAM     BZF BENZOFURAN
FORMUL      BZF    C8 H6 O1

RESIDUE   BZG     50
CONECT      P      4 O1P  O2P  O5'  OXT
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      CZ1    3 CT1  CE   HZ1
CONECT      CT1    3 CZ1  CI   HT1
CONECT      CI     3 CT1  CT2  HI
CONECT      CT2    3 CI   CZ2  HT2
CONECT      CZ2    3 CT2  CE   HZ2
CONECT      CE     3 CZ1  CZ2  CW
CONECT      CW     4 CE   OL  HWC1 HWC2
CONECT      OL     2 CW   CK
CONECT      CK     3 OL   NJ   CM
CONECT      NJ     2 CK   CH
CONECT      CH     3 NJ   NI   NG
CONECT      NI     3 CH  HIN1 HIN2
CONECT      NG     2 CH   CF
CONECT      CF     3 NG   CM   NE
CONECT      CM     3 CK   CF   NN
CONECT      NN     2 CM   CO
CONECT      CO     3 NN   NE   HO
CONECT      NE     3 CF   CO   CT'
CONECT      CT'    4 NE   OS'  CP'  HT'
CONECT      OS'    2 CT'  C4'
CONECT      CP'    4 CT'  C3' HP'1 HP'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 OS'  C5'  C3'  H4'
CONECT      C3'    4 CP'  C4'  O3'  H3'
CONECT      O3'    2 C3'  HA
CONECT      OXT    2 P    HOT
xxCONECT      H1P    1 O1P
xxCONECT      HOT    1 OXT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HZ1    1 CZ1
CONECT      HT1    1 CT1
CONECT      HI     1 CI
CONECT      HT2    1 CT2
CONECT      HZ2    1 CZ2
CONECT     HWC1    1 CW
CONECT     HWC2    1 CW
CONECT     HIN1    1 NI
CONECT     HIN2    1 NI
CONECT      HO     1 CO
CONECT      HT'    1 CT'
CONECT     HP'1    1 CP'
CONECT     HP'2    1 CP'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
END   
HET    BZG             50
HETSYN     BZG O6-BENZYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
HETNAM     BZG 6-(BENZYLOXY)-9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-P
HETNAM   2 BZG ENTOFURANOSYL)-9H-PURIN-2-AMINE
FORMUL      BZG    C17 H20 N5 O7 P1

RESIDUE   BZI     15
CONECT      N1     3 C2   C7A  HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C3A
CONECT      C3A    3 N3   C4   C7A
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 N1   C3A  C7
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    BZI             15
HETNAM     BZI BENZIMIDAZOLE
FORMUL      BZI    C7 H6 N2

RESIDUE   BZM     28
CONECT      C8     4 O8   C9   H82  H81
CONECT      O8     2 C8   C7
CONECT      C7     3 O8   O7   C6
CONECT      O7     1 C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C14  C12  H13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    BZM             28
HETNAM     BZM BENZOIC ACID PHENYLMETHYLESTER
FORMUL      BZM    C14 H12 O2

RESIDUE   BZO     18
CONECT      C1     3 O1   O2   H11
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    BZO             18
HETNAM     BZO CARBOBENZOXY GROUP
FORMUL      BZO    C8 H8 O2

RESIDUE   BZP     19
CONECT      N1     3 C1   C2   C6
CONECT      C1     3 N1   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    BZP             19
HETNAM     BZP N1-CARBOXYPIPERAZINE
FORMUL      BZP    C5 H10 N2 O2

RESIDUE   BZQ     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C9   O
CONECT      C8     3 C9   C13  H8
CONECT      C9     3 C7   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O      1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    BZQ             24
HETSYN     BZQ BENZENE, BENZOYL-; BENZOPHENONE (8CI); BENZOYLBENZENE; 
HETSYN   2 BZQ DIPHENYL KETONE; KETONE, DIPHENYL; METHANONE, DIPHENYL-
HETSYN   3 BZQ  (9CI); PHENYL KETONE; WLN: RVR
HETNAM     BZQ DIPHENYLMETHANONE
FORMUL      BZQ    C13 H10 O1

RESIDUE   BZR     37
CONECT      C4C    4 C9C  C4A H4C1 H4C2
CONECT      C9C    4 C4C  O3   C8B  H9C
CONECT      O3     2 C9C  H3
CONECT      C8B    4 C9C  O2   C3B  H8B
CONECT      O2     2 C8B  HO2
CONECT      C3B    4 C8B  O1   C3A  H3B
CONECT      O1     2 C3B  H1
CONECT      C3A    3 C3B  C2A  C4A
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C4A    3 C4C  C3A  C4B
CONECT      C1A    3 C2A  C11  H1A
CONECT      C5A    3 C4B  C5B  H5A
CONECT      C4B    3 C4A  C5A  C11
CONECT      C6A    3 C7A  C5B  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C5B    3 C5A  C6A  C9B
CONECT      C9B    3 C5B  C9A  C10
CONECT      C11    3 C1A  C4B  C10
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C10    3 C9B  C11  H10
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT      H9C    1 C9C
CONECT      H3     1 O3
CONECT      H8B    1 C8B
CONECT      HO2    1 O2
CONECT      H3B    1 C3B
CONECT      H1     1 O1
CONECT      H2A    1 C2A
CONECT      H1A    1 C1A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 C9A
CONECT      H10    1 C10
END   
HET    BZR             37
HETNAM     BZR 1S,2R,3S,4R-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL
FORMUL      BZR    C18 H16 O3

RESIDUE   BZS     27
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   CA   H21  H22
CONECT      CA     4 C2   C    CB   HA
CONECT      C      3 CA   O3   O4
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C
CONECT      O4     2 C    HO4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    BZS             27
HETNAM     BZS L-BENZYLSUCCINIC ACID
FORMUL      BZS    C11 H12 O4

RESIDUE   BZT     73
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S1     2 C3   C8
CONECT      C8     3 S1   C9   C10
CONECT      C9     3 C4   C8   C7
CONECT      C7     4 C9   C13  H71  H72
CONECT      C10    3 C8   C12  C20
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C18  O2
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C10  C18  H20
CONECT      O2     2 C16  C24
CONECT      C24    4 O2   C34 H241 H242
CONECT      C11    3 C13  C21  H11
CONECT      C13    3 C7   C11  C15
CONECT      C15    3 C13  C32  H15
CONECT      C32    3 C15  C19  BR1
CONECT      C19    3 C32  C21  C31
CONECT      C21    3 C11  C19  H21
CONECT      BR1    1 C32
CONECT      C31    4 C19  N2  H311 H312
CONECT      C17    4 C23  C27 H171 H172
CONECT      C23    4 C17  C26 H231 H232
CONECT      C26    4 C23  N2  H261 H262
CONECT      N2     3 C31  C26  C27
CONECT      C27    4 C17  N2  H271 H272
CONECT      C22    4 N3   C30 H221 H222
CONECT      N3     3 C22  C28  C34
CONECT      C28    4 N3   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C22  C29 H301 H302
CONECT      C34    4 C24  N3  H341 H342
CONECT      O1     2 C1   HO1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      HO1    1 O1
END   
HET    BZT             73
HETNAM     BZT 3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLI
HETNAM   2 BZT DIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL
FORMUL      BZT    C32 H35 Br1 N2 O2 S1

RESIDUE   BZU     44
CONECT      C3     3 S1   C4   S2
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5   N16  H10
CONECT      C11    4 C12  N8  H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      C14    4 C15  O13 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HN11 HN12
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      N16    3 C10  C17  HN6
CONECT      O13    2 C12  C14
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HN11    1 N21
CONECT     HN12    1 N21
CONECT      H4     1 C4
CONECT      HN6    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    BZU             44
HETNAM     BZU (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-th
HETNAM   2 BZU ieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
FORMUL      BZU    C12 H21 N3 O5 S3

RESIDUE    C      35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    C               35
HETNAM     C   CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C      C9 H14 N3 O8 P1

RESIDUE   C01     61
CONECT      C1     3 C2   C6   C26
CONECT      C2     3 C1   C3   O36
CONECT      C3     3 C2   C4   C16
CONECT      C4     3 C3   C5   O8
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      O8     2 C4   N9
CONECT      N9     3 O8   C10  C11
CONECT      C10    3 C5   N9   O15
CONECT      C11    4 N9  H111 H112 H113
CONECT      O15    1 C10
CONECT      C16    4 C3   C17 H161 H162
CONECT      C17    4 C16  C20 H171 H172
CONECT      C20    4 C17 H201 H202 H203
CONECT      C26    4 C1   C27 H261 H262
CONECT      C27    4 C26  C30 H271 H272
CONECT      C30    4 C27 H301 H302 H303
CONECT      O36    2 C2   C37
CONECT      C37    4 O36  C38  C39  H37
CONECT      C38    3 C37  C40  C44
CONECT      C39    3 C37  O60  O61
CONECT      C40    3 C38  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  C49
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C38  C43  H44
CONECT      C49    4 C42  C50  C54  H49
CONECT      C50    4 C49 H501 H502 H503
CONECT      C54    4 C49 H541 H542 H543
CONECT      O60    1 C39
CONECT      O61    1 C39
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H49    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
END   
HET    C01             61
HETSYN     C01 ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST
HETNAM     C01 (2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2
HETNAM   2 C01 ,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE
FORMUL      C01    C25 H30 N1 O5 1-

RESIDUE   C02     51
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2  HN31 HN32
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 C7   C11 H101 H102
CONECT      C11    3 C10  N12  N15
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  C20
CONECT      C14    3 C13  N15  C17
CONECT      N15    3 C11  C14  C16
CONECT      C16    4 N15 H161 H162 H163
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N21
CONECT      C20    3 C13  C19  H20
CONECT      N21    3 C19  S22 H21N
CONECT      S22    4 N21  C23  O29  O30
CONECT      C23    3 S22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      O29    1 S22
CONECT      O30    1 S22
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H21N    1 N21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    C02             51
HETNAM     C02 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-Y
HETNAM   2 C02 LMETHYL)-BENZAMIDINE
FORMUL      C02    C22 H21 N5 O2 S1

RESIDUE   C0M     62
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     3 C1   C3   C7
CONECT      O26    1 C25
CONECT      C25    3 O26  C27  N5
CONECT      C27    4 C25  C28 H271 H272
CONECT      C28    4 C27  N29 H281 H282
CONECT      N29    3 C28  C34  C30
CONECT      C34    4 N29  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 N29  C31 H301 H302
CONECT      N5     3 C25  C6   C4
CONECT      C6     4 C1   N5   H61  H62
CONECT      C4     4 N5   C3   H41  H42
CONECT      C3     3 C2   C4   S9
CONECT      S9     2 C3   C8
CONECT      C8     3 S9   C7   N12
CONECT      C7     3 C2   C8   C10
CONECT      C10    2 C7   N11
CONECT      N11    1 C10
CONECT      N12    3 C8   C13 HN12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C17  H24
CONECT      C17    3 C18  C16  C24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN12    1 N12
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    C0M             62
HETNAM     C0M N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRA
HETNAM   2 C0M HYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE
FORMUL      C0M    C27 H28 N4 O2 S1

RESIDUE   C0R     55
CONECT      C1     4 C2   C10 H11A  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  O2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  C21  O3
CONECT      C21    4 C20  O4  H211 H212
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      O3     1 C20
CONECT      O4     2 C21  HO4
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    C0R             55
HETSYN     C0R (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE
HETNAM     C0R CORTICOSTERONE
FORMUL      C0R    C21 H30 O4

RESIDUE   C10     75
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18  O20 H191 H192
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    4 C21  O23 H221 H222
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 C27  O29 H281 H282
CONECT      O29    2 C28  H29
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 O29
END   
HET    C10             75
HETNAM     C10 HEXAETHYLENE GLYCOL MONODECYL ETHER
FORMUL      C10    C22 H46 O7

RESIDUE   C11     51
CONECT      C1     4 C2   P    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      P      4 C1   O1P  O2P  HP
CONECT      O1P    1 P
CONECT      O2P    2 P    CY1
CONECT      CY1    4 O2P  CY2 HY11 HY12
CONECT      CY2    4 CY1  CY3 HY21 HY22
CONECT      CY3    4 CY2  CY4 HY31 HY32
CONECT      CY4    4 CY3 HY41 HY42 HY43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HP     1 P
CONECT     HY11    1 CY1
CONECT     HY12    1 CY1
CONECT     HY21    1 CY2
CONECT     HY22    1 CY2
CONECT     HY31    1 CY3
CONECT     HY32    1 CY3
CONECT     HY41    1 CY4
CONECT     HY42    1 CY4
CONECT     HY43    1 CY4
END   
HET    C11             51
HETNAM     C11 UNDECYL-PHOSPHINIC ACID BUTYL ESTER
FORMUL      C11    C15 H33 O2 P1

RESIDUE   C12     40
CONECT      C1     3 N2   N3   CA1
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1  HG1
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CG1  OG1  CA1  HB1
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   H3
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HG1    1 OG1
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HB1    1 CB1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H3     1 C3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
END   
HET    C12             40
HETSYN     C12 PEPTIDE DERIVED CHROMOPHORE
HETNAM     C12 2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-OX
HETNAM   2 C12 OETHYL)-1H-IMIDAZOL-5-OLATE
FORMUL      C12    C15 H18 N3 O4 1-

RESIDUE   C14     44
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    C14             44
HETNAM     C14 TETRADECANE
FORMUL      C14    C14 H30

RESIDUE   C15     60
CONECT      C1     4 C2   S1  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   N1  H3C1 H3C2
CONECT      C5     4 C6  H5C1 H5C2 H5C3
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      N1     4 C3   C1N  C2N  C16
CONECT      C1N    4 N1  HCN1 HCN2 HCN3
CONECT      C2N    4 N1  HCN4 HCN5 HCN6
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N1   C15 H161 H162
CONECT      S1     4 C1   O1S  O2S  O3S
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O3S    2 S1   H3S
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     HCN1    1 C1N
CONECT     HCN2    1 C1N
CONECT     HCN3    1 C1N
CONECT     HCN4    1 C2N
CONECT     HCN5    1 C2N
CONECT     HCN6    1 C2N
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3S    1 O3S
END   
HET    C15             60
HETNAM     C15 N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE
FORMUL      C15    C17 H38 N1 O3 S1 1+

RESIDUE   C1A     46
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     3 C1   C5   C8
CONECT      C5     4 C4   S1   H51  H52
CONECT      S1     2 C5   C6
CONECT      C6     3 S1   N1   N2
CONECT      N1     2 C6   HN1
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   N3   N4
CONECT      N3     2 C7   HN3
CONECT      N4     3 C7  HN41 HN42
CONECT      C8     3 C4   C9   C10
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C2   C10  C12
CONECT      C12    4 C11  S2  H121 H122
CONECT      S2     2 C12  C13
CONECT      C13    3 S2   N5   N6
CONECT      N5     2 C13  HN5
CONECT      N6     3 C13  C14  HN6
CONECT      C14    3 N6   N7   N8
CONECT      N7     2 C14  HN7
CONECT      N8     3 C14 HN81 HN82
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    C1A             46
HETSYN     C1A 4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]S
HETSYN   2 C1A ULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-AMINO(IMINO)M
HETSYN   3 C1A ETHYL]IMIDOTHIOCARBAMATE
HETNAM     C1A 1,4-BIS-{[N-(1-IMINO-1GUANIDINO-METHYL)]SULFANYLMETHYL}
HETNAM   2 C1A -3,6-DIMETHYL-BENZENE
FORMUL      C1A    C14 H22 N8 S2

RESIDUE   C1B     63
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     2 C7   HN1
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31'
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    2 CWX H34'
CONECT      C6X    4 CVX  C7X H421 H422
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    2 C7X H44'
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  H6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  O2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C51  C6B
CONECT      C51    4 C5B  N52 H511 H512
CONECT      N52    3 C51  C53  H52
CONECT      C53    3 N52  O54  N55
CONECT      O54    1 C53
CONECT      N55    3 C53 H551 H552
CONECT      C6B    3 C1B  C5B  H6B
CONECT      O2B    2 C2B  H2B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT     H31'    1 CVX
xxCONECT     H34'    1 OYX
CONECT     H421    1 C6X
CONECT     H422    1 C6X
xxCONECT     H44'    1 O8X
CONECT      H4'    1 C4'
CONECT      H6'    1 O6'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 N52
CONECT     H551    1 N55
CONECT     H552    1 N55
CONECT      H6B    1 C6B
CONECT      H2B    1 O2B
END   
HET    C1B             63
HETNAM     C1B (2R)-2-[5-(5-CARBAMIMIDOYL-1H-BENZOIMIDAZOL-2-YL)-6,2'-
HETNAM   2 C1B DIHYDROXY-5'-UREIDOMETHYL-BIPHENYL-3-YL]-SUCCINIC ACID
FORMUL      C1B    C26 H24 N6 O7

RESIDUE   C1D     61
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C3   C12  F13  F14
CONECT      C12    4 C11  N15 H121 H122
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      N15    3 C12  C18  H15
CONECT      C18    3 N15  C19  N23
CONECT      C19    4 C18  N20  O42 H119
CONECT      N20    3 C19  C21  C24
CONECT      C21    3 N20  C22 CL43
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      C24    4 N20  C25 H241 H242
CONECT      C25    4 C24  N28 H251 H252
CONECT      N28    3 C25  C29  H28
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C33  C37 H330
CONECT      C33    4 C30  C34  H33 H331
CONECT      C34    4 C33  C35  H34 H341
CONECT      C2     4 C37 H2C1 H2C2 H2C3
CONECT      C35    4 C34  N6   N29 H335
CONECT      C37    4 C30  C2   N29 H337
CONECT      O42    2 C19  H42
CONECT      N6     3 C35 H6N1 H6N2
CONECT     CL43    1 C21
CONECT      N29    3 C35  C37  HN1
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 N15
CONECT     H119    1 C19
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H330    1 C30
CONECT      H33    1 C33
CONECT     H331    1 C33
CONECT      H34    1 C34
CONECT     H341    1 C34
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H335    1 C35
CONECT     H337    1 C37
CONECT      H42    1 O42
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      HN1    1 N29
END   
HET    C1D             61
HETNAM     C1D 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL
HETNAM   2 C1D )-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-
HETNAM   3 C1D 1,4-DIHYDROPYRAZIN-2-OL
FORMUL      C1D    C20 H30 Cl1 F2 N7 O1

RESIDUE   C1F     33
CONECT      C1     3 C2   C6   C40
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   O
CONECT      C4     4 C3   C9  H4C1 H4C2
CONECT      C6     4 C1  H6C1 H6C2 H6C3
CONECT      O      2 C3   C40
CONECT      C7     4 C12 H7C1 H7C2 H7C3
CONECT      C9     4 C4   C70 H9C1 H9C2
CONECT      C11    4 C40  C12 H111 H112
CONECT      C40    3 C1   O    C11
CONECT      C12    4 C7   C11 H121 H122
CONECT      C70    3 C9   O3   O4
CONECT      O1     1 C13
CONECT      C13    3 C2   O1   O2
CONECT      O2     2 C13  H2
CONECT      O3     1 C70
CONECT      O4     2 C70  H4
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H2     1 O2
CONECT      H4     1 O4
END   
HET    C1F             33
HETNAM     C1F 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC
FORMUL      C1F    C12 H16 O5

RESIDUE   C1M     19
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H13
CONECT      C4     3 C3   C5   H14
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C5   C7   H15
CONECT      C7     3 C2   C6   H16
CONECT      N8     3 C5   C9   N12
CONECT      C9     3 N8   N10  H17
CONECT      N10    2 C9   N11
CONECT      N11    3 N10  N12  H11
CONECT      N12    3 N8   N11  H12
CONECT      H13    1 C3
CONECT      H14    1 C4
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C9
CONECT      H11    1 N11
CONECT      H12    1 N12
END   
HET    C1M             19
HETSYN     C1M INHIBITOR OF THROMBIN
HETNAM     C1M 1-(4-CHLOROPHENYL)-2,3-DIHYDRO-1H-TETRAZOLE
FORMUL      C1M    C7 H7 Cl1 N4

RESIDUE   C1N     80
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C16  C17  H12
CONECT      C13    4 C14  C15  C17  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C12  O18  N19
CONECT      C17    4 C12  C13 H171 H172
CONECT      O18    1 C16
CONECT      N19    3 C16  C20  H19
CONECT      C20    4 N19  C21  C25  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      C25    3 C20  N26  O29
CONECT      N26    3 C25  C27  H26
CONECT      C27    4 N26  C28  C30  H27
CONECT      C28    4 C27  C33 H281 H282
CONECT      O29    1 C25
CONECT      C30    3 C27  O31  C32
CONECT      O31    1 C30
CONECT      C32    4 C30  F1  H321 H322
CONECT      C33    3 C28  C35  C39
CONECT      C35    3 C33  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  O40
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C33  C38  H39
CONECT      O40    2 C37  H40
CONECT      F1     1 C32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 O40
END   
HET    C1N             80
HETSYN     C1N CBZ-LEU-LEU-TYR-CH2F
HETNAM     C1N N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDRO
HETNAM   2 C1N XYBENZYL)-2-OXOPROPYL]LEUCINAMIDE
FORMUL      C1N    C30 H40 F1 N3 O6

RESIDUE   C1O      2
CONECT      CU4    1 O3
CONECT      O3     1 CU4
END   
HET    C1O              2
HETNAM     C1O CU-O LINKAGE
FORMUL      C1O    Cu1 O1

RESIDUE   C1P     74
CONECT      N1     3 C15  C2   HN1
CONECT      C15    3 N1   O16  N9
CONECT      O16    1 C15
CONECT      N9     3 C15  C14  C10
CONECT      C14    4 N9   C13 H141 H142
CONECT      C13    4 C14  O12 H131 H132
CONECT      O12    2 C13  C11
CONECT      C11    4 O12  C10 H111 H112
CONECT      C10    4 N9   C11 H101 H102
CONECT      C2     4 N1   C3   C5   H2
CONECT      C3     3 C2   O4   N28
CONECT      O4     1 C3
CONECT      N28    3 C3   C19  H28
CONECT      C19    4 N28  C18  C20  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  S33  H17
CONECT      S33    4 C17  O34  O35  C32
CONECT      O34    1 S33
CONECT      O35    1 S33
CONECT      C32    3 S33  C36  C31
CONECT      C36    3 C32  C37  H36
CONECT      C37    3 C36  C29  H37
CONECT      C29    3 C37  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C32  C30  H31
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C5     4 C2   C6   H51  H52
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      HN1    1 N1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H2     1 C2
CONECT      H28    1 N28
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    C1P             74
HETSYN     C1P MORPHOLINE-4-CARBOXYLIC ACID (1-(3-BENZENESULFONYL-1-PH
HETSYN   2 C1P ENETHYLALLYLCARBAMOYL)-3-METHYLBUTYL)-AMIDE
HETNAM     C1P N~2~-(MORPHOLIN-4-YLCARBONYL)-N~1~-[(1S,2E)-1-(2-PHENYL
HETNAM   2 C1P ETHYL)-3-(PHENYLSULFONYL)PROP-2-ENYL]-D-LEUCINAMIDE
FORMUL      C1P    C28 H37 N3 O5 S1

RESIDUE   C1R     28
CONECT      C1     4 C2   N6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C1   C5   HN6
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      O12    1 C10
CONECT      C10    3 C9   O12  H10
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
END   
HET    C1R             28
HETSYN     C1R 4-PIPERIDIN-4-YLBUTANAL
HETNAM     C1R 4-PIPERIDINEBUTYRATE
FORMUL      C1R    C9 H17 N1 O1

RESIDUE   C1X     51
CONECT      O4     1 C11
CONECT      C11    3 O4   O3   C10
CONECT      O3     2 C11  H3
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7   C3   H8
CONECT      C7     4 C8   S6  H7C1 H7C2
CONECT      C5     4 C4   S6  H5C1 H5C2
CONECT      C3     4 C8   C2   C4   HA
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H2
CONECT      C4     3 C5   C3   NZ
CONECT      NZ     2 C4   CE
CONECT      CE     4 NZ   CD  HEC1 HEC2
CONECT      CD     4 CE   CG  HDC1 HDC2
CONECT      CG     4 CD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HB
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      S6     2 C7   C5
CONECT      OXT    2 C    HXT
CONECT      H3     1 O3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HA     1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H2     1 O2
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HB     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    C1X             51
HETSYN     C1X 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-DIHYDRO-
HETSYN   2 C1X THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID
HETNAM     C1X (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)D
HETNAM   2 C1X IHYDRO-2H-THIOPYRAN-3(4H)-YLIDENE]-L-LYSINE
FORMUL      C1X    C16 H26 N2 O6 S1

RESIDUE   C20     92
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   C9   H5
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     3 C5   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  HN1
CONECT      C12    4 N11  C13  C20  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C12  O21  C22  H20
CONECT      O21    2 C20  HO1
CONECT      C22    4 C20  N23 H221 H222
CONECT      N23    3 C22  C24  N31
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C26  C30  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29 H301 H302
CONECT      N31    3 N23  C32  HN3
CONECT      C32    3 N31  O33  C34
CONECT      O33    1 C32
CONECT      C34    4 C32  N35  C36  H34
CONECT      N35    3 C34  C39  HN5
CONECT      C36    4 C34  C37  C38  H36
CONECT      C37    4 C36 H371 H372 H373
CONECT      C38    4 C36 H381 H382 H383
CONECT      C39    3 N35  O40  C41
CONECT      O40    1 C39
CONECT      C41    4 C39 H411 H412 H413
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN1    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HO1    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN3    1 N31
CONECT      H34    1 C34
CONECT      HN5    1 N35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    C20             92
HETSYN     C20 CGP 53820
HETNAM     C20 ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH
HETNAM   2 C20 -ACETYL
FORMUL      C20    C31 H51 N5 O5

RESIDUE   C21     12
CONECT      O8     1 C6
CONECT      C6     3 O8   O7   C4
CONECT      O7     2 C6   HO7
CONECT      C4     3 C6   S5   C3
CONECT      S5     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 S5   C2   H1
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    C21             12
HETNAM     C21 THIOPHENE-2-CARBOXYLIC ACID
FORMUL      C21    C5 H4 O2 S1

RESIDUE   C24     66
CONECT      C2     3 N10  C3   C1
CONECT      N10    3 C2   C11 H10N
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    3 C11  N16  N13
CONECT      N16    2 C12  C15
CONECT      C15    3 N16  C18  C14
CONECT      C18    3 C15  C19  H18
CONECT      C19    3 C18  C40  C20
CONECT      C40    3 C19  O21  N22
CONECT      O21    1 C40
CONECT      N22    3 C40  C23  C29
CONECT      C23    3 N22  C24  N28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  N28  H27
CONECT      N28    2 C23  C27
CONECT      C29    4 N22  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31  C34
CONECT      C34    4 O33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C14  H21
CONECT      C14    3 C15  C21  N13
CONECT      N13    3 C12  C14  C17
CONECT      C17    4 N13 H171 H172 H173
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C7   C6
CONECT      C7     3 C5   N9   N8
CONECT      N9     2 C7   HN9
CONECT      N8     3 C7  HN81 HN82
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT     H10N    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN9    1 N9
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    C24             66
HETNAM     C24 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3
HETNAM   2 C24 H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIO
HETNAM   3 C24 NIC ACID ETHYL ESTER
FORMUL      C24    C27 H29 N7 O3

RESIDUE   C25     35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    C25             35
HETNAM     C25 CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C25    C9 H14 N3 O8 P1

RESIDUE   C26     31
CONECT      O4     1 S1
CONECT      S1     4 O4   O2   O3   O1
CONECT      O2     1 S1
CONECT      O3     2 S1   H3
CONECT      O1     2 S1   C1
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      C2     4 C1   C7   C3   H2
CONECT      C7     4 C2   C8  H7C1 H7C2
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      H3     1 O3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
END   
HET    C26             31
HETNAM     C26 (2R)-2-ETHYL-1-HEXANESULFONIC ACID
FORMUL      C26    C8 H18 O4 S1

RESIDUE   C28     58
CONECT      C2     3 C1   C3   F7
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H3
CONECT      C8     4 C5   N9   C10  H8
CONECT      F7     1 C2
CONECT      N9     3 C8   C11  HN9
CONECT      C10    4 C8   F22  F23  F24
CONECT      C11    4 N9   C12  C13  H11
CONECT      C12    3 C11  N16  O17
CONECT      C13    4 C11  S14 H131 H132
CONECT      S14    4 C13  N15  O21  O25
CONECT      N15    3 S14  C26  C30
CONECT      N16    3 C12  C18 HN16
CONECT      O17    1 C12
CONECT      C18    4 N16  C19  C20  C31
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C18  C19 H201 H202
CONECT      O21    1 S14
CONECT      F22    1 C10
CONECT      F23    1 C10
CONECT      F24    1 C10
CONECT      O25    1 S14
CONECT      C26    4 N15  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 N15  C29 H301 H302
CONECT      N32    3 C31 H321 H322
CONECT      C31    4 C18  N32 H311 H312
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN16    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    C28             58
HETNAM     C28 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONY
HETNAM   2 C28 L)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-
HETNAM   3 C28 L-ALANINAMIDE
FORMUL      C28    C19 H26 F4 N4 O4 S1

RESIDUE   C2A     17
CONECT      N      3 C    HN1  HN2
CONECT      C      4 N    C1   HC1  HC2
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL8
CONECT      C6     3 C1   C5   H6
CONECT      CL8    1 C5
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    C2A             17
HETSYN     C2A INHIBITOR OF THROMBIN
HETNAM     C2A 1-(3-CHLOROPHENYL)METHANAMINE
FORMUL      C2A    C7 H8 Cl1 N1

RESIDUE   C2B     17
CONECT      N1     3 CB  HN11 HN12
CONECT      CB     4 N1   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  CL
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CL     1 CZ
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    C2B             17
HETNAM     C2B 1-(4-CHLOROPHENYL)METHANAMINE
FORMUL      C2B    C7 H8 Cl1 N1

RESIDUE   C2C      3
CONECT      CU2    1 CL
CONECT      CL     2 CU2  CU3
CONECT      CU3    1 CL
END   
HET    C2C              3
HETNAM     C2C CU-CL-CU LINKAGE
FORMUL      C2C    Cl1 Cu2

RESIDUE   C2D     62
CONECT      O1     2 C20  H1
CONECT      CL2    1 C6
CONECT      CL3    1 C17
CONECT      C4     3 C5   C6   H4
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 CL2  C4   C8
CONECT      C7     3 C5   C9   S10
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C7   C8   C12
CONECT      S10    2 C7   C11
CONECT      C11    3 S10  C12  H11
CONECT      C12    3 C9   C11  C13
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  H14
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  N18 H161 H162
CONECT      C17    4 CL3  N18  C19 H117
CONECT      N18    3 C16  C17  C20
CONECT      C19    4 C17  N21  H19 H191
CONECT      C20    4 O1   N18  C22 H220
CONECT      N21    2 C19  C22
CONECT      C22    3 C20  N21  N23
CONECT      N23    3 C22  C24  H23
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C27 H251 H252
CONECT      C26    4 C27  C28  H26 H261
CONECT      C27    4 C25  C26  N29 H227
CONECT      C28    4 C26  C30  H28 H281
CONECT      N29    3 C27  C31  HN1
CONECT      C30    4 C28  C31  H30 H301
CONECT      C31    4 N29  C30  H31 H311
CONECT      H1     1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H117    1 C17
CONECT      H19    1 C19
CONECT     H191    1 C19
CONECT     H220    1 C20
CONECT      H23    1 N23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H261    1 C26
CONECT     H227    1 C27
CONECT      H28    1 C28
CONECT     H281    1 C28
CONECT      H30    1 C30
CONECT     H301    1 C30
CONECT      H31    1 C31
CONECT     H311    1 C31
CONECT      HN1    1 N29
END   
HET    C2D             62
HETNAM     C2D 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMIN
HETNAM   2 C2D O}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRA
HETNAM   3 C2D ZIN-2-OL
FORMUL      C2D    C22 H31 Cl2 N5 O1 S1

RESIDUE   C2F     58
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   C11
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C15  HN1
CONECT      C11    4 N5  H111 H112 H113
CONECT      C12    3 C13  C17  C
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N10  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C      3 C12  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    C2F             58
HETNAM     C2F 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID
FORMUL      C2F    C20 H25 N7 O6

RESIDUE   C2G     51
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 N1   C5   HC6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  HC1
CONECT      C2'    4 C1'  O2'  C3'  HC2
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  C4'  O3'  HC3
CONECT      C4'    4 C3'  O4'  C5'  HC4
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  HO3
CONECT      C5'    4 C4'  O5' HC51 HC52
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   C3G
CONECT      O1G    2 C1G  H1G
CONECT      C1G    4 O1G  C2G H1G1 H1G2
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C2G  HOG
CONECT      C3G    4 O3B  C2G H3G1 H3G2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HC1    1 C1'
CONECT      HC2    1 C2'
CONECT      HO2    1 O2'
CONECT      HC3    1 C3'
CONECT      HC4    1 C4'
CONECT      HO3    1 O3'
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
CONECT      H1G    1 O1G
CONECT     H1G1    1 C1G
CONECT     H1G2    1 C1G
CONECT      H2G    1 C2G
CONECT      HOG    1 O2G
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
END   
HET    C2G             51
HETSYN     C2G CYTIDINE 5'-DIPHOSPHOGLYCEROL
HETNAM     C2G [CYTIDINE-5'-PHOSPHATE] GLYCERYLPHOSPHORIC ACID ESTER
FORMUL      C2G    C12 H21 N3 O13 P2

RESIDUE   C2L     48
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  CA'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O3'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      C7     4 C5   H71  H72  H73
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    C2L             48
HETNAM     C2L 5-METHYL-3'-O-METHOXYETHYL CYTIDINE 5'-MONOPHOSPHATE
FORMUL      C2L    C13 H22 N3 O9 P1

RESIDUE   C2M     27
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   N2   N3
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   N4
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 N1   C4   C12
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   CL2
CONECT      C9     3 C8   C10  CL1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      N3     3 C2  HN31 HN32
CONECT      N4     3 C3  HN41 HN42
CONECT      C12    4 C5  H121 H122 H123
CONECT      CL1    1 C9
CONECT      CL2    1 C8
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    C2M             27
HETSYN     C2M METOPRINE, METHODICHLOROPHEN
HETNAM     C2M 5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE
FORMUL      C2M    C11 H10 Cl2 N4

RESIDUE   C2N     13
CONECT      CL     1 CB
CONECT      CB     4 CL   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O1   O
CONECT      O1     1 C
CONECT      O      1 C
CONECT      N      4 CA   HN1  HN2  HN3
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    C2N             13
HETSYN     C2N 3-CHLOROALANINATE
HETNAM     C2N B-CHLORO-D-ALANINE
FORMUL      C2N    C3 H6 Cl1 N1 O2

RESIDUE   C2O      3
CONECT      CU2    1 O1
CONECT      CU3    1 O1
CONECT      O1     2 CU2  CU3
END   
HET    C2O              3
HETNAM     C2O CU-O-CU LINKAGE
FORMUL      C2O    Cu2 O1

RESIDUE   C2P     35
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  P
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      P      4 O2'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    C2P             35
HETNAM     C2P CYTIDINE-2'-MONOPHOSPHATE
FORMUL      C2P    C9 H14 N3 O8 P1

RESIDUE   C2R     36
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   H3A
CONECT      O5'    2 PA   C5'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      O2'    2 C2'  H3
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C5   C2
CONECT      C5     3 N1   C4   N5
CONECT      C4     3 C5   N3   C6
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      N5     3 C5  HN51 HN52
CONECT      C6     3 C4   O7   O8
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
xxCONECT      H2A    1 O2A
xxCONECT      H3A    1 O3A
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HO7    1 O7
END   
HET    C2R             36
HETSYN     C2R CAIR, 4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE
HETNAM     C2R 5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDA
HETNAM   2 C2R ZOLE-4-CARBOXYLIC ACID
FORMUL      C2R    C9 H14 N3 O9 P1

RESIDUE   C2S     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  S1P  S2P  O5'
CONECT      S1P    1 P
CONECT      S2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
CONECT     HOP2    1 S2P
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H2'2    1 C2'
END   
HET    C2S             34
HETNAM     C2S CYTIDINE-5'-DITHIOPHOSPHORATE
FORMUL      C2S    C9 H14 N3 O5 P1 S2

RESIDUE   C31     46
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  CC  HB'1 HB'2
CONECT      CC     4 CB'  ND' HCC1 HCC2
CONECT      ND'    3 CC  HD'1 HD'2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HD'1    1 ND'
CONECT     HD'2    1 ND'
END   
HET    C31             46
HETNAM     C31 2'-O-3-AMINOPROPYL CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C31    C12 H21 N4 O8 P1

RESIDUE   C32     34
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      BR     1 C5
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H6     1 C6
END   
HET    C32             34
HETNAM     C32 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C32    C9 H13 Br1 N3 O7 P1

RESIDUE   C33     83
CONECT      C5     3 C10  C4   C6
CONECT      C10    3 C5   C1   C19
CONECT      C1     4 C10  C2   O1   H1
CONECT      C2     4 C1   C3   C28  H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C5   C3   H41  H42
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C14  C9
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C14  C12  C17  C18
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C8   C11  H91  H92
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C19    3 C10 H191 H192
CONECT      O3     2 C3   HO3
CONECT      O1     2 C1   HO1
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C18    4 C13 H181 H182 H183
CONECT      C21    4 C20 H211 H212 H213
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  O25  C27  C26
CONECT      O25    2 C25  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      C28    4 C2   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO3    1 O3
CONECT      HO1    1 O1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    C33             83
HETSYN     C33 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROP
HETSYN   2 C33 YL-,(1A,2A,3B,5Z,7E)
HETNAM     C33 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3
FORMUL      C33    C30 H50 O3

RESIDUE   C34     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   C7   H4
CONECT      C7     4 N4  H7C1 H7C2 H7C3
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H4     1 N4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    C34             37
HETNAM     C34 N4-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C34    C10 H16 N3 O7 P1

RESIDUE   C35    106
CONECT      C37    3 C36  C32  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  CL   C34
CONECT      CL     1 C35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C37  C33  N10
CONECT      N10    3 C32  N9   C30
CONECT      N9     2 N10  C29
CONECT      C30    3 N10  C31  N11
CONECT      C31    4 C30 H311 H312 H313
CONECT      N11    2 C30  C29
CONECT      C29    3 N9   N11  C28
CONECT      C28    3 C29  O5   N8
CONECT      O5     1 C28
CONECT      N8     3 C28  C23  H8
CONECT      C23    4 N8   C24  C22  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N5  H261 H262
CONECT      N5     2 C26  C27
CONECT      C27    3 N5   N6   N7
CONECT      N6     3 C27 H6N1 H6N2
CONECT      N7     3 C27 H7N1 H7N2
CONECT      C22    3 C23  O4   N4
CONECT      O4     1 C22
CONECT      N4     3 C22  C17  H4
CONECT      C17    4 N4   C18  C16  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      C16    3 C17  O3   N3
CONECT      O3     1 C16
CONECT      N3     3 C16  C11  H3
CONECT      C11    4 N3   C12  C10  H11
CONECT      C12    4 C11  C15  C13  H12
CONECT      C15    4 C12 H151 H152 H153
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C10    3 C11  O2   N2
CONECT      O2     1 C10
CONECT      N2     3 C10  C8   H2
CONECT      C8     4 N2   C9   C7   HA
CONECT      C9     3 C8   O1   N1
CONECT      O1     1 C9
CONECT      N1     3 C9  H1N1 H1N2
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C6     3 C7   C5   C3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C1   HC
CONECT      C1     3 C4   F1   C2
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   HD
CONECT      C3     3 C6   C2   HB
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H8     1 N8
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT     H7N1    1 N7
CONECT     H7N2    1 N7
CONECT      H4     1 N4
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H3     1 N3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H2     1 N2
CONECT      HA     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H5     1 C5
CONECT      HB     1 C3
CONECT      HC     1 C4
CONECT      HD     1 C2
END   
HET    C35            106
HETNAM     C35 N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-Y
HETNAM   2 C35 L]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUC
HETNAM   3 C35 YL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE
FORMUL      C35    C37 H51 Cl1 F1 N11 O5

RESIDUE   C36     40
CONECT      OXT    2 C    HXT
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     4 C4   C6   F    C
CONECT      C6     4 N1   C5   H6   HC2
CONECT      F      1 C5
CONECT      C      4 OXT  C5   HC1  HC3
CONECT      HXT    1 OXT
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H6     1 C6
CONECT      HC1    1 C
CONECT      HC2    1 C6
CONECT      HC3    1 C
END   
HET    C36             40
HETNAM     C36 5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C36    C10 H17 F1 N3 O8 P1

RESIDUE   C37     34
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   F
CONECT      C6     3 N1   C5   H6
CONECT      F      1 C5
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H6     1 C6
END   
HET    C37             34
HETNAM     C37 5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C37    C9 H13 F1 N3 O7 P1

RESIDUE   C38     34
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   I
CONECT      C6     3 N1   C5   H6
CONECT      I      1 C5
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H6     1 C6
END   
HET    C38             34
HETNAM     C38 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C38    C9 H13 I1 N3 O7 P1

RESIDUE   C39     82
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   O6  H5C1 H5C2
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  C18  C21  H17
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    4 C17  C22 H211 H212
CONECT      C22    4 C21  N23  C24  H22
CONECT      N23    3 C22 H231 H232
CONECT      C24    4 C22  O25  C26  H24
CONECT      O25    2 C24  H25
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    3 C27  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    C39             82
HETNAM     C39 N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-MET
HETNAM   2 C39 HYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)B
HETNAM   3 C39 ENZAMIDE
FORMUL      C39    C27 H47 N3 O5

RESIDUE   C3A     76
CONECT      C2     3 C1   C3   H2
CONECT      C5     3 O4   O6   N7
CONECT      C1     3 C2  H11A  H12
CONECT      C3     4 C2   O4  H31A H32A
CONECT      O4     2 C5   C3
CONECT      O6     1 C5
CONECT      C8     4 C9   N7   C16  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      N7     3 C5   C8   HN7
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  C15  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  H14
CONECT      C15    4 C11  N14 H151 H152
CONECT      C16    3 C8   O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  N19  N41
CONECT      N19    2 C18  O20
CONECT      O20    2 N19  C21
CONECT      C21    3 O20  C22  N41
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    3 C26  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33  C40  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  C40
CONECT      C40    4 C32  C39 H401 H402
CONECT      N41    2 C18  C21
CONECT      H2     1 C2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
END   
HET    C3A             76
HETNAM     C3A ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)C
HETNAM   2 C3A ARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROL
HETNAM   3 C3A IDIN-3-YLPROPYL}CARBAMATE
FORMUL      C3A    C31 H35 N5 O5

RESIDUE   C3D     62
CONECT      C1     4 C2   C10  C17  H1
CONECT      C2     4 C1   C3   C11  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C1   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  O23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C24    4 C25  O23 H241 H242
CONECT      C25    4 C24  N26 H251 H252
CONECT      C27    4 C28  N26 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      O7     2 C7   HO7
CONECT      O23    2 C20  C24
CONECT      N26    3 C25  C27  C30
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 N26  C29 H301 H302
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HO7    1 O7
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    C3D             62
HETNAM     C3D (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-
HETNAM   2 C3D 5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL
FORMUL      C3D    C28 H31 N1 O2

RESIDUE   C3M     48
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     4 N1   C3   C10  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 C2   O11  C12  H10
CONECT      O11    2 C10  H11
CONECT      C12    4 C10  N13 H121 H122
CONECT      N13    3 C12  S14  H13
CONECT      S14    4 N13  O15  O16  C17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      C17    3 S14  C18  C26
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C26
CONECT      C26    3 C17  C25  H26
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
END   
HET    C3M             48
HETSYN     C3M INHIBITOR OF THROMBIN
HETNAM     C3M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-
HETNAM   2 C3M 2-SULFONAMIDE
FORMUL      C3M    C20 H22 N2 O3 S1

RESIDUE   C3O     84
CONECT      C5     3 C4   C10  C6
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   O2   H3
CONECT      C2     4 C3   C1   O28  H2
CONECT      C1     4 C2   C10  O1   H1
CONECT      C10    3 C5   C1   C19
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C14  C9
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C14  C12  C17  C18
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C8   C11  H91  H92
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C19    3 C10 H191 H192
CONECT      O2     2 C3   HO2
CONECT      O1     2 C1   HO1
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C18    4 C13 H181 H182 H183
CONECT      C21    4 C20 H211 H212 H213
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  O25  C27  C26
CONECT      O25    2 C25  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      O28    2 C2   C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30 H311 H312 H313
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    C3O             84
HETSYN     C3O 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROP
HETSYN   2 C3O OXY-,(1A,2A,3B,5Z,7E)
HETNAM     C3O 2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3
FORMUL      C3O    C30 H50 O4

RESIDUE   C3P     35
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1' H2'1
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    C3P             35
HETNAM     C3P CYTIDINE-3'-MONOPHOSPHATE
FORMUL      C3P    C9 H14 N3 O8 P1

RESIDUE   C3S     78
CONECT      C65    4 C63 H651 H652 H653
CONECT      C63    4 C65  C69  C60  H63
CONECT      C69    4 C63 H691 H692 H693
CONECT      C60    4 C63  C57 H601 H602
CONECT      C57    4 C60  C54 H571 H572
CONECT      C54    4 C57  C48 H541 H542
CONECT      C48    4 C54  C50  C38  H48
CONECT      C50    4 C48 H501 H502 H503
CONECT      C38    4 C48  C35  C29  H38
CONECT      C35    4 C38  C32 H351 H352
CONECT      C29    4 C38  C26  C40  C30
CONECT      C26    4 C29  C23 H261 H262
CONECT      C40    4 C29 H401 H402 H403
CONECT      C30    4 C29  C32  C18  H30
CONECT      C32    4 C35  C30 H321 H322
CONECT      C18    4 C30  C15  C20  H18
CONECT      C15    4 C18  C13 H151 H152
CONECT      C20    4 C18  C23  C22  H20
CONECT      C23    4 C26  C20 H231 H232
CONECT      C22    4 C20  C44  C12  C1
CONECT      C44    4 C22 H441 H442 H443
CONECT      C12    3 C22  C9   C13
CONECT      C9     4 C12  C7   H91  H92
CONECT      C13    3 C15  C12  H13
CONECT      C1     4 C22  C4   H11  H12
CONECT      C4     4 C1   C7   H41  H42
CONECT      C7     4 C9   C4   O6   H7
CONECT      O6     2 C7   S1
CONECT      S1     4 O6   O3   O2   O4
CONECT      O3     2 S1   HO3
CONECT      O2     1 S1
CONECT      O4     1 S1
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H653    1 C65
CONECT      H63    1 C63
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H693    1 C69
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H38    1 C38
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H18    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H13    1 C13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      HO3    1 O3
END   
HET    C3S             78
HETSYN     C3S CHOLESTEROL-SULFATE
HETNAM     C3S CHOLEST-5-EN-3-YL HYDROGEN SULFATE
FORMUL      C3S    C27 H46 O4 S1

RESIDUE   C3X     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3'  O'   H2'
CONECT      C3'    4 C2'  O'  H3'1 H3'2
CONECT      O'     2 C2'  C3'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    C3X             28
HETNAM     C3X 2,3-EPOXYPROPYL-BETA-D-XYLOSIDE
FORMUL      C3X    C8 H14 O6

RESIDUE   C3Y     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG  HBC1 HBC2
CONECT      SG     2 CB   C2
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      O2     2 C2   H5
CONECT      N1     3 O3   C2   H1
CONECT      O3     2 N1   H3
CONECT      C2     4 SG   C1   O2   N1
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H1     1 N1
CONECT      H3     1 O3
CONECT      H5     1 O2
END   
HET    C3Y             24
HETNAM     C3Y S-[(1S)-1-HYDROXY-1-(HYDROXYAMINO)ETHYL]-L-CYSTEINE
FORMUL      C3Y    C5 H12 N2 O4 S1

RESIDUE   C40     76
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   O6  H5C1 H5C2
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      C16    4 N15  C17 H161 H162
CONECT      N15    3 C13  C16  H15
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C16  C18  C19  H17
CONECT      C19    4 C17  C20 H191 H192
CONECT      N21    3 C20 H211 H212
CONECT      C20    4 C19  N21  C22  H20
CONECT      C22    4 C20  O23  C24  H22
CONECT      O23    2 C22  H23
CONECT      C24    4 C22  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    3 C25  O28  N29
CONECT      O28    1 C27
CONECT      C30    4 N29  C31 H301 H302
CONECT      N29    3 C27  C30  H29
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32 H331 H332 H333
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H29    1 N29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    C40             76
HETNAM     C40 N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-D
HETNAM   2 C40 IMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE
FORMUL      C40    C25 H43 N3 O5

RESIDUE   C41     92
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   O6  H5C1 H5C2
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  O13
CONECT      O13    2 C12  C14
CONECT      C14    4 O13 H141 H142 H143
CONECT      C15    4 C9   C16 H151 H152
CONECT      C16    4 C15  C17  C20  H16
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C16  C21 H201 H202
CONECT      C21    4 C20  N22  C23  H21
CONECT      N22    3 C21 H221 H222
CONECT      C23    4 C21  O24  C25  H23
CONECT      O24    2 C23  H24
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27  C30  H26
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      C30    3 C26  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  H32
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 C33  C35  C36  C37
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      C37    3 C34  O38  N39
CONECT      O38    1 C37
CONECT      N39    3 C37 H391 H392
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H21    1 C21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H32    1 N32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H391    1 N39
CONECT     H392    1 N39
END   
HET    C41             92
HETNAM     C41 ALISKIREN
FORMUL      C41    C30 H53 N3 O6

RESIDUE   C42     35
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N    H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      N      3 C3'  HN1  HN2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    C42             35
HETNAM     C42 3'-AMINO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C42    C9 H15 N4 O6 P1

RESIDUE   C43     45
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      OC'    2 CB'  CD'
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    C43             45
HETNAM     C43 2'-O-METHYOXYETHYL-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C43    C12 H20 N3 O9 P1

RESIDUE   C45     38
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   O    H4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      CM2    4 O   HM21 HM22 HM23
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  HA
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O      2 N4   CM2
CONECT      O3P    1 P
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HA     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    C45             38
HETNAM     C45 N4-METHOXY-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C45    C10 H16 N3 O8 P1

RESIDUE   C46     39
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   O4   H4
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 N1   C5   H6
CONECT      CM5    4 C5   C7  HM51 HM52
CONECT      O4     2 N4   C7
CONECT      C7     4 CM5  O4  H7C1 H7C2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
END   
HET    C46             39
HETNAM     C46 6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2]OXAZIN-7-0NE(CYTID
HETNAM   2 C46 INE)-5'-MONOPHOSPHATE
FORMUL      C46    C11 H16 N3 O8 P1

RESIDUE   C48     56
CONECT      O1     1 C9
CONECT      O2     1 C11
CONECT      O3     1 C12
CONECT      O4     1 C21
CONECT      N5     3 C12  C13  HN5
CONECT      N6     3 C21  C22  C23
CONECT      N7     3 C9   C24  HN7
CONECT      N8     2 C26  C30
CONECT      C9     3 O1   N7   C10
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 O2   C10  C12
CONECT      C12    3 O3   N5   C11
CONECT      C13    4 N5   C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 O4   N6   C13
CONECT      C22    4 N6  H221 H222 H223
CONECT      C23    4 N6  H231 H232 H233
CONECT      C24    4 N7   C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 N8   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 N8   C29  H30
CONECT      HN5    1 N5
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    C48             56
HETNAM     C48 N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYR
HETNAM   2 C48 IDIN-2-YL-ETHYL)-SUCCINAMIDE
FORMUL      C48    C22 H26 N4 O4

RESIDUE   C49     38
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   N4   C5
CONECT      N4     2 C4   HN1
CONECT      C5     4 C4   C6   CM5  F
CONECT      C6     3 N1   C5   SG
CONECT      CM5    4 C5  HM51 HM52 HM53
CONECT      F      1 C5
CONECT      SG     1 C6
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      HN1    1 N4
END   
HET    C49             38
HETNAM     C49 4-THIO,5-FLUORO,5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSP
HETNAM   2 C49 HATE
FORMUL      C49    C10 H15 F1 N3 O7 P1 S1

RESIDUE   C4A     71
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3  H21A H22A
CONECT      C4     4 C5   C3   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   C13  H6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C8     3 O9   N7   O10
CONECT      O9     1 C8
CONECT      N7     3 C6   C8   HN7
CONECT      O10    2 C8   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      O14    1 C13
CONECT      C15    3 N16  N38  C13
CONECT      N16    2 C15  O17
CONECT      O17    2 N16  C18
CONECT      C18    3 O17  C19  N38
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C23  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C33  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  C32  C37
CONECT      C32    3 C31  C33  C34
CONECT      C33    4 C29  C32 H331 H332
CONECT      C34    3 C32  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C31  C36  H37
CONECT      N38    2 C15  C18
CONECT      C13    3 C6   O14  C15
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN7    1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    C4A             71
HETNAM     C4A ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-Y
HETNAM   2 C4A LAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]P
HETNAM   3 C4A ENTYL}CARBAMATE
FORMUL      C4A    C28 H33 N5 O5

RESIDUE   C4H     54
CONECT      C1     3 C2   C3   C10
CONECT      C2     3 C1   C13  H2
CONECT      C3     3 C1   N4   C7
CONECT      N4     3 C3   C5   C6
CONECT      C5     4 N4   H51  H52  H53
CONECT      C6     4 N4   H61  H62  H63
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   C11
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C2   C12  H13
CONECT      S14    4 C11  N15  O26  O27
CONECT      N15    3 S14  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C24 H231 H232
CONECT      C24    4 C23  S25 H241 H242
CONECT      S25    2 C24  H25
CONECT      O26    1 S14
CONECT      O27    1 S14
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 N20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 S25
END   
HET    C4H             54
HETSYN     C4H N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHY
HETSYN   2 C4H L]-3-MERCAPTOPROPIONAMIDE
HETNAM     C4H N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUT
HETNAM   2 C4H YL]-3-SULFANYLPROPANAMIDE
FORMUL      C4H    C19 H27 N3 O3 S2

RESIDUE   C4M     55
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     3 C5   C8   S12
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C10    3 C3   C8   C11
CONECT      C11    4 C10 H111 H112 H113
CONECT      S12    4 C7   O13  O14  N15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      N15    3 S12  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17  H18
CONECT      C19    4 C17  N20  C21  H19
CONECT      N20    3 C19 H201 H202
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    C4M             55
HETSYN     C4M INHIBITOR OF THROMBIN
HETNAM     C4M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2
HETNAM   2 C4M ,3,6-TRIMETHYLBENZENESULFONAMIDE
FORMUL      C4M    C20 H28 N2 O4 S1

RESIDUE   C4P     61
CONECT      N43    3 C40  C44  H43
CONECT      C40    3 N43  O41  N1
CONECT      O41    1 C40
CONECT      N1     3 C40  C2   C6
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6  H51A H52A
CONECT      C6     4 N1   C5   H61  H62
CONECT      C44    4 N43  C45  C47  H44
CONECT      C45    3 C44  O46  N54
CONECT      O46    1 C45
CONECT      N54    3 C45  C55  H54
CONECT      C55    4 N54  C56  C58  H55
CONECT      C56    3 C55  O57  H56
CONECT      O57    1 C56
CONECT      C58    4 C55  S1  H581 H582
CONECT      S1     2 C58  C1
CONECT      C1     4 S1   C62  H11  H12
CONECT      C62    3 C1   C67  C63
CONECT      C67    3 C62  C66  H67
CONECT      C66    3 C67  C65  H66
CONECT      C65    3 C66  C64  H65
CONECT      C64    3 C65  C63  H64
CONECT      C63    3 C62  C64  H63
CONECT      C47    4 C44  C48 H471 H472
CONECT      C48    3 C47  C49  C50
CONECT      C49    3 C48  C51  H49
CONECT      C51    3 C49  C53  H51
CONECT      C53    3 C51  C52  H53
CONECT      C52    3 C53  C50  H52
CONECT      C50    3 C48  C52  H50
CONECT      H43    1 N43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H51A    1 C5
CONECT     H52A    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H44    1 C44
CONECT      H54    1 N54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H67    1 C67
CONECT      H66    1 C66
CONECT      H65    1 C65
CONECT      H64    1 C64
CONECT      H63    1 C63
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H52    1 C52
CONECT      H50    1 C50
END   
HET    C4P             61
HETSYN     C4P MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FOR
HETSYN   2 C4P MYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE
HETNAM     C4P N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN-
HETNAM   2 C4P 4-YLCARBONYL)-L-PHENYLALANINAMIDE
FORMUL      C4P    C24 H29 N3 O4 S1

RESIDUE   C4X     31
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O'   H3'
CONECT      C4'    4 C3'  O'  H4'1 H4'2
CONECT      O'     2 C3'  C4'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    C4X             31
HETNAM     C4X 3,4-EPOXYBUTYL-BETA-D-XYLOSIDE
FORMUL      C4X    C9 H16 O6

RESIDUE   C53     21
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N1   H5
CONECT      N1     2 C5   C1
CONECT      C1     3 C2   N1   C6
CONECT      C6     3 C1   C7  H6C1
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C8     3 C7   O1   N2
CONECT      O1     1 C8
CONECT      N2     3 C8   C9   H2N
CONECT      C9     3 S1   N2   N3
CONECT      N3     2 C9  H3N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H3N1    1 N3
CONECT      H2N    1 N2
END   
HET    C53             21
HETNAM     C53 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOL
HETNAM   2 C53 IDIN-4-ONE
FORMUL      C53    C9 H7 N3 O1 S1

RESIDUE   C5A     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      CB1    4 CA   CD  HB11 HB12
CONECT      CB2    4 CA   CG2 HB21 HB22
CONECT      CG2    4 CB2  CD  HG21 HG22
CONECT      CD     4 CB1  CG2  CE   HD
CONECT      CE     3 CD   OZ1  OZ2
CONECT      OZ1    1 CE
CONECT      OZ2    2 CE  HOZ2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HOXT    1 OXT
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HD     1 CD
CONECT     HOZ2    1 OZ2
END   
HET    C5A             23
HETSYN     C5A 1S,3S-ACPD
HETNAM     C5A (1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid
FORMUL      C5A    C7 H11 N1 O4

RESIDUE   C5B     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      CB1    4 CA   CD  HB11 HB12
CONECT      CB2    4 CA   CG2 HB21 HB22
CONECT      CG2    4 CB2  CD  HG21 HG22
CONECT      CD     4 CB1  CG2  CE   HD
CONECT      CE     3 CD   OZ1  OZ2
CONECT      OZ1    1 CE
CONECT      OZ2    2 CE  HOZ2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HOXT    1 OXT
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HD     1 CD
CONECT     HOZ2    1 OZ2
END   
HET    C5B             23
HETSYN     C5B 1S,3R-ACPD
HETNAM     C5B (1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID
FORMUL      C5B    C7 H11 N1 O4

RESIDUE   C5C     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   C5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C1   C4   H51  H52
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HXT    1 OXT
END   
HET    C5C             28
HETNAM     C5C S-CYCLOPENTYL THIOCYSTEINE
FORMUL      C5C    C8 H15 N1 O2 S2

RESIDUE   C5G     61
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO'2
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D  H3T
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1'
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O1'    2 PB   C1'
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HOD
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO'4
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6' HO'6
CONECT      O5'    2 C1'  C5'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO'2    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H3T    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HOD    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H4'    1 C4'
CONECT     HO'4    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO'6    1 O6'
END   
HET    C5G             61
HETNAM     C5G [CYTIDINE-5'-PHOSPHATE]-BETA-GLUCOSYL-PHOSPHORIC ACID E
HETNAM   2 C5G STER
FORMUL      C5G    C15 H25 N3 O16 P2

RESIDUE   C5M     68
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     3 C5   C8   S12
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C10    3 C3   C8   C11
CONECT      C11    4 C10 H111 H112 H113
CONECT      S12    4 C7   O13  O14  N15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      N15    3 S12  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17  H18
CONECT      C19    4 C17  C20  N27  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N27    3 C19  C28  H27
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    3 C28  C30  C35
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32 CL34  C35
CONECT     CL34    1 C33
CONECT      C35    3 C29  C33  H35
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H35    1 C35
END   
HET    C5M             68
HETNAM     C5M N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYL
HETNAM   2 C5M BUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE
FORMUL      C5M    C27 H33 Cl1 N2 O4 S1

RESIDUE   C5P     35
CONECT      O3P    2 P   HOP3
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1' H2'1
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    C5P             35
HETNAM     C5P CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C5P    C9 H14 N3 O8 P1

RESIDUE   C5X     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5'  O'   H4'
CONECT      C5'    4 C4'  O'  H5'1 H5'2
CONECT      O'     2 C4'  C5'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
END   
HET    C5X             34
HETNAM     C5X 4,5-EPOXYPENTYL-BETA-D-XYLOSIDE
FORMUL      C5X    C10 H18 O6

RESIDUE   C60    112
CONECT      CS1    4 CS2  CS3  CS4  SS
CONECT      CS2    4 CS1 HS21 HS22 HS23
CONECT      CS3    4 CS1 HS31 HS32 HS33
CONECT      CS4    4 CS1 HS41 HS42 HS43
CONECT      SS     4 CS1  OS1  OS2  CNF
CONECT      OS1    1 SS
CONECT      OS2    1 SS
CONECT      CNF    4 SS   CAF HNF1 HNF2
CONECT      CAF    4 CNF  CBF  CF   HAF
CONECT      CBF    4 CAF  C1F HBF1 HBF2
CONECT      C1F    3 CBF  C2F  C6F
CONECT      C2F    3 C1F  C3F  H2F
CONECT      C3F    3 C2F  C4F  H3F
CONECT      C4F    3 C3F  C5F  H4F
CONECT      C5F    3 C4F  C6F  H5F
CONECT      C6F    3 C1F  C5F  H6F
CONECT      CF     3 CAF  OF   NH
CONECT      OF     1 CF
CONECT      NH     3 CF   CAH  HNH
CONECT      CAH    4 NH   CBH  CH   HAH
CONECT      CBH    4 CAH  C1H HBH1 HBH2
CONECT      C1H    3 CBH  N1H  C2H
CONECT      N1H    3 C1H  C3H HNH1
CONECT      C2H    3 C1H  N2H  H2H
CONECT      N2H    2 C2H  C3H
CONECT      C3H    3 N1H  N2H  H3H
CONECT      CH     3 CAH  OH   NC
CONECT      OH     1 CH
CONECT      NC     3 CH   CAC  HNC
CONECT      CAC    4 NC   CBC  CC   HAC
CONECT      CBC    4 CAC  C1C HBC1 HBC2
CONECT      C1C    4 CBC  C2C  C6C  H1C
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  C6C H5C1 H5C2
CONECT      C6C    4 C1C  C5C H6C1 H6C2
CONECT      CC     3 CAC  OC   CNV
CONECT      OC     1 CC
CONECT      CNV    4 CC   CAV HNV1 HNV2
CONECT      CAV    4 CNV  CBV  CV   HAV
CONECT      CBV    4 CAV  C1V  C2V  HBV
CONECT      C1V    4 CBV H1V1 H1V2 H1V3
CONECT      C2V    4 CBV H2V1 H2V2 H2V3
CONECT      CV     3 CAV  OV   NT
CONECT      OV     1 CV
CONECT      NT     3 CV   C1T  HNT
CONECT      C1T    4 NT   C2T H1T1 H1T2
CONECT      C2T    4 C1T  C3T H2T1 H2T2
CONECT      C3T    4 C2T  C4T H3T1 H3T2
CONECT      C4T    4 C3T H4T1 H4T2 H4T3
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS23    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT     HS33    1 CS3
CONECT     HS41    1 CS4
CONECT     HS42    1 CS4
CONECT     HS43    1 CS4
CONECT     HNF1    1 CNF
CONECT     HNF2    1 CNF
CONECT      HAF    1 CAF
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT      H2F    1 C2F
CONECT      H3F    1 C3F
CONECT      H4F    1 C4F
CONECT      H5F    1 C5F
CONECT      H6F    1 C6F
CONECT      HNH    1 NH
CONECT      HAH    1 CAH
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HNH1    1 N1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      HNC    1 NC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      H1C    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HNV1    1 CNV
CONECT     HNV2    1 CNV
CONECT      HAV    1 CAV
CONECT      HBV    1 CBV
CONECT     H1V1    1 C1V
CONECT     H1V2    1 C1V
CONECT     H1V3    1 C1V
CONECT     H2V1    1 C2V
CONECT     H2V2    1 C2V
CONECT     H2V3    1 C2V
CONECT      HNT    1 NT
CONECT     H1T1    1 C1T
CONECT     H1T2    1 C1T
CONECT     H2T1    1 C2T
CONECT     H2T2    1 C2T
CONECT     H3T1    1 C3T
CONECT     H3T2    1 C3T
CONECT     H4T1    1 C4T
CONECT     H4T2    1 C4T
CONECT     H4T3    1 C4T
END   
HET    C60            112
HETNAM     C60 [[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL
HETNAM   2 C60 ]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROX
HETNAM   3 C60 Y-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE
FORMUL      C60    C39 H61 N5 O6 S1

RESIDUE   C61     82
CONECT      C2     4 O3  H2C1 H2C2 H2C3
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   O7  H6C1 H6C2
CONECT      O7     2 C6   C11
CONECT      O8     2 C9   C12
CONECT      C9     4 O8  H9C1 H9C2 H9C3
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 O7   C10  C12
CONECT      C12    3 O8   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C21  H17
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    4 C17  C22 H211 H212
CONECT      C22    4 C21  N23  C24  H22
CONECT      N23    3 C22 H231 H232
CONECT      C24    4 C22  O25  C26  H24
CONECT      O25    2 C24  H25
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    3 C27  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    C61             82
HETNAM     C61 (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-
HETNAM   2 C61 (3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE
FORMUL      C61    C27 H48 N2 O5

RESIDUE   C62     33
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2  H6N1 H6N2
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7  H6C1
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N2   O5
CONECT      N2     3 C9   C8   HA
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT      O5     1 C9
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H6C1    1 C6
CONECT      HA     1 N2
END   
HET    C62             33
HETNAM     C62 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]F
HETNAM   2 C62 URAN-2-YL}BENZENESULFONAMIDE
FORMUL      C62    C14 H10 N2 O5 S2

RESIDUE   C66     48
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4'  CB  H5'1
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    3 C2' H1'1 H1'2
CONECT      N1     3 C8'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      CB     4 C5'  CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
END   
HET    C66             48
HETNAM     C66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-CYTOSINE
FORMUL      C66    C14 H24 N6 O4

RESIDUE   C6C     31
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   C6   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HXT    1 OXT
END   
HET    C6C             31
HETNAM     C6C S-CYCLOHEXYL THIOCYSTEINE
FORMUL      C6C    C9 H17 N1 O2 S2

RESIDUE   C71     70
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C5     3 C6   N4   N7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C1     4 C2   C27  C30  C31
CONECT      C3     4 C2   N4   C12  H3
CONECT      C9     3 S8   C22  C26
CONECT      N4     3 C5   C3   HN4
CONECT      N7     2 C5   S8
CONECT      S8     4 C9   N7   O10  O11
CONECT      O10    1 S8
CONECT      O11    1 S8
CONECT      C12    3 C3   N13  O14
CONECT      N13    3 C12  C15 HN13
CONECT      O14    1 C12
CONECT      C15    4 N13  C17  C21  C16
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    4 C17  S19 H181 H182
CONECT      S19    4 C18  C20  O32  O33
CONECT      C20    4 S19  C21 H201 H202
CONECT      C21    4 C15  C20 H211 H212
CONECT      C22    3 C9   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C9   C25  H26
CONECT      C27    4 C1   C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C1   C29 H301 H302
CONECT      C31    4 C1  H311 H312 H313
CONECT      O32    1 S19
CONECT      O33    1 S19
CONECT      N34    3 C16 H341 H342
CONECT      C16    4 C15  N34 H161 H162
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT     HN13    1 N13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    C71             70
HETNAM     C71 N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4
HETNAM   2 C71 -YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFON
HETNAM   3 C71 YL)ETHANIMIDOYL]-L-ALANINAMIDE
FORMUL      C71    C23 H36 N4 O5 S2

RESIDUE   C75     37
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2   C61  H6
CONECT      C61    4 N6  H611 H612 H613
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   HA
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9   H3N
CONECT      N2     3 C9   C8   H2N
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT      H6     1 N6
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HA     1 C6
CONECT      H3N    1 N3
CONECT      H2N    1 N2
END   
HET    C75             37
HETNAM     C75 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH
HETNAM   2 C75 YL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE
FORMUL      C75    C15 H13 N3 O4 S2

RESIDUE   C78     88
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   C3   C6
CONECT      C3     3 C2   C4  HC31
CONECT      C4     3 C3   C5  HC41
CONECT      C5     3 C4   C7  HC51
CONECT      C7     3 C5   C6   C8
CONECT      C6     3 C2   C7  HC61
CONECT      C8     4 C7   O9  HC81 HC82
CONECT      O9     2 C8   C10
CONECT      C10    3 O9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 H121
CONECT      C13    4 N12  C14  C21 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C20 H171
CONECT      C18    3 C15  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C17  C19  O23
CONECT      C21    3 C13  O22  N28
CONECT      O22    1 C21
CONECT      O23    2 C20  P24
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    2 P24 H251
CONECT      O26    1 P24
CONECT      O27    2 P24 H271
CONECT      N28    3 C21  C29 H281
CONECT      C29    4 N28  C30  C34  C35
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    3 C29  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38 H371
CONECT      C38    4 N37  C39  C43 H381
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C38  C42  C44 H431
CONECT      C44    3 C43  N45  O46
CONECT      N45    3 C44 H451 H452
CONECT      O46    1 C44
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H121    1 N12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
xxCONECT     H251    1 O25
xxCONECT     H271    1 O27
CONECT     H281    1 N28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H371    1 N37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H451    1 N45
CONECT     H452    1 N45
END   
HET    C78             88
HETNAM     C78 [1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYL
HETNAM   2 C78 CARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC A
HETNAM   3 C78 CID 3-AMINOBENZYLESTER
FORMUL      C78    C31 H42 N5 O9 P1

RESIDUE   C7M     67
CONECT      C1     4 O2   H42  H43  H44
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H45
CONECT      C5     3 C4   C6   H46
CONECT      C6     3 C5   C7   S9
CONECT      C7     3 C6   C8   H47
CONECT      C8     3 C3   C7   H48
CONECT      S9     4 C6   O10  O11  N12
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      N12    3 S9   C13  H49
CONECT      C13    4 N12  C14  H50  H51
CONECT      C14    4 C13  O16  C17  H15
CONECT      O16    2 C14  H52
CONECT      C17    4 C14  C19  N26  H18
CONECT      C19    4 C17  C20  H53  H54
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H55
CONECT      C22    3 C21  C23  H56
CONECT      C23    3 C22  C24  H57
CONECT      C24    3 C23  C25  H58
CONECT      C25    3 C20  C24  H59
CONECT      N26    4 C17  C29  H27  H28
CONECT      C29    4 N26  C30  H60  H61
CONECT      C30    3 C29  C31  C36
CONECT      C31    3 C30  C32  H62
CONECT      C32    3 C31 CL33  C34
CONECT     CL33    1 C32
CONECT      C34    3 C32  C35  H63
CONECT      C35    3 C34  C36  H64
CONECT      C36    3 C30  C35  N37
CONECT      N37    3 C36  C38  N41
CONECT      C38    3 N37  N39  H65
CONECT      N39    2 C38  N40
CONECT      N40    3 N39  N41  H40
CONECT      N41    3 N37  N40  H41
CONECT      H42    1 C1
CONECT      H43    1 C1
CONECT      H44    1 C1
CONECT      H45    1 C4
CONECT      H46    1 C5
CONECT      H47    1 C7
CONECT      H48    1 C8
CONECT      H49    1 N12
CONECT      H50    1 C13
CONECT      H51    1 C13
CONECT      H15    1 C14
CONECT      H52    1 O16
CONECT      H18    1 C17
CONECT      H53    1 C19
CONECT      H54    1 C19
CONECT      H55    1 C21
CONECT      H56    1 C22
CONECT      H57    1 C23
CONECT      H58    1 C24
CONECT      H59    1 C25
CONECT      H27    1 N26
CONECT      H28    1 N26
CONECT      H60    1 C29
CONECT      H61    1 C29
CONECT      H62    1 C31
CONECT      H63    1 C34
CONECT      H64    1 C35
CONECT      H65    1 C38
CONECT      H40    1 N40
CONECT      H41    1 N41
END   
HET    C7M             67
HETSYN     C7M INHIBITOR OF THROMBIN
HETNAM     C7M (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BEN
HETNAM   2 C7M ZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-P
HETNAM   3 C7M HENYLBUTAN-2-AMINIUM
FORMUL      C7M    C25 H30 Cl1 N6 O4 S1 1+

RESIDUE   C80     78
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N8  H7C1 H7C2
CONECT      N8     3 C7   C16  C9
CONECT      C16    3 N8   C15  H16
CONECT      C9     3 N8   C14  C10
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C9   C13  C15
CONECT      C15    3 C16  C14  C17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C17    3 C15  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21  C24 H231 H232
CONECT      C24    4 C23  N25  C26  H24
CONECT      N25    3 C24 H251 H252
CONECT      C26    4 C24  O27  C28  H26
CONECT      O27    2 C26  H27
CONECT      C28    4 C26  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    3 C29  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H16    1 C16
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H27    1 O27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H26    1 C26
END   
HET    C80             78
HETNAM     C80 (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIME
HETNAM   2 C80 THYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE
FORMUL      C80    C30 H41 N3 O4

RESIDUE   C85     34
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2  H6N1 H6N2
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9  H3N2
CONECT      N2     3 C9   C8  H3N1
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H3N1    1 N2
CONECT     H3N2    1 N3
END   
HET    C85             34
HETNAM     C85 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH
HETNAM   2 C85 YL]FURAN-2-YL}BENZENESULFONAMIDE
FORMUL      C85    C14 H11 N3 O4 S2

RESIDUE   C8E     55
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   O9   H81  H82
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  O21 H201 H202
CONECT      O21    2 C20  HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO2    1 O21
END   
HET    C8E             55
HETNAM     C8E (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
FORMUL      C8E    C16 H34 O5

RESIDUE   C94     37
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2  H6N1 H6N2
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C24  C14
CONECT      C24    4 C15  F26  F27  F25
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      F25    1 C24
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9  H3N2
CONECT      N2     3 C9   C8  H3N1
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H3N1    1 N2
CONECT     H3N2    1 N3
END   
HET    C94             37
HETNAM     C94 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH
HETNAM   2 C94 YL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE
FORMUL      C94    C15 H10 F3 N3 O4 S2

RESIDUE   C95     32
CONECT      O4     1 C19
CONECT      O3     2 C19  H3
CONECT      C16    3 C15  C17  C19
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   HA
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9  H3N2
CONECT      N2     3 C9   C8  H3N1
CONECT      C19    3 O4   O3   C16
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT      H3     1 O3
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      HA     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H3N1    1 N2
CONECT     H3N2    1 N3
END   
HET    C95             32
HETNAM     C95 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH
HETNAM   2 C95 YL]FURAN-2-YL}BENZOIC ACID
FORMUL      C95    C15 H10 N2 O4 S1

RESIDUE   C96     37
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2  H6N1 H6N2
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   C20
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9  H3N2
CONECT      N2     3 C9   C8  H3N1
CONECT      C8     3 C7   N2   O1
CONECT      C20    4 C6  H201 H202 H203
CONECT      O1     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H3N1    1 N2
CONECT     H3N2    1 N3
END   
HET    C96             37
HETNAM     C96 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)E
HETNAM   2 C96 THYL]-2-FURYL}BENZENESULFONAMIDE
FORMUL      C96    C15 H13 N3 O4 S2

RESIDUE   C99     30
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1 HOG1
CONECT      C1     4 CA1  O1   N2   N3
CONECT      O1     2 C1   HO1
CONECT      N2     3 C1   CA2  HN2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   O4
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     2 C3   HO3
CONECT      O4     1 CA2
CONECT      OXT    1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HOG1    1 OG1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O3
END   
HET    C99             30
HETSYN     C99 CHROMOPHORE (THR-PHE-GLY)
HETNAM     C99 {(2R)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-2-HYDROXY-4,5
HETNAM   2 C99 -DIOXOIMIDAZOLIDIN-1-YL}ACETIC ACID
FORMUL      C99    C8 H13 N3 O6

RESIDUE    CA      1
END   
HET    CA               1
HETNAM     CA  CALCIUM ION
FORMUL      CA     Ca1 2+

RESIDUE   CA1     17
CONECT      CX5    4 CX6  H1  HX51 HX52
CONECT      CX6    4 CX5  CX7  H2   H3
CONECT      CX7    3 CX6  OX8  OX9
CONECT      OX8    1 CX7
CONECT      OX9    2 CX7  CJ1
CONECT      CJ1    4 OX9  CJ2  H4   H5
CONECT      CJ2    4 CJ1  H6   H7   H8
CONECT      H1     1 CX5
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
CONECT      H2     1 CX6
CONECT      H3     1 CX6
CONECT      H4     1 CJ1
CONECT      H5     1 CJ1
CONECT      H6     1 CJ2
CONECT      H7     1 CJ2
CONECT      H8     1 CJ2
END   
HET    CA1             17
HETNAM     CA1 ETHYL PROPIONATE
FORMUL      CA1    C5 H10 O2

RESIDUE   CA2     44
CONECT      O2     1 C7
CONECT      C7     3 O2   O1   C1
CONECT      O1     2 C7   H1
CONECT      C1     4 C7   O3   C2   C6
CONECT      O3     2 C1   H3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   C8   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HC
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      C8     4 C3   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      H1     1 O1
CONECT      H3     1 O3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      HA     1 C3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT      HC     1 O5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    CA2             44
HETSYN     CA2 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARB
HETSYN   2 CA2 OXYLIC A CID
HETNAM     CA2 (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLO
HETNAM   2 CA2 HEXANECARBOXYLIC ACID
FORMUL      CA2    C16 H22 O6

RESIDUE   CA3    120
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CP9
CONECT      CP8    4 CP9  CPA  CPB  CP7
CONECT      CP9    4 O7   CP8 HP91 HP92
CONECT      CPA    4 CP8 HPA1 HPA2 HPA3
CONECT      CPB    4 CP8 HPB1 HPB2 HPB3
CONECT      CP7    4 CP8  OP3  CP6  HP7
CONECT      OP3    2 CP7  HP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CA1
CONECT      CT2    4 CT3  CT1 HT21 HT22
CONECT      CT3    3 CT2  CT4  CT6
CONECT      CT4    3 CT3  CT5  C11
CONECT      CT5    3 CT4  NT6  CT7
CONECT      C11    3 CT4  CT9 HT10
CONECT      CT6    3 CT3  NT6  HT6
CONECT      NT6    3 CT5  CT6 HNT6
CONECT      CT7    3 CT5  CT8  HT7
CONECT      CT9    3 C11  CT8  HT9
CONECT      CT8    3 CT7  CT9  HT8
CONECT      CA1    4 S    CA3 HA11 HA12
CONECT      CA2    3 OA2  NT1  CA5
CONECT      OA2    1 CA2
CONECT      NT1    3 CA2  CT1  HT1
CONECT      CT1    4 CT2  NT1 HT11 HT12
CONECT      CA3    4 CA1  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA5 HA41 HA42
CONECT      CA5    4 CA2  CA4 HA51 HA52
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HPA1    1 CPA
CONECT     HPA2    1 CPA
CONECT     HPA3    1 CPA
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT     HPB3    1 CPB
CONECT      HP7    1 CP7
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HT21    1 CT2
CONECT     HT22    1 CT2
CONECT     HT10    1 C11
CONECT      HT6    1 CT6
CONECT     HNT6    1 NT6
CONECT      HT7    1 CT7
CONECT      HT9    1 CT9
CONECT      HT8    1 CT8
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HT1    1 NT1
CONECT     HT11    1 CT1
CONECT     HT12    1 CT1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
END   
HET    CA3            120
HETNAM     CA3 COA-S-TRIMETHYLENE-ACETYL-TRYPTAMINE
FORMUL      CA3    C36 H54 N9 O17 P3 S1

RESIDUE   CA4     58
CONECT      C4     3 C5   C3   H4
CONECT      C14    4 C8   C13  C15  H14
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   CL6
CONECT      C11    4 C9   C12 H111 H112
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C14  C7   C9   H8
CONECT      C9     4 C11  C8   C10  H9
CONECT      C10    4 C5   C9   C19  C1
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C14  C12  C18  C17
CONECT      C3     3 C4   C2   O3
CONECT      C19    4 C10 H191 H192 H193
CONECT      C1     4 C10  C22  C2   H1
CONECT      C22    4 C1   C2  H221 H222
CONECT      C2     4 C3   C1   C22  H2
CONECT      O3     1 C3
CONECT      CL6    1 C6
CONECT      C18    4 C13 H181 H182 H183
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  O17
CONECT      C20    3 C17  C21  O20
CONECT      C21    4 C20 H211 H212 H213
CONECT      O20    1 C20
CONECT      O17    2 C17  C23
CONECT      C23    3 O17  C24  O23
CONECT      C24    4 C23 H241 H242 H243
CONECT      O23    1 C23
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H1     1 C1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    CA4             58
HETNAM     CA4 CYPROTERONE ACETATE
FORMUL      CA4    C24 H29 Cl1 O4

RESIDUE   CA5    111
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CP9
CONECT      CP8    4 CP9  CPA  CPB  CP7
CONECT      CP9    4 O7   CP8 HP91 HP92
CONECT      CPA    4 CP8 HCA1 HCA2 HCA3
CONECT      CPB    4 CP8 HCB1 HCB2 HCB3
CONECT      CP7    4 CP8  OP3  CP6  HP7
CONECT      OP3    2 CP7  HP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CA1
CONECT      CT2    4 CT3  CT1 HT21 HT22
CONECT      CT3    3 CT2  CT4  CT6
CONECT      CT4    3 CT3  CT5  C11
CONECT      CT5    3 CT4  NT6  CT7
CONECT      C11    3 CT4  CT9 HT10
CONECT      CT6    3 CT3  NT6  HT6
CONECT      NT6    3 CT5  CT6 HNT6
CONECT      CT7    3 CT5  CT8  HT7
CONECT      CT9    3 C11  CT8  BR
CONECT      CT8    3 CT7  CT9  HT8
CONECT      CA1    4 S    CA2 HA11 HA12
CONECT      CA2    3 CA1  OA2  NT1
CONECT      OA2    1 CA2
CONECT      NT1    3 CA2  CT1  HT1
CONECT      CT1    4 CT2  NT1 HT11 HT12
CONECT      BR     1 CT9
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HCA1    1 CPA
CONECT     HCA2    1 CPA
CONECT     HCA3    1 CPA
CONECT     HCB1    1 CPB
CONECT     HCB2    1 CPB
CONECT     HCB3    1 CPB
CONECT      HP7    1 CP7
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HT21    1 CT2
CONECT     HT22    1 CT2
CONECT     HT10    1 C11
CONECT      HT6    1 CT6
CONECT     HNT6    1 NT6
CONECT      HT7    1 CT7
CONECT      HT8    1 CT8
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HT1    1 NT1
CONECT     HT11    1 CT1
CONECT     HT12    1 CT1
END   
HET    CA5            111
HETNAM     CA5 COA-S-ACETYL 5-BROMOTRYPTAMINE
FORMUL      CA5    C33 H47 Br1 N9 O17 P3 S1

RESIDUE   CAA     94
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  H2'1 H2'2
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3  H4'1 H4'2 H4'3
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     H2'1    1 C2
CONECT     H2'2    1 C2
CONECT     H4'1    1 C4
CONECT     H4'2    1 C4
CONECT     H4'3    1 C4
END   
HET    CAA             94
HETNAM     CAA ACETOACETYL-COENZYME A
FORMUL      CAA    C25 H40 N7 O18 P3 S1

RESIDUE   CAB     18
CONECT      C1     3 C2   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C4'  N4   H4
CONECT      C4'    3 C4   O1'  O2'
CONECT      N4     3 C4  HN41 HN42
CONECT      O1     1 C1
CONECT      O1'    1 C4'
CONECT      O2'    2 C4'  HO2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
xxCONECT      HO2    1 O2'
END   
HET    CAB             18
HETNAM     CAB 4-CARBOXY-4-AMINOBUTANAL
FORMUL      CAB    C5 H9 N1 O3

RESIDUE   CAC     11
CONECT      AS     4 O1   O2   C1   C2
CONECT      O1     1 AS
CONECT      O2     1 AS
CONECT      C1     4 AS   H11  H12  H13
CONECT      C2     4 AS   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    CAC             11
HETNAM     CAC CACODYLATE ION
FORMUL      CAC    C2 H6 As1 O2 1-

RESIDUE   CAD     12
CONECT      AS     4 C1   C2   O1   O2
CONECT      C1     4 AS   H11  H12  H13
CONECT      C2     4 AS   H21  H22  H23
CONECT      O1     2 AS   HO1
CONECT      O2     1 AS
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO1    1 O1
END   
HET    CAD             12
HETSYN     CAD HYDROXYDIMETHYLARSINE OXIDE
HETNAM     CAD CACODYLIC ACID
FORMUL      CAD    C2 H7 As1 O2

RESIDUE   CAE     28
CONECT      C1     4 C2   C6   C7   C10
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C4   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C1  H101 H102 H103
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CAE             28
HETNAM     CAE CAMPHANE
FORMUL      CAE    C10 H18

RESIDUE   CAF     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      SG     2 CB   AS
CONECT      AS     4 SG   CE1  CE2  O1
CONECT      CE1    4 AS  HE11 HE12 HE13
CONECT      CE2    4 AS  HE21 HE22 HE23
CONECT      O1     1 AS
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
END   
HET    CAF             23
HETSYN     CAF CYSTEIN-S-YL CACODYLATE
HETNAM     CAF S-DIMETHYLARSINOYL-CYSTEINE
FORMUL      CAF    C5 H12 As1 N1 O3 S1

RESIDUE   CAG     66
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   C'
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 O5'  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4'  C3B  H4B
CONECT      O4'    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B  HO3
CONECT      C2B    4 C3B  O2'  C1B  H2'
CONECT      O2'    2 C2B  HO2
CONECT      C1B    4 O4'  C2B  N9   H1'
CONECT      N9     3 C1B  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C'     4 O3G  CM'  C1'  H'
CONECT      CM'    4 C'  HCM1 HCM2 HCM3
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  O'L  O'M
CONECT      O'L    1 N2'
CONECT      O'M    1 N2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
xxCONECT     HOG2    1 O2G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      HO3    1 O3'
CONECT      H2'    1 C2B
CONECT      HO2    1 O2'
CONECT      H1'    1 C1B
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H'     1 C'
CONECT     HCM1    1 CM'
CONECT     HCM2    1 CM'
CONECT     HCM3    1 CM'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    CAG             66
HETNAM     CAG GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ES
HETNAM   2 CAG TER]
FORMUL      CAG    C18 H23 N6 O16 P3

RESIDUE   CAH     28
CONECT      C1     4 C2   C6   C7   C10
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C4   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C1  H101 H102 H103
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CAH             28
HETNAM     CAH 5-EXO-HYDROXYCAMPHOR
FORMUL      CAH    C10 H16 O2

RESIDUE   CAI    126
CONECT      C20    4 C21  C6  H201 H202
CONECT      C21    3 C20  O21  H21
CONECT      O21    1 C21
CONECT      C1     3 C2   O1   O15
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O1A  H5
CONECT      C6     4 C20  C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C22  H8
CONECT      C9     3 C8   C10  O9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  C13  O12  H12
CONECT      C13    4 C12  C14  O12  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C22    4 C8  H221 H222 H223
CONECT      O1     1 C1
CONECT      O9     1 C9
CONECT      O12    2 C12  C13
CONECT      O15    2 C1   C15
CONECT      C1A    4 C2A  O1A  O5A HC1A
CONECT      C2A    4 C1A  C3A  O2A HC2A
CONECT      C3A    4 C2A  C4A  N3A HC3A
CONECT      C4A    4 C3A  C5A  O1B HC4A
CONECT      C5A    4 C4A  C6A  O5A HC5A
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      C7A    4 N3A H7A1 H7A2 H7A3
CONECT      O1A    2 C5   C1A
CONECT      O2A    2 C2A HO2A
CONECT      N3A    3 C3A  C7A  C8A
CONECT      O5A    2 C1A  C5A
CONECT      O4     2 C4   C19
CONECT      C1B    4 C2B  O1B  O5B HC1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  C7B  O3B
CONECT      C4B    4 C3B  C5B  O4B HC4B
CONECT      C5B    4 C4B  C6B  O5B HC5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      C7B    4 C3B H7B1 H7B2 H7B3
CONECT      O1B    2 C4A  C1B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      C1C    3 O4B  C2C  O1C
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C  C5C HC3C
CONECT      C4C    4 C3C H4C1 H4C2 H4C3
CONECT      C5C    4 C3C H5C1 H5C2 H5C3
CONECT      O1C    1 C1C
CONECT      C17    3 C18  O3   O17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 O4  H191 H192 H193
CONECT      O3     2 C3   C17
CONECT      O17    1 C17
CONECT      C8A    4 N3A H8A1 H8A2 H8A3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     HC1A    1 C1A
CONECT     HC2A    1 C2A
CONECT     HC3A    1 C3A
CONECT     HC4A    1 C4A
CONECT     HC5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     HO2A    1 O2A
CONECT     HC1B    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     HC4B    1 C4B
CONECT     HC5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H7B3    1 C7B
CONECT     HO3B    1 O3B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     HC3C    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H4C3    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H5C3    1 C5C
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
END   
HET    CAI            126
HETNAM     CAI CARBOMYCIN A
FORMUL      CAI    C42 H67 N1 O16

RESIDUE   CAK     31
CONECT      OAN    1 PAM
CONECT      PAM    4 OAN  OAO  OAP  OAL
CONECT      OAO    2 PAM  HAO
CONECT      OAP    2 PAM  HAP
CONECT      OAL    2 PAM  CAK
CONECT      CAK    4 OAL  CAF HAK1 HAK2
CONECT      CAF    4 CAK  CAA  CAE  HAF
CONECT      CAA    4 CAF  OAG  CAB  HAA
CONECT      OAG    2 CAA  HAG
CONECT      CAB    4 CAA  OAH  CAC  HAB
CONECT      OAH    2 CAB  HAH
CONECT      CAC    4 CAB  OAI  CAD  HAC
CONECT      OAI    2 CAC  HAI
CONECT      CAD    4 CAC  OAJ  CAE  HAD
CONECT      OAJ    2 CAD  HAJ
CONECT      CAE    4 CAF  CAD HAE1 HAE2
xxCONECT      HAO    1 OAO
xxCONECT      HAP    1 OAP
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAG    1 OAG
CONECT      HAB    1 CAB
CONECT      HAH    1 OAH
CONECT      HAC    1 CAC
CONECT      HAI    1 OAI
CONECT      HAD    1 CAD
CONECT      HAJ    1 OAJ
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
END   
HET    CAK             31
HETSYN     CAK [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL
HETSYN   2 CAK  PHOSPHORIC ACID
HETNAM     CAK [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL
HETNAM   2 CAK  DIHYDROGEN PHOSPHATE
FORMUL      CAK    C7 H15 O8 P1

RESIDUE   CAL     51
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   CA2  HM1  HM2
CONECT      CA2    4 CM   CB2  C    HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3  CD4  HG2
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CD4    4 CG2 HD41 HD42 HD43
CONECT      C      3 CA2  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HXT    1 OXT
END   
HET    CAL             51
HETNAM     CAL 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID
FORMUL      CAL    C16 H31 N1 O3

RESIDUE   CAM     27
CONECT      C1     4 C2   C6   C7   C10
CONECT      C2     3 C1   O    C3
CONECT      O      1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C4   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C1  H101 H102 H103
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CAM             27
HETNAM     CAM CAMPHOR
FORMUL      CAM    C10 H16 O1

RESIDUE   CAN     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   OG   HG1  HG2
CONECT      OG     2 CG   NZ
CONECT      NZ     3 OG  HNZ1 HNZ2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HXT    1 OXT
END   
HET    CAN             19
HETNAM     CAN CANALINE
FORMUL      CAN    C4 H10 N2 O3

RESIDUE   CAO     85
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  O1P
CONECT      O1P    2 S1P HOS1
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HOS1    1 O1P
END   
HET    CAO             85
HETNAM     CAO OXIDIZED COENZYME A
FORMUL      CAO    C21 H36 N7 O17 P3 S1

RESIDUE   CAP     35
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   C    O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      C      3 C2   O6   O7
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P2
CONECT      O6     1 C
CONECT      O7     2 C    HO7
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      P2     4 O5   O4P  O5P  O6P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO7    1 O7
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    CAP             35
HETNAM     CAP 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE
FORMUL      CAP    C6 H14 O13 P2

RESIDUE   CAQ     14
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CAQ             14
HETSYN     CAQ 1,2-DIHYDROXYBENZENE
HETNAM     CAQ CATECHOL
FORMUL      CAQ    C6 H6 O2

RESIDUE   CAR     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CAR             35
HETNAM     CAR CYTOSINE ARABINOSE-5'-PHOSPHATE
FORMUL      CAR    C9 H14 N3 O8 P1

RESIDUE   CAS     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      SG     2 CB   AS
CONECT      AS     3 SG   CE1  CE2
CONECT      CE1    4 AS  HE11 HE12 HE13
CONECT      CE2    4 AS  HE21 HE22 HE23
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
END   
HET    CAS             22
HETNAM     CAS S-(DIMETHYLARSENIC)CYSTEINE
FORMUL      CAS    C5 H12 As1 N1 O2 S1

RESIDUE   CAT     50
CONECT      C1     4 C2   NE1  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      CA1    4 NE1 HA11 HA12 HA13
CONECT      CB1    4 NE1 HB11 HB12 HB13
CONECT      CC1    4 NE1 HC11 HC12 HC13
CONECT      NE1    4 C1   CA1  CB1  CC1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HC11    1 CC1
CONECT     HC12    1 CC1
CONECT     HC13    1 CC1
END   
HET    CAT             50
HETNAM     CAT DODECANE-TRIMETHYLAMINE
FORMUL      CAT    C15 H34 N1 1+

RESIDUE   CAV     49
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CB1  HH
CONECT      OH     2 CH   HO
CONECT      CB1    4 CH   CA'  OB1  HB1
CONECT      CA'    4 CB1  CB'  C    HA'
CONECT      CB'    4 CA'  CG1  CG2  HB'
CONECT      CG1    4 CB' HG11 HG12 HG13
CONECT      CG2    4 CB' HG21 HG22 HG23
CONECT      OB1    2 CB1 HOB1
CONECT      C      3 CA'  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HB1    1 CB1
CONECT      HA'    1 CA'
CONECT      HB'    1 CB'
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HOB1    1 OB1
CONECT      HXT    1 OXT
END   
HET    CAV             49
HETNAM     CAV 5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL-HEXANOIC
HETNAM   2 CAV  ACID
FORMUL      CAV    C15 H29 N1 O4

RESIDUE   CAX     31
CONECT      O3     2 C10  HO3
CONECT      C10    4 O3   O2   C9   H10
CONECT      O2     2 C10  HO2
CONECT      C9     4 C10  C1   H91  H92
CONECT      C1     4 C9   C2   C5   H1
CONECT      C2     4 C1   C8   C7   C3
CONECT      C8     4 C2   H81  H82  H83
CONECT      C7     4 C2   H71  H72  H73
CONECT      C3     4 C2   C6   C4   H3
CONECT      C6     4 C3   H61  H62  H63
CONECT      C4     3 C3   O1   C5
CONECT      O1     1 C4
CONECT      C5     4 C1   C4   H51  H52
CONECT      HO3    1 O3
CONECT      H10    1 C10
CONECT      HO2    1 O2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H1     1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    CAX             31
HETSYN     CAX (2S,4S)-ALPHA-CAMPHOLINIC ACID
HETNAM     CAX (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENT
HETNAM   2 CAX ANONE
FORMUL      CAX    C10 H18 O3

RESIDUE   CAY     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SD   HB1  HB2
CONECT      CG     4 SD   CE   HG1  HG2
CONECT      SD     2 CB   CG
CONECT      CE     3 CG   OF1  OF2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OF1    1 CE
CONECT      OF2    2 CE   HF2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
CONECT      HF2    1 OF2
END   
HET    CAY             20
HETNAM     CAY CARBOXYMETHYLENECYSTEINE
FORMUL      CAY    C5 H9 N1 O4 S1

RESIDUE   CAZ     50
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    3 C3  HC31 HC32
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4' H4AO
CONECT      O4B    1 C4'
CONECT      N5     2 C4   C6
CONECT      C6     4 S1   N5   C7   HC6
CONECT      C7     4 C6   C8   N10  HC7
CONECT      C8     3 C7   O9   HC8
CONECT      O9     1 C8
CONECT      N10    3 C7   C11 H10N
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  N16  C14
CONECT      N16    2 C13  O17
CONECT      O17    2 N16  C18
CONECT      C18    4 O17  C19  C20  C21
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16 H15C
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17 H181 H182
CONECT      N19    2 C14  C17
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C18  O2A  O2B
CONECT      O2A    2 C21 H2AO
CONECT      O2B    1 C21
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3'
CONECT     HC32    1 C3'
xxCONECT     H4AO    1 O4A
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     H10N    1 N10
CONECT     H15C    1 C15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
xxCONECT     H2AO    1 O2A
END   
HET    CAZ             50
HETNAM     CAZ ACYLATED CEFTAZIDIME
FORMUL      CAZ    C17 H19 N5 O7 S2

RESIDUE   CB1     26
CONECT      C      3 C1   C8   H1
CONECT      C1     3 C    C2   N
CONECT      C2     3 C1   C4   C3
CONECT      C4     3 C2   C5   H41
CONECT      C5     3 C4   C8   N6
CONECT      C8     3 C    C5   N3
CONECT      N      3 C1   O1   O2
CONECT      O1     1 N
CONECT      O2     1 N
CONECT      C3     3 C2   N1   O
CONECT      N1     3 C3  HN11 HN12
CONECT      O      1 C3
CONECT      N6     3 C5   C7   C9
CONECT      C7     4 N6   C9   H71  H72
CONECT      C9     4 N6   C7   H91  H92
CONECT      N3     3 C8   O3   O4
CONECT      O3     1 N3
CONECT      O4     1 N3
CONECT      H1     1 C
CONECT      H41    1 C4
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    CB1             26
HETSYN     CB1 CB1954
HETNAM     CB1 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE
FORMUL      CB1    C9 H8 N4 O5

RESIDUE   CB2     35
CONECT      O3'    2 C3' HO3'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2P
CONECT      OP3    2 P    H3P
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   BR   C4
CONECT      BR     1 C5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT     HO3'    1 O3'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT      H2P    1 OP2
xxCONECT      H3P    1 OP3
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    CB2             35
HETSYN     CB2 5-BROMO-CYTIDINEMONOPHOSPHATE
HETNAM     CB2 PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H-PYRIM
HETNAM   2 CB2 IDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] E
HETNAM   3 CB2 STER
FORMUL      CB2    C9 H13 Br1 N3 O8 P1

RESIDUE   CB3     58
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  C8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  CP1
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CP1    4 N10  CP2 HP11 HP12
CONECT      CP2    2 CP1  CP3
CONECT      CP3    2 CP2  HP3
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT      HP3    1 CP3
END   
HET    CB3             58
HETNAM     CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID
FORMUL      CB3    C24 H23 N5 O6

RESIDUE   CB4     37
CONECT      B      3 OB1  OB2  C7
CONECT      OB1    2 B   HB1O
CONECT      OB2    2 B   HB2O
CONECT      C7     4 B    N10 HC71 HC72
CONECT      N10    3 C7   C11 H10N
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  N16  C14
CONECT      N16    2 C13  O17
CONECT      O17    2 N16  C18
CONECT      C18    4 O17  C19  C20  C21
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16 H15C
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17 H181 H182
CONECT      N19    2 C14  C17
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C18  O2A  O2B
CONECT      O2A    1 C21
CONECT      O2B    2 C21 H2BO
CONECT     HB1O    1 OB1
CONECT     HB2O    1 OB2
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     H10N    1 N10
CONECT     H15C    1 C15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
xxCONECT     H2BO    1 O2B
END   
HET    CB4             37
HETNAM     CB4 PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-
HETNAM   2 CB4 4-THIAZOLEACETYL]AMINO]METHANEBORONATE
FORMUL      CB4    C10 H15 B1 N4 O6 S1

RESIDUE   CB5     45
CONECT      H7     1 B7
CONECT      H24    1 B24
CONECT      H29    1 B29
CONECT      H25    1 B25
CONECT      H30    1 B30
CONECT      H32    1 B32
CONECT      H31    1 B31
CONECT      H26    1 B26
CONECT      H22    1 C22
CONECT      H27    1 B27
CONECT      H8     1 B8
CONECT      H4     1 B4
CONECT      H9     1 B9
CONECT      H5     1 B5
CONECT      H12    1 B12
CONECT      H11    1 B11
CONECT      H6     1 B6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H28    1 B28
CONECT      H21    1 C21
CONECT      H10    1 B10
END   
HET    CB5             45
HETNAM     CB5 COBALT BIS(1,2-DICARBOLLIDE)
FORMUL      CB5    C4 H22 B18 Co1

RESIDUE   CBA     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      C6     3 N1   C5   H6
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 C5A  P
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    OA   CB   C
CONECT      OA     2 CA   HOA
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HOB
CONECT      C      3 CA   O    OT
CONECT      O      1 C
CONECT      OT     2 C    HOT
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG  HOD2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT      HOA    1 OA
CONECT      HB     1 CB
CONECT      HOB    1 OB
CONECT      HOT    1 OT
CONECT     HOD2    1 OD2
END   
HET    CBA             43
HETNAM     CBA N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC ACID-5-MONOPHOSPHATE
FORMUL      CBA    C12 H17 N2 O11 P1

RESIDUE   CBB     63
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      N7     3 C3   C8   C10
CONECT      C8     3 N7   C9   C31
CONECT      C9     3 C4   C8   HC9
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    3 C10  C14  C18
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17  H16 H161
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    3 C11  C17 H118
CONECT      C19    3 C17  N20  N21
CONECT      N20    3 C19 H201 H202
CONECT      N21    2 C19  H21
CONECT      C31    3 C8   O32  O49
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34 H331 H332
CONECT      C34    4 C33  C37  C41 H334
CONECT      C37    4 C34  C38  H37 H371
CONECT      C38    4 C37  C39  H38 H381
CONECT      C39    4 C38  C40  H39 H391
CONECT      C40    4 C39  C41  C42  H40
CONECT      C41    4 C34  C40 H411 H412
CONECT      C42    3 C40  N43  N44
CONECT      N43    3 C42 H431 H432
CONECT      N44    2 C42  H44
CONECT      O49    1 C31
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H161    1 C16
CONECT      H17    1 C17
CONECT     H118    1 C18
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H21    1 N21
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H334    1 C34
CONECT      H37    1 C37
CONECT     H371    1 C37
CONECT      H38    1 C38
CONECT     H381    1 C38
CONECT      H39    1 C39
CONECT     H391    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT      H44    1 N44
END   
HET    CBB             63
HETNAM     CBB 1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID 
HETNAM   2 CBB 3-CARBAMIMIDOYL-BENZYLESTER
FORMUL      CBB    C25 H31 N5 O2

RESIDUE   CBC     37
CONECT      F49    1 C46
CONECT      C46    4 F49  F50  F51  C41
CONECT      F50    1 C46
CONECT      F51    1 C46
CONECT      C41    3 C46  C42  C40
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C40  H45
CONECT      C40    3 C41  C45  S1
CONECT      S1     4 C40  O38  O39  N33
CONECT      O38    1 S1
CONECT      O39    1 S1
CONECT      N33    3 S1   N32  H33
CONECT      N32    3 N33  C39  H32
CONECT      C39    3 N32  O37  C54
CONECT      O37    1 C39
CONECT      C54    3 C39  C53  O40
CONECT      C53    3 C54  C50  H53
CONECT      O40    2 C54  C51
CONECT      C51    3 O40  C50  C52
CONECT      C50    3 C53  C51  C49
CONECT      C49    3 C50  C48  H49
CONECT      C52    3 C51  C47  H52
CONECT      C47    3 C52  C48  H47
CONECT      C48    3 C49  C47  CL1
CONECT      CL1    1 C48
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H33    1 N33
CONECT      H32    1 N32
CONECT      H53    1 C53
CONECT      H49    1 C49
CONECT      H52    1 C52
CONECT      H47    1 C47
END   
HET    CBC             37
HETNAM     CBC N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)B
HETNAM   2 CBC ENZENESULFONOHYDRAZIDE
FORMUL      CBC    C16 H10 Cl1 F3 N2 O4 S1

RESIDUE   CBD     71
CONECT      C1     3 SA   C2   C14
CONECT      SA     4 C1   O1A  O2A  O3A
CONECT      O1A    1 SA
CONECT      O2A    1 SA
CONECT      O3A    2 SA  HOA3
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C3   C11  C13
CONECT      C13    3 C12  C14  NB
CONECT      C14    3 C1   C13  H14
CONECT      NB     3 C13  CB5  HNB
CONECT      CB1    3 SB   CB2  CB6
CONECT      SB     4 CB1  O1B  O2B  O3B
CONECT      O1B    1 SB
CONECT      O2B    1 SB
CONECT      O3B    2 SB  HOB3
CONECT      CB2    3 CB1  CB3  NC
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 NB   CB4  CB6
CONECT      CB6    3 CB1  CB5  HB6
CONECT      NC     3 CB2  CC6  HNC
CONECT      NC1    2 CC2  CC6
CONECT      CC2    3 NC1  CL   NC3
CONECT      CL     1 CC2
CONECT      NC3    2 CC2  CC4
CONECT      CC4    3 NC3  NC5  ND
CONECT      NC5    2 CC4  CC6
CONECT      CC6    3 NC   NC1  NC5
CONECT      ND     3 CC4  CD2  HND
CONECT      CD1    3 SD   CD2  CD6
CONECT      SD     4 CD1  O1D  O2D  O3D
CONECT      O1D    1 SD
CONECT      O2D    1 SD
CONECT      O3D    2 SD  HOD3
CONECT      CD2    3 ND   CD1  CD3
CONECT      CD3    3 CD2  CD4  HD3
CONECT      CD4    3 CD3  CD5  HD4
CONECT      CD5    3 CD4  CD6  HD5
CONECT      CD6    3 CD1  CD5  HD6
CONECT     HOA3    1 O3A
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      HNB    1 NB
CONECT     HOB3    1 O3B
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB6    1 CB6
CONECT      HNC    1 NC
CONECT      HND    1 ND
CONECT     HOD3    1 O3D
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
CONECT      HD6    1 CD6
END   
HET    CBD             71
HETNAM     CBD CIBACRON BLUE
FORMUL      CBD    C29 H20 Cl1 N7 O11 S3

RESIDUE   CBE     29
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     3 C1   C3   O7
CONECT      C3     3 C2   S4   C8
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C2   C6
CONECT      C8     3 C3   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    CBE             29
HETSYN     CBE 5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID; CARBO
HETSYN   2 CBE XIN; CBX
HETNAM     CBE 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMI
HETNAM   2 CBE DE
FORMUL      CBE    C12 H13 N1 O2 S1

RESIDUE   CBF     28
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C7   C2
CONECT      O1     2 C1   HO1
CONECT      C7     3 C1   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7  HN11 HN12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    CBF             28
HETNAM     CBF C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL) FORMAMIDE
FORMUL      CBF    C7 H13 N1 O7

RESIDUE   CBG     10
CONECT      C1     3 O1   C2   H11
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    CBG             10
HETNAM     CBG PROPANAL
FORMUL      CBG    C3 H6 O1

RESIDUE   CBH     32
CONECT      O11    2 C12  H11
CONECT      C12    3 O11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  N15  C16  H14
CONECT      N15    3 C14 H151 H152
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  S18 H171 H172
CONECT      S18    2 C17  C19
CONECT      C19    4 S18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H102
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  O25  O24
CONECT      O25    1 C23
CONECT      O24    2 C23  H24
CONECT      H11    1 O11
CONECT      H14    1 C14
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H102    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
xxCONECT      H24    1 O24
END   
HET    CBH             32
HETNAM     CBH S-(D-CARBOXYBUTYL)-L-HOMOCYSTEINE
FORMUL      CBH    C9 H17 N1 O4 S1

RESIDUE   CBI     45
CONECT      C1     4 C2   O5   O4'  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1   C4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
END   
HET    CBI             45
HETNAM     CBI CELLOBIOSE
FORMUL      CBI    C12 H22 O11

RESIDUE   CBL     38
CONECT      C1     3 C2   C6   N11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   O18  O19
CONECT      N11    3 C1   C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12 CL14 H131 H132
CONECT     CL14    1 C13
CONECT      C15    4 N11  C16 H151 H152
CONECT      C16    4 C15 CL17 H161 H162
CONECT     CL17    1 C16
CONECT      O18    1 C10
CONECT      O19    2 C10  HO9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
xxCONECT      HO9    1 O19
END   
HET    CBL             38
HETNAM     CBL CHLORAMBUCIL
FORMUL      CBL    C14 H19 Cl2 N1 O2

RESIDUE   CBM      8
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   H21  H22  H23
CONECT      O1     1 C1
CONECT      O2     2 C1   HO1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO1    1 O2
END   
HET    CBM              8
HETNAM     CBM CARBOXYMETHYL GROUP
FORMUL      CBM    C2 H4 O2

RESIDUE   CBN     86
CONECT      C7     4 O1   H71  H72  H73
CONECT      C8     4 C24  H81  H82  H83
CONECT      C12    4 C24 H121 H122 H123
CONECT      C13    4 C21  C24  O1   H13
CONECT      C21    4 C13  C22  O2   H21
CONECT      C22    4 C21  C23  O11  H22
CONECT      C23    4 C22  O3   O4   H23
CONECT      C24    4 C8   C12  C13  O3
CONECT      CL1    1 C28
CONECT      C27    3 C28  C35  O4
CONECT      C28    3 CL1  C27  C4
CONECT      C4     3 C28  C32  O6
CONECT      C11    3 C31  O6   O7
CONECT      C31    3 C11  C9   N1
CONECT      C9     3 C31  C32  O5
CONECT      C32    3 C4   C9   C33
CONECT      C33    3 C32  C35  H33
CONECT      C35    3 C27  C33  H35
CONECT      C14    3 C15  N1   O8
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C17  C19  O9
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C25    4 C17  C26 H251 H252
CONECT      C26    3 C25  C29  H26
CONECT      C29    3 C26  C30  C34
CONECT      C30    4 C29 H301 H302 H303
CONECT      C34    4 C29 H341 H342 H343
CONECT      N1     3 C31  C14  HN1
CONECT      O1     2 C7   C13
CONECT      O2     2 C21  C10
CONECT      O3     2 C23  C24
CONECT      O4     2 C23  C27
CONECT      O5     2 C9   H5
CONECT      O6     2 C4   C11
CONECT      O7     1 C11
CONECT      O8     1 C14
CONECT      O9     2 C18  H9
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N2   C10
CONECT      N2     3 C3   C5   HN2
CONECT      C5     3 C1   N2   C6
CONECT      C6     4 C5   H61  H62  H63
CONECT      C10    3 O2   C3   O10
CONECT      O10    1 C10
CONECT      O11    2 C22  H11
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      HN1    1 N1
CONECT      H5     1 O5
CONECT      H9     1 O9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H11    1 O11
END   
HET    CBN             86
HETNAM     CBN CLOROBIOCIN
FORMUL      CBN    C35 H37 Cl1 N2 O11

RESIDUE   CBO     91
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C24  C25
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  C26
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    3 C9   C12  O11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    4 C8   C13  C15  C27
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C23  C28
CONECT      C18    4 C13  C17  C20  H18
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22  C33  C34
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C17  C22 H231 H232
CONECT      C24    4 C4  H241 H242 H243
CONECT      C25    4 C4  H251 H252 H253
CONECT      C26    4 C8  H261 H262 H263
CONECT      C27    4 C14 H271 H272 H273
CONECT      C28    4 C17 H281 H282 H283
CONECT      C29    3 C30  O3   O29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O32  O33
CONECT      C33    3 C21  O34  O35
CONECT      C34    4 C21 H341 H342 H343
CONECT      O3     2 C3   C29
CONECT      O11    1 C11
CONECT      O29    1 C29
CONECT      O32    1 C32
CONECT      O33    2 C32  H33
CONECT      O34    1 C33
CONECT      O35    2 C33  H35
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
xxCONECT      H33    1 O33
xxCONECT      H35    1 O35
END   
HET    CBO             91
HETNAM     CBO CARBENOXOLONE
FORMUL      CBO    C34 H50 O7

RESIDUE   CBP     48
CONECT      O1     2 N2  HO1I
CONECT      N2     3 O1   C3  HN21
CONECT      C3     3 N2   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C3   C6  HC51 HC52
CONECT      C6     4 C5   C7   C11  S12
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   O9  HC81 HC82
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C6   C10 H111 H112
CONECT      S12    4 C6   O13  O14  C15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      C15    3 S12  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT      O21    2 C18  C22
CONECT      C22    3 O21  C23  C27
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 CL28
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C22  C26 H271
CONECT     CL28    1 C25
CONECT     HO1I    1 O1
CONECT     HN21    1 N2
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H271    1 C27
END   
HET    CBP             48
HETNAM     CBP 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-
HETNAM   2 CBP PYRAN-4-YL}-N-HYDROXY-ACETAMIDE
FORMUL      CBP    C19 H20 Cl1 N1 O6 S1

RESIDUE   CBQ     26
CONECT      O1     2 P1   HO1
CONECT      P1     4 O1   O2   O3   C1
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      C1     4 P1   N1   P2   H1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   N2   C6
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   H6
CONECT      P2     4 C1   O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     2 P2   HO5
CONECT      O6     2 P2   HO6
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    CBQ             26
HETSYN     CBQ [{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPH
HETSYN   2 CBQ ONATE
HETNAM     CBQ [(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHO
HETNAM   2 CBQ NIC ACID
FORMUL      CBQ    C6 H9 Cl1 N2 O6 P2

RESIDUE   CBR     34
CONECT      BR     1 C5
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 BR   C6   C4
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    CBR             34
HETNAM     CBR 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      CBR    C9 H13 Br1 N3 O7 P1

RESIDUE   CBS     57
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      C2A    4 C1A  C3A  N2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H61A H62A
CONECT      C7A    3 C8A  N2A  O7A
CONECT      C8A    4 C7A H81A H82A H83A
CONECT      N2A    3 C2A  C7A HN2A
CONECT      O1A    2 C1A  C4B
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      O7A    1 C7A
CONECT      C1B    4 C2B  O1B  O5B  H1B
CONECT      C2B    4 C1B  C3B  N2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 O1A  C3B  C5B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H61B H62B
CONECT      C7B    3 C8B  N2B  O7B
CONECT      C8B    4 C7B H81B H82B H83B
CONECT      N2B    3 C2B  C7B HN2B
CONECT      O1B    2 C1B HO1B
CONECT      O3B    2 C3B HO3B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      O7B    1 C7B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H61A    1 C6A
CONECT     H62A    1 C6A
CONECT     H81A    1 C8A
CONECT     H82A    1 C8A
CONECT     H83A    1 C8A
CONECT     HN2A    1 N2A
CONECT     HO3A    1 O3A
CONECT     HO4A    1 O4A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H61B    1 C6B
CONECT     H62B    1 C6B
CONECT     H81B    1 C8B
CONECT     H82B    1 C8B
CONECT     H83B    1 C8B
CONECT     HN2B    1 N2B
CONECT     HO1B    1 O1B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
END   
HET    CBS             57
HETNAM     CBS DI(N-ACETYL-D-GLUCOSAMINE)
FORMUL      CBS    C16 H28 N2 O11

RESIDUE   CBT     35
CONECT      CL3    1 C29
CONECT      C29    3 CL3  C28  C27
CONECT      C28    3 C29  C26  H28
CONECT      C26    3 C28  C22  H26
CONECT      C27    3 C29  C25  H27
CONECT      C25    3 C27  C22  H25
CONECT      C22    3 C26  C25  C17
CONECT      C17    4 C22  N13 H171 H172
CONECT      N13    3 C17  C16  C1
CONECT      C16    3 N13  N18  N19
CONECT      N18    2 C16  N20
CONECT      N20    3 N18  N21  H20
CONECT      N21    2 N20  N19
CONECT      N19    2 C16  N21
CONECT      C1     4 N13  C2   H11  H12
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   C5   H3
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   CL8  C6
CONECT      CL8    1 C7
CONECT      C6     3 C7   C4   H6
CONECT      C4     3 C2   C6   H4
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 N20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
END   
HET    CBT             35
HETNAM     CBT N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE
FORMUL      CBT    C15 H13 Cl2 N5

RESIDUE   CBV     35
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      BR     1 C5
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H6     1 C6
END   
HET    CBV             35
HETNAM     CBV 5-BROMOCYTIDINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      CBV    C9 H13 Br1 N3 O8 P1

RESIDUE   CBX      5
CONECT      C      3 O1   O2   H
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H      1 C
CONECT      HO2    1 O2
END   
HET    CBX              5
HETNAM     CBX CARBOXY GROUP
FORMUL      CBX    C1 H2 O2

RESIDUE   CBZ     18
CONECT      C      3 O1   O2   H
CONECT      O1     1 C
CONECT      O2     2 C    C1'
CONECT      C1'    4 O2   C1  H1'1 H1'2
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H      1 C
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CBZ             18
HETNAM     CBZ CARBOBENZOXY GROUP
FORMUL      CBZ    C8 H8 O2

RESIDUE   CC0     81
CONECT      P1     4 OR1  OR2  O10  C8
CONECT      OR1    2 P1   HR1
CONECT      OR2    1 P1
CONECT      O10    2 P1   H10
CONECT      C1     4 N1   C11  C14 HC11
CONECT      N1     3 C1   C3  HN11
CONECT      C0     4 C3   N2   C4  HC01
CONECT      C3     3 N1   C0   O2
CONECT      O2     1 C3
CONECT      N2     3 C0   C12 HN21
CONECT      C4     4 C0   C5  HC41 HC42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C8  HC61
CONECT      C7     3 C5   C9  HC71
CONECT      C8     3 P1   C6   C10
CONECT      C9     3 C7   C10 HC91
CONECT      C10    3 C8   C9   O3
CONECT      O3     2 C10  C28
CONECT      C11    4 C1  H111 H112 H113
CONECT      C12    3 N2   C13  O4
CONECT      C13    4 C12 H131 H132 H133
CONECT      O4     1 C12
CONECT      O5     2 C17  C20
CONECT      C14    3 C1   C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  C27
CONECT      C17    3 O5   C16  C18
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C20    4 O5   C21 H201 H202
CONECT      C21    4 C20  C22  C26 H211
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C21  C25 H261 H262
CONECT      C27    3 C16  N3   O6
CONECT      N3     3 C27 HN31 HN32
CONECT      O6     1 C27
CONECT      C28    4 O3   C29 H281 H282
CONECT      C29    3 C28  O7   O8
CONECT      O7     1 C29
CONECT      O8     2 C29  HXT
xxCONECT      HR1    1 OR1
xxCONECT      H10    1 O10
CONECT     HC11    1 C1
CONECT     HN11    1 N1
CONECT     HC01    1 C0
CONECT     HN21    1 N2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC61    1 C6
CONECT     HC71    1 C7
CONECT     HC91    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HXT    1 O8
END   
HET    CC0             81
HETNAM     CC0 (4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY
HETNAM   2 CC0 -PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-AC
HETNAM   3 CC0 ETIC ACID
FORMUL      CC0    C29 H38 N3 O10 P1

RESIDUE   CC1     86
CONECT      C1     4 N1   C11  C14 HC11
CONECT      N1     3 C1   C2  HN11
CONECT      C2     3 N1   CO   O3
CONECT      CO     4 C2   N2   C4  HCO1
CONECT      N2     3 CO   C12 HN21
CONECT      C12    3 N2   C13  O4
CONECT      C13    4 C12 H131 H132 H133
CONECT      O4     1 C12
CONECT      C4     4 CO   C5  HC41 HC42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C8  HC61
CONECT      C8     3 C6   P2   C10
CONECT      P2     4 C8   OR1  OR2  OR3
CONECT      OR1    2 P2  HR11
CONECT      OR2    1 P2
CONECT      OR3    2 P2  HR31
CONECT      C10    3 C8   P1   C9
CONECT      P1     4 C10  OR4  OR5  OR6
CONECT      OR4    2 P1  HR41
CONECT      OR5    2 P1  HR51
CONECT      OR6    1 P1
CONECT      C9     3 C10  C7  HC91
CONECT      C7     3 C5   C9  HC71
CONECT      O3     1 C2
CONECT      C11    4 C1   C30 H111 H112
CONECT      C30    4 C11  C28 H301 H302
CONECT      C28    4 C30  C31 H281 H282
CONECT      C31    4 C28  C19 H311 H312
CONECT      C19    3 C31  C18  C14
CONECT      C18    3 C19  C17 H181
CONECT      C17    3 C18  O5   C16
CONECT      O5     2 C17  C20
CONECT      C20    4 O5   C21 H201 H202
CONECT      C21    4 C20  C22  C26 H211
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C21  C25 H261 H262
CONECT      C16    3 C17  C15  C27
CONECT      C15    3 C16  C14 H151
CONECT      C14    3 C1   C19  C15
CONECT      C27    3 C16  N3   O6
CONECT      N3     3 C27 HN31 HN32
CONECT      O6     1 C27
CONECT     HC11    1 C1
CONECT     HN11    1 N1
CONECT     HCO1    1 CO
CONECT     HN21    1 N2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC61    1 C6
xxCONECT     HR11    1 OR1
xxCONECT     HR31    1 OR3
xxCONECT     HR41    1 OR4
xxCONECT     HR51    1 OR5
CONECT     HC91    1 C9
CONECT     HC71    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H151    1 C15
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    CC1             86
HETNAM     CC1 {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,
HETNAM   2 CC1 7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHY
HETNAM   3 CC1 L]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID
FORMUL      CC1    C30 H41 N3 O10 P2

RESIDUE   CC3     48
CONECT      O27    1 C26
CONECT      C26    3 O27  C28  N25
CONECT      C28    4 C26  C30  C29  H28
CONECT      C30    4 C28  C29 H301 H302
CONECT      C29    4 C28  C30 H291 H292
CONECT      N25    3 C26  C21 HN25
CONECT      C21    3 N25  C20  C22
CONECT      C20    3 C21  C19  H20
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C20  C24  N18
CONECT      N18    3 C19  C16 HN18
CONECT      C16    3 N18  N15  N17
CONECT      N15    2 C16  C14
CONECT      C14    3 N15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      N17    2 C16  C12
CONECT      C12    3 C13  N17  N11
CONECT      N11    3 C12  C1  HN11
CONECT      C1     3 N11  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C7   C4
CONECT      C7     4 C5   F10  F9   F8
CONECT      F10    1 C7
CONECT      F9     1 C7
CONECT      F8     1 C7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     HN25    1 N25
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN18    1 N18
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     HN11    1 N11
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    CC3             48
HETNAM     CC3 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-
HETNAM   2 CC3 YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
FORMUL      CC3    C21 H18 F3 N5 O1

RESIDUE   CC5     28
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      N9     3 C4   C8   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4' H4'1 H4'2
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2'  HA
CONECT      O3'    2 C3'  HB
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      HA     1 O2'
CONECT      HB     1 O3'
END   
HET    CC5             28
HETNAM     CC5 BETA-D-ERYTHROFURANOSYL-ADENOSINE
FORMUL      CC5    C9 H11 N5 O3

RESIDUE   CCA     44
CONECT      C1     4 O5   H2   H3   H4
CONECT      O5     2 C1   C6
CONECT      C6     3 O5   O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   C10  C29  H9
CONECT      C10    4 C8   N12  C18  H11
CONECT      N12    4 C10  C14  C24  H13
CONECT      C14    4 N12  H15  H16  H17
CONECT      C18    4 C10  C21  H19  H20
CONECT      C21    4 C18  C24  H22  H23
CONECT      C24    4 N12  C21  C26  H25
CONECT      C26    4 C24  C29  H27  H28
CONECT      C29    4 C8   C26  O1   H30
CONECT      O1     2 C29  C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C13
CONECT      C5     3 C4   C7   H6
CONECT      C7     3 C5   C9   H8
CONECT      C9     3 C7   C11  H10
CONECT      C11    3 C9   C13  H12
CONECT      C13    3 C4   C11  H14
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H9     1 C8
CONECT      H11    1 C10
CONECT      H13    1 N12
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H30    1 C29
CONECT      H6     1 C5
CONECT      H8     1 C7
CONECT      H10    1 C9
CONECT      H12    1 C11
CONECT      H14    1 C13
END   
HET    CCA             44
HETSYN     CCA COCAINE
HETNAM     CCA 2-BENZOYLOXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-3-CARB
HETNAM   2 CCA OXYLIC ACID METHYL ESTER
FORMUL      CCA    C17 H22 N1 O4 1+

RESIDUE   CCB     29
CONECT      N1     3 C2   C5   C6
CONECT      C2     3 N1   O3   H2
CONECT      O3     1 C2
CONECT      C5     4 N1   C7   C10  H5
CONECT      C6     4 N1   C20  C22  H6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C5   C9  H101 H102
CONECT      C20    4 C6   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C6   C21 H221 H222
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    CCB             29
HETSYN     CCB N-CYCLOPENTYL-N-CYCLOBUTYLFORMAMIDE
HETNAM     CCB CYCLOBUTYL(CYCLOPENTYL)FORMAMIDE
FORMUL      CCB    C10 H17 N1 O1

RESIDUE   CCC     37
CONECT      PC     4 O1C  O2C  O3'  O2'
CONECT      O1C    1 PC
CONECT      O2C    2 PC  HOC2
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 PC   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 PC   C2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOC2    1 O2C
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CCC             37
HETNAM     CCC CYTIDINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
FORMUL      CCC    C9 H13 N3 O10 P2

RESIDUE   CCE     25
CONECT      N1     4 C2   C8   C9   C10
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   O4  H3C1 H3C2
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   O7   N6
CONECT      O7     1 C5
CONECT      C8     4 N1  H8C1 H8C2 H8C3
CONECT      C9     4 N1  H9C1 H9C2 H9C3
CONECT      C10    4 N1  H101 H102 H103
CONECT      N6     3 C5  H6N1 H6N2
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    CCE             25
HETSYN     CCE CARBAMYL-CHOLINE
HETNAM     CCE 2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM
FORMUL      CCE    C6 H15 N2 O2 1+

RESIDUE   CCG    158
CONECT      OCD    2 CBX  CCC
CONECT      CBC    4 CBA HBC1 HBC2 HBC3
CONECT      CAN    4 CAM  OAS  CAO  HAN
CONECT      CCV    4 SDF HCV1 HCV2 HCV3
CONECT      SDF    2 CCV  SDE
CONECT      SDE    2 SDF  SDD
CONECT      SDD    2 SDE  CCU
CONECT      CCU    4 SDD  CCT HCU1 HCU2
CONECT      CCT    3 CCU  CCS  HCT
CONECT      CCS    3 CCT  CCR  CCN
CONECT      CCR    3 CCS  CCQ  CCG
CONECT      CCQ    3 CCR  NDC  CCP
CONECT      NDC    3 CCQ  CCW HNDC
CONECT      CCW    3 NDC  ODA  ODB
CONECT      ODA    1 CCW
CONECT      ODB    2 CCW  CCX
CONECT      CCX    4 ODB HCX1 HCX2 HCX3
CONECT      CCP    3 CCQ  OCZ  CCO
CONECT      OCZ    1 CCP
CONECT      CCO    4 CCP  CCN HCO1 HCO2
CONECT      CCN    4 CCS  CCO  OCY  CCM
CONECT      OCY    2 CCN HOCY
CONECT      CCM    2 CCN  CCL
CONECT      CCL    2 CCM  CCK
CONECT      CCK    3 CCL  CCJ  HCK
CONECT      CCJ    3 CCK  CCI  HCJ
CONECT      CCI    2 CCJ  CCH
CONECT      CCH    2 CCI  CCG
CONECT      CCG    4 CCR  CCH  OAG  HCG
CONECT      OAG    2 CCG  CAA
CONECT      CAA    4 OAG  CAB  OAK  HAA
CONECT      CAB    4 CAA  CAC  OAH  HAB
CONECT      CAC    4 CAB  OAI  CAD  HAC
CONECT      OAI    2 CAC HOAI
CONECT      OAH    2 CAB  CBV
CONECT      CBV    4 OAH  CBW  OCF  HBV
CONECT      CBW    4 CBV  CBX HBW1 HBW2
CONECT      CBX    4 OCD  CBW  CBY  HBX
CONECT      CCC    4 OCD HCC1 HCC2 HCC3
CONECT      OCF    2 CBV  CBZ
CONECT      CBZ    4 OCF  CBY HBZ1 HBZ2
CONECT      CBY    4 CBX  CBZ  NCE  HBY
CONECT      NCE    3 CBY  CCA HNCE
CONECT      CCA    4 NCE  CCB HCA1 HCA2
CONECT      CCB    4 CCA HCB1 HCB2 HCB3
CONECT      OAK    2 CAA  CAE
CONECT      CAE    4 OAK  CAF  CAD  HAE
CONECT      CAF    4 CAE HAF1 HAF2 HAF3
CONECT      CAD    4 CAC  CAE  NAJ  HAD
CONECT      NAJ    3 CAD  OAR HNAJ
CONECT      OAR    2 NAJ  CAL
CONECT      CAL    4 OAR  CAM  OAT  HAL
CONECT      CAM    4 CAN  CAL HAM1 HAM2
CONECT      OAS    2 CAN HOAS
CONECT      OAT    2 CAL  CAP
CONECT      CAP    4 OAT  CAQ  CAO  HAP
CONECT      CAQ    4 CAP HAQ1 HAQ2 HAQ3
CONECT      CAO    4 CAN  CAP  SAU  HAO
CONECT      SAU    2 CAO  CBB
CONECT      CBB    3 SAU  OBH  CAZ
CONECT      OBH    1 CBB
CONECT      CAZ    3 CBB  CBA  CAY
CONECT      CBA    3 CBC  CAZ  CAV
CONECT      CAV    3 CBA  IBI  CAW
CONECT      IBI    1 CAV
CONECT      CAY    3 CAZ  OBG  CAX
CONECT      OBG    2 CAY  CBE
CONECT      CBE    4 OBG HBE1 HBE2 HBE3
CONECT      CAX    3 CAY  OBF  CAW
CONECT      OBF    2 CAX  CBD
CONECT      CBD    4 OBF HBD1 HBD2 HBD3
CONECT      CAW    3 CAV  CAX  OBQ
CONECT      OBQ    2 CAW  CBJ
CONECT      CBJ    4 OBQ  OBU  CBK  HBJ
CONECT      OBU    2 CBJ  CBN
CONECT      CBN    4 OBU  CBO  CBM  HBN
CONECT      CBO    4 CBN HBO1 HBO2 HBO3
CONECT      CBM    4 CBN  OBT  CBL  HBM
CONECT      OBT    2 CBM HOBT
CONECT      CBL    4 CBM  OBS  CBK  HBL
CONECT      OBS    2 CBL  CBP
CONECT      CBP    4 OBS HBP1 HBP2 HBP3
CONECT      CBK    4 CBJ  CBL  OBR  HBK
CONECT      OBR    2 CBK HOBR
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      HAN    1 CAN
CONECT     HCV1    1 CCV
CONECT     HCV2    1 CCV
CONECT     HCV3    1 CCV
CONECT     HCU1    1 CCU
CONECT     HCU2    1 CCU
CONECT      HCT    1 CCT
CONECT     HNDC    1 NDC
CONECT     HCX1    1 CCX
CONECT     HCX2    1 CCX
CONECT     HCX3    1 CCX
CONECT     HCO1    1 CCO
CONECT     HCO2    1 CCO
CONECT     HOCY    1 OCY
CONECT      HCK    1 CCK
CONECT      HCJ    1 CCJ
CONECT      HCG    1 CCG
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HOAI    1 OAI
CONECT      HBV    1 CBV
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT      HBX    1 CBX
CONECT     HCC1    1 CCC
CONECT     HCC2    1 CCC
CONECT     HCC3    1 CCC
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT      HBY    1 CBY
CONECT     HNCE    1 NCE
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HCB1    1 CCB
CONECT     HCB2    1 CCB
CONECT     HCB3    1 CCB
CONECT      HAE    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT      HAD    1 CAD
CONECT     HNAJ    1 NAJ
CONECT      HAL    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HOAS    1 OAS
CONECT      HAP    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAQ3    1 CAQ
CONECT      HAO    1 CAO
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBE3    1 CBE
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBD3    1 CBD
CONECT      HBJ    1 CBJ
CONECT      HBN    1 CBN
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HBO3    1 CBO
CONECT      HBM    1 CBM
CONECT     HOBT    1 OBT
CONECT      HBL    1 CBL
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBP3    1 CBP
CONECT      HBK    1 CBK
CONECT     HOBR    1 OBR
END   
HET    CCG            158
HETSYN     CCG S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5
HETSYN   2 CCG -(ETHYLAMINO)-4-METHOXYTETRAHYDRO-2H-PYRAN-2-YL]OXY}-4-
HETSYN   3 CCG HYDROXY-6-{[(2S,9R,13R)-9-HYDROXY-12-[(METHOXYCARBONYL)
HETSYN   4 CCG AMINO]-13-[2-(METHYLTRISULFANYL)ETHYL]-11-OXOBICYCLO[7.
HETSYN   5 CCG 3.1]TRIDEC-1(12)-ENE-3,7-DIYN-2-YL]OXY}-2-METHYLTETRAHY
HETSYN   6 CCG DRO-2H-PYRAN-3-YL]AMINO}OXY)-4-HYDROXY-2-METHYLTETRAHYD
HETSYN   7 CCG RO-2H-PYRAN-3-YL] 4-{[(2S,3R,4R,5S,6S)-3,5-DIHYDROXY-4-
HETSYN   8 CCG METHOXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-3-IODO-5,
HETSYN   9 CCG 6-DIMETHOXY-2-METHYLBENZENECARBOTHIOATE'
HETNAM     CCG CALICHEAMICIN GAMMA-1
FORMUL      CCG    C55 H74 I1 N3 O21 S4

RESIDUE   CCH     73
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA HO1A
CONECT      O2A    1 CGA
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  OBB  HAB
CONECT      OBB    1 CAB
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD HO1D
CONECT      O2D    1 CGD
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT     HO1A    1 O1A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT     HO1D    1 O1D
END   
HET    CCH             73
HETSYN     CCH CLOROCRUORO HEM
HETNAM     CCH [7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-POR
HETNAM   2 CCH PHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON
FORMUL      CCH    C33 H30 Fe1 N4 O5

RESIDUE   CCI    120
CONECT      C1D    4 C2D  OCD  OD   H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  OD   H5D
CONECT      C6D    4 C5D H6D1 H6D2 H6D3
CONECT      OCD    2 C1D  C4C
CONECT      O2D    2 C2D HOD2
CONECT      O3D    2 C3D  C7D
CONECT      O4D    2 C4D HOD4
CONECT      OD     2 C1D  C5D
CONECT      C7D    4 O3D H7D1 H7D2 H7D3
CONECT      C3C    3 C4C  C2C  I
CONECT      C4C    3 OCD  C3C  C5C
CONECT      C5C    3 C4C  C6C  O5C
CONECT      C6C    3 C5C  C1C  O6C
CONECT      C1C    3 C6C  C2C  CBC
CONECT      C2C    3 C3C  C1C  C7C
CONECT      I      1 C3C
CONECT      O5C    2 C5C  C8C
CONECT      C8C    4 O5C H8C1 H8C2 H8C3
CONECT      O6C    2 C6C  C9C
CONECT      C9C    4 O6C H9C1 H9C2 H9C3
CONECT      C7C    4 C2C H7C1 H7C2 H7C3
CONECT      CBC    3 C1C  OBC  SBC
CONECT      OBC    1 CBC
CONECT      SBC    2 CBC  C4B
CONECT      C1B    4 C2B  OAB  OB   H1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 SBC  C3B  C5B  H4B
CONECT      C5B    4 C4B  C6B  OB   H5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      OAB    2 C1B  NAB
CONECT      O3B    2 C3B HOB3
CONECT      OB     2 C1B  C5B
CONECT      C1A    4 C2A  ORA  OA   H1A
CONECT      C2A    4 C1A  C3A  OEA  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  NAB  H4A
CONECT      C5A    4 C4A  C6A  OA   H5A
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      ORA    2 C1A  CAN
CONECT      OEA    2 C2A  C1E
CONECT      O3A    2 C3A HOA3
CONECT      NAB    3 OAB  C4A  HAB
CONECT      OA     2 C1A  C5A
CONECT      CAN    4 ORA HAN1 HAN2 HAN3
CONECT      C1E    4 OEA  C2E  OE   H1E
CONECT      C2E    4 C1E  C3E H2E1 H2E2
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 C3E  C5E  N4E  H4E
CONECT      C5E    4 C4E  OE  H5E1 H5E2
CONECT      O3E    2 C3E  C6E
CONECT      C6E    4 O3E H6E1 H6E2 H6E3
CONECT      N4E    3 C4E  C7E HNE2
CONECT      C7E    4 N4E  C8E H7E1 H7E2
CONECT      C8E    4 C7E H8E1 H8E2 H8E3
CONECT      OE     2 C1E  C5E
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     H6D3    1 C6D
CONECT     HOD2    1 O2D
CONECT     HOD4    1 O4D
CONECT     H7D1    1 C7D
CONECT     H7D2    1 C7D
CONECT     H7D3    1 C7D
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
CONECT     H8C3    1 C8C
CONECT     H9C1    1 C9C
CONECT     H9C2    1 C9C
CONECT     H9C3    1 C9C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT     H7C3    1 C7C
CONECT      H1B    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     HOB3    1 O3B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     HOA3    1 O3A
CONECT      HAB    1 NAB
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      H1E    1 C1E
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT     H5E1    1 C5E
CONECT     H5E2    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     H6E3    1 C6E
CONECT     HNE2    1 N4E
CONECT     H7E1    1 C7E
CONECT     H7E2    1 C7E
CONECT     H8E1    1 C8E
CONECT     H8E2    1 C8E
CONECT     H8E3    1 C8E
END   
HET    CCI            120
HETNAM     CCI CALICHEAMICIN GAMMA-1-I
FORMUL      CCI    C38 H61 I1 N2 O17 S1

RESIDUE   CCM     21
CONECT      CH2    4 CA  HH21 HH22 HH23
CONECT      CA     4 CH2  CB1  CB2  C
CONECT      CB1    4 CA   CG1 HB11 HB12
CONECT      CB2    4 CA   CG2 HB21 HB22
CONECT      CG1    4 CB1  CG2 HG11 HG12
CONECT      CG2    4 CB2  CG1 HG21 HG22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HXT    1 OXT
END   
HET    CCM             21
HETNAM     CCM 1-METHYL-1-CARBOXY-CYCLOPENTANE
FORMUL      CCM    C7 H12 O2

RESIDUE   CCN      6
CONECT      N      1 C1
CONECT      C1     2 N    C2
CONECT      C2     4 C1   H21  H22  H23
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    CCN              6
HETNAM     CCN ACETONITRILE
FORMUL      CCN    C2 H3 N1

RESIDUE   CCO     24
CONECT      C1     3 C2   C6   C1A
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   CL5
CONECT      C6     3 C1   C5   HC6
CONECT      CL5    1 C5
CONECT      O1     2 C2A  N2
CONECT      C2A    3 O1   S3   N3
CONECT      S3     2 C2A  C1B
CONECT      N3     2 C2A  C1A
CONECT      C1A    3 C1   N3   N2
CONECT      N2     2 O1   C1A
CONECT      C1B    4 S3   C   H1B1 H1B2
CONECT      C      3 C1B  O2   O3
CONECT      O2     2 C    HO2
CONECT      O3     1 C
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT      HO2    1 O2
END   
HET    CCO             24
HETNAM     CCO CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL
FORMUL      CCO    C10 H7 Cl1 N2 O3 S1

RESIDUE   CCP     19
CONECT      P      4 O1P  O2P  O3P  C1
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C1     4 P    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    CCP             19
HETNAM     CCP BUTYLPHOSPHONATE
FORMUL      CCP    C4 H11 O3 P1

RESIDUE   CCQ    107
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   S1P
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     4 C4   C5C  C5B  C5A
CONECT      C5C    4 N5  H5C1 H5C2 H5C3
CONECT      C5B    4 N5  H5B1 H5B2 H5B3
CONECT      C5A    4 N5  H5A1 H5A2 H5A3
CONECT      O3     2 C3   HO3
CONECT      S1P    2 C1   C2P
CONECT      C2P    4 S1P  C3P  H11  H12
CONECT      C3P    4 C2P  N4P  H31  H32
CONECT      N4P    3 C3P  C5P  HN4
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6P    4 C5P  C7P  H61  H62
CONECT      C7P    4 C6P  N8P  H71  H72
CONECT      N8P    3 C7P  C9P  HN8
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  H10
CONECT      OAP    2 CAP  H1
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CCP    4 CBP  O6A H121 H122
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    1 P2A
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5D
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O5D    2 P1A  C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  C3D  O4D  H4'
CONECT      C3D    4 C4D  O3D  C2D  H3'
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      O7A    1 P3D
CONECT      O8A    2 P3D  HO8
CONECT      O9A    2 P3D  HO9
CONECT      C2D    4 C3D  O2D  C1D  H2'
CONECT      O2D    2 C2D  H4
CONECT      C1D    4 C2D  O4D  N9A  H1'
CONECT      O4D    2 C4D  C1D
CONECT      N9A    3 C1D  C4A  C8A
CONECT      C4A    3 N9A  C5X  N3A
CONECT      C5X    3 C4A  N7A  C6A
CONECT      N7A    2 C5X  C8A
CONECT      C8A    3 N9A  N7A  H8
CONECT      C6A    3 C5X  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C4A  C2A
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H5C3    1 C5C
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5B3    1 C5B
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      HO3    1 O3
CONECT      H11    1 C2P
CONECT      H12    1 C2P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      HN4    1 N4P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      HN8    1 N8P
CONECT      H10    1 CAP
CONECT      H1     1 OAP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H121    1 CCP
CONECT     H122    1 CCP
xxCONECT      HO2    1 O2A
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4'    1 C4D
CONECT      H3'    1 C3D
xxCONECT      HO8    1 O8A
xxCONECT      HO9    1 O9A
CONECT      H2'    1 C2D
CONECT      H4     1 O2D
CONECT      H1'    1 C1D
CONECT      H8     1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H2     1 C2A
END   
HET    CCQ            107
HETSYN     CCQ O5'-(4-(3-{2-[2-((R)-3-HYDROXY-4-(TRIMETHYLAMMONIO)-1-O
HETSYN   2 CCQ XO-BUTYL)SULFANYL-ETHYLCARBAMOYL]-ETHYLCARBAMOYL}-(R)-3
HETSYN   3 CCQ -HYDROXY-2,2-DIMETHYL-PROPYL)-1-HYDROXY-3-OXIDO-1,3-DIO
HETSYN   4 CCQ XO-2,4-DIOXA-1,3-DIPHOSPHABUT-1-YL) 3'-PHOSPHO-ADENOSIN
HETSYN   5 CCQ E
HETNAM     CCQ L-CARNITINYL-COA INNER SALT
FORMUL      CCQ    C28 H49 N8 O18 P3 S1

RESIDUE   CCR     81
CONECT      C51    3 C52  C56  C44
CONECT      C52    3 C51  C53 H521
CONECT      C53    3 C52  C54 H531
CONECT      C55    3 C56  C54 H551
CONECT      C56    3 C51  C55 H561
CONECT      C54    3 C53  C55  C57
CONECT      C57    3 C54  N58  N59
CONECT      N58    3 C57 H581 H582
CONECT      N59    2 C57 H591
CONECT      C44    4 C51  C41 H441 H442
CONECT      C41    4 C44  N40  C42 H411
CONECT      N40    3 C41  C35 H401
CONECT      C42    3 C41  O43  N60
CONECT      O43    1 C42
CONECT      N60    3 C42  C61  C65
CONECT      C61    4 N60  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    4 C62  C64 H631 H632
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 N60  C64 H651 H652
CONECT      N23    3 S20  C30 H231
CONECT      S20    4 N23  O21  O22  C11
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C11    3 S20  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  O11
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C11  C15  C10
CONECT      C17    4 C12 H171 H172 H173
CONECT      C18    4 C13 H181 H182 H183
CONECT      C10    4 C16 H101 H102 H103
CONECT      O11    2 C14  C19
CONECT      C19    4 O11 H191 H192 H193
CONECT      C30    4 N23  C31  C35 H301
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32 H341
CONECT      C35    3 N40  C30  O36
CONECT      O36    1 C35
CONECT     H521    1 C52
CONECT     H531    1 C53
CONECT     H551    1 C55
CONECT     H561    1 C56
CONECT     H581    1 N58
CONECT     H582    1 N58
CONECT     H591    1 N59
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H411    1 C41
CONECT     H401    1 N40
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H231    1 N23
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
xxCONECT     H341    1 O34
END   
HET    CCR             81
HETSYN     CCR CRC200 (CHIRON-BEHRING)
HETNAM     CCR [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPAR
HETNAM   2 CCR TYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE
FORMUL      CCR    C29 H39 N5 O7 S1

RESIDUE   CCS     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD2  HD3
CONECT      CE     3 CD   OZ1  OZ2
CONECT      OZ1    1 CE
CONECT      OZ2    2 CE   HZ2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HZ2    1 OZ2
CONECT      HXT    1 OXT
END   
HET    CCS             20
HETNAM     CCS CARBOXYMETHYLATED CYSTEINE
FORMUL      CCS    C5 H9 N1 O4 S1

RESIDUE   CCT     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   S11  C14
CONECT      C8     3 C7   C9   N17
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   S11
CONECT      S11    2 C7   C10
CONECT      C12    2 C2   N13
CONECT      N13    1 C12
CONECT      C14    3 C7   O15  O16
CONECT      O15    2 C14  H15
CONECT      O16    1 C14
CONECT      N17    3 C8   S18  H17
CONECT      S18    4 N17  C20  O26  O27
CONECT      C19    3 C20  C24  C25
CONECT      C20    3 S18  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C19 H251 H252 H253
CONECT      O26    1 S18
CONECT      O27    1 S18
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
xxCONECT      H15    1 O15
CONECT      H17    1 N17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    CCT             41
HETNAM     CCT 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}TH
HETNAM   2 CCT IOPHENE-2-CARBOXYLIC ACID
FORMUL      CCT    C19 H14 N2 O4 S2

RESIDUE   CCU     16
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 O4   O3   C5
CONECT      O4     1 C6
CONECT      O3     2 C6   HO3
CONECT      C5     3 C4   C6   H5
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      HO2    1 O2
END   
HET    CCU             16
HETSYN     CCU CIS,CIS-MUCONIC ACID
HETNAM     CCU (2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID
FORMUL      CCU    C6 H6 O4

RESIDUE   CCV     29
CONECT      N1     3 C1   C5   H1
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      N2     3 C1   C2   H2
CONECT      C1     3 N1   O1   N2
CONECT      C2     3 O2   N2   C3
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H43  H42  H41
CONECT      C5     3 N1   C3   C11
CONECT      C11    4 C5   C12 H112 H111
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12  O3  H132 H131
CONECT      C14    4 C12  O4  H142 H141
CONECT      O3     2 C13  H3
CONECT      O4     2 C14  H4
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H43    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT      H12    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H3     1 O3
CONECT      H4     1 O4
END   
HET    CCV             29
HETSYN     CCV 6-(DIHYDROXY-ISOBUTYL)-THYMINE
HETNAM     CCV 6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3
HETNAM   2 CCV H)-PYRIMIDINEDIONE
FORMUL      CCV    C9 H14 N2 O4

RESIDUE   CCY     41
CONECT      C1     4 N2   N3   CA1  H1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CA1  SG  HB11 HB12
CONECT      SG     2 CB1  HSG
CONECT      CB2    4 CA2  CG  HB21 HB22
CONECT      CG     3 CB2  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HO
CONECT      OXT    2 C3   HXT
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HSG    1 SG
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HO     1 OH
CONECT      HXT    1 OXT
END   
HET    CCY             41
HETNAM     CCY 2-(1-AMINO-2-MERCAPTO-ETHYL)-5-(4-HYDROXY-BENZYL)-3-(ET
HETNAM   2 CCY HANOYL)-3,5-DIHYDRO-IMIDAZOL-4-ONE
FORMUL      CCY    C14 H19 N3 O4 S1

RESIDUE    CD      1
END   
HET    CD               1
HETNAM     CD  CADMIUM ION
FORMUL      CD     Cd1 2+

RESIDUE   CD1      4
CONECT      CD     1 O1
CONECT      O1     3 CD  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    CD1              4
HETNAM     CD1 CADMIUM ION, 1 WATER COORDINATED
FORMUL      CD1    Cd1 H2 O1 2+

RESIDUE   CD3     10
CONECT      CD     3 O1   O2   O3
CONECT      O1     3 CD  HO11 HO12
CONECT      O2     3 CD  HO21 HO22
CONECT      O3     3 CD  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    CD3             10
HETNAM     CD3 CADMIUM ION, 3 WATERS COORDINATED
FORMUL      CD3    Cd1 H6 O3 2+

RESIDUE   CD5     16
CONECT      O1     3 CD  HO11 HO12
CONECT      O2     3 CD  HO21 HO22
CONECT      O3     3 CD  HO31 HO32
CONECT      O4     3 CD  HO41 HO42
CONECT      O5     3 CD  HO51 HO52
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
END   
HET    CD5             16
HETNAM     CD5 CADMIUM ION, 5 WATERS COORDINATED
FORMUL      CD5    Cd1 H10 O5 2+

RESIDUE   CDA     50
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C11    4 C2   C12  F13  F1
CONECT      C12    4 C11  N18 H121 H122
CONECT      F13    1 C11
CONECT      F1     1 C11
CONECT      N18    3 C12  C21  H18
CONECT      C21    3 N18  C22  N26
CONECT      C22    3 C21  N23  O28
CONECT      N23    3 C22  C24  C33
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C21  C25
CONECT      O28    1 C22
CONECT      C29    4 C24 H291 H292 H293
CONECT      C33    4 N23  C34 H331 H332
CONECT      C34    3 C33  N37  O38
CONECT      N37    3 C34  C39  H37
CONECT      O38    1 C34
CONECT      C39    4 N37  C40 H391 H392
CONECT      C40    3 C39  C43  N46
CONECT      C43    3 C40  C44  F47
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C50  H45
CONECT      N46    2 C40  C50
CONECT      F47    1 C43
CONECT      C50    3 C45  N46  H50
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H18    1 N18
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 N37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H50    1 C50
END   
HET    CDA             50
HETNAM     CDA 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO
HETNAM   2 CDA }-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHY
HETNAM   3 CDA L]ACETAMIDE
FORMUL      CDA    C20 H19 F3 N6 O2

RESIDUE   CDB     55
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C11    4 C2   C12  F13  F1
CONECT      C12    4 C11  N18 H121 H122
CONECT      F13    1 C11
CONECT      F1     1 C11
CONECT      N18    3 C12  C21  H18
CONECT      C21    3 N18  C22  N26
CONECT      C22    3 C21  N23  O28
CONECT      N23    3 C22  C24  C33
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  N26  H25
CONECT      N26    3 C21  C25  H26
CONECT      O28    1 C22
CONECT      C29    4 C24 H291 H292 H293
CONECT      C33    4 N23  C34 H331 H332
CONECT      C34    3 C33  N37  O38
CONECT      N37    3 C34  C39  H37
CONECT      O38    1 C34
CONECT      C39    4 N37  C40 H391 H392
CONECT      C40    3 C39  C43  N46
CONECT      C43    3 C40  C44  F47
CONECT      C44    3 C43  C45  C1
CONECT      C45    3 C44  C50  H45
CONECT      N46    2 C40  C50
CONECT      F47    1 C43
CONECT      C50    3 C45  N46  H50
CONECT      C1     4 C44  H11  H12  H13
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H18    1 N18
CONECT      H25    1 C25
CONECT      H26    1 N26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 N37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H45    1 C45
CONECT      H50    1 C50
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    CDB             55
HETNAM     CDB 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO
HETNAM   2 CDB }-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDI
HETNAM   3 CDB NYL)METHYL]ACETAMIDE
FORMUL      CDB    C21 H23 F3 N6 O2 2+

RESIDUE   CDC     57
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H3T
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   C14
CONECT      O2B    1 PB
CONECT      O3B    1 PB
CONECT      C14    4 O1B  C15 H141 H142
CONECT      C15    4 C14  N11 H151 H152
CONECT      N11    4 C15  C16  C17  C18
CONECT      C16    4 N11 H161 H162 H163
CONECT      C17    4 N11 H171 H172 H173
CONECT      C18    4 N11 H181 H182 H183
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H3T    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    CDC             57
HETNAM     CDC [2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONI
HETNAM   2 CDC UM
FORMUL      CDC    C14 H26 N4 O11 P2

RESIDUE   CDD     49
CONECT      C1     3 N2   C6   H1
CONECT      N2     3 C1   C3   O1
CONECT      C3     3 N2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C3   C12  F13  F14
CONECT      C12    4 C11  N15 H121 H122
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      N15    3 C12  C18  H15
CONECT      C18    3 N15  C19  N23
CONECT      C19    3 C18  N20  O42
CONECT      N20    3 C19  C21  C24
CONECT      C21    3 N20  C22 CL43
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      C24    4 N20  C25 H241 H242
CONECT      C25    3 C24  N28  O44
CONECT      N28    3 C25  C29  H28
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    3 C29  C33  C37
CONECT      C33    3 C30  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C2   H35
CONECT      C2     3 C35  C37  H2
CONECT      C37    3 C30  C2   F1
CONECT      O42    1 C19
CONECT     CL43    1 C21
CONECT      O44    1 C25
CONECT      F1     1 C37
CONECT      O1     1 N2
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 N15
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H2     1 C2
END   
HET    CDD             49
HETNAM     CDD 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETH
HETNAM   2 CDD YL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)MET
HETNAM   3 CDD HYL]ACETAMIDE
FORMUL      CDD    C20 H17 Cl1 F3 N5 O3

RESIDUE   CDE     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      4 CA   HC1  HC2  HC3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    CDE             19
HETNAM     CDE 1,2-DIMETHYL-PROPYLAMINE
FORMUL      CDE    C5 H13 N1

RESIDUE   CDF     40
CONECT      O3B    2 PB   HO3
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   HO2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO1
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      HO1    1 O2A
xxCONECT      HO2    1 O2B
xxCONECT      HO3    1 O3B
END   
HET    CDF             40
HETNAM     CDF CYTIDINE-5'-DIPHOSPHATE
FORMUL      CDF    C9 H15 N3 O11 P2

RESIDUE   CDG     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     4 C8   C9   O4   O6
CONECT      C8     3 C7   O8A  O8B
CONECT      C9     4 C7  H9C1 H9C2 H9C3
CONECT      O1     2 C1   C10
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   C7
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   C7
CONECT      O8A    2 C8   H8A
CONECT      O8B    1 C8
CONECT      C10    4 O1  H101 H102 H103
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      H8A    1 O8A
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CDG             34
HETNAM     CDG METHYL 4,6-O-[(1R)-1-CARBOXYETHYLIDENE]-BETA-D-GALACTOP
HETNAM   2 CDG YRANOSIDE
FORMUL      CDG    C10 H16 O8

RESIDUE   CDH     47
CONECT      O43    1 C31
CONECT      C31    3 O43  O42  C30
CONECT      O42    2 C31  H42
CONECT      C30    4 C31  C32  N29  H30
CONECT      C32    3 C30  C37  C33
CONECT      C37    3 C32 H371 H372
CONECT      C33    4 C32 H331 H332 H333
CONECT      N29    3 C30  C13  H29
CONECT      C13    3 N29  O18  C12
CONECT      O18    1 C13
CONECT      C12    4 C13  C16  N30 H121
CONECT      C16    4 C12  S   H161 H162
CONECT      S      2 C16  HS
CONECT      N30    3 C12  C25 H30N
CONECT      C25    3 N30  O25  C24
CONECT      O25    1 C25
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  N31  C20 H211
CONECT      N31    3 C21 H311 H312
CONECT      C20    3 C21  O20  O21
CONECT      O20    1 C20
CONECT      O21    2 C20  H21
CONECT      H42    1 O42
CONECT      H30    1 C30
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H29    1 N29
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HS     1 S
CONECT     H30N    1 N30
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H311    1 N31
CONECT     H312    1 N31
xxCONECT      H21    1 O21
END   
HET    CDH             47
HETNAM     CDH D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE
FORMUL      CDH    C14 H23 N3 O6 S1

RESIDUE   CDI     28
CONECT      C4     4 C3   O2  HC41 HC42
CONECT      C3     4 C4   OB4  C2   C5
CONECT      OB4    2 C3   PB
CONECT      PB     4 OB4  OB2  OB3  OB1
CONECT      OB2    2 PB  HB2O
CONECT      OB3    1 PB
CONECT      PA     4 OA3  OA1  OA2  OB1
CONECT      OA3    2 PA   C1
CONECT      OA1    2 PA  HA1O
CONECT      OA2    1 PA
CONECT      C1     4 OA3  C2  HC11 HC12
CONECT      C2     4 C3   C1   O1   HC2
CONECT      O1     2 C2   HO1
CONECT      C5     4 C3  HC51 HC52 HC53
CONECT      O2     2 C4   HO2
CONECT      OB1    2 PB   PA
CONECT     HC41    1 C4
CONECT     HC42    1 C4
xxCONECT     HB2O    1 OB2
xxCONECT     HA1O    1 OA1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT      HO1    1 O1
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC53    1 C5
CONECT      HO2    1 O2
END   
HET    CDI             28
HETNAM     CDI 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE
FORMUL      CDI    C5 H12 O9 P2

RESIDUE   CDL    256
CONECT      C1     4 O1   CA2  CB2  H1
CONECT      O1     2 C1  H1O1
CONECT      CA2    4 C1   OA2 HA22 HA21
CONECT      OA2    2 CA2  PA1
CONECT      PA1    4 OA2  OA3  OA4  OA5
CONECT      OA3    1 PA1
CONECT      OA4    1 PA1
CONECT      OA5    2 PA1  CA3
CONECT      CA3    4 OA5  CA4 HA32 HA31
CONECT      CA4    4 CA3  OA6  CA6  HA4
CONECT      OA6    2 CA4  CA5
CONECT      CA5    3 OA6  OA7  C11
CONECT      OA7    1 CA5
CONECT      C11    4 CA5  C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C18  C20 H192 H191
CONECT      C20    4 C19  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24 H232 H231
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    4 C24  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26 H273 H272 H271
CONECT      CA6    4 CA4  OA8 HA62 HA61
CONECT      OA8    2 CA6  CA7
CONECT      CA7    3 OA8  OA9  C31
CONECT      OA9    1 CA7
CONECT      C31    4 CA7  C32 H312 H311
CONECT      C32    4 C31  C33 H322 H321
CONECT      C33    4 C32  C34 H332 H331
CONECT      C34    4 C33  C35 H342 H341
CONECT      C35    4 C34  C36 H352 H351
CONECT      C36    4 C35  C37 H362 H361
CONECT      C37    4 C36  C38 H372 H371
CONECT      C38    4 C37  C39 H382 H381
CONECT      C39    4 C38  C40 H392 H391
CONECT      C40    4 C39  C41 H402 H401
CONECT      C41    4 C40  C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43  C45 H442 H441
CONECT      C45    4 C44  C46 H452 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46 H473 H472 H471
CONECT      CB2    4 C1   OB2 HB22 HB21
CONECT      OB2    2 CB2  PB2
CONECT      PB2    4 OB2  OB3  OB4  OB5
CONECT      OB3    1 PB2
CONECT      OB4    1 PB2
CONECT      OB5    2 PB2  CB3
CONECT      CB3    4 OB5  CB4 HB32 HB31
CONECT      CB4    4 CB3  OB6  CB6  HB4
CONECT      OB6    2 CB4  CB5
CONECT      CB5    3 OB6  OB7  C51
CONECT      OB7    1 CB5
CONECT      C51    4 CB5  C52 H512 H511
CONECT      C52    4 C51  C53 H522 H521
CONECT      C53    4 C52  C54 H532 H531
CONECT      C54    4 C53  C55 H542 H541
CONECT      C55    4 C54  C56 H552 H551
CONECT      C56    4 C55  C57 H562 H561
CONECT      C57    4 C56  C58 H572 H571
CONECT      C58    4 C57  C59 H582 H581
CONECT      C59    4 C58  C60 H592 H591
CONECT      C60    4 C59  C61 H602 H601
CONECT      C61    4 C60  C62 H612 H611
CONECT      C62    4 C61  C63 H622 H621
CONECT      C63    4 C62  C64 H632 H631
CONECT      C64    4 C63  C65 H642 H641
CONECT      C65    4 C64  C66 H652 H651
CONECT      C66    4 C65  C67 H662 H661
CONECT      C67    4 C66 H673 H672 H671
CONECT      CB6    4 CB4  OB8 HB62 HB61
CONECT      OB8    2 CB6  CB7
CONECT      CB7    3 OB8  OB9  C71
CONECT      OB9    1 CB7
CONECT      C71    4 CB7  C72 H712 H711
CONECT      C72    4 C71  C73 H722 H721
CONECT      C73    4 C72  C74 H732 H731
CONECT      C74    4 C73  C75 H742 H741
CONECT      C75    4 C74  C76 H752 H751
CONECT      C76    4 C75  C77 H762 H761
CONECT      C77    4 C76  C78 H772 H771
CONECT      C78    4 C77  C79 H782 H781
CONECT      C79    4 C78  C80 H792 H791
CONECT      C80    4 C79  C81 H802 H801
CONECT      C81    4 C80  C82 H812 H811
CONECT      C82    4 C81  C83 H822 H821
CONECT      C83    4 C82  C84 H832 H831
CONECT      C84    4 C83  C85 H842 H841
CONECT      C85    4 C84  C86 H852 H851
CONECT      C86    4 C85  C87 H862 H861
CONECT      C87    4 C86 H873 H872 H871
CONECT      H1     1 C1
CONECT     H1O1    1 O1
CONECT     HA22    1 CA2
CONECT     HA21    1 CA2
CONECT     HA32    1 CA3
CONECT     HA31    1 CA3
CONECT      HA4    1 CA4
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H273    1 C27
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     HA62    1 CA6
CONECT     HA61    1 CA6
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H473    1 C47
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT     HB22    1 CB2
CONECT     HB21    1 CB2
CONECT     HB32    1 CB3
CONECT     HB31    1 CB3
CONECT      HB4    1 CB4
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT     H542    1 C54
CONECT     H541    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT     H562    1 C56
CONECT     H561    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT     H582    1 C58
CONECT     H581    1 C58
CONECT     H592    1 C59
CONECT     H591    1 C59
CONECT     H602    1 C60
CONECT     H601    1 C60
CONECT     H612    1 C61
CONECT     H611    1 C61
CONECT     H622    1 C62
CONECT     H621    1 C62
CONECT     H632    1 C63
CONECT     H631    1 C63
CONECT     H642    1 C64
CONECT     H641    1 C64
CONECT     H652    1 C65
CONECT     H651    1 C65
CONECT     H662    1 C66
CONECT     H661    1 C66
CONECT     H673    1 C67
CONECT     H672    1 C67
CONECT     H671    1 C67
CONECT     HB62    1 CB6
CONECT     HB61    1 CB6
CONECT     H712    1 C71
CONECT     H711    1 C71
CONECT     H722    1 C72
CONECT     H721    1 C72
CONECT     H732    1 C73
CONECT     H731    1 C73
CONECT     H742    1 C74
CONECT     H741    1 C74
CONECT     H752    1 C75
CONECT     H751    1 C75
CONECT     H762    1 C76
CONECT     H761    1 C76
CONECT     H772    1 C77
CONECT     H771    1 C77
CONECT     H782    1 C78
CONECT     H781    1 C78
CONECT     H792    1 C79
CONECT     H791    1 C79
CONECT     H802    1 C80
CONECT     H801    1 C80
CONECT     H812    1 C81
CONECT     H811    1 C81
CONECT     H822    1 C82
CONECT     H821    1 C82
CONECT     H832    1 C83
CONECT     H831    1 C83
CONECT     H842    1 C84
CONECT     H841    1 C84
CONECT     H852    1 C85
CONECT     H851    1 C85
CONECT     H862    1 C86
CONECT     H861    1 C86
CONECT     H873    1 C87
CONECT     H872    1 C87
CONECT     H871    1 C87
END   
HET    CDL            256
HETSYN     CDL DIPHOSPHATIDYL GLYCEROL; BIS-(1,2-DIACYL-SN-GLYCERO-3-P
HETSYN   2 CDL HOSPHO)-1',3'-SN-GLYCEROL
HETNAM     CDL CARDIOLIPIN
FORMUL      CDL    C81 H156 O17 P2 2-

RESIDUE   CDM     58
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H3T
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   C1M
CONECT      C1M    4 O3B  C2M H1M1 H1M2
CONECT      C2M    4 C1M  O2M  C3M H2M1
CONECT      O2M    2 C2M H2M2
CONECT      C3M    4 C2M  C4M  C5M  O3M
CONECT      C4M    4 C3M  O4M H4M1 H4M2
CONECT      C5M    4 C3M H5M1 H5M2 H5M3
CONECT      O3M    2 C3M  H3M
CONECT      O4M    2 C4M  H4M
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H3T    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H2M1    1 C2M
CONECT     H2M2    1 O2M
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H3M    1 O3M
CONECT      H4M    1 O4M
END   
HET    CDM             58
HETNAM     CDM 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL
FORMUL      CDM    C14 H25 N3 O14 P2

RESIDUE   CDN    197
CONECT      PB2    4 OB5  OB2  OB3  OB4
CONECT      O1     2 C1  HO11
CONECT      OB5    2 PB2  CB3
CONECT      OB2    2 PB2  CB2
CONECT      OB3    2 PB2 HB31
CONECT      OB4    1 PB2
CONECT      CB2    4 OB2  C1  HB21 HB22
CONECT      C1     4 O1   CB2  CA2 HC11
CONECT      CB3    4 OB5  CB4 HB32 HB33
CONECT      CB4    4 CB3  CB6  OB6 HB41
CONECT      CB6    4 CB4  OB8 HB61 HB62
CONECT      OB8    2 CB6  CB7
CONECT      OB9    2 CB7 HB91
CONECT      CB7    4 OB8  OB9  C71 HB71
CONECT      C71    4 CB7  C72 H711 H712
CONECT      C72    4 C71  C73 H721 H722
CONECT      C73    4 C72  C74 H731 H732
CONECT      C74    4 C73  C75 H741 H742
CONECT      C75    4 C74 H751 H752 H753
CONECT      OB6    2 CB4  CB5
CONECT      OB7    2 CB5 HB7O
CONECT      CB5    4 OB6  OB7  C51 HB51
CONECT      C51    4 CB5  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C54  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59 H581 H582
CONECT      C59    4 C58  C60 H591 H592
CONECT      C60    4 C59  C61 H601 H602
CONECT      C61    4 C60  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    4 C62  C64 H631 H632
CONECT      C64    4 C63 H641 H642 H643
CONECT      PA1    4 OA5  OA2  OA4  OA3
CONECT      OA5    2 PA1  CA3
CONECT      OA2    2 PA1  CA2
CONECT      OA4    1 PA1
CONECT      OA3    2 PA1 HA3O
CONECT      CA2    4 C1   OA2 HA21 HA22
CONECT      CA3    4 OA5  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA6  OA6 HA41
CONECT      CA6    4 CA4  OA8 HA61 HA62
CONECT      OA8    2 CA6  CA7
CONECT      OA9    2 CA7 HA91
CONECT      CA7    4 OA8  OA9  C31 HA71
CONECT      C31    4 CA7  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41 H421 H422 H423
CONECT      OA6    2 CA4  CA5
CONECT      OA7    2 CA5 HA7O
CONECT      CA5    4 OA6  OA7  C11 HA51
CONECT      C11    4 CA5  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT     HO11    1 O1
xxCONECT     HB31    1 OB3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HC11    1 C1
CONECT     HB32    1 CB3
CONECT     HB33    1 CB3
CONECT     HB41    1 CB4
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HB91    1 OB9
CONECT     HB71    1 CB7
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H753    1 C75
CONECT     HB7O    1 OB7
CONECT     HB51    1 CB5
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
xxCONECT     HA3O    1 OA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA41    1 CA4
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA91    1 OA9
CONECT     HA71    1 CA7
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     HA7O    1 OA7
CONECT     HA51    1 CA5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    CDN            197
HETNAM     CDN CARDIOLIPIN
FORMUL      CDN    C58 H120 O17 P2

RESIDUE   CDO     65
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   C8
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   N11  H71  H72
CONECT      C8     3 C2   N9   N10
CONECT      N9     2 C8   HN9
CONECT      N10    3 C8  H101 H102
CONECT      N11    3 C7   C12  H11
CONECT      C12    3 N11  C13  O14
CONECT      C13    4 C12  C15  N18  H13
CONECT      O14    1 C12
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C13  C17  C19
CONECT      C19    3 N18  C20  O21
CONECT      C20    4 C19  N22  C27  H20
CONECT      O21    1 C19
CONECT      N22    3 C20  C23  H22
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    3 C23  O25  O26
CONECT      O25    2 C24  H25
CONECT      O26    1 C24
CONECT      C27    4 C20  C28 H271 H272
CONECT      C28    4 C27  C29  C33  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C28  C32 H331 H332
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN9    1 N9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
xxCONECT      H25    1 O25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    CDO             65
HETNAM     CDO 2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLC
HETNAM   2 CDO ARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN-
HETNAM   3 CDO 2-YLAMINO)ACETIC ACID
FORMUL      CDO    C23 H32 N6 O4

RESIDUE   CDP     40
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H3T
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    2 PB  HO2B
CONECT      O3B    1 PB
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H3T    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
xxCONECT     HO2B    1 O2B
END   
HET    CDP             40
HETNAM     CDP CYTIDINE-5'-DIPHOSPHATE
FORMUL      CDP    C9 H15 N3 O11 P2

RESIDUE   CDR     21
CONECT      OGL    2 C1   HOG
CONECT      C1     4 OGL  C2   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O1   C6   H5
CONECT      O1     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HOG    1 OGL
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    CDR             21
HETNAM     CDR 2,3-DIDEOXYFUCOSE
FORMUL      CDR    C6 H12 O3

RESIDUE   CDT     24
CONECT      NT     3 CT   HT1  HT2
CONECT      CT     3 NT   OT   N
CONECT      OT     1 CT
CONECT      N      3 CT   CA   HN1
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HT1    1 NT
CONECT      HT2    1 NT
CONECT      HN1    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    CDT             24
HETSYN     CDT N-CARBAMYL-D-METHIONINE
HETNAM     CDT 4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID
FORMUL      CDT    C6 H12 N2 O3 S1

RESIDUE   CDU     54
CONECT      C1     4 C2   C6  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   N1  HC51
CONECT      C6     4 C1   C5  HC61 HC62
CONECT      N1     3 C5   C8   HN1
CONECT      C8     3 N1   O    N2
CONECT      O      1 C8
CONECT      N2     3 C8   C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CDU             54
HETNAM     CDU N-CYCLOHEXYL-N'-DECYLUREA
FORMUL      CDU    C17 H34 N2 O1

RESIDUE   CDV     23
CONECT      NT     3 CT   HT1  HT2
CONECT      CT     3 NT   OT   N
CONECT      OT     1 CT
CONECT      N      3 CT   CA   HN1
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HT1    1 NT
CONECT      HT2    1 NT
CONECT      HN1    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    CDV             23
HETSYN     CDV N-CARBAMYL-D-VALINE
HETNAM     CDV 3-METHYL-2-UREIDO-BUTYRIC ACID
FORMUL      CDV    C6 H12 N2 O3

RESIDUE   CDX     35
CONECT      OAO    1 CAP
CONECT      CAP    3 OAO  NAI  CAQ
CONECT      NAI    3 CAP  CAC  HAI
CONECT      CAC    3 NAI  OAB  CAD
CONECT      OAB    1 CAC
CONECT      CAD    4 CAC  NAJ HAD1 HAD2
CONECT      CAQ    4 CAP  NAJ HAQ1 HAQ2
CONECT      NAJ    3 CAD  CAQ  CAK
CONECT      CAK    4 NAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAE  NAM  HAL
CONECT      CAE    4 CAL HAE1 HAE2 HAE3
CONECT      NAM    3 CAL  CAR  CAF
CONECT      CAR    4 NAM  CAS HAR1 HAR2
CONECT      CAS    3 CAR  OAT  NAN
CONECT      OAT    1 CAS
CONECT      NAN    3 CAS  CAG  HAN
CONECT      CAG    3 NAN  CAF  OAH
CONECT      CAF    4 NAM  CAG HAF1 HAF2
CONECT      OAH    1 CAG
CONECT      HAI    1 NAI
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAL    1 CAL
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAN    1 NAN
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
END   
HET    CDX             35
HETSYN     CDX ICRF-187
HETNAM     CDX (S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6-PIPERAZINEDIO
HETNAM   2 CDX NE
FORMUL      CDX    C11 H16 N4 O4

RESIDUE   CDY     30
CONECT      O5'    2 C5'  HO5
CONECT      C5'    4 O5'  C4' HC51 HC52
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' HC31 HC32
CONECT      C2'    4 C3'  C1' HC21 HC22
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   CL   N1
CONECT      CL     1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      HO5    1 O5'
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
CONECT      H4'    1 C4'
CONECT     HC31    1 C3'
CONECT     HC32    1 C3'
CONECT     HC21    1 C2'
CONECT     HC22    1 C2'
CONECT      H1'    1 C1'
CONECT      HC8    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    CDY             30
HETNAM     CDY 2-CHLORODIDEOXYADENOSINE
FORMUL      CDY    C10 H12 Cl1 N5 O2

RESIDUE    CE      1
END   
HET    CE               1
HETNAM     CE  CERIUM (III) ION
FORMUL      CE     Ce1 3+

RESIDUE   CE1     95
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C32  O34 H331 H332
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36 H351 H352
CONECT      C36    4 C35  O37 H361 H362
CONECT      O37    2 C36  H37
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 O37
END   
HET    CE1             95
HETSYN     CE1 THESIT
HETNAM     CE1 O-DODECANYL OCTAETHYLENE GLYCOL
FORMUL      CE1    C28 H58 O9

RESIDUE   CE2     31
CONECT      C12    4 C7  H121 H122 H123
CONECT      C7     4 C12  C5   C13  C14
CONECT      C5     3 C7   C3   O8
CONECT      C3     3 C5   C2   C6
CONECT      C2     3 C3   O4   N1
CONECT      O4     1 C2
CONECT      N1     2 C2   O8
CONECT      O8     2 C5   N1
CONECT      C6     4 C3   C11  H61  H62
CONECT      C11    4 C6   C25  N24  H11
CONECT      C25    3 C11  O28  O27
CONECT      O28    1 C25
CONECT      O27    1 C25
CONECT      N24    4 C11 H241 H242 H243
CONECT      C13    4 C7  H131 H132 H133
CONECT      C14    4 C7  H141 H142 H143
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C11
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H243    1 N24
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    CE2             31
HETSYN     CE2 (S)-ATPA, (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-ISOXAZO
HETSYN   2 CE2 L-4-YL)PROPIONIC ACID
HETNAM     CE2 3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE
FORMUL      CE2    C10 H15 N2 O4 1-

RESIDUE   CE3     47
CONECT      C      4 C1   S    N    HC
CONECT      C1     4 C    C5   N1   H1
CONECT      S      2 C    C2
CONECT      C2     4 S    C3   H21  H22
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   N    C12
CONECT      N      3 C    C4   C5
CONECT      C5     3 C1   N    O
CONECT      O      1 C5
CONECT      N1     3 C1   C6   HN1
CONECT      C6     3 N1   O2   C7
CONECT      O2     1 C6
CONECT      C7     3 C6   N2   C14
CONECT      N2     2 C7   O1
CONECT      O1     2 N2   C8
CONECT      C8     4 O1   H81  H82  H83
CONECT      C14    3 C7   N3   C13
CONECT      N3     2 C14  C15
CONECT      C15    3 N3   N4   S1
CONECT      N4     3 C15  H41  H42
CONECT      S1     2 C15  C13
CONECT      C13    3 C14  S1   H13
CONECT      C9     4 C3   O3   H91  H92
CONECT      O3     2 C9   C10
CONECT      C10    3 O3   O4   C11
CONECT      O4     1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 C4   O5   O6
CONECT      O5     1 C12
CONECT      O6     2 C12  HO6
CONECT      HC     1 C
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN1    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H13    1 C13
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO6    1 O6
END   
HET    CE3             47
HETSYN     CE3 CEFOTAXIME
HETNAM     CE3 (6S,7S)-3-[(ACETYLOXY)METHYL]-7-{[(2E)-2-(2-AMINO-1,3-T
HETNAM   2 CE3 HIAZOL-4-YL)-2-(METHOXYIMINO)ETHANOYL]AMINO}-8-OXO-5-TH
HETNAM   3 CE3 IA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
FORMUL      CE3    C16 H17 N5 O7 S2

RESIDUE   CE9    102
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C32  O34 H331 H332
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36 H351 H352
CONECT      C36    4 C35  O37 H361 H362
CONECT      O37    2 C36  C38
CONECT      C38    4 O37  C39 H381 H382
CONECT      C39    4 C38  OXT H391 H392
CONECT      OXT    2 C39  HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      HXT    1 OXT
END   
HET    CE9            102
HETSYN     CE9 POLYDOCANOL; THESIT
HETNAM     CE9 DODECYL NONA ETHYLENE GLYCOL ETHER
FORMUL      CE9    C30 H62 O10

RESIDUE   CEA     15
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   O1
CONECT      O1     2 SG   HO1
CONECT      O      1 C
CONECT      C      3 CA   O    OXT
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    CEA             15
HETSYN     CEA CYSTEINE SULFENIC ACID
HETNAM     CEA S-HYDROXY-CYSTEINE
FORMUL      CEA    C3 H7 N1 O3 S1

RESIDUE   CEB     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   CL2  N3
CONECT      CL2    1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N13
CONECT      N7     3 C4   C8   HN7
CONECT      C8     4 N7   C9   C10  C12
CONECT      C9     2 C8   N9
CONECT      N9     1 C9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C8  H121 H122 H123
CONECT      N13    3 C6   C14  HN3
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    CEB             32
HETSYN     CEB DG-420314
HETNAM     CEB 2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,
HETNAM   2 CEB 3,5-TRIAZINE
FORMUL      CEB    C10 H15 Cl1 N6

RESIDUE   CEC     12
CONECT      C1     3 O1   N1   H11
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   CL1  H31  H32
CONECT      CL1    1 C3
CONECT      H11    1 C1
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    CEC             12
HETNAM     CEC CHLOROETHYLCARBAMOYL GROUP
FORMUL      CEC    C3 H6 Cl1 N1 O1

RESIDUE   CED     38
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3  H3'1 H3'2 H3'3
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4'  HO4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9   H8
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  HN1
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
xxCONECT      HO4    1 O4B
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN1    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    CED             38
HETSYN     CED DEGRADED CEPHALORIDINE
HETNAM     CED 5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL
HETNAM   2 CED ]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      CED    C14 H16 N2 O4 S2

RESIDUE   CEF     49
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   O2' H3'1 H3'2
CONECT      C2'    3 O1'  O2'  C1'
CONECT      O1'    1 C2'
CONECT      O2'    2 C3'  C2'
CONECT      C1'    4 C2' H1'1 H1'2 H1'3
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4'  HO4
CONECT      N5     3 C4   C6   HN2
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9   H88
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  HN1
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  N16  C14
CONECT      N16    2 C13  O17
CONECT      O17    2 N16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17 HN81 HN82
CONECT      N19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
xxCONECT      HO4    1 O4B
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H88    1 C8
CONECT      HN1    1 N10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H15    1 C15
CONECT     HN81    1 N18
CONECT     HN82    1 N18
CONECT      HN2    1 N5
END   
HET    CEF             49
HETNAM     CEF CEFOTAXIME GROUP
FORMUL      CEF    C16 H19 N5 O7 S2

RESIDUE   CEG     31
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6A  H6B
CONECT      C7     4 C8   C9   O4   O6
CONECT      C8     3 C7   O8A  O8B
CONECT      C9     4 C7   H9A  H9B  H9C
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   C7
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   C7
CONECT      O8A    1 C8
CONECT      O8B    2 C8  HOB8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H9C    1 C9
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT     HOB8    1 O8B
END   
HET    CEG             31
HETNAM     CEG 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-GLUCOSE
FORMUL      CEG    C9 H14 O8

RESIDUE   CEH     94
CONECT      S1     2 C1   C4
CONECT      C1     4 S1   C2   H11 H12A
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   C6
CONECT      N1     3 C3   C4   HN1
CONECT      C4     4 S1   N1   C7   H4
CONECT      C5     4 C2   C17  H51  H52
CONECT      C6     3 C3   O1   O2
CONECT      O1     1 C6
CONECT      O2     2 C6   HO2
CONECT      O3     1 C8
CONECT      N2     3 C7   C9   HN2
CONECT      C7     4 C4   N2   C8   H7
CONECT      C8     3 O3   C7   O13
CONECT      C9     3 N2   C10  O11
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O11    1 C9
CONECT      C17    4 C5   C18 H171 H172
CONECT      C18    4 C17  C19  N4   H18
CONECT      C19    3 C18  O4   N3
CONECT      N4     3 C18  C24  HN4
CONECT      O4     1 C19
CONECT      N3     3 C19  C27  HN3
CONECT      C24    3 N4   O7   C20
CONECT      O7     1 C24
CONECT      C20    4 C24  C21 H201 H202
CONECT      C25    4 C30 H251 H252 H253
CONECT      C27    4 N3   C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    3 C27  O8   N6
CONECT      O8     1 C29
CONECT      N6     3 C29  C30  HN6
CONECT      C30    4 C25  N6   C31  H30
CONECT      C31    3 C30  O9   O10
CONECT      O9     1 C31
CONECT      O10    2 C31 HO10
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  N5   H22
CONECT      C23    3 C22  O5   O6
CONECT      N5     3 C22  C26  HN5
CONECT      C26    3 N5   C32  O12
CONECT      O5     2 C23  HO5
CONECT      O6     1 C23
CONECT      O13    2 C8  HO13
CONECT      C32    4 C26 H321 H322 H323
CONECT      O12    1 C26
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      HN4    1 N4
CONECT      HN3    1 N3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HN6    1 N6
CONECT      H30    1 C30
xxCONECT     HO10    1 O10
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      HN5    1 N5
CONECT      HO5    1 O5
CONECT     HO13    1 O13
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    CEH             94
HETSYN     CEH CEPHALOSPORIN ANALOG
HETNAM     CEH 5-{3-(S)-(4-(R)-ACETYLAMINO-4-CARBOXY-BUTYRYLAMINO)-3-[
HETNAM   2 CEH 1-(R)-(1-(R)-CARBOXY-ETHYLCARBAMOYL)-ETHYLCARBAMOYL]-PR
HETNAM   3 CEH OPYL}-2-(CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6-DIHYDRO-
HETNAM   4 CEH 2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      CEH    C32 H42 N6 O13 S1

RESIDUE   CEI     52
CONECT      O33    1 C2
CONECT      C2     3 O33  C10  N1
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O17  C15
CONECT      O17    2 C14  H17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1     3 C2   C9   HN1
CONECT      C9     3 N1   C8   N4
CONECT      C8     3 C9   C26  N7
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      N7     2 C8   C6
CONECT      C6     3 N7   C5   C19
CONECT      C5     3 C6   N4   H5
CONECT      N4     2 C9   C5
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  O25  C23
CONECT      O25    2 C22  H25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 O17
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN1    1 N1
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 O25
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    CEI             52
HETSYN     CEI COELENTERAMIDE
HETNAM     CEI N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDRO
HETNAM   2 CEI XYPHENYL)ACETAMIDE
FORMUL      CEI    C25 H21 N3 O3

RESIDUE   CEJ     13
CONECT      C1     4 C2   C5  H1C1 H1C2
CONECT      O3     1 C2
CONECT      C2     3 C1   O3   C10
CONECT      C7     3 C5   O8   C10
CONECT      C5     4 C1   C7  H5C1 H5C2
CONECT      O8     1 C7
CONECT      C10    4 C2   C7  H101 H102
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    CEJ             13
HETNAM     CEJ CYCLOPENTANE-1,3-DIONE
FORMUL      CEJ    C5 H6 O2

RESIDUE   CEL     40
CONECT      S1     4 C15  N3   O2   O1
CONECT      C15    3 S1   C14  C16
CONECT      C14    3 C15  C13 H14C
CONECT      C13    3 C14  C12 H13C
CONECT      C12    3 C13  C17  N2
CONECT      C17    3 C12  C16 H17C
CONECT      C16    3 C15  C17 H16C
CONECT      N2     3 C12  C3   N1
CONECT      C3     3 N2   C5   C2
CONECT      C5     3 C3   C10  C6
CONECT      C10    3 C5   C9  H10C
CONECT      C9     3 C10  C8   HC9
CONECT      C8     3 C9   C11  C7
CONECT      C11    4 C8  H111 H112 H113
CONECT      C7     3 C8   C6   HC7
CONECT      C6     3 C5   C7   HC6
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C2   C4   N1
CONECT      C4     4 C1   F3   F2   F1
CONECT      F3     1 C4
CONECT      F2     1 C4
CONECT      F1     1 C4
CONECT      N1     2 N2   C1
CONECT      N3     3 S1  HN31 HN32
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT     H14C    1 C14
CONECT     H13C    1 C13
CONECT     H17C    1 C17
CONECT     H16C    1 C16
CONECT     H10C    1 C10
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HC7    1 C7
CONECT      HC6    1 C6
CONECT      HC2    1 C2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    CEL             40
HETSYN     CEL CELECOXIB
HETNAM     CEL 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-
HETNAM   2 CEL YL]BENZENESULFONAMIDE
FORMUL      CEL    C17 H14 F3 N3 O2 S1

RESIDUE   CEM     25
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   C9   H2
CONECT      C3     4 C2   N4   C12  H3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT      C9     4 C2   C10  H91  H92
CONECT      C10    3 C9   O11  H10
CONECT      O11    1 C10
CONECT      C12    3 C3   O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12 HO14
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
xxCONECT     HO14    1 O14
END   
HET    CEM             25
HETNAM     CEM N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENY
HETNAM   2 CEM L)AMINE
FORMUL      CEM    C8 H11 N1 O5

RESIDUE   CEN     44
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   N5   C10
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 S1   N5   C7   HC6
CONECT      C7     4 C6   C8   N14  HC7
CONECT      C8     3 N5   C7   O9
CONECT      O9     1 C8
CONECT      C13    4 C3   O3  H131 H132
CONECT      N14    3 C7   C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  C5  H171 H172
CONECT      C1     3 O2   O3   C
CONECT      O2     1 C1
CONECT      O3     2 C13  C1
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C5     4 C17  C9  HC51 HC52
CONECT      C9     4 C5   C11 HC91 HC92
CONECT      C11    3 C9   O    O1
CONECT      O      2 C11  HO
CONECT      O1     1 C11
CONECT      C10    3 C4   O4   O5
CONECT      O4     2 C10  HO4
CONECT      O5     1 C10
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HO     1 O
CONECT      HO4    1 O4
END   
HET    CEN             44
HETSYN     CEN GLUTARYL 7-AMINO CEPHALOSPORANIC ACID
HETNAM     CEN 7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID
FORMUL      CEN    C15 H18 N2 O8 S1

RESIDUE   CEO     36
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    3 C3  H3'1 H3'2
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  H4A
CONECT      O4B    1 C4'
CONECT      N5     2 C4   C6
CONECT      C6     4 S1   N5   C7   HC6
CONECT      C7     4 C6   C8   N10  HC7
CONECT      C8     3 C7   O9   HC8
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT      H4A    1 O4A
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    CEO             36
HETSYN     CEO HYDROLYZED CEPHALOTHIN
HETNAM     CEO 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ET
HETNAM   2 CEO HYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      CEO    C14 H14 N2 O4 S2

RESIDUE   CEP     44
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   C2' H3'1 H3'2
CONECT      C2'    3 C3'  O1'  O2'
CONECT      O1'    1 C2'
CONECT      O2'    2 C2'  C1'
CONECT      C1'    4 O2' H1'1 H1'2 H1'3
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4'  HO4
CONECT      N5     3 C4   C6   HN2
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9   H88
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  HN1
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
xxCONECT      HO4    1 O4B
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H88    1 C8
CONECT      HN1    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN2    1 N5
END   
HET    CEP             44
HETNAM     CEP CEPHALOTHIN GROUP
FORMUL      CEP    C16 H18 N2 O6 S2

RESIDUE   CEQ     20
CONECT      SI1    4 C2   C3   C4   C5
CONECT      C2     4 SI1  H21  H22  H23
CONECT      C3     4 SI1  H31  H32  H33
CONECT      C4     4 SI1  H41  H42  H43
CONECT      C5     4 SI1  C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    CEQ             20
HETNAM     CEQ ETHYL-TRIMETHYL-SILANE
FORMUL      CEQ    C5 H14 Si1

RESIDUE   CER     35
CONECT      C1     3 N1   C2   O2
CONECT      N1     3 C1  HN11 HN12
CONECT      O1     1 C4
CONECT      C2     4 C1   C3   H21  H22
CONECT      O2     1 C1
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3   HO3
CONECT      C4     3 O1   C3   C5
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    4 C11 H121 H122 H123
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    CER             35
HETSYN     CER CERULENIN
HETNAM     CER (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMI
HETNAM   2 CER DE
FORMUL      CER    C12 H19 N1 O3

RESIDUE   CES     43
CONECT      C14    3 O15  C19  C13
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  H16
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C14  C17  H19
CONECT      C18    4 O17 H183 H182 H181
CONECT      O17    2 C18  N16
CONECT      N16    2 O17  C13
CONECT      C13    3 C14  N16  C11
CONECT      C4'    3 O4A  O4B  C4
CONECT      O4A    2 C4'  H4O
CONECT      O4B    1 C4'
CONECT      O9     1 C8
CONECT      C8     3 O9   C7   O9A
CONECT      C3'    4 C3  H3'3 H3'2 H3'1
CONECT      C3     3 C3'  C2   C4
CONECT      C2     4 C3   S1   H21  H22
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   N5   C7   H6
CONECT      N5     3 C6   C4   HN5
CONECT      C4     3 C4'  C3   N5
CONECT      C7     4 C8   C6   N10  H7
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 C13  N10  O12
CONECT      O12    1 C11
CONECT      O9A    2 C8   HO9
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT      H4O    1 O4A
CONECT     H3'3    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'1    1 C3'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H6     1 C6
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      HO9    1 O9A
END   
HET    CES             43
HETSYN     CES CEFUROXIME (INHIBITION FORM)
HETNAM     CES 2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-ME
HETNAM   2 CES THYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLI
HETNAM   3 CES C ACID
FORMUL      CES    C15 H17 N3 O7 S1

RESIDUE   CET     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   CL2  N3
CONECT      CL2    1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N13
CONECT      N7     3 C4   C8   HN7
CONECT      C8     4 N7   C9   C10  C12
CONECT      C9     2 C8   N9
CONECT      N9     1 C9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C8  H121 H122 H123
CONECT      N13    3 C6   C14  HN3
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    CET             32
HETSYN     CET DG-420315
HETNAM     CET 2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1,
HETNAM   2 CET 3,5-TRIAZINE
FORMUL      CET    C10 H15 Cl1 N6

RESIDUE   CF3     39
CONECT      C4     3 C2   C14  H4
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C2   C3   H1
CONECT      C3     3 C1   C5   H3
CONECT      C5     3 C3   C14  H5
CONECT      C14    3 C4   C5   N1
CONECT      N1     3 C14  C12  HN1
CONECT      C12    3 N1   O1   C10
CONECT      O1     1 C12
CONECT      C10    4 C12  C8  H101 H102
CONECT      C8     4 C10  C6   H81  H82
CONECT      C6     4 C8   C7   H61  H62
CONECT      C7     4 C6   C9   H71  H72
CONECT      C9     4 C7   C11  H91  H92
CONECT      C11    4 C9   C13 H111 H112
CONECT      C13    3 C11  O2   C15
CONECT      O2     1 C13
CONECT      C15    4 C13  F3   F1   F2
CONECT      F3     1 C15
CONECT      F1     1 C15
CONECT      F2     1 C15
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    CF3             39
HETNAM     CF3 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE
FORMUL      CF3    C15 H18 F3 N1 O2

RESIDUE   CF5     41
CONECT      O1P    1 P
CONECT      P      4 O1P  O3P  O2P  O5S
CONECT      O3P    2 P    H3P
CONECT      O2P    2 P    H2P
CONECT      O5S    2 P    C5S
CONECT      C5S    4 O5S  C4S H5S1 H5S2
CONECT      C4S    4 C5S  C3S  O4S  H4S
CONECT      C3S    4 C4S  O3S  C2S  H3S
CONECT      O3S    2 C3S  H1
CONECT      O4S    2 C4S  C1S
CONECT      C1S    4 O4S  C2S  N3   H1S
CONECT      C2S    4 C3S  C1S  O2S  H2S
CONECT      O2S    2 C2S  H3
CONECT      N3     3 C1S  C2   C10
CONECT      C2     3 N3   N1   H2
CONECT      C10    3 N3   N4   C9
CONECT      N4     2 C10  C5
CONECT      C5     3 N4   N6   H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     3 C10  C8   N1
CONECT      N1     2 C2   C9
CONECT      O8     2 C8   HO8
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT      H4S    1 C4S
CONECT      H3S    1 C3S
CONECT      H1     1 O3S
CONECT      H1S    1 C1S
CONECT      H2S    1 C2S
CONECT      H3     1 O2S
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
END   
HET    CF5             41
HETNAM     CF5 COFORMYCIN 5'-PHOSPHATE
FORMUL      CF5    C11 H17 N4 O8 P1

RESIDUE   CFA     19
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   O1' H2C1 H2C2
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2'    3 C1'  C3'  CL3
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  CL4
CONECT      C5'    3 C4'  C6'  H5'
CONECT      CL3    1 C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      O1'    2 C2   C1'
CONECT      CL4    1 C4'
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H1     1 O1
END   
HET    CFA             19
HETSYN     CFA 2,4-DICHLOROPHENOXYACETIC ACID
HETNAM     CFA (2,4-DICHLOROPHENOXY)ACETIC ACID
FORMUL      CFA    C8 H6 Cl2 O3

RESIDUE   CFB     31
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  F    C1'  H2'
CONECT      F      1 C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   CL   N1
CONECT      CL     1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    CFB             31
HETSYN     CFB CLOFARABINE
HETNAM     CFB 2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-ARABINOFURANOSYL)-9H-
HETNAM   2 CFB PURIN-6-AMINE
FORMUL      CFB    C10 H11 Cl1 F1 N5 O3

RESIDUE   CFC     34
CONECT      C1     4 C2   C5   C11  FE
CONECT      C2     4 C1   C3   FE   H2
CONECT      C3     4 C2   C4   FE   H3
CONECT      C4     4 C3   C5   FE   H4
CONECT      C5     4 C1   C4   FE   H5
CONECT      C6     4 C7   C10  FE   C14
CONECT      C7     4 C6   C8   FE   H7
CONECT      C8     4 C7   C9   FE   H8
CONECT      C9     4 C8   C10  FE   H9
CONECT      C10    4 C6   C9   FE   H10
CONECT      O1     1 C11
CONECT      O2     2 C14  HO2
CONECT      C11    3 C1   O1   N1
CONECT      O3     1 C14
CONECT      N1     3 C11  C12  C13
CONECT      C12    4 N1  H121 H122 H123
CONECT      C13    4 N1  H131 H132 H133
CONECT      C14    3 C6   O2   O3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO2    1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    CFC             34
HETNAM     CFC 1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE
FORMUL      CFC    C14 H15 Fe1 N1 O3

RESIDUE   CFF     24
CONECT      N1     3 C2   C10  C6
CONECT      C2     3 N1   N3   O11
CONECT      C10    4 N1  H101 H102 H103
CONECT      C6     3 N1   C5   O13
CONECT      N3     3 C2   C12  C4
CONECT      O11    1 C2
CONECT      C12    4 N3  H121 H122 H123
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N9     2 C4   C8
CONECT      O13    1 C6
CONECT      N7     3 C5   C8   C14
CONECT      C8     3 N9   N7   H81
CONECT      C14    4 N7  H141 H142 H143
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H81    1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    CFF             24
HETSYN     CFF 3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
HETNAM     CFF CAFFEINE
FORMUL      CFF    C8 H10 N4 O2

RESIDUE   CFL     34
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  F    H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      F      1 C2'
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CFL             34
HETSYN     CFL 2'-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
HETNAM     CFL 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin
HETNAM   2 CFL ofuranosyl)pyrimidin-2(1H)-one
FORMUL      CFL    C9 H13 F1 N3 O7 P1

RESIDUE   CFM     17
CONECT      FE1    3 S1A  S4A  S2A
CONECT      FE2    3 S1A  S2A  S2B
CONECT      FE3    3 S4A  S2A  S5
CONECT      FE4    3 S1A  S4A  S3A
CONECT      FE5    3 S3A  S1B  S4B
CONECT      FE6    3 S1B  S2B  S3B
CONECT      FE7    3 S3B  S4B  S5
CONECT      MO1    3 S1B  S3B  S4B
CONECT      S1A    3 FE1  FE2  FE4
CONECT      S4A    3 FE1  FE3  FE4
CONECT      S3A    2 FE4  FE5
CONECT      S2A    3 FE1  FE2  FE3
CONECT      S1B    3 FE5  FE6  MO1
CONECT      S2B    2 FE2  FE6
CONECT      S3B    3 FE6  FE7  MO1
CONECT      S4B    3 FE5  FE7  MO1
CONECT      S5     2 FE3  FE7
END   
HET    CFM             17
HETNAM     CFM FE-MO-S CLUSTER
FORMUL      CFM    Fe7 Mo1 S9

RESIDUE   CFN     18
CONECT      S3A    2 FE4  FE5
CONECT      FE4    4 S3A  S1A  S4A  NX
CONECT      S1A    3 FE4  FE2  FE1
CONECT      S4A    3 FE4  FE3  FE1
CONECT      FE3    4 S4A  S2A  S5A  NX
CONECT      S2A    3 FE3  FE2  FE1
CONECT      FE7    4 S4B  S3B  S5A  NX
CONECT      S4B    3 FE7  MO1  FE5
CONECT      MO1    3 S4B  S1B  S3B
CONECT      S1B    3 MO1  FE6  FE5
CONECT      FE6    4 S1B  S2B  S3B  NX
CONECT      FE2    4 S1A  S2A  S2B  NX
CONECT      FE1    3 S1A  S4A  S2A
CONECT      FE5    4 S3A  S4B  S1B  NX
CONECT      S2B    2 FE6  FE2
CONECT      S3B    3 FE7  MO1  FE6
CONECT      S5A    2 FE3  FE7
END   
HET    CFN             18
HETNAM     CFN FE(7)-MO-S(9)-N CLUSTER
FORMUL      CFN    Fe7 Mo1 N1 S9

RESIDUE   CFO      4
CONECT      CL     1 FE2
CONECT      FE2    2 CL   O
CONECT      O      2 FE2  FE1
CONECT      FE1    1 O
END   
HET    CFO              4
HETNAM     CFO CHLORO DIIRON-OXO MOIETY
FORMUL      CFO    Cl1 Fe2 O1

RESIDUE   CFP     13
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   CL6  N1
CONECT      CL6    1 C6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   F2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      F2     1 C2
CONECT      HN9    1 N9
CONECT      H8     1 C8
END   
HET    CFP             13
HETNAM     CFP 6-CHLORO-2-FLUOROPURINE
FORMUL      CFP    C5 H2 Cl1 F1 N4

RESIDUE   CFS     36
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD11 HD12
CONECT      CD2    4 CG   CE2 HD21 HD22
CONECT      CE1    4 CD1  CZ  HE11 HE12
CONECT      CE2    4 CD2  CZ  HE21 HE22
CONECT      CZ     4 CE1  CE2  HZ1  HZ2
CONECT      CH     4 CA   OH1  CM   HCH
CONECT      OH1    2 CH   HH1
CONECT      CM     4 CH   F1   F2   C
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      HCH    1 CH
CONECT      HH1    1 OH1
CONECT      HXT    1 OXT
END   
HET    CFS             36
HETNAM     CFS 4-AMINO-5-CYCLOHEXYL-2,2-DIFLUORO-3-HYDROXY-PENTANOIC A
HETNAM   2 CFS CID
FORMUL      CFS    C11 H19 F2 N1 O3

RESIDUE   CFT      5
CONECT      C1     4 FB1  FB2  FB3  H1
CONECT      FB1    1 C1
CONECT      FB2    1 C1
CONECT      FB3    1 C1
CONECT      H1     1 C1
END   
HET    CFT              5
HETNAM     CFT TRIFLUOROMETHANE
FORMUL      CFT    C1 H1 F3

RESIDUE   CFX     45
CONECT      C4     3 O5   N1   C3
CONECT      O5     1 C4
CONECT      N1     3 C4   C2   C11
CONECT      C2     4 N1   S8   C3   HC2
CONECT      S8     2 C2   C9
CONECT      C9     4 S8   C10 HC91 HC92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 N1   C10  C12
CONECT      C15    4 C10  O30 H151 H152
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  HXT
CONECT      C3     4 C4   C2   O16  N18
CONECT      O16    2 C3   C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      N18    3 C3   C19  H18
CONECT      C19    3 N18  O21  C20
CONECT      O21    1 C19
CONECT      C20    4 C19  C23 H201 H202
CONECT      C23    3 C20  S24  C27
CONECT      S24    2 C23  C25
CONECT      C25    3 S24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C23  C26  H27
CONECT      O30    2 C15  C31
CONECT      C31    3 O30  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31 H331 H332
CONECT      HC2    1 C2
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
xxCONECT      HXT    1 O14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H18    1 N18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H331    1 N33
CONECT     H332    1 N33
END   
HET    CFX             45
HETNAM     CFX CEFOXITIN
FORMUL      CFX    C16 H17 N3 O7 S2

RESIDUE    CG     31
CONECT      C1     3 C2   C9   H11
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   N6   N7
CONECT      N6     2 C5  HN61
CONECT      N7     3 C5  HN71 HN72
CONECT      C8     3 C4   C9   H81
CONECT      C9     3 C1   C8   H91
CONECT      C10    4 C3   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C2   C11  N13
CONECT      N13    2 C12  N14
CONECT      N14    3 N13  C15 H141
CONECT      C15    3 N14  N16  N17
CONECT      N16    2 C15 H161
CONECT      N17    3 C15 H171 H172
CONECT      H11    1 C1
CONECT     HN61    1 N6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 N14
CONECT     H161    1 N16
CONECT     H171    1 N17
CONECT     H172    1 N17
END   
HET    CG              31
HETNAM     CG  4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRAZONE
FORMUL      CG     C11 H14 N6

RESIDUE   CG2     65
CONECT      N1G    3 C2G  C6G HNG1
CONECT      C2G    3 N1G  N2G  N3G
CONECT      N2G    3 C2G H2G1 H2G2
CONECT      N3G    2 C2G  C4G
CONECT      C4G    3 N3G  C5G  N9G
CONECT      C5G    3 C4G  C6G  N7G
CONECT      C6G    3 N1G  C5G  O6G
CONECT      O6G    1 C6G
CONECT      N7G    2 C5G  C8G
CONECT      C8G    3 N7G  N9G  H8G
CONECT      N9G    3 C4G  C8G  CA'
CONECT      CA'    4 N9G  CB'  OD'  HC'
CONECT      CB'    4 CA'  OB'  CC'  HCA
CONECT      OB'    2 CB'  HO'
CONECT      CC'    4 CB'  OC'  CD'  HCB
CONECT      OC'    2 CC'  HOA
CONECT      CD'    4 CC'  OD'  CE'  HCC
CONECT      OD'    2 CA'  CD'
CONECT      CE'    4 CD'  OE' HC'1 HC'2
CONECT      OE'    2 CE'  P
CONECT      P      4 OE'  O1P  O2P  O2'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 C5'  HOB
CONECT      C5'    4 O5'  C4' HCA1 HCA2
CONECT      C4'    4 C5'  O4'  C3'  HCD
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  HCE
CONECT      O3'    2 C3'  HOC
CONECT      C2'    4 C3'  O2'  C1'  HCG
CONECT      O2'    2 P    C2'
CONECT      C1'    4 O4'  C2'  N1U  HCF
CONECT      N1U    3 C1'  C2U  C6U
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    2 C2U  C4U
CONECT      C4U    3 N3U  C5U  N4C
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      N4C    3 C4U H4C1 H4C2
CONECT     HNG1    1 N1G
CONECT     H2G1    1 N2G
CONECT     H2G2    1 N2G
CONECT      H8G    1 C8G
CONECT      HC'    1 CA'
CONECT      HCA    1 CB'
CONECT      HO'    1 OB'
CONECT      HCB    1 CC'
CONECT      HOA    1 OC'
CONECT      HCC    1 CD'
CONECT     HC'1    1 CE'
CONECT     HC'2    1 CE'
xxCONECT      H2P    1 O2P
CONECT      HOB    1 O5'
CONECT     HCA1    1 C5'
CONECT     HCA2    1 C5'
CONECT      HCD    1 C4'
CONECT      HCE    1 C3'
CONECT      HOC    1 O3'
CONECT      HCG    1 C2'
CONECT      HCF    1 C1'
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT     H4C1    1 N4C
CONECT     H4C2    1 N4C
END   
HET    CG2             65
HETNAM     CG2 CYTIDYL-2'-5'-PHOSPHO-GUANOSINE
FORMUL      CG2    C19 H25 N8 O12 P1

RESIDUE   CGA     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   C2
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 OE2  C1   H21  H22
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    CGA             25
HETNAM     CGA CARBOXYMETHYLATED GLUTAMIC ACID
FORMUL      CGA    C7 H11 N1 O6

RESIDUE   CGB     25
CONECT      O2     2 C2   HO
CONECT      C2     4 O2   N1   C8   C3
CONECT      N1     3 C2   C6   H1
CONECT      C8     4 C2   C7  H8C1 H8C2
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C6     4 N1   C7   C5   H6
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C6   C4   O5   H5
CONECT      O5     2 C5   HC
CONECT      HO     1 O2
CONECT      H1     1 N1
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT      HC     1 O5
END   
HET    CGB             25
HETSYN     CGB (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETR
HETSYN   2 CGB OL
HETNAM     CGB CALYSTEGINE B2
FORMUL      CGB    C7 H13 N1 O4

RESIDUE   CGF     31
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C7   N1   C2
CONECT      C7     4 C1   N7   O7   H7
CONECT      N7     3 C7  HN71 HN72
CONECT      O7     2 C7   HO7
CONECT      N1     2 C1   N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H7     1 C7
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HO7    1 O7
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    CGF             31
HETNAM     CGF C-(1-AZIDO-ALPHA-D-GLUCOPYRANOSYL) FORMAMIDE
FORMUL      CGF    C7 H14 N4 O6

RESIDUE   CGN     15
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   N    OE1
CONECT      N      3 CD   CA   HN
CONECT      OE1    1 CD
CONECT      C      3 CA   O    H
CONECT      CA     4 CB   N    C    HA
CONECT      O      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HN     1 N
CONECT      H      1 C
CONECT      HA     1 CA
END   
HET    CGN             15
HETNAM     CGN 5-OXO-PYRROLIDINE-2-CARBALDEHYDE
FORMUL      CGN    C5 H7 N1 O2

RESIDUE   CGP     63
CONECT      P      4 O1P  O2P  O3B  O5D
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5B    2 C5X HO5C
CONECT      C5X    4 O5B  C4X H51C H52C
CONECT      C4X    4 C5X  O4B  C3X  H4B
CONECT      O4B    2 C4X  C1X
CONECT      C3X    4 C4X  O3B  C2X  H3B
CONECT      O3B    2 P    C3X
CONECT      C2X    4 C3X  C1X H21C H22C
CONECT      C1X    4 O4B  C2X  N1C  H1B
CONECT      N1C    3 C1X  CC2  CC6
CONECT      CC2    3 N1C  N3C  O2C
CONECT      N3C    2 CC2  CC4
CONECT      CC4    3 N3C  CC5  N4C
CONECT      CC5    3 CC4  CC6  H5C
CONECT      CC6    3 N1C  CC5  H6C
CONECT      O2C    1 CC2
CONECT      N4C    3 CC4 H41C H42C
CONECT      O5D    2 P    C5D
CONECT      C5D    4 O5D  C4D H51G H52G
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3G
CONECT      C2D    4 C3D  C1D H21G H22G
CONECT      C1D    4 O4D  C2D  N9G  H1D
CONECT      N9G    3 C1D  C8G  C4G
CONECT      C8G    3 N9G  N7G  H8G
CONECT      N7G    2 C8G  C5G
CONECT      C5G    3 N7G  C6G  C4G
CONECT      C6G    3 C5G  O6G  N1G
CONECT      O6G    1 C6G
CONECT      N1G    3 C6G  C2G  H1G
CONECT      C2G    3 N1G  N2G  N3G
CONECT      N2G    3 C2G HN1G HN2G
CONECT      N3G    2 C2G  C4G
CONECT      C4G    3 N9G  C5G  N3G
xxCONECT     HOP2    1 O2P
CONECT     HO5C    1 O5B
CONECT     H51C    1 C5X
CONECT     H52C    1 C5X
CONECT      H4B    1 C4X
CONECT      H3B    1 C3X
CONECT     H21C    1 C2X
CONECT     H22C    1 C2X
CONECT      H1B    1 C1X
CONECT      H5C    1 CC5
CONECT      H6C    1 CC6
CONECT     H41C    1 N4C
CONECT     H42C    1 N4C
CONECT     H51G    1 C5D
CONECT     H52G    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3G    1 O3D
CONECT     H21G    1 C2D
CONECT     H22G    1 C2D
CONECT      H1D    1 C1D
CONECT      H8G    1 C8G
CONECT      H1G    1 N1G
CONECT     HN1G    1 N2G
CONECT     HN2G    1 N2G
END   
HET    CGP             63
HETNAM     CGP 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE
FORMUL      CGP    C19 H25 N8 O10 P1

RESIDUE   CGQ     48
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C7     3 C3   N8   H71
CONECT      N8     2 C7   N12
CONECT      C9     3 C1   N10  N11
CONECT      N10    3 C9  H101 H102
CONECT      N11    3 C9  H111 H112
CONECT      N12    3 N8   C13 H121
CONECT      C13    3 N12  N15  N19
CONECT      N15    3 C13 H151 H152
CONECT      N19    3 C13  N20 H191
CONECT      N20    2 N19  C21
CONECT      C21    3 N20  C22 H211
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C22  C26 H271
CONECT      C28    3 C26  N29  N30
CONECT      N29    3 C28 H291 H292
CONECT      N30    3 C28 H301 H302
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H121    1 N12
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H191    1 N19
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    CGQ             48
HETSYN     CGQ CGP40215A, BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE] C
HETSYN   2 CGQ ARBONIMIDIC DIHYDRAZIDE
HETNAM     CGQ 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[A
HETNAM   2 CGQ MINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM
FORMUL      CGQ    C17 H22 N9 3+

RESIDUE   CGR     59
CONECT      O2B    2 PB  HO2B
CONECT      PB     4 O2B  O1B  O3  O5'R
CONECT      O1B    1 PB
CONECT      O3     2 PB   PA
CONECT      PA     4 O3   O2A  O1A  O5'
CONECT      O2A    1 PA
CONECT      O1A    2 PA  HO1A
CONECT     O5'R    2 PB  C5'R
CONECT     C5'R    4O5'R C4'R  H51  H52
CONECT     C4'R    4C5'R O4'R C3'R HC4'
CONECT     O4'R    2C4'R C1'R
CONECT     C1'R    4O4'R C2'R  N7  HC1'
CONECT     C2'R    4C1'R O2'R C3'R HC2'
CONECT     O2'R    2C2'R  HO2
CONECT     C3'R    4C4'R C2'R O3'R HC3'
CONECT     O3'R    2C3'R  HO3
CONECT      N7     3C1'R  C8   C5A
CONECT      C8     4 N7   N9   H81  H82
CONECT      N9     3 C8   C1'  C4A
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 PA   C5'
CONECT      C4A    3 N9   C5A  N3A
CONECT      C5A    3 N7   C4A  C6A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N2A  N1A
CONECT      N2A    3 C2A H2A1 H2A2
CONECT      N1A    3 C2A  C6A HN1A
CONECT      C6A    3 C5A  N1A  O6A
CONECT      O6A    1 C6A
xxCONECT     HO2B    1 O2B
xxCONECT     HO1A    1 O1A
CONECT      H51    1C5'R
CONECT      H52    1C5'R
CONECT     HC4'    1C4'R
CONECT     HC1'    1C1'R
CONECT     HC2'    1C2'R
CONECT      HO2    1O2'R
CONECT     HC3'    1C3'R
CONECT      HO3    1O3'R
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H2A1    1 N2A
CONECT     H2A2    1 N2A
CONECT     HN1A    1 N1A
END   
HET    CGR             59
HETSYN     CGR CYCLIC GDP-RIBOSE
HETNAM     CGR CYCLIC GUANOSINE DIPHOSPHATE-RIBOSE
FORMUL      CGR    C15 H23 N5 O14 P2

RESIDUE   CGS     50
CONECT      N1     3 CC   CA   S4
CONECT      CC     4 N1   C5   HC1  HC2
CONECT      CA     4 N1   C34  CB   HA
CONECT      S4     4 N1   C17  O32  O33
CONECT      C5     3 CC   CD   CY
CONECT      CD     3 C5   CE   HD
CONECT      CE     3 CD   CZ   HE
CONECT      CZ     3 CE   N11  HZ
CONECT      N11    2 CZ   CY
CONECT      CY     3 C5   N11  HY
CONECT      C17    3 S4   CE2  CE1
CONECT      CE2    3 C17  CD2  HE2
CONECT      CD2    3 CE2  C20  HD2
CONECT      C20    3 CD2  CD1  O27
CONECT      CD1    3 C20  CE1  HD1
CONECT      CE1    3 C17  CD1  HE1
CONECT      O27    2 C20  COM
CONECT      COM    4 O27 HOM1 HOM2 HOM3
CONECT      O32    1 S4
CONECT      O33    1 S4
CONECT      C34    3 CA   N35  O47
CONECT      N35    3 C34  O48  H49
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      O47    1 C34
CONECT      O48    2 N35  H50
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HA     1 CA
CONECT      HD     1 CD
CONECT      HE     1 CE
CONECT      HZ     1 CZ
CONECT      HY     1 CY
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT     HOM1    1 COM
CONECT     HOM2    1 COM
CONECT     HOM3    1 COM
CONECT      H49    1 N35
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      H50    1 O48
END   
HET    CGS             50
HETSYN     CGS CGS-27023A
HETNAM     CGS N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)A
HETNAM   2 CGS MINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE
FORMUL      CGS    C18 H23 N3 O5 S1

RESIDUE   CGT     47
CONECT      C1     4 S1   C2   C7   H1
CONECT      S1     2 C1   C13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C7   C6   H5
CONECT      C7     4 C1   C5  H7C1 H7C2
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      CB     4 CG   C13 HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C13    3 S1   CB   N17
CONECT      N17    2 C13  O18
CONECT      O18    2 N17  S19
CONECT      S19    4 O18  O20  O21  O22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      O22    2 S19  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H22    1 O22
END   
HET    CGT             47
HETSYN     CGT (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCL
HETSYN   2 CGT OHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
HETNAM     CGT CARBA-GLUCOTROPAEOLIN
FORMUL      CGT    C15 H21 N1 O8 S2

RESIDUE   CGU     22
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    3 CG  OE11 OE12
CONECT      CD2    3 CG  OE21 OE22
CONECT     OE11    1 CD1
CONECT     OE12    2 CD1 HE12
CONECT     OE21    1 CD2
CONECT     OE22    2 CD2 HE22
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HE12    1OE12
CONECT     HE22    1OE22
END   
HET    CGU             22
HETNAM     CGU GAMMA-CARBOXY-GLUTAMIC ACID
FORMUL      CGU    C6 H9 N1 O6

RESIDUE    CH     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CH              36
HETNAM     CH  N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE
FORMUL      CH     C9 H15 N3 O8 P1 1+

RESIDUE   CH1     44
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4' H3'2  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     H3'2    1 C3'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    CH1             44
HETNAM     CH1 3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
FORMUL      CH1    C9 H16 N3 O13 P3

RESIDUE   CH2      3
CONECT      C      2 H1   H2
CONECT      H1     1 C
CONECT      H2     1 C
END   
HET    CH2              3
HETNAM     CH2 METHYLENE GROUP
FORMUL      CH2    C1 H2

RESIDUE   CH3      5
CONECT      C      4 HC1  HC2  HC3  HC4
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      HC4    1 C
END   
HET    CH3              5
HETNAM     CH3 METHYL GROUP
FORMUL      CH3    C1 H4

RESIDUE   CH4     33
CONECT      CA     4 CB1  CB2  C    HA
CONECT      CB1    4 CA   NG1 HB12 HB13
CONECT      NG1    3 CB1  CD1  HG1
CONECT      CD1    4 NG1  CE1 HD12 HD13
CONECT      CE1    4 CD1  NZ1 HE12 HE13
CONECT      NZ1    3 CE1 HZ11 HZ12
CONECT      CB2    4 CA   NG2 HB22 HB23
CONECT      NG2    3 CB2  CD2  HG2
CONECT      CD2    4 NG2  CE2 HD22 HD23
CONECT      CE2    4 CD2  NZ2 HE22 HE23
CONECT      NZ2    3 CE2 HZ21 HZ22
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      HA     1 CA
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HG1    1 NG1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HZ11    1 NZ1
CONECT     HZ12    1 NZ1
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HG2    1 NG2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT     HZ21    1 NZ2
CONECT     HZ22    1 NZ2
CONECT      H      1 C
END   
HET    CH4             33
HETNAM     CH4 3-[(2-AMINOETHYL)AMINO]-2-{[(2-AMINOETHYL)AMINO]METHYL}
HETNAM   2 CH4 PROPANAL
FORMUL      CH4    C8 H20 N4 O1

RESIDUE   CH5     37
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO2    1 O2
CONECT      HO3    1 O3
xxCONECT      H2P    1 O2P
END   
HET    CH5             37
HETSYN     CH5 GLYCERO-3-PHOSPHOCHOLINE
HETNAM     CH5 2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMET
HETNAM   2 CH5 HYLETHANAMINIUM
FORMUL      CH5    C8 H21 N1 O6 P1 1+

RESIDUE   CH6     42
CONECT      N1     3 CA1 HN11 HN12
CONECT      CE     4 SD  HE1A HE2A  HE3
CONECT      SD     2 CE   CG1
CONECT      CG1    4 SD   CB1 HG11 HG12
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      OH     2 CZ   HOH
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 OH   CE2  CE1
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CG2    3 CD2  CD1  CB2
CONECT      CB2    3 CG2  CA2  HB2
CONECT      CA2    3 N2   CB2  C2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   H3
CONECT      O3     1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HE1A    1 CE
CONECT     HE2A    1 CE
CONECT      HE3    1 CE
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA1    1 CA1
CONECT      HOH    1 OH
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HB2    1 CB2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H3     1 C3
END   
HET    CH6             42
HETSYN     CH6 CHROMOPHORE (MET-TYR-GLY)
HETNAM     CH6 [(4Z)-2-[1-AMINO-3-(METHYLSULFANYL)PROPYL]-4-(4-HYDROXY
HETNAM   2 CH6 BENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALD
HETNAM   3 CH6 EHYDE
FORMUL      CH6    C16 H19 N3 O3 S1

RESIDUE   CH7     41
CONECT      NZ     2 CA1  CE
CONECT      CA1    3 NZ   CB   C1
CONECT      CB     4 CA1  CG   HB1 HB2A
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE  HD1A HD2A
CONECT      CE     4 NZ   CD  HE1A HE2A
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      OH     2 CZ   HOH
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 OH   CE2  CE1
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CG2    3 CD2  CD1  CB2
CONECT      CB2    3 CG2  CA2  HB2
CONECT      CA2    3 N2   CB2  C2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      HB1    1 CB
CONECT     HB2A    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD1A    1 CD
CONECT     HD2A    1 CD
CONECT     HE1A    1 CE
CONECT     HE2A    1 CE
CONECT      HOH    1 OH
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HB2    1 CB2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    CH7             41
HETSYN     CH7 CHROMOPHORE (LYS-TYR-GLY)
HETNAM     CH7 [(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-2-(3,4,5,6-TETRAHY
HETNAM   2 CH7 DROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC AC
HETNAM   3 CH7 ID
FORMUL      CH7    C17 H17 N3 O4

RESIDUE   CHA     30
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    4 C3   C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      N2     3 C2  HN21 HN22
CONECT      O1     2 C1   HO1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO1    1 O1
END   
HET    CHA             30
HETNAM     CHA 1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPANE
FORMUL      CHA    C9 H19 N1 O1

RESIDUE   CHB     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   CL3  C4
CONECT      CL3    1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    CHB             16
HETNAM     CHB 3-CHLORO-4-HYDROXYBENZOIC ACID
FORMUL      CHB    C7 H5 Cl1 O3

RESIDUE   CHC     74
CONECT      C1     4 C2   C10 HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   C10  HC5
CONECT      C6     4 C5   C7   C26  HC6
CONECT      C7     4 C6   O7   C8   HC7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  HC8
CONECT      C9     4 C8   C10  C11  HC9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 H14C
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20 H17C
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22 H20C
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  OT1  OT2
CONECT      C25    4 C26 H251 H252 H253
CONECT      C26    4 C6   C25 H261 H262
CONECT      OT1    2 C24 HT1O
CONECT      OT2    1 C24
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HO7    1 O7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H14C    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H17C    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H20C    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
xxCONECT     HT1O    1 OT1
END   
HET    CHC             74
HETNAM     CHC 6-ETHYL-CHENODEOXYCHOLIC ACID
FORMUL      CHC    C26 H44 O4

RESIDUE   CHD     69
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      O25    1 C24
CONECT      C24    3 C23  O25  O26
CONECT      O26    2 C24  H26
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
xxCONECT      H26    1 O26
END   
HET    CHD             69
HETNAM     CHD CHOLIC ACID
FORMUL      CHD    C24 H40 O5

RESIDUE   CHF     37
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH1  OH2  CM
CONECT      OH1    2 CH   HH1
CONECT      OH2    2 CH   HH2
CONECT      CM     4 CH   F1   F2   C
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT      HXT    1 OXT
END   
HET    CHF             37
HETNAM     CHF CYCLOHEXYLFLUOROSTATONE
FORMUL      CHF    C11 H19 F2 N1 O4

RESIDUE   CHG     26
CONECT      C1     4 C2   C6   C7   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C8   N7   H7
CONECT      C8     3 C7   O1   O2
CONECT      N7     3 C7  HN71 HN72
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HO2    1 O2
END   
HET    CHG             26
HETNAM     CHG CYCLOHEXYL-GLYCINE
FORMUL      CHG    C8 H15 N1 O2

RESIDUE   CHH     28
CONECT      O7     1 C5
CONECT      C5     3 O7   C6   C4
CONECT      C6     4 C5   H61  H62  H63
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     4 C2   C9   C10  C8
CONECT      C9     4 N1   H91  H92  H93
CONECT      C10    4 N1  H101 H102 H103
CONECT      C8     4 N1   H81  H82  H83
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    CHH             28
HETSYN     CHH 4-KETOAMYLTRIMETHYLAMMONIUM
HETNAM     CHH N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM
FORMUL      CHH    C8 H18 N1 O1 1+

RESIDUE   CHI     54
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   N1   C5
CONECT      N1     3 C4   C8   HN1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H61
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C8   O1   N2
CONECT      O1     1 C9
CONECT      N2     3 C9   C10  HN2
CONECT      C10    4 N2   C11  C17 H101
CONECT      C11    3 C10  O2   N3
CONECT      O2     1 C11
CONECT      N3     3 C11  C12  C16
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  O3   C15  H14
CONECT      O3     2 C14  HO3
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N3   C15 H161 H162
CONECT      C17    4 C10  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  F1   C22
CONECT      F1     1 C21
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C18  C22 H231
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      HN1    1 N1
CONECT      H61    1 C6
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      HO3    1 O3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H231    1 C23
END   
HET    CHI             54
HETNAM     CHI 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL
HETNAM   2 CHI )-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE
FORMUL      CHI    C23 H23 Cl1 F1 N3 O3

RESIDUE   CHK     55
CONECT      OX1    1 CX1
CONECT      CX1    3 OX1  CX2  NX1
CONECT      CX2    4 CX1  CX3 HX21 HX22
CONECT      CX3    4 CX2  CX4  CX8  H1
CONECT      CX4    4 CX3  CX5 HX41 HX42
CONECT      CX5    4 CX4  CX6 HX51 HX52
CONECT      CX6    4 CX5  CX7 HX61 HX62
CONECT      CX7    4 CX6  CX8 HX71 HX72
CONECT      CX8    4 CX3  CX7 HX81 HX82
CONECT      NX1    3 CX1  CX9  CXB
CONECT      CX9    4 NX1  CXA HX91 HX92
CONECT      CXA    4 CX9  OX2 HXA1 HXA2
CONECT      OX2    2 CXA  HX2
CONECT      CXB    4 NX1  CXC HXB1 HXB2
CONECT      CXC    4 CXB  OX3  CXD  HXC
CONECT      OX3    2 CXC  HX3
CONECT      CXD    4 CXC  OX4  CXE  HXD
CONECT      OX4    2 CXD  HX4
CONECT      CXE    4 CXD  OX5  CXF  HXE
CONECT      OX5    2 CXE  HX5
CONECT      CXF    4 CXE  OX6  CXG  HXF
CONECT      OX6    2 CXF  HX6
CONECT      CXG    4 CXF  OX7 HXG1 HXG2
CONECT      OX7    2 CXG  HX7
CONECT     HX21    1 CX2
CONECT     HX22    1 CX2
CONECT      H1     1 CX3
CONECT     HX41    1 CX4
CONECT     HX42    1 CX4
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
CONECT     HX61    1 CX6
CONECT     HX62    1 CX6
CONECT     HX71    1 CX7
CONECT     HX72    1 CX7
CONECT     HX81    1 CX8
CONECT     HX82    1 CX8
CONECT     HX91    1 CX9
CONECT     HX92    1 CX9
CONECT     HXA1    1 CXA
CONECT     HXA2    1 CXA
CONECT      HX2    1 OX2
CONECT     HXB1    1 CXB
CONECT     HXB2    1 CXB
CONECT      HXC    1 CXC
CONECT      HX3    1 OX3
CONECT      HXD    1 CXD
CONECT      HX4    1 OX4
CONECT      HXE    1 CXE
CONECT      HX5    1 OX5
CONECT      HXF    1 CXF
CONECT      HX6    1 OX6
CONECT     HXG1    1 CXG
CONECT     HXG2    1 CXG
CONECT      HX7    1 OX7
END   
HET    CHK             55
HETSYN     CHK C-HEGA-8, CYCLOHEXYLETHANOYL-N-HYDROXYETHYLGLUCOAMIDE
HETNAM     CHK 6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D-X
HETNAM   2 CHK YLO-HEXITOL
FORMUL      CHK    C16 H31 N1 O7

RESIDUE   CHL    136
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    3 C2C  OMC  HMC
CONECT      OMC    1 CMC
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HMC    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CHL            136
HETNAM     CHL CHLOROPHYLL B
FORMUL      CHL    C55 H70 Mg1 N4 O6 2+

RESIDUE   CHM     10
CONECT      C1     4 C2   CL1  H11  H12
CONECT      C2     3 C1   C3   O
CONECT      C3     4 C2   CL3  H31  H32
CONECT      O      1 C2
CONECT      CL1    1 C1
CONECT      CL3    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    CHM             10
HETSYN     CHM CHLOROMETYL-KETONE
HETNAM     CHM 1,3-DICHLORO-PROPAN-2-ONE
FORMUL      CHM    C3 H4 Cl2 O1

RESIDUE   CHN     25
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C7   C3   H21
CONECT      C7     4 C2   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   N2   H51
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C2   C4   H31  H32
CONECT      N2     3 C5  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    CHN             25
HETNAM     CHN 4-AMINOMETHYL-CYCLOHEXYLAMINE
FORMUL      CHN    C7 H16 N2

RESIDUE   CHO     75
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  O24  N25
CONECT      O24    1 C24
CONECT      N25    3 C24  C26  HN
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    3 C26  OT1  OT2
CONECT      OT1    1 C27
CONECT      OT2    2 C27  HOT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN     1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
xxCONECT      HOT    1 OT2
END   
HET    CHO             75
HETNAM     CHO GLYCOCHENODEOXYCHOLIC ACID
FORMUL      CHO    C26 H43 N1 O5

RESIDUE   CHP     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   CL3  C4
CONECT      CL3    1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HC2    1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CHP             21
HETNAM     CHP 3-CHLORO-4-HYDROXYPHENYLGLYCINE
FORMUL      CHP    C8 H8 Cl1 N1 O3

RESIDUE   CHQ     31
CONECT      N      3 CA   CP   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NP
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      ND1    3 CE1  CG   HD1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CE1  CD2
CONECT      CD2    3 NE2  CG   HD2
CONECT      CG     3 CB   ND1  CD2
CONECT      NP     3 C    CAP  CDP
CONECT      CAP    4 NP   CP   CBP  HAP
CONECT      CP     3 N    CAP  OP
CONECT      OP     1 CP
CONECT      CBP    4 CAP  CGP HBP1 HBP2
CONECT      CGP    4 CBP  CDP HGP1 HGP2
CONECT      CDP    4 NP   CGP HDP1 HDP2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 ND1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HAP    1 CAP
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HGP1    1 CGP
CONECT     HGP2    1 CGP
CONECT     HDP1    1 CDP
CONECT     HDP2    1 CDP
END   
HET    CHQ             31
HETSYN     CHQ (3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1,2
HETSYN   2 CHQ -A]PYRAZINE-1,4-DIONE
HETNAM     CHQ CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR
FORMUL      CHQ    C11 H14 N4 O2

RESIDUE   CHR     81
CONECT      C1     3 C2   C9   C12
CONECT      C2     2 C1   C3
CONECT      C3     2 C2   C4
CONECT      C4     4 C3   O2   C5   C33
CONECT      O2     2 C4   C5
CONECT      C5     4 C4   O2   C6   H5
CONECT      C6     2 C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    4 C9   O1   C11  H10
CONECT      O1     2 C10  C13
CONECT      C11    4 C10  O6   C12  H11
CONECT      O6     2 C11  C20
CONECT      C12    3 C1   C11  H12
CONECT      C13    4 O1   O3   C14  H13
CONECT      O3     2 C13  C17
CONECT      C14    4 C13  N1   C15  H14
CONECT      N1     3 C14  C19  HN1
CONECT      C19    4 N1  H191 H192 H193
CONECT      C15    4 C14  O4   C16  H15
CONECT      O4     2 C15  HO4
CONECT      C16    4 C15  O5   C17  H16
CONECT      O5     2 C16  HO5
CONECT      C17    4 O3   C16  C18  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C20    3 O6   O7   C21
CONECT      O7     1 C20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  O9   C23
CONECT      O9     2 C22  HO9
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C21  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  O8   C29
CONECT      O8     2 C28  C31
CONECT      C31    4 O8  H311 H312 H313
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  C32
CONECT      C32    4 C30 H321 H322 H323
CONECT      C33    4 C4   O10  C35  H33
CONECT      O10    2 C33  C34
CONECT      C34    3 O10  O11  O12
CONECT      O11    1 C34
CONECT      O12    2 C34  C35
CONECT      C35    4 C33  O12 H351 H352
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN1    1 N1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H15    1 C15
CONECT      HO4    1 O4
CONECT      H16    1 C16
CONECT      HO5    1 O5
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO9    1 O9
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H29    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    CHR             81
HETSYN     CHR NCS-CHROMOPHORE
HETNAM     CHR NEOCARZINOSTATIN-CHROMOPHORE
FORMUL      CHR    C35 H33 N1 O12

RESIDUE   CHS     36
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   C    HM1  HM2
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HXT    1 OXT
END   
HET    CHS             36
HETNAM     CHS 4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTANOIC ACID
FORMUL      CHS    C11 H21 N1 O3

RESIDUE   CHT     21
CONECT      C4     4 C5   O6  HC41 HC42
CONECT      C5     4 C4   N1  HC51 HC52
CONECT      C6     4 N1   H61  H62  H63
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     4 N1   H81  H82  H83
CONECT      O6     2 C4   HO6
CONECT      N1     4 C5   C6   C7   C8
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO6    1 O6
END   
HET    CHT             21
HETNAM     CHT CHOLINE ION
FORMUL      CHT    C5 H14 N1 O1 1+

RESIDUE   CHX     18
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    CHX             18
HETNAM     CHX CYCLOHEXANE
FORMUL      CHX    C6 H12

RESIDUE   CHY     85
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   N1   H8
CONECT      C9     3 C8   O6   H9
CONECT      C10    3 C11  N1   O1
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C17  N2   O2
CONECT      C17    4 C16  C18  N6   H17
CONECT      C18    4 C17  C19  N3   H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N5  H201 H202
CONECT      C21    3 N3   N4   N5
CONECT      C22    3 N6   N7   O3
CONECT      C23    4 C24  C25  N7   H23
CONECT      C24    3 C23  O4   O5
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      N1     3 C8   C10  HN1
CONECT      N2     3 C11  C16  HN2
CONECT      N3     3 C18  C21  HN3
CONECT      N4     3 C21 HN41 HN42
CONECT      N5     2 C20  C21
CONECT      N6     3 C17  C22  HN6
CONECT      N7     3 C22  C23  HN7
CONECT      O1     1 C10
CONECT      O2     1 C16
CONECT      O3     1 C22
CONECT      O4     2 C24  HO4
CONECT      O5     1 C24
CONECT      O6     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      HO4    1 O4
END   
HET    CHY             85
HETNAM     CHY CHYMOSTATIN
FORMUL      CHY    C31 H41 N7 O6

RESIDUE   CI2     55
CONECT      C1     4 C2   H24  H25  H26
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   C22  H27
CONECT      C5     4 C4   C6   H28  H29
CONECT      C6     4 C5   C7   H30  H31
CONECT      C7     4 C6   C8   C22  H32
CONECT      C8     4 C7   C9   C19  H33
CONECT      C9     4 C8   C10  H34  H35
CONECT      C10    4 C9   C11  H36  H37
CONECT      C11    4 C10  C12  C17  H38
CONECT      C12    4 C11  C13  H39  H40
CONECT      C13    3 C12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  C16  H41  H42
CONECT      C16    4 C15  C17  H43  H44
CONECT      C17    4 C11  C16  C18  C19
CONECT      C18    4 C17  H45  H46  H47
CONECT      C19    4 C8   C17  C20  H48
CONECT      C20    4 C19  C21  H49  H50
CONECT      C21    4 C20  C22  H51  H52
CONECT      C22    4 C4   C7   C21  C23
CONECT      C23    4 C22  H53  H54  H55
CONECT      H24    1 C1
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C4
CONECT      H28    1 C5
CONECT      H29    1 C5
CONECT      H30    1 C6
CONECT      H31    1 C6
CONECT      H32    1 C7
CONECT      H33    1 C8
CONECT      H34    1 C9
CONECT      H35    1 C9
CONECT      H36    1 C10
CONECT      H37    1 C10
CONECT      H38    1 C11
CONECT      H39    1 C12
CONECT      H40    1 C12
CONECT      H41    1 C15
CONECT      H42    1 C15
CONECT      H43    1 C16
CONECT      H44    1 C16
CONECT      H45    1 C18
CONECT      H46    1 C18
CONECT      H47    1 C18
CONECT      H48    1 C19
CONECT      H49    1 C20
CONECT      H50    1 C20
CONECT      H51    1 C21
CONECT      H52    1 C21
CONECT      H53    1 C23
CONECT      H54    1 C23
CONECT      H55    1 C23
END   
HET    CI2             55
HETNAM     CI2 (5BETA)-PREGNANE-3,20-DIONE
FORMUL      CI2    C21 H32 O2

RESIDUE   CIA     48
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C7   C5
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   N9   C13
CONECT      N9     3 C8   C5   HN9
CONECT      C5     3 C6   N9   C4
CONECT      C4     3 C3   C5   H4
CONECT      C13    4 C8   N12  C22  H13
CONECT      N12    3 C13  C17  C11
CONECT      C17    3 N12  O20  C16
CONECT      O20    1 C17
CONECT      C16    4 C17  N15 H161 H162
CONECT      N15    3 C16  C31  C18
CONECT      C31    3 N15  O32  C11
CONECT      O32    1 C31
CONECT      C11    4 N12  C31  C10  H11
CONECT      C10    4 C7   C11 H101 H102
CONECT      C18    4 N15 H181 H182 H183
CONECT      C22    3 C13  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  O30  C24
CONECT      O30    2 C25  C29
CONECT      C29    4 O30  O28 H291 H292
CONECT      O28    2 C29  C24
CONECT      C24    3 C25  O28  C23
CONECT      C23    3 C22  C24  H23
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN9    1 N9
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H23    1 C23
END   
HET    CIA             48
HETSYN     CIA TADALAFIL, CIALIS
HETNAM     CIA 6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYD
HETNAM   2 CIA RO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE
FORMUL      CIA    C22 H19 N3 O4

RESIDUE   CIB     64
CONECT      N1     3 CA1  C10  HN1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1  CD2  HG1
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      C10    3 N1   C25  O28
CONECT      C25    4 C10 H251 H252 H253
CONECT      O28    1 C10
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3  CD4  HG2
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CD4    4 CG2 HD41 HD42 HD43
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3   CB3  HA3
CONECT      C3     3 CA3  O3   H3
CONECT      O3     1 C3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CB3  C19 HG31 HG32
CONECT      CE3    4 C19 HE31 HE32 HE33
CONECT      C19    4 CG3  CE3 H191 H192
CONECT      HN1    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      H3     1 C3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
CONECT     HE33    1 CE3
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    CIB             64
HETSYN     CIB CALPAIN IHIBITOR I
HETNAM     CIB 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENT
HETNAM   2 CIB YLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE
FORMUL      CIB    C20 H37 N3 O4

RESIDUE   CIC    103
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1P
CONECT      C1P    4 S1P  C1   H11  H12
CONECT      C1     4 C1P  C2  H111 H123
CONECT      C2     4 C1   O2   C3   C4
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3  HO32
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     3 C4   O51  O52
CONECT      O51    1 C5
CONECT      O52    2 C5  HO52
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1P
CONECT      H12    1 C1P
CONECT     H111    1 C1
CONECT     H123    1 C1
CONECT      HO2    1 O2
CONECT     HO32    1 O32
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO52    1 O52
END   
HET    CIC            103
HETNAM     CIC CITRYL-THIOETHER-COENZYME *A
FORMUL      CIC    C27 H44 N7 O21 P3 S1

RESIDUE   CID     39
CONECT      C20    3 C18  C21  C22
CONECT      C18    4 C20  O16 H181 H182
CONECT      O16    2 C18  N11
CONECT      N11    2 O16  C10
CONECT      C10    3 N11  C2   H10
CONECT      C21    3 C20  C23  H21
CONECT      C23    3 C21 CL26  C25
CONECT     CL26    1 C23
CONECT      C25    3 C23 CL27  C24
CONECT     CL27    1 C25
CONECT      C24    3 C25  C22  H24
CONECT      C22    3 C20  C24  H22
CONECT      N5     3 C9   C2   C11
CONECT      C9     3 N5   N4   S14
CONECT      N4     2 C9   C1
CONECT      C1     3 N4   C2   C3
CONECT      C2     3 C10  N5   C1
CONECT      C3     3 C1   C8   C7
CONECT      C8     3 C3   C13  H8
CONECT      C13    3 C8   C17  H13
CONECT      C17    3 C13 CL19  C12
CONECT     CL19    1 C17
CONECT      C12    3 C17  C7   H12
CONECT      C7     3 C3   C12  H7
CONECT      C11    3 N5   C15  H11
CONECT      S14    2 C9   C15
CONECT      C15    3 C11  S14  H15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H10    1 C10
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H15    1 C15
END   
HET    CID             39
HETNAM     CID 6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALD
HETNAM   2 CID EHYDE O-(3,4-DICHLOROBENZYL)OXIME
FORMUL      CID    C19 H12 Cl3 N3 O1 S1

RESIDUE   CIE     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   S11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O7   O8
CONECT      O7     1 C7
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      S11    4 C2   OBA  OBB  N12
CONECT      OBA    1 S11
CONECT      OBB    1 S11
CONECT      N12    3 S11  C13  H12
CONECT      C13    3 N12  O13  N14
CONECT      O13    1 C13
CONECT      N14    3 C13  C2'  H14
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N14  N1'  N3'
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3' CL4'  C5'
CONECT     CL4'    1 C4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 N1'  C5'  O7'
CONECT      O7'    2 C6'  C8'
CONECT      C8'    4 O7' H8'1 H8'2 H8'3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 N12
CONECT      H14    1 N14
CONECT      H5'    1 C5'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    CIE             42
HETSYN     CIE CHLORIMURON ETHYL
HETNAM     CIE 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]
HETNAM   2 CIE AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER
FORMUL      CIE    C15 H15 Cl1 N4 O6 S1

RESIDUE   CIG     12
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  C03  N08
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  H05
CONECT      C06    3 C05 CL07  N08
CONECT     CL07    1 C06
CONECT      N08    2 C02  C06
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H03    1 C03
CONECT      H05    1 C05
END   
HET    CIG             12
HETNAM     CIG 2-AMINO-6-CHLOROPYRAZINE
FORMUL      CIG    C4 H4 Cl1 N3

RESIDUE   CIL     50
CONECT      C1     4 C2   C3   H11 H12A
CONECT      C2     4 C1   C3   C6   H2
CONECT      C3     4 C1   C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      C6     3 C2   N7   O10
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   C14  H9
CONECT      O10    1 C6
CONECT      C11    3 C8   O12  O13
CONECT      O12    2 C11  H12
CONECT      O13    1 C11
CONECT      C14    4 C9   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  S   H171 H172
CONECT      C18    4 C19  S   H181 H182
CONECT      C19    4 C18  C20  N21  H19
CONECT      C20    3 C19  O22  O23
CONECT      O22    2 C20  H22
CONECT      O23    1 C20
CONECT      N21    3 C19 H211 H122
CONECT      S      2 C17  C18
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H7     1 N7
CONECT      H9     1 C9
xxCONECT      H12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
xxCONECT      H22    1 O22
CONECT     H211    1 N21
CONECT     H122    1 N21
END   
HET    CIL             50
HETNAM     CIL CILASTATIN
FORMUL      CIL    C16 H26 N2 O5 S1

RESIDUE   CIN     22
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C4'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C1   C2'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  O1'  O2'
CONECT      C4'    3 C4   O3'  O4'
CONECT      O1'    1 C3'
CONECT      O2'    2 C3'  HO2
CONECT      O3'    1 C4'
CONECT      O4'    2 C4'  HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
xxCONECT      HO2    1 O2'
xxCONECT      HO4    1 O4'
END   
HET    CIN             22
HETNAM     CIN 4-CARBOXYCINNAMIC ACID
FORMUL      CIN    C10 H8 O4

RESIDUE   CIO     50
CONECT      O25    2 C23  H25
CONECT      C23    3 O25  O24  C4
CONECT      O24    1 C23
CONECT      C4     4 C23  C5   C3   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C1   H61  H62
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C6   C2   C21  C7
CONECT      C21    2 C1   N22
CONECT      N22    1 C21
CONECT      C7     3 C1   C8   C20
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O11  C13
CONECT      O11    2 C10  C12
CONECT      C12    4 O11 H121 H122 H123
CONECT      C13    3 C10  C20  O14
CONECT      C20    3 C7   C13  H20
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C19  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C15  C18 H191 H192
CONECT      H25    1 O25
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H20    1 C20
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    CIO             50
HETSYN     CIO CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLO
HETSYN   2 CIO HEXANECARBOXYLIC ACID
HETNAM     CIO CILOMILAST
FORMUL      CIO    C20 H25 N1 O4

RESIDUE   CIP     28
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   C7   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      C7     4 C2   P    H71  H72
CONECT      O1     2 C1   P
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      P      4 C7   O1   O1P  O2P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
xxCONECT     HOP2    1 O2P
END   
HET    CIP             28
HETNAM     CIP INOSITOL-2-METHYLENE-1,2-CYCLIC-MONOPHOSPHATE
FORMUL      CIP    C7 H13 O7 P1

RESIDUE   CIR     25
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7  HN81 HN82
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    CIR             25
HETNAM     CIR CITRULLINE
FORMUL      CIR    C6 H13 N3 O3

RESIDUE   CIS    152
CONECT      C17    4 C16 H171 H172 H173
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     4 C3   O1   C1   H2
CONECT      O1     2 C2   HO1
CONECT      C1     4 C2   C    N    H1
CONECT      C      4 C1   O    H1A  H2A
CONECT      O      2 C    C43
CONECT      C43    4 O    C44  O6   H43
CONECT      C44    4 C43  O3   C45  H44
CONECT      O3     2 C44  HO3
CONECT      O6     2 C43  C47
CONECT      C47    4 O6   C48  C46  H47
CONECT      C48    4 C47  O7  H481 H482
CONECT      O7     2 C48  HO7
CONECT      C46    4 C47  O5   C45  H46
CONECT      O5     2 C46  HO5
CONECT      C45    4 C44  C46  O4   H45
CONECT      O4     2 C45  S
CONECT      S      4 O4   O10  O9   O8
CONECT      O10    2 S    H10
CONECT      O9     1 S
CONECT      O8     1 S
CONECT      N      3 C1   C18  HN
CONECT      C18    3 N    O2   C19
CONECT      O2     1 C18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40 H411 H412 H413
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H1A    1 C
CONECT      H2A    1 C
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      HO3    1 O3
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT      HO7    1 O7
CONECT      H46    1 C46
CONECT      HO5    1 O5
CONECT      H45    1 C45
CONECT      H10    1 O10
CONECT      HN     1 N
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    CIS            152
HETSYN     CIS (2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)-GALACTOPYRA
HETSYN   2 CIS NOSYL]-2-AMINO-OCTADECENE-3-OL; CIS-TETRACOSENOYL SULFA
HETSYN   3 CIS TIDE
HETNAM     CIS (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GAL
HETNAM   2 CIS ACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-EN
HETNAM   3 CIS AMIDE
FORMUL      CIS    C48 H91 N1 O11 S1

RESIDUE   CIT     21
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O7   C4   C6
CONECT      O7     2 C3   HO7
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      C6     3 C3   O5   O6
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO7    1 O7
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    CIT             21
HETNAM     CIT CITRIC ACID
FORMUL      CIT    C6 H8 O7

RESIDUE   CIU     34
CONECT      C1     4 C2   C6  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4   N1  HC31
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C1   C5  HC61 HC62
CONECT      N1     3 C3   C7   HN1
CONECT      C7     3 N1   O2   N2
CONECT      O2     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     3 N2   C9   C13
CONECT      I4     1 C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 I4   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    CIU             34
HETNAM     CIU N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA
FORMUL      CIU    C13 H17 I1 N2 O1

RESIDUE   CK1     19
CONECT     CL7A    1 C3A
CONECT      C3A    3CL7A  C4A  S2A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      S2A    2 C3A  C1A
CONECT      C1A    3 S2A CL6A  C5A
CONECT     CL6A    1 C1A
CONECT      C5A    3 C4A  C1A  C4
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2  HN71 HN72
CONECT      H4A    1 C4A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    CK1             19
HETSYN     CK1 4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN-2-YLAMINE
HETNAM     CK1 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE
FORMUL      CK1    C8 H5 Cl2 N3 S1

RESIDUE   CK2     24
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      C3A    3 C7A  S4A  N2A
CONECT      S4A    2 C3A  C5A
CONECT      N2A    2 C3A  C1A
CONECT      C1A    3 N2A  C6A  C5A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      C5A    3 S4A  C1A  C4
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2  HN71 HN72
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    CK2             24
HETSYN     CK2 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE
HETNAM     CK2 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE
FORMUL      CK2    C9 H10 N4 S1

RESIDUE   CK3     28
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      C3A    3 C7A  S4A  N2A
CONECT      S4A    2 C3A  C5A
CONECT      N2A    2 C3A  C1A
CONECT      C1A    3 N2A  C6A  C5A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      C5A    3 S4A  C1A  C4
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   O10
CONECT      O10    2 N9   H10
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H10    1 O10
END   
HET    CK3             28
HETNAM     CK3 N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-
HETNAM   2 CK3 HYDROXYIMIDOFORMAMIDE
FORMUL      CK3    C10 H11 N5 O1 S1

RESIDUE   CK4     37
CONECT      F8B    1 C7B
CONECT      C7B    4 F8B  F1B  F9B  C4B
CONECT      F1B    1 C7B
CONECT      F9B    1 C7B
CONECT      C4B    3 C7B  C5B  C3B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C5B  C1B  H6B
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 C6B  C2B  N7
CONECT      N7     3 C1B  C2   HN7
CONECT      C2     3 N7   N1   N3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   C5A
CONECT      C5A    3 C4   S4A  C1A
CONECT      S4A    2 C5A  C3A
CONECT      C1A    3 C5A  C6A  N2A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      N2A    2 C1A  C3A
CONECT      C3A    3 S4A  N2A  C7A
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
END   
HET    CK4             37
HETSYN     CK4 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLU
HETSYN   2 CK4 OROMETHYL-PHENYL)-AMINE
HETNAM     CK4 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL
HETNAM   2 CK4 )PHENYL]PYRIMIDIN-2-AMINE
FORMUL      CK4    C16 H13 F3 N4 S1

RESIDUE   CK5     35
CONECT      O7B    2 C3B  H7B
CONECT      C3B    3 O7B  C2B  C4B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 C2B  C6B  N7
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      N7     3 C1B  C2   HN7
CONECT      C2     3 N7   N1   N3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C5A
CONECT      C5     3 C6   C4   H5
CONECT      C5A    3 C4   C1A  S4A
CONECT      C1A    3 C5A  C6A  N2A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      S4A    2 C5A  C3A
CONECT      C3A    3 S4A  N2A  C7A
CONECT      N2A    2 C1A  C3A
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      H7B    1 O7B
CONECT      H2B    1 C2B
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
END   
HET    CK5             35
HETNAM     CK5 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-P
HETNAM   2 CK5 HENOL
FORMUL      CK5    C15 H14 N4 O1 S1

RESIDUE   CK6     37
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      C1A    3 C6A  N2A  C5A
CONECT      N2A    2 C1A  C3A
CONECT      C3A    3 N2A  N7A  S4A
CONECT      N7A    3 C3A  C8A  H7A
CONECT      C8A    4 N7A H8A1 H8A2 H8A3
CONECT      C5A    3 C1A  S4A  C4
CONECT      S4A    2 C3A  C5A
CONECT      C4     3 C5A  C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N7
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   H6
CONECT      N7     3 C2   C1B  HN7
CONECT      C1B    3 N7   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C3B  C5B  O7B
CONECT      O7B    2 C4B  H7B
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT      H7A    1 N7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H7B    1 O7B
END   
HET    CK6             37
HETNAM     CK6 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-
HETNAM   2 CK6 YLAMINO]-PHENOL
FORMUL      CK6    C15 H15 N5 O1 S1

RESIDUE   CK7     35
CONECT      N7A    3 C3A H7A1 H7A2
CONECT      C3A    3 N7A  N2A  S4A
CONECT      N2A    2 C3A  C1A
CONECT      C1A    3 N2A  C6A  C5A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      S4A    2 C3A  C5A
CONECT      C5A    3 C1A  S4A  C4
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2   C1B  HN7
CONECT      C1B    3 N7   C6B  C2B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  N7B  C4B
CONECT      N7B    3 C3B  O8B  O9B
CONECT      O8B    1 N7B
CONECT      O9B    1 N7B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C6B  C4B  H5B
CONECT     H7A1    1 N7A
CONECT     H7A2    1 N7A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H6B    1 C6B
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
END   
HET    CK7             35
HETNAM     CK7 [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-N
HETNAM   2 CK7 ITRO-PHENYL)-AMINE
FORMUL      CK7    C14 H12 N6 O2 S1

RESIDUE   CK8     42
CONECT      C6     3 N1   C5   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C5A
CONECT      C5     3 C6   C4   H5
CONECT      C5A    3 C4   C1A  S4A
CONECT      C1A    3 C5A  N2A  C6A
CONECT      N2A    2 C1A  C3A
CONECT      C3A    3 N2A  S4A  C7A
CONECT      S4A    2 C5A  C3A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      N7     3 C2   C1B  HN7
CONECT      C1B    3 N7   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  N7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      N7B    3 C4B  C8B  C9B
CONECT      C8B    4 N7B H8B1 H8B2 H8B3
CONECT      C9B    4 N7B H9B1 H9B2 H9B3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT      HN7    1 N7
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H8B3    1 C8B
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H9B3    1 C9B
END   
HET    CK8             42
HETNAM     CK8 N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-
HETNAM   2 CK8 DIMETHYL-BENZENE-1,4-DIAMINE
FORMUL      CK8    C17 H19 N5 S1

RESIDUE   CK9     53
CONECT      O27    2 C24  H27
CONECT      C24    3 O27  C23  C19
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C24  C20  C18
CONECT      C18    4 C19  N17 H181 H182
CONECT      N17    3 C18  C4   H17
CONECT      C4     3 N17  C5   N1
CONECT      C5     3 C4   N9   C6
CONECT      N9     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C6     3 C5   N7   N3
CONECT      N7     3 C8   C6   C10
CONECT      C10    4 N7   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
CONECT      N3     2 C6   C2
CONECT      C2     3 N3   N1   N13
CONECT      N1     2 C4   C2
CONECT      N13    3 C2   C14  H13
CONECT      C14    4 N13  C25  C15  H14
CONECT      C25    4 C14  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  H16
CONECT      H27    1 O27
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H17    1 N17
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 O16
END   
HET    CK9             53
HETSYN     CK9 OLOMOUCINE II
HETNAM     CK9 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPY
HETNAM   2 CK9 L-9H-PURIN-6-YL)AMINO]METHYL}PHENOL
FORMUL      CK9    C19 H26 N6 O2

RESIDUE   CKI     30
CONECT      C1     3 N2   C9   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 CL5  C6   C10
CONECT      CL5    1 C5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   S
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      S      4 C8   O1S  O2S  N1'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N1'    3 S    C1'  HN1
CONECT      C1'    4 N1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  N2' H2'1 H2'2
CONECT      N2'    3 C2' HN21 HN22
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
END   
HET    CKI             30
HETNAM     CKI N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE
FORMUL      CKI    C11 H12 Cl1 N3 O2 S1

RESIDUE   CKP     28
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O1
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O1     2 P    C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   O5   H2
CONECT      O2     2 C5   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O2   C4   O5   C6
CONECT      O5     2 C2   C5
CONECT      C6     3 C5   O6B  O6A
CONECT      O6B    2 C6   H6B
CONECT      O6A    1 C6
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6B    1 O6B
END   
HET    CKP             28
HETSYN     CKP 2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM
HETNAM     CKP (2R,3R,4S,5R)-2,3,4-TRIHYDROXY-5-[(PHOSPHONATOOXY)METHY
HETNAM   2 CKP L]TETRAHYDROFURAN-2-CARBOXYLIC ACID
FORMUL      CKP    C6 H11 O10 P1

RESIDUE    CL      1
END   
HET    CL               1
HETNAM     CL  CHLORIDE ION
FORMUL      CL     Cl1 1-

RESIDUE   CL1    137
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CL1            137
HETNAM     CL1 ALPHA CHLOROPHYLL A
FORMUL      CL1    C55 H72 Mg1 N4 O5 2+

RESIDUE   CL2    137
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CL2            137
HETNAM     CL2 BETA CHLOROPHYLL A
FORMUL      CL2    C55 H72 Mg1 N4 O5 2+

RESIDUE   CL3     43
CONECT      O32    1 C27
CONECT      N1     2 N2   C6
CONECT      N2     3 N1   C3   C7
CONECT      C3     3 N2   C4   N9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C10
CONECT      C7     3 N2   N8   C11
CONECT      N8     2 C7   N9
CONECT      N9     2 C3   N8
CONECT      C10    3 C6   C17  C21
CONECT      C11    3 C7   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N22
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C10  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C10  C20  H21
CONECT      N22    3 C13  C23  C27
CONECT      C23    4 N22 H231 H232 H233
CONECT      C27    3 O32  N22  C28
CONECT      C28    4 C27 H281 H282 H283
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    CL3             43
HETNAM     CL3 N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-
HETNAM   2 CL3 3-YL)PHENYL]ACETAMIDE
FORMUL      CL3    C20 H17 N5 O1

RESIDUE   CL4     53
CONECT      C1     3 C2   C4   HC1
CONECT      C2     4 C1   N3  HC21 HC22
CONECT      N3     3 C2   C30  HN3
CONECT      C4     3 C1   C5   HC4
CONECT      C5     4 C4   O6   C7   HC5
CONECT      O6     2 C5   C11
CONECT      C7     4 C5   O8   C9   HC7
CONECT      O8     2 C7   HO8
CONECT      C9     4 C7   O10  C11  HC9
CONECT      O10    2 C9   H10
CONECT      C11    4 O6   C9   N12  H11
CONECT      N12    3 C11  C13  C21
CONECT      C13    3 N12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C21
CONECT      C16    3 C15  N17  N18
CONECT      N17    3 C16 H171 H172
CONECT      N18    2 C16  C19
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N12  C15  N20
CONECT      C22    3 C23  C27  O29
CONECT      C23    3 C22  C24  O28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N32
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  C30
CONECT      O28    2 C23  H28
CONECT      O29    2 C22  H29
CONECT      C30    3 N3   C27  O31
CONECT      O31    1 C30
CONECT      N32    3 C25  O33  O34
CONECT      O33    1 N32
CONECT      O34    1 N32
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HN3    1 N3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC7    1 C7
CONECT      HO8    1 O8
CONECT      HC9    1 C9
CONECT      H10    1 O10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 O28
CONECT      H29    1 O29
END   
HET    CL4             53
HETNAM     CL4 N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-F
HETNAM   2 CL4 URAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE
FORMUL      CL4    C19 H19 N7 O8

RESIDUE   CLA    137
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CLA            137
HETNAM     CLA CHLOROPHYLL A
FORMUL      CLA    C55 H72 Mg1 N4 O5 2+

RESIDUE   CLB     42
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OB3  HB2  HB3
CONECT      OB3    2 CB   B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N9     3 C8   C10  HN9
CONECT      C8     4 N9   C7   B    H8
CONECT      C7     4 C8   C1   H71  H72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   CL4
CONECT      CL4    1 C4
CONECT      OB1    2 B   HOB1
CONECT      OB2    2 B   HOB2
CONECT      B      4 OB3  C8   OB1  OB2
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HOB1    1 OB1
CONECT     HOB2    1 OB2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    CLB             42
HETNAM     CLB D-PARA-CHLOROPHENYL-1-ACETAMIDOBORONIC ACID ALANINE
FORMUL      CLB    C13 H19 B1 Cl1 N2 O6 1-

RESIDUE   CLC     32
CONECT      O1     1 C11
CONECT      O2     2 C21  HA
CONECT      N2     3 C11  C22  H2
CONECT      O4     2 C50  H4
CONECT      C11    3 O1   N2   C12
CONECT      C12    4 C11 H121 H122 H123
CONECT      C21    4 O2   C22 H211 H212
CONECT      C50    4 O4   C22  C1   H50
CONECT      C22    4 N2   C21  C50  H22
CONECT      C1     3 C50  C2   C6
CONECT      C2     3 C1   C3   HB
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N4     3 C4   O5   O6
CONECT      O5     1 N4
CONECT      O6     1 N4
CONECT      HA     1 O2
CONECT      H2     1 N2
CONECT      H4     1 O4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H50    1 C50
CONECT      H22    1 C22
CONECT      HB     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CLC             32
HETNAM     CLC N-ACETYL-P-NITROPHENYLSERINOL
FORMUL      CLC    C11 H14 N2 O5

RESIDUE   CLD     42
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OB3  HB2  HB3
CONECT      OB3    2 CB   B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N9     3 C8   C10  HN9
CONECT      C8     4 N9   C7   B    H8
CONECT      C7     4 C8   C1   H71  H72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   CL4
CONECT      CL4    1 C4
CONECT      OB1    2 B   HOB1
CONECT      OB2    2 B   HOB2
CONECT      B      4 OB3  C8   OB1  OB2
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HOB1    1 OB1
CONECT     HOB2    1 OB2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    CLD             42
HETNAM     CLD D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORONIC ACID ALANINE
FORMUL      CLD    C13 H19 B1 Cl1 N2 O6 1-

RESIDUE   CLE     23
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N2     3 C   HN21 HN22
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    CLE             23
HETNAM     CLE LEUCINE AMIDE
FORMUL      CLE    C6 H14 N2 O1

RESIDUE   CLF     15
CONECT      S2A    3 FE1  FE2  FE3
CONECT      S4A    3 FE2  FE3  FE4
CONECT      S3A    3 FE1  FE3  FE4
CONECT      S2B    3 FE5  FE6  FE7
CONECT      S3B    3 FE6  FE7  FE8
CONECT      S4B    3 FE5  FE7  FE8
END   
HET    CLF             15
HETNAM     CLF FE(8)-S(7) CLUSTER
FORMUL      CLF    Fe8 S7

RESIDUE   CLG     39
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CH   HZ
CONECT      CH     3 NZ   OI   CI
CONECT      OI     1 CH
CONECT      CI     4 CH   NJ   HI1  HI2
CONECT      NJ     3 CI   CK   HNJ
CONECT      CK     3 NJ   OL   CL
CONECT      OL     1 CK
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CL     4 CK   OM   HL1  HL2
CONECT      OM     2 CL   NM
CONECT      NM     3 OM  HNM1 HNM2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HNJ    1 NJ
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT     HNM1    1 NM
CONECT     HNM2    1 NM
CONECT      HXT    1 OXT
END   
HET    CLG             39
HETNAM     CLG 2-AMINO-6-[2-(2-AMINOOXY-ACETYLAMINO)-ACETYLAMINO]-HEXA
HETNAM   2 CLG NOIC ACID
FORMUL      CLG    C10 H20 N4 O5

RESIDUE   CLH     35
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CH   HZ
CONECT      CH     3 NZ   OI   CI
CONECT      OI     1 CH
CONECT      CI     4 CH   NJ   HI1  HI2
CONECT      NJ     3 CI   CK   HNJ
CONECT      CK     3 NJ   OL   CL
CONECT      OL     1 CK
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CL     3 CK   OM   HL
CONECT      OM     1 CL
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HNJ    1 NJ
CONECT      HL     1 CL
CONECT      HXT    1 OXT
END   
HET    CLH             35
HETNAM     CLH 2-AMINO-6-[2-(2-OXO-ACETYLAMINO)-ACETYLAMINO]-HEXANOIC 
HETNAM   2 CLH ACID
FORMUL      CLH    C10 H17 N3 O5

RESIDUE   CLI     28
CONECT      O19    2 C16  H19
CONECT      C16    3 O19  O18  C12
CONECT      O18    1 C16
CONECT      C12    4 C16  C6  H121 H122
CONECT      C6     4 C12  C2   H61  H62
CONECT      C2     3 C6   C1   C5
CONECT      C1     3 C2   C3   C4
CONECT      C5     3 C2   C11  N7
CONECT      C11    3 C5   O14  O15
CONECT      O14    2 C11  H14
CONECT      O15    1 C11
CONECT      N7     3 C5   C3   HN7
CONECT      C3     3 C1   N7   C8
CONECT      C8     3 C3   C13  HC8
CONECT      C13    3 C8  CL17  C9
CONECT     CL17    1 C13
CONECT      C9     3 C13  C4   HC9
CONECT      C4     3 C1   C9  CL10
CONECT     CL10    1 C4
CONECT      H19    1 O19
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H14    1 O14
CONECT      HN7    1 N7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
END   
HET    CLI             28
HETSYN     CLI MDL-29951
HETNAM     CLI 3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC
HETNAM   2 CLI  ACID
FORMUL      CLI    C12 H9 Cl2 N1 O4

RESIDUE   CLK     32
CONECT      C1     4CL1A CL1B  C2   H1
CONECT     CL1A    1 C1
CONECT     CL1B    1 C1
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   O4  H4C1 H4C2
CONECT      O4     2 C4   H4
CONECT      C5     4 C3   O5   C6   H5
CONECT      O5     2 C5   HA
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N9   C10
CONECT      N9     3 C9  H9N1 H9N2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      H1     1 C1
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      HA     1 O5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H9N1    1 N9
CONECT     H9N2    1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    CLK             32
HETNAM     CLK ALPHA-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL
FORMUL      CLK    C11 H14 Cl2 N2 O3

RESIDUE   CLL    123
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    3 C29  O1   O2
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44 H451 H452 H453
CONECT      O1     1 C28
CONECT      O2     2 C3   C28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    CLL            123
HETNAM     CLL CHOLESTERYL LINOLEATE
FORMUL      CLL    C45 H76 O2

RESIDUE   CLM     32
CONECT      C1     4 CL1  CL2  C2   H1
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   O4   H41  H42
CONECT      O4     2 C4   HO4
CONECT      C5     4 C3   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N9   C10
CONECT      N9     3 C9   O9A  O9B
CONECT      O9A    1 N9
CONECT      O9B    1 N9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    CLM             32
HETNAM     CLM CHLORAMPHENICOL
FORMUL      CLM    C11 H12 Cl2 N2 O5

RESIDUE   CLN     76
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    4 C1C  C3C  CMC  S
CONECT      C3C    4 C2C  C4C  CAC  H3C
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC  S    HBC
CONECT      S      2 C2C  CBC
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      H3C    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT      HBC    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    CLN             76
HETNAM     CLN SULFUR SUBSTITUTED PROTOPORPHYRIN IX
FORMUL      CLN    C34 H32 Fe1 N4 O4 S1

RESIDUE   CLO      1
END   
HET    CLO              1
HETNAM     CLO CHLORO GROUP
FORMUL      CLO    Cl1

RESIDUE   CLP     16
CONECT      FE1    3 S1A  S2A  S3A
CONECT      FE2    3 S1A  S2A  S4A
CONECT      FE3    3 S2A  S4A  S3A
CONECT      FE4    3 S1A  S4A  S3A
CONECT      S1A    4 FE1  FE2  FE4  S1B
CONECT      S2A    3 FE1  FE2  FE3
CONECT      S4A    3 FE2  FE3  FE4
CONECT      S3A    3 FE1  FE3  FE4
CONECT      FE5    3 S1B  S2B  S4B
CONECT      FE6    3 S1B  S2B  S3B
CONECT      FE7    3 S2B  S3B  S4B
CONECT      FE8    3 S1B  S3B  S4B
CONECT      S1B    4 S1A  FE5  FE6  FE8
CONECT      S2B    3 FE5  FE6  FE7
CONECT      S3B    3 FE6  FE7  FE8
CONECT      S4B    3 FE5  FE7  FE8
END   
HET    CLP             16
HETNAM     CLP FE-S CLUSTER
FORMUL      CLP    Fe8 S8

RESIDUE   CLQ     48
CONECT      CL     1 C7
CONECT      N1     2 C1   C9
CONECT      C1     3 N1   C2   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 CL   C6   C8
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 N1   C4   C8
CONECT      N2     3 C3   C10 HN21
CONECT      C10    4 N2   C11  C18 H101
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  C16
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 N3   C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C10 H181 H182 H183
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H81    1 C8
CONECT     HN21    1 N2
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    CLQ             48
HETSYN     CLQ CHLOROQUINE
HETNAM     CLQ N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-D
HETNAM   2 CLQ IAMINE
FORMUL      CLQ    C18 H26 Cl1 N3

RESIDUE   CLR     74
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O1     2 C3   H1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H1     1 O1
END   
HET    CLR             74
HETNAM     CLR CHOLESTEROL
FORMUL      CLR    C27 H46 O1

RESIDUE   CLS     42
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   O20 H3'1 H3'2
CONECT      O20    2 C3'  C21
CONECT      C21    3 O20  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21 H231 H232 H233
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  HO4
CONECT      O4B    1 C4'
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 N5   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
xxCONECT      HO4    1 O4A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    CLS             42
HETSYN     CLS 3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5
HETSYN   2 CLS -THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
HETNAM     CLS CEPHALOTHIN
FORMUL      CLS    C16 H16 N2 O6 S2

RESIDUE   CLT     24
CONECT      CA     4 CB1  CB2  HA1  HA2
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     3 CG   CE1  CE2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CE1  CH   HZ1
CONECT      CZ2    3 CE2  CH   HZ2
CONECT      CH     3 CZ1  CZ2  HH
CONECT      CB2    3 CA   OG1  OG2
CONECT      OG1    1 CB2
CONECT      OG2    2 CB2  HO2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HH     1 CH
xxCONECT      HO2    1 OG2
END   
HET    CLT             24
HETSYN     CLT GAMMA-PHENYL-BUTYRIC ACID
HETNAM     CLT 4-PHENYL-BUTANOIC ACID
FORMUL      CLT    C10 H12 O2

RESIDUE   CLV     24
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      C1     4 CA1  N2   N3   H1
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   HA2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     2 C3   HO3
CONECT      OXT    1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      H1     1 C1
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O3
END   
HET    CLV             24
HETSYN     CLV CHROMOPHORE (ALA-PHE-GLY)
HETNAM     CLV {(2S)-2-[(1S)-1-AMINOETHYL]-5-OXO-2,5-DIHYDRO-1H-IMIDAZ
HETNAM   2 CLV OL-1-YL}ACETIC ACID
FORMUL      CLV    C7 H11 N3 O3

RESIDUE   CLW     15
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   CL1
CONECT      CL1    1 C6
CONECT      O1     2 C3   C7
CONECT      C7     3 O1   N1   O2
CONECT      N1     3 C4   C7  HN11
CONECT      O2     1 C7
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT     HN11    1 N1
END   
HET    CLW             15
HETSYN     CLW 5-CHLORO-2-BENZOXAZOLONE
HETNAM     CLW CHLORZOXAZONE
FORMUL      CLW    C7 H4 Cl1 N1 O2

RESIDUE   CLX      7
CONECT      C1     4 C    CL1  CL2  CL3
CONECT      C      3 C1   O    H
CONECT      O      1 C
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      CL3    1 C1
CONECT      H      1 C
END   
HET    CLX              7
HETNAM     CLX TRI-CHLORO-ACETALDEHYDE
FORMUL      CLX    C2 H1 Cl3 O1

RESIDUE   CLY     60
CONECT      O4     2 C1   HO4
CONECT      C1     4 O4   C2   C5   H1
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   O5   C7   H4
CONECT      O5     2 C4   C5
CONECT      C5     4 C1   O5   S1   H5
CONECT      O6     2 C2   HO6
CONECT      O7     2 C3   HO7
CONECT      S1     2 C5   C6
CONECT      C6     4 S1   H61  H62  H63
CONECT      C7     4 C4   C8   N1   H7
CONECT      C8     4 C7   C9   CL1  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      CL1    1 C8
CONECT      N1     3 C7   C10  HN1
CONECT      C10    3 N1   O8   C11
CONECT      O8     1 C10
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C16  H13
CONECT      C14    4 C13  N2  H141 H142
CONECT      N2     3 C11  C14  C15
CONECT      C15    4 N2  H151 H152 H153
CONECT      C16    4 C13  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO4    1 O4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    CLY             60
HETNAM     CLY CLINDAMYCIN
FORMUL      CLY    C18 H33 Cl1 N2 O5 S1

RESIDUE   CLZ     24
CONECT      C1     3 N2   N5   C9
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N6
CONECT      N4     2 C3   C10
CONECT      N5     3 C1   H51  H52
CONECT      N6     3 C3   H61  H62
CONECT      C7     3 C8   C12  N13
CONECT      C8     3 C7   C9   CL
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 N4   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N13    3 C7  H131 H132
CONECT      CL     3 C8   O1   O2
CONECT      O1     1 CL
CONECT      O2     1 CL
CONECT      H51    1 N5
CONECT      H52    1 N5
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    CLZ             24
HETNAM     CLZ 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE
FORMUL      CLZ    C8 H8 Cl1 N5 O2

RESIDUE    CM      8
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   H21  H22  H23
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO2    1 O2
END   
HET    CM               8
HETNAM     CM  CARBOXYMETHYL GROUP
FORMUL      CM     C2 H4 O2

RESIDUE   CM0     41
CONECT      P      4 O5'  O3P  O1P  O2P
CONECT      O5'    2 P    C5'
CONECT      O3P    2 P    H3P
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      N1     3 C2   C6   C1'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C2     3 N1   O2   N3
CONECT      C5     3 C4   C6   O5
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 C5   N3   O4
CONECT      O4     1 C4
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C8   O5  H7C1 H7C2
CONECT      C8     3 C7   O8   O9
CONECT      O5     2 C5   C7
CONECT      O8     2 C8   H8
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O2'    2 C2'  HA
CONECT      O9     1 C8
CONECT      O3'    2 C3'  HB
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 O8
CONECT      HA     1 O2'
CONECT      HB     1 O3'
END   
HET    CM0             41
HETNAM     CM0 5-(CARBOXYMETHOXY) URIDINE-5'-MONOPHOSPHATE
FORMUL      CM0    C11 H15 N2 O12 P1

RESIDUE   CM1    105
CONECT      FE     4 O2   O36  O44  O46
CONECT      O2     2 FE   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C10
CONECT      C10    3 C8   N11  O14
CONECT      N11    2 C10  C12
CONECT      C12    4 N11  C13  C15  H12
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C10  C13
CONECT      C15    3 C12  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C39  H18
CONECT      C19    3 C18  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  C22
CONECT      C22    4 O21  C23  C25  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C25    4 C22  C27 H251 H252
CONECT      C27    4 C25  O28  N29  H27
CONECT      O28    2 C27  H28
CONECT      N29    3 C27  C30  H29
CONECT      C30    4 N29  C31  C37  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  N35 H341 H342
CONECT      N35    3 C34  O36  C37
CONECT      O36    2 FE   N35
CONECT      C37    3 C30  N35  O38
CONECT      O38    1 C37
CONECT      C39    4 C18  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  N43 H421 H422
CONECT      N43    3 C42  O44  C45
CONECT      O44    2 FE   N43
CONECT      C45    4 N43  O46  C47  H45
CONECT      O46    2 FE   C45
CONECT      C47    3 C45  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    3 C54  O56  O57
CONECT      O56    2 C55  H56
CONECT      O57    1 C55
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 O28
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
xxCONECT      H56    1 O56
END   
HET    CM1            105
HETNAM     CM1 CARBOXYMYCOBACTIN S
FORMUL      CM1    C36 H51 Fe1 N5 O12

RESIDUE   CM2    102
CONECT      FE     4 O2   O36  O44  O46
CONECT      O2     2 FE   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C10
CONECT      C10    4 C8   N11  O14  H10
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C15  H12
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C10  C13
CONECT      C15    3 C12  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C39  H18
CONECT      C19    3 C18  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  C22
CONECT      C22    4 O21  C25 H221 H222
CONECT      C25    4 C22  C27 H251 H252
CONECT      C27    3 C25  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H29
CONECT      C30    4 N29  C31  C37  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  N35 H341 H342
CONECT      N35    3 C34  O36  C37
CONECT      O36    2 FE   N35
CONECT      C37    3 C30  N35  O38
CONECT      O38    1 C37
CONECT      C39    4 C18  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  N43 H421 H422
CONECT      N43    3 C42  O44  C45
CONECT      O44    2 FE   N43
CONECT      C45    4 N43  O46  C47  H45
CONECT      O46    2 FE   C45
CONECT      C47    3 C45  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    3 C54  O56  O57
CONECT      O56    1 C55
CONECT      O57    2 C55  H57
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
xxCONECT      H57    1 O57
END   
HET    CM2            102
HETNAM     CM2 CARBOXYMYCOBACTIN T
FORMUL      CM2    C35 H49 Fe1 N5 O12

RESIDUE   CM3     67
CONECT      C1     4 C2   C12  C14  H1
CONECT      C2     4 C1   O3   C21  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   F10  C11
CONECT      F10    1 C9
CONECT      C11    3 C4   C9   C12
CONECT      C12    4 C1   C11  C13  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C1   C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O18  C19
CONECT      O18    2 C17  H18
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      C21    3 C2   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  O27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      O27    2 C24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C29  C31  C35
CONECT      C31    4 N30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 N30  C34 H351 H352
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    CM3             67
HETNAM     CM3 (2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(
HETNAM   2 CM3 2-PIPERIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
FORMUL      CM3    C29 H32 F1 N1 O4

RESIDUE   CM4     64
CONECT      C1     4 C2   C11  C13  H1
CONECT      C2     4 C1   O3   C20  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   C11
CONECT      C11    4 C1   C10  C12  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    3 C1   C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O17  C18
CONECT      O17    2 C16  H17
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O26    2 C23  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 C27  N29 H281 H282
CONECT      N29    3 C28  C30  C33
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N29  C32 H331 H332
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 O17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    CM4             64
HETNAM     CM4 (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLI
HETNAM   2 CM4 DIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
FORMUL      CM4    C28 H31 N1 O4

RESIDUE   CM5     76
CONECT      C7     4 C8   C6   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C6  H111 H112
CONECT      C6     4 C7   C11  C5   H6
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2  H31A H32A
CONECT      C2     4 C3   C1  H21A H22A
CONECT      C1     4 C2   O12  H11  H12
CONECT      O12    2 C1   C13
CONECT      C13    4 O12  C18  O14  H13
CONECT      C18    4 C13  O22  C17  H18
CONECT      O22    2 C18  H22
CONECT      C17    4 C18  O21  C16  H17
CONECT      O21    2 C17  H21
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C19  C16  H15
CONECT      C19    4 C15  O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      C16    4 C17  C15  O23  H16
CONECT      O23    2 C16  C24
CONECT      C24    4 O23  O25  C29  H24
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C30  C27  H26
CONECT      C30    4 C26  O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      C27    4 C26  O32  C28  H27
CONECT      O32    2 C27  H32
CONECT      C28    4 C27  O33  C29  H28
CONECT      O33    2 C28  H33
CONECT      C29    4 C24  C28  O34  H29
CONECT      O34    2 C29  H34
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H6     1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H22    1 O22
CONECT      H17    1 C17
CONECT      H21    1 O21
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 O20
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
CONECT      H27    1 C27
CONECT      H32    1 O32
CONECT      H28    1 C28
CONECT      H33    1 O33
CONECT      H29    1 C29
CONECT      H34    1 O34
END   
HET    CM5             76
HETSYN     CM5 5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GL
HETSYN   2 CM5 UCOPYRANOSIDE; CYMAL-5
HETNAM     CM5 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE
FORMUL      CM5    C23 H42 O11

RESIDUE   CM6     44
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C7
CONECT      N1     3 C1   C2   H1
CONECT      C2     3 N1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N2   H4
CONECT      N2     2 C4   C5
CONECT      C5     3 N2   C6   H5
CONECT      C6     3 C2   C5   H6
CONECT      C7     4 C1   N3   C14  H7
CONECT      N3     3 C7   S1   HA
CONECT      S1     4 N3   O2   O3   C8
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C8     3 S1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N4   C13
CONECT      N4     2 C12  S2
CONECT      S2     2 N4   N5
CONECT      N5     2 S2   C13
CONECT      C13    3 C8   C12  N5
CONECT      C14    3 C7   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HA     1 N3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    CM6             44
HETNAM     CM6 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PH
HETNAM   2 CM6 ENYL-N-PYRIDIN-4-YLACETAMIDE
FORMUL      CM6    C19 H15 N5 O3 S2

RESIDUE   CMA     35
CONECT      CA     4 CB   C    N    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      O      1 C
CONECT      C      3 CA   O    OXT
CONECT      C1     4 C2   N    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O1   O2
CONECT      O1     1 C3
CONECT      O2     2 C3   HO2
CONECT      N      3 CA   C1   H
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ  HH21
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
CONECT      H      1 N
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT      HXT    1 OXT
END   
HET    CMA             35
HETNAM     CMA N2-(CARBOXYETHYL)-L-ARGININE
FORMUL      CMA    C9 H18 N4 O4

RESIDUE   CMB     62
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   HC6
CONECT      N7     3 C3   C8   C17
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C4   C8   HC9
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    3 C8   N12  O45
CONECT      N12    3 C11  C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    3 C13  C26  C30
CONECT      C17    4 N7   C18 H171 H172
CONECT      C18    4 C17  C21  C25 H118
CONECT      C21    4 C18  C22  H21 H211
CONECT      C22    4 C21  C23  H22 H221
CONECT      C23    4 C22  C24  H23 H231
CONECT      C24    4 C23  C25  C31 H224
CONECT      C25    4 C18  C24 H251 H252
CONECT      C26    3 C14  C27  H26
CONECT      C27    3 C26  C28  CL1
CONECT      C28    4 C27  C29  H28 H281
CONECT      C29    4 C28  C30  CL2  H29
CONECT      C30    3 C14  C29  H30
CONECT      C31    3 C24  N32  N53
CONECT      N32    2 C31  H32
CONECT      CL1    1 C27
CONECT      CL2    1 C29
CONECT      O45    1 C11
CONECT      N53    3 C31 H531 H532
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H118    1 C18
CONECT      H21    1 C21
CONECT     H211    1 C21
CONECT      H22    1 C22
CONECT     H221    1 C22
CONECT      H23    1 C23
CONECT     H231    1 C23
CONECT     H224    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H281    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 N32
CONECT     H531    1 N53
CONECT     H532    1 N53
END   
HET    CMB             62
HETNAM     CMB 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXY
HETNAM   2 CMB LIC ACID 3,5-DICHLORO-BENZYLAMIDE
FORMUL      CMB    C25 H30 Cl2 N4 O1

RESIDUE   CMC     90
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     4 S1P  C2   H11  H12
CONECT      C2     3 C1   O21  O22
CONECT      O21    1 C2
CONECT      O22    2 C2  HO22
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HO22    1 O22
END   
HET    CMC             90
HETNAM     CMC CARBOXYMETHYL COENZYME *A
FORMUL      CMC    C23 H38 N7 O18 P3 S1

RESIDUE   CMD     80
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      N3'    3 C3'  C33  C53
CONECT      C33    4 N3'  C23  C73  H33
CONECT      C23    4 C33  O16 H231 H232
CONECT      O16    2 C23  C63
CONECT      C63    4 O16  C53 H631 H632
CONECT      C53    4 N3'  C63 H531 H532
CONECT      C73    2 C33  N73
CONECT      N73    1 C73
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H33    1 C33
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H531    1 C53
CONECT     H532    1 C53
END   
HET    CMD             80
HETNAM     CMD 3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN
FORMUL      CMD    C32 H34 N2 O12

RESIDUE   CME     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     4 SD   CZ   HE2  HE3
CONECT      CZ     4 CE   OH   HZ2  HZ3
CONECT      OH     2 CZ   HH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    CME             22
HETNAM     CME S,S-(2-HYDROXYETHYL)THIOCYSTEINE
FORMUL      CME    C5 H11 N1 O3 S2

RESIDUE   CMF     63
CONECT      C24    4 C26  N2  H241 H242
CONECT      C26    4 C24  O4  H261 H262
CONECT      O4     2 C26  C27
CONECT      C27    4 O4   C25 H271 H272
CONECT      C25    4 C27  N2  H251 H252
CONECT      N2     3 C24  C25  C23
CONECT      C23    3 N2   O3   C22
CONECT      O3     1 C23
CONECT      C22    4 C23  N1  H221 H222
CONECT      N1     3 C22  C1   C9
CONECT      C1     3 N1   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C8   C4
CONECT      C8     3 C5   O2   O1
CONECT      O2     1 C8
CONECT      O1     2 C8   H1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C16  C9
CONECT      C16    4 C7   C17  C18  H16
CONECT      C17    4 C16  C20 H171 H172
CONECT      C20    4 C17  C21 H201 H202
CONECT      C21    4 C20  C19 H211 H212
CONECT      C19    4 C21  C18 H191 H192
CONECT      C18    4 C16  C19 H181 H182
CONECT      C9     3 N1   C7   C10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 C6
CONECT      H1     1 O1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    CMF             63
HETNAM     CMF 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1
HETNAM   2 CMF H-INDOLE-6-CARBOXYLIC ACID
FORMUL      CMF    C27 H30 N2 O4

RESIDUE   CMG     35
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   C9
CONECT      C9     4 O6   C10  H92  H91
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      N2     3 C2   H22  H21
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C10  C14 H152 H151
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H22    1 N2
CONECT      H21    1 N2
CONECT      H10    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
END   
HET    CMG             35
HETNAM     CMG 6-O-CYCLOHEXYLMETHYL GUANINE
FORMUL      CMG    C12 H17 N5 O1

RESIDUE   CMH     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      CM     4 HG   HM1  HM2  HM3
CONECT      HG     2 SG   CM
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    CMH             18
HETNAM     CMH S-(METHYLMERCURY)-L-CYSTEINE
FORMUL      CMH    C4 H9 Hg1 N1 O2 S1

RESIDUE   CMI     60
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   HC6
CONECT      N7     3 C3   C8   C17
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C4   C8   HC9
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    3 C8   N12  O45
CONECT      N12    3 C11  C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    3 C13  C26  C30
CONECT      C17    4 N7   C18 H171 H172
CONECT      C18    3 C17  C21  C25
CONECT      C21    3 C18  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C31
CONECT      C25    3 C18  C24  H25
CONECT      C26    3 C14  C27  H26
CONECT      C27    3 C26  C28  C33
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C37
CONECT      C30    3 C14  C29  H30
CONECT      C31    3 C24  N32  N53
CONECT      N32    3 C31 H321 H322
CONECT      C33    4 C27 H331 H332 H333
CONECT      C37    4 C29 H371 H372 H373
CONECT      O45    1 C11
CONECT      N53    2 C31  H53
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H53    1 N53
END   
HET    CMI             60
HETNAM     CMI 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXY
HETNAM   2 CMI LIC ACID 3,5-DIMETHYL-BENZYLAMIDE
FORMUL      CMI    C27 H28 N4 O1

RESIDUE   CMK     62
CONECT      N1C    3 C2C  C6C  C1'
CONECT      C2C    3 N1C  N3C  O2C
CONECT      N3C    2 C2C  C4C
CONECT      C4C    3 N3C  C5C  N4C
CONECT      C5C    3 C4C  C6C  H5C
CONECT      C6C    3 N1C  C5C  H6C
CONECT      O2C    1 C2C
CONECT      N4C    3 C4C H4C1 H4C2
CONECT      C1'    4 N1C  C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  HB
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O2
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O6     2 C2   C6
CONECT      C2     4 O6   O2   C3   C1
CONECT      O2     2 PA   C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 O6   C5   C7   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C1     3 C2   O1X  O1Y
CONECT      O1X    2 C1   H1X
CONECT      O1Y    1 C1
CONECT      O5     2 C5   HD
CONECT      C8     4 C7   O8  H8C1 H8C2
CONECT      O8     2 C8   H8
CONECT      O7     2 C7   HE
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
CONECT     H4C1    1 N4C
CONECT     H4C2    1 N4C
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HB     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO1A    1 O1A
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H1X    1 O1X
CONECT      HD     1 O5
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H8     1 O8
CONECT      HE     1 O7
END   
HET    CMK             62
HETSYN     CMK CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID
HETNAM     CMK CYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO
HETNAM   2 CMK -PYRANOSONIC ACID
FORMUL      CMK    C17 H26 N3 O15 P1

RESIDUE   CMM     76
CONECT      O13    1 C11
CONECT      C11    3 O13  O12  C10
CONECT      O12    2 C11  H12
CONECT      C10    3 C11  O14  C7
CONECT      O14    1 C10
CONECT      C7     3 C10  C8   C3
CONECT      C8     3 C7   N9   H8
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   N9   C5
CONECT      N9     3 C8   C4   H9
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   C15
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  C23
CONECT      C23    4 C20  C24 H231 H232
CONECT      C24    4 C23  C25  N29  H24
CONECT      C25    3 C24  O26  O28
CONECT      O26    2 C25  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      O28    1 C25
CONECT      N29    3 C24  C30  H29
CONECT      C30    3 N29  O38  C31
CONECT      O38    1 C30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33  C37  H32
CONECT      C33    4 C32  N34 H331 H332
CONECT      C37    4 C32  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  N34 H351 H352
CONECT      N34    3 C33  C35  C39
CONECT      C39    3 N34  N41  N40
CONECT      N41    2 C39  H41
CONECT      N40    3 C39 H401 H402
CONECT      H12    1 O12
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H29    1 N29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H41    1 N41
CONECT     H401    1 N40
CONECT     H402    1 N40
END   
HET    CMM             76
HETNAM     CMM 2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4
HETNAM   2 CMM -[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC AC
HETNAM   3 CMM ID METHYL ESTER
FORMUL      CMM    C30 H35 N5 O6

RESIDUE   CMN     25
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   O6   H62  H61
CONECT      C7     3 C1   C5   H7
CONECT      N1     3 C1   H12  H11
CONECT      O2     2 C2  H2O1
CONECT      O3     2 C3  H3O1
CONECT      O4     2 C4  H4O1
CONECT      O6     2 C6   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H7     1 C7
CONECT      H12    1 N1
CONECT      H11    1 N1
CONECT     H2O1    1 O2
CONECT     H3O1    1 O3
CONECT     H4O1    1 O4
CONECT      H6     1 O6
END   
HET    CMN             25
HETNAM     CMN (1R,2R,3S,6R)-6-AMINO-4-(HYDROXYMETHYL)CYCLOHEX-4-ENE-1
HETNAM   2 CMN ,2,3-TRIOL
FORMUL      CMN    C7 H13 N1 O4

RESIDUE   CMO      2
CONECT      C      1 O
CONECT      O      1 C
END   
HET    CMO              2
HETNAM     CMO CARBON MONOXIDE
FORMUL      CMO    C1 O1

RESIDUE   CMP     34
CONECT      P      4 O1P  O2P  O5'  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    CMP             34
HETSYN     CMP CYCLIC AMP; CAMP
HETNAM     CMP ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE
FORMUL      CMP    C10 H12 N5 O6 P1

RESIDUE   CMQ     63
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   N1
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3  H21A H22A
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N1     3 C1   C9   HN1
CONECT      C9     4 N1   C11  C10  H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C10    3 C9   O3   N2
CONECT      O3     1 C10
CONECT      N2     3 C10  C15  HN2
CONECT      C15    4 N2   C16  C17  H15
CONECT      C16    4 C15  O4   C24  H16
CONECT      O4     2 C16  HO4
CONECT      C24    4 C16 H241 H242 H243
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C18  C21  H19
CONECT      C21    3 C19  C23  H21
CONECT      C23    3 C21  O5   C22
CONECT      O5     2 C23  HO5
CONECT      C22    3 C23  C20  H22
CONECT      C20    3 C18  C22  H20
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO4    1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      HO5    1 O5
CONECT      H22    1 C22
CONECT      H20    1 C20
END   
HET    CMQ             63
HETNAM     CMQ N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HY
HETNAM   2 CMQ DROXYBENZYL)PROPYL]-L-LEUCINAMIDE
FORMUL      CMQ    C24 H32 N2 O5

RESIDUE   CMR     36
CONECT      P      4 CMP  OP1  O5'  OP3
CONECT      CMP    4 P   HMP1 HMP2 HMP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H41  H42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT     HMP1    1 CMP
CONECT     HMP2    1 CMP
CONECT     HMP3    1 CMP
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    CMR             36
HETNAM     CMR 2'-DEOXY-CYTIDINE-5'-RP-MONOMETHYLPHOSPHONATE
FORMUL      CMR    C10 H16 N3 O6 P1

RESIDUE   CMS     17
CONECT      C1     3 N1   N3   O3
CONECT      C2     4 N3   H21  H22  H23
CONECT      C3     4 C4   N3   H31  H32
CONECT      C4     3 C3   O1   O2
CONECT      N1     3 C1  HN11 HN12
CONECT      N3     3 C1   C2   C3
CONECT      O1     1 C4
CONECT      O2     2 C4   HO2
CONECT      O3     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO2    1 O2
END   
HET    CMS             17
HETNAM     CMS CARBAMOYL SARCOSINE
FORMUL      CMS    C4 H8 N2 O3

RESIDUE   CMT     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    C1
CONECT      C1     4 OXT  H11  H12  H13
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    CMT             17
HETNAM     CMT O-METHYLCYSTEINE
FORMUL      CMT    C4 H9 N1 O2 S1

RESIDUE   CMU     27
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C15
CONECT      C3     3 C2   C4   N11
CONECT      C4     4 C3   N5  H4C1 H4C2
CONECT      N5     3 C4   C6   C9
CONECT      C6     4 N5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 N5   C8   N10
CONECT      N10    2 C9   H10
CONECT      N11    3 C3   C12  HN1
CONECT      C12    3 N11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  HN2
CONECT      C15    3 C2   N14  O16
CONECT      O16    1 C15
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H10    1 N10
CONECT      HN1    1 N11
CONECT      HN2    1 N14
END   
HET    CMU             27
HETSYN     CMU 5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE-2
HETSYN   2 CMU ,4(1H,3H)-DIONE
HETNAM     CMU 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL
FORMUL      CMU    C9 H11 Cl1 N4 O2

RESIDUE   CMX     89
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1   H21  H22
CONECT      C1     4 C2P  C2   H11  H12
CONECT      C2     3 C1   O21  O22
CONECT      O21    1 C2
CONECT      O22    2 C2   HO2
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O22
END   
HET    CMX             89
HETNAM     CMX CARBOXYMETHYLDETHIA COENZYME *A
FORMUL      CMX    C23 H38 N7 O18 P3

RESIDUE   CMY     27
CONECT      O1Y    2 C1Y  H1Y
CONECT      C1Y    3 O1Y  N1Y  O1
CONECT      N1Y    3 C1Y  C2Y  H1
CONECT      C2Y    4 N1Y  C3Y H2Y1 H2Y2
CONECT      C3Y    4 C2Y  C4Y H3Y1 H3Y2
CONECT      C4Y    4 C3Y  C5Y H4Y1 H4Y2
CONECT      C5Y    4 C4Y  C6Y H5Y1 H5Y2
CONECT      C6Y    4 C5Y  C7Y H6Y1 H6Y2
CONECT      C7Y    4 C6Y  N2Y H7Y1 H7Y2
CONECT      N2Y    3 C7Y  H11  H12
CONECT      O1     1 C1Y
CONECT      H1Y    1 O1Y
CONECT      H1     1 N1Y
CONECT     H2Y1    1 C2Y
CONECT     H2Y2    1 C2Y
CONECT     H3Y1    1 C3Y
CONECT     H3Y2    1 C3Y
CONECT     H4Y1    1 C4Y
CONECT     H4Y2    1 C4Y
CONECT     H5Y1    1 C5Y
CONECT     H5Y2    1 C5Y
CONECT     H6Y1    1 C6Y
CONECT     H6Y2    1 C6Y
CONECT     H7Y1    1 C7Y
CONECT     H7Y2    1 C7Y
CONECT      H11    1 N2Y
CONECT      H12    1 N2Y
END   
HET    CMY             27
HETNAM     CMY (6-AMINOHEXYL)CARBAMIC ACID
FORMUL      CMY    C7 H16 N2 O2

RESIDUE   CMZ     42
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   O8   C19
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H91  H92
CONECT      C10    4 C9   O11  C12  H10
CONECT      O11    2 C10 HO11
CONECT      C12    4 C10  N13 H121 H122
CONECT      N13    3 C12  C14  C18
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 N13  C17 H181 H182
CONECT      C19    3 C2   C7   H19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     HO11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
END   
HET    CMZ             42
HETSYN     CMZ (S)-1-(2,5-dimethylphenoxy)-3-morpholinopropan-2-ol
HETNAM     CMZ (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-o
HETNAM   2 CMZ l
FORMUL      CMZ    C15 H23 N1 O3

RESIDUE    CN      3
CONECT      C1     2 N1   H1
CONECT      N1     1 C1
CONECT      H1     1 C1
END   
HET    CN               3
HETNAM     CN  CYANIDE
FORMUL      CN     C1 H1 N1

RESIDUE   CN1     24
CONECT      FE2    4 O23  O2A  O2B  O2U
CONECT      O3A    2 FE3  H3A
CONECT      O3B    2 FE3  H3B
CONECT      O3U    2 FE3  O23
CONECT      O23    3 FE2  FE3  O3U
CONECT      O13    2 FE1  FE3
CONECT      O12    2 FE1  H12
CONECT      O1A    2 FE1  H1A
CONECT      O1B    2 FE1  H1B
CONECT      O1U    2 FE1  H1U
CONECT      O2A    2 FE2  H2A
CONECT      O2B    2 FE2  H2B
CONECT      O2U    2 FE2  H2U
CONECT      H3A    1 O3A
CONECT      H3B    1 O3B
CONECT      H12    1 O12
CONECT      H1A    1 O1A
CONECT      H1B    1 O1B
CONECT      H1U    1 O1U
CONECT      H2A    1 O2A
CONECT      H2B    1 O2B
CONECT      H2U    1 O2U
END   
HET    CN1             24
HETNAM     CN1 OXO-IRON CLUSTER 2
FORMUL      CN1    Fe3 H9 O12

RESIDUE   CN2     55
CONECT      O4     1 C12
CONECT      C12    3 O4   C13  N1
CONECT      C13    4 C12  S1  H131 H132
CONECT      S1     2 C13  HS1
CONECT      N1     3 C12  C11  HN1
CONECT      C11    4 N1   C14  C10  H11
CONECT      C14    3 C11  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     3 C9   C7   C22
CONECT      C7     3 C8   C5   H7
CONECT      C5     3 C7   C3   O3
CONECT      C3     3 C5   C1   O2
CONECT      C1     3 C3   O1   C22
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   H21  H22  H23
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   H41  H42  H43
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   H61  H62  H63
CONECT      C22    3 C8   C1   C21
CONECT      C21    3 C14  C22  C20
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C17  H19
CONECT      C17    3 C19  C16  O6
CONECT      C16    3 C15  C17  O5
CONECT      O5     1 C16
CONECT      O6     2 C17  C18
CONECT      C18    4 O6  H181 H182 H183
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HS1    1 S1
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H7     1 C7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    CN2             55
HETNAM     CN2 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRA
HETNAM   2 CN2 HYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE
FORMUL      CN2    C22 H25 N1 O6 S1

RESIDUE   CNA     73
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  C4'  C3D  H4D
CONECT      C4'    4 C4D  C1D H4'1 H4'2
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 C4'  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    CNA             73
HETNAM     CNA CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      CNA    C22 H29 N7 O13 P2

RESIDUE   CNB     22
CONECT      FE1    4 O13  O12  O1A  O1B
CONECT      O3A    2 FE3  H3A
CONECT      O3B    2 FE3  H3B
CONECT      O3U    2 FE3  H3U
CONECT      O23    2 FE2  FE3
CONECT      O13    2 FE1  FE3
CONECT      O12    2 FE1  FE2
CONECT      O1A    2 FE1  H1A
CONECT      O1B    2 FE1  H1B
CONECT      O2A    2 FE2  H2A
CONECT      O2B    2 FE2  H2B
CONECT      O2U    2 FE2  H2U
CONECT      H3A    1 O3A
CONECT      H3B    1 O3B
CONECT      H3U    1 O3U
CONECT      H1A    1 O1A
CONECT      H1B    1 O1B
CONECT      H2A    1 O2A
CONECT      H2B    1 O2B
CONECT      H2U    1 O2U
END   
HET    CNB             22
HETNAM     CNB OXO-IRON CLUSTER 1
FORMUL      CNB    Fe3 H8 O11

RESIDUE   CNC    181
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C5   C7
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N23  C10  C12
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    3 N24  C15  C17
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    3 N24  C1   C18
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C5M  C6B
CONECT      C5M    4 C5B HM51 HM52 HM53
CONECT      C6B    3 C5B  C6M  C7B
CONECT      C6M    4 C6B HM61 HM62 HM63
CONECT      C7B    3 C8B  C6B  H7B
CONECT      N1A    1 C1A
CONECT      C1A    2 CO   N1A
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT     HM61    1 C6M
CONECT     HM62    1 C6M
CONECT     HM63    1 C6M
CONECT      H7B    1 C7B
END   
HET    CNC            181
HETNAM     CNC CO-CYANOCOBALAMIN
FORMUL      CNC    C63 H88 Co1 N14 O14 P1

RESIDUE   CND     71
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  C1N  H1D
CONECT      C1N    3 C1D  C2N  C6N
CONECT      C2N    3 C1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  N5N  H4N
CONECT      N5N    3 C4N  C6N  H5N
CONECT      C6N    3 C1N  N5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 N5N
CONECT      H6N    1 C6N
END   
HET    CND             71
HETNAM     CND 5-BETA-D-RIBOFURANOSYLNICOTINAMIDE ADENINE DINUCLEOTIDE
FORMUL      CND    C21 H27 N7 O14 P2

RESIDUE   CNE     80
CONECT      C24    3 C25  C23  H24
CONECT      C25    3 C24  C20  O8
CONECT      C20    3 C25  C21  C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C24  C22  H23
CONECT      C26    3 C22  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  O7   O6
CONECT      O7     2 C28  C29
CONECT      O6     1 C28
CONECT      C29    4 O7  H291 H292 H293
CONECT      O8     2 C25  C30
CONECT      C30    4 O8   C31 H301 H302
CONECT      C31    4 C30 H311 H312 H313
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    3 C19  N2   O5
CONECT      N2     3 C18  C14  HN2
CONECT      O5     1 C18
CONECT      C14    4 N2   C13  C15  H14
CONECT      C13    3 C14  O4   N1
CONECT      C15    4 C14  C17  C16  H15
CONECT      C17    4 C15 H171 H172 H173
CONECT      C16    4 C15 H161 H162 H163
CONECT      O4     1 C13
CONECT      N1     3 C13  C10  HN1
CONECT      C10    4 N1   C9   C11  H10
CONECT      C9     3 C10  C8   O1
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O2   O3
CONECT      O2     2 C12  HO2
CONECT      O3     1 C12
CONECT      C8     4 C9   S1   H81  H82
CONECT      O1     1 C9
CONECT      S1     2 C8   C7
CONECT      C7     4 S1   C6   H71  H72
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   F1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   CL1
CONECT      F1     1 C5
CONECT      CL1    1 C1
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO2    1 O2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    CNE             80
HETNAM     CNE (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ET
HETNAM   2 CNE HOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-
HETNAM   3 CNE D-VALYL]AMINO}-4-OXOPENTANOIC ACID
FORMUL      CNE    C31 H36 Cl1 F1 N2 O8 S1

RESIDUE   CNF     24
CONECT      OU     3 FE1  FE2  FE3
CONECT      O3A    2 FE3  H3A
CONECT      O3B    2 FE3  H3B
CONECT      O3U    2 FE3  H3U
CONECT      O23    2 FE2  FE3
CONECT      O13    2 FE3  H13
CONECT      O12    2 FE1  FE2
CONECT      O1A    2 FE1  H1A
CONECT      O1B    2 FE1  H1B
CONECT      O1U    2 FE1  H1U
CONECT      O2A    2 FE2  H2A
CONECT      O2B    2 FE2  H2B
CONECT      H3A    1 O3A
CONECT      H3B    1 O3B
CONECT      H3U    1 O3U
CONECT      H13    1 O13
CONECT      H1A    1 O1A
CONECT      H1B    1 O1B
CONECT      H1U    1 O1U
CONECT      H2A    1 O2A
CONECT      H2B    1 O2B
END   
HET    CNF             24
HETNAM     CNF OXO-IRON CLUSTER 3
FORMUL      CNF    Fe3 H9 O12

RESIDUE   CNH     13
CONECT      C1     4 C2   C3   C4   O6
CONECT      C2     4 C1  HC21 HC22 HC23
CONECT      C3     4 C1  HC31 HC32 HC33
CONECT      C4     2 C1   N5
CONECT      O6     2 C1   HO6
CONECT      N5     1 C4
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC23    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
CONECT      HO6    1 O6
END   
HET    CNH             13
HETSYN     CNH ACETONE CYANOHYDRIN
HETNAM     CNH 2-HYDROXY-2-METHYLPROPANENITRILE
FORMUL      CNH    C4 H7 N1 O1

RESIDUE   CNL     29
CONECT      C1     4 C2   C6   C7   O
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C8   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   H71  H72  H73
CONECT      C8     4 C4   C9   C10  O
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      O      2 C1   C8
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CNL             29
HETSYN     CNL 1,8-CINEOLE
HETNAM     CNL 1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE
FORMUL      CNL    C10 H18 O1

RESIDUE   CNM      9
CONECT      C1     3 O1   N1   C2
CONECT      O1     1 C1
CONECT      N1     3 C1   HN1  HN2
CONECT      C2     4 C1   H21  H22  H23
CONECT      HN1    1 N1
CONECT      HN2    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    CNM              9
HETNAM     CNM ACETAMIDE
FORMUL      CNM    C2 H5 N1 O1

RESIDUE   CNN      5
CONECT      N1     3 C   HN11 HN12
CONECT      C      2 N1   N2
CONECT      N2     1 C
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    CNN              5
HETNAM     CNN CYANAMIDE
FORMUL      CNN    C1 H2 N2

RESIDUE   CNO     72
CONECT      C1     3 O2   O3   C4
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      C4     4 C1   C5   C6   O7
CONECT      C5     4 C4  HC51 HC52 H53C
CONECT      C6     4 C4  HC61 HC62 HC63
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C11
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C13 H10C
CONECT      C11    3 C8   C12 H11C
CONECT      C12    3 C11  C13 H12C
CONECT      C13    3 C10  C12  C14
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 H17N
CONECT      C18    3 N17  C19  C20
CONECT      C19    3 C18  C23 H19C
CONECT      C20    3 C18  C21 H20C
CONECT      C21    3 C20  C22 H21C
CONECT      C22    3 C21  C23 H22C
CONECT      C23    3 C19  C22  N24
CONECT      N24    3 C23  C25 H24N
CONECT      C25    3 N24  O26  C27
CONECT      O26    1 C25
CONECT      C27    4 C25  C28 H271 H272
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30 H29C
CONECT      C30    3 C29  C33 H30C
CONECT      C31    3 C28  C32 H31C
CONECT      C32    3 C31  C33 H32C
CONECT      C33    3 C30  C32  O34
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36  C37  C38
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 C35 H371 H372 H373
CONECT      C38    3 C35  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38 H40O
CONECT      HO2    1 O2
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     H53C    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HC9    1 C9
CONECT     H10C    1 C10
CONECT     H11C    1 C11
CONECT     H12C    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H17N    1 N17
CONECT     H19C    1 C19
CONECT     H20C    1 C20
CONECT     H21C    1 C21
CONECT     H22C    1 C22
CONECT     H24N    1 N24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H29C    1 C29
CONECT     H30C    1 C30
CONECT     H31C    1 C31
CONECT     H32C    1 C32
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
xxCONECT     H40O    1 O40
END   
HET    CNO             72
HETNAM     CNO 2-{4-[(3{2-[4-(1-CARBOXY-1-METHYL-ETHOXY)-PHENYL]-ACETY
HETNAM   2 CNO LAMINO}-PHENYLCARBAMOYL)-METHYL]-PHENOXY}-2-METHYL-PROP
HETNAM   3 CNO IONIC ACID
FORMUL      CNO    C30 H32 N2 O8

RESIDUE   CNP     46
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      C2     4 C1   C12  C3   O6
CONECT      C12    4 C2   C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13 H141 H142
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT     HO1B    1 O1B
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
END   
HET    CNP             46
HETNAM     CNP 2-PROPENYL-N-ACETYL-NEURAMIC ACID
FORMUL      CNP    C14 H23 N1 O8

RESIDUE   CNQ     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C3   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   N10  C14
CONECT      N10    2 C4   C9
CONECT      C11    3 C5   N12  O13
CONECT      N12    3 C11 H121 H122
CONECT      O13    1 C11
CONECT      C14    3 C9   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18 CL24
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT     CL24    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    CNQ             30
HETSYN     CNQ 2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE
HETNAM     CNQ 3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE
FORMUL      CNQ    C15 H10 Cl1 N3 O1

RESIDUE   CNS     74
CONECT      C24    4 C23 H241 H242 H243
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  O2   H91  H92
CONECT      O2     2 C9   C8
CONECT      C8     3 O2   C7   O1
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      O1     1 C8
CONECT      C3     4 C4   C2   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C6   C4   H51  H52
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   H11  H12  H13
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    CNS             74
HETNAM     CNS HEXADECYL OCTANOATE
FORMUL      CNS    C24 H48 O2

RESIDUE   CNT     27
CONECT      N      3 CM   CA   H
CONECT      CM     4 N   HMC1 HMC2 HMC3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD2  CE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CL   CZ
CONECT      CL     1 CE2
CONECT      CZ     3 CE2  OH   CD1
CONECT      OH     2 CZ   HH
CONECT      CD1    3 CZ   CE1  HD1
CONECT      CE1    3 CG   CD1  HE1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HXT    1 OXT
END   
HET    CNT             27
HETSYN     CNT N-METHYL-3-CHLORO-TYROSINE
HETNAM     CNT N-METHYL-META-CHLORO-TYROSINE
FORMUL      CNT    C10 H12 Cl1 N1 O3

RESIDUE   CNY     85
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21  C53  H1
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31  H2
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H3
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  N61 H611 H612
CONECT      N61    3 C61 H11A H12A
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  C13
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62  H4
CONECT      C13    4 O52  C23  O43  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23  H5
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33  C14
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C13  C43
CONECT      C53    4 N21  C43 H531 H532
CONECT      C14    4 O33  C24  O54  H14
CONECT      C24    4 C14  N24  C34  H24
CONECT      N24    3 C24 H241 H242
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34  H6
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44  H7
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  N64 H641 H642
CONECT      N64    3 C64 H21A  H22
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT      H1     1 N21
CONECT      H31    1 C31
CONECT      H2     1 O31
CONECT      H41    1 C41
CONECT      H3     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H11A    1 N61
CONECT     H12A    1 N61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT      H4     1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H5     1 O23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H34    1 C34
CONECT      H6     1 O34
CONECT      H44    1 C44
CONECT      H7     1 O44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H21A    1 N64
CONECT      H22    1 N64
END   
HET    CNY             85
HETSYN     CNY CYCLIC NEOMYCIN
HETNAM     CNY 13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12-TETRAHYDROXYHEXA
HETNAM   2 CNY DECAHYDRO-2H-7,10-EPOXYPYRANO[2,3-B][1,10,4]BENZODIOXAZ
HETNAM   3 CNY ACYCLODODECIN-8-YL 2,6-DIAMINO-2,6-DIDEOXYHEXOPYRANOSID
HETNAM   4 CNY E
FORMUL      CNY    C23 H44 N6 O12

RESIDUE    CO      1
END   
HET    CO               1
HETNAM     CO  COBALT (II) ION
FORMUL      CO     Co1 2+

RESIDUE   CO1     73
CONECT      O24    2 C22  H24
CONECT      C22    4 O24  C18  C19  H22
CONECT      C18    4 C22  C14 H181 H182
CONECT      C14    3 C18  C9   C7
CONECT      C9     3 C14  C4   H9
CONECT      C4     4 C9   C1   H41  H42
CONECT      C1     4 C4   C3   C2   H1
CONECT      C3     4 C1   C8   C7   H3
CONECT      C8     4 C3   C11  H81  H82
CONECT      C11    4 C8   C5  H111 H112
CONECT      C5     4 C11  C12  C10  C2
CONECT      C12    4 C5  H121 H122 H123
CONECT      C10    4 C5   C13  C17  H10
CONECT      C13    4 C10  C6  H131 H132
CONECT      C6     4 C13  C2   H61  H62
CONECT      C2     4 C1   C5   C6   H2
CONECT      C17    4 C10  C21  C20  H17
CONECT      C21    4 C17 H211 H212 H213
CONECT      C20    4 C17  C23 H201 H202
CONECT      C23    4 C20  C25 H231 H232
CONECT      C25    4 C23  O27  C26  H25
CONECT      O27    2 C25  C26
CONECT      C26    4 C25  O27  C28  C29
CONECT      C28    4 C26 H281 H282 H283
CONECT      C29    4 C26 H291 H292 H293
CONECT      C7     4 C14  C3   C16  C15
CONECT      C16    4 C7  H161 H162 H163
CONECT      C15    4 C7   C19 H151 H152
CONECT      C19    4 C22  C15 H191 H192
CONECT      H24    1 O24
CONECT      H22    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H9     1 C9
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    CO1             73
HETSYN     CO1 24,25(S)-EPOXYCHOLESTEROL
HETNAM     CO1 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DI
HETNAM   2 CO1 METHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYD
HETNAM   3 CO1 RO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL
FORMUL      CO1    C27 H44 O2

RESIDUE   CO2      3
CONECT      C      2 O1   O2
CONECT      O1     1 C
CONECT      O2     1 C
END   
HET    CO2              3
HETNAM     CO2 CARBON DIOXIDE
FORMUL      CO2    C1 O2

RESIDUE   CO3      4
CONECT      C      3 O1   O2   O3
CONECT      O1     1 C
CONECT      O2     1 C
CONECT      O3     1 C
END   
HET    CO3              4
HETNAM     CO3 CARBONATE ION
FORMUL      CO3    C1 O3 2-

RESIDUE   CO4     52
CONECT      N2'    3 C2D H2'1 H2'2
CONECT      C2D    3 N2'  N3'  N1'
CONECT      N3'    2 C2D  C4D
CONECT      C4D    3 N3'  N4'  C4A
CONECT      N4'    3 C4D H4'1 H4'2
CONECT      C4A    3 C4D  C5D  C8A
CONECT      C5D    3 C4A  C6D  C51
CONECT      C6D    3 C5D  C7'  C8'
CONECT      C7'    3 C6D  N8'  H7'
CONECT      N8'    2 C7'  C8A
CONECT      C8A    3 C4A  N8'  N1'
CONECT      N1'    2 C2D  C8A
CONECT      C8'    4 C6D  N9' H8'1 H8'2
CONECT      N9'    3 C8'  C1'  C9'
CONECT      C1'    3 N9'  C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  O5'  C4'
CONECT      O5'    2 C5'  C5B
CONECT      C5B    4 O5' H5B1 H5B2 H5B3
CONECT      C4'    3 C5'  O4'  C3'
CONECT      O4'    2 C4'  C4B
CONECT      C4B    4 O4' H4B1 H4B2 H4B3
CONECT      C3'    3 C4'  O3'  C2'
CONECT      O3'    2 C3'  C3B
CONECT      C3B    4 O3' H3B1 H3B2 H3B3
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C9'    4 N9' H9'1 H9'2 H9'3
CONECT      C51    4 C5D H511 H512 H513
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H7'    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT      H6'    1 C6'
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5B3    1 C5B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H4B3    1 C4B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3B3    1 C3B
CONECT      H2'    1 C2'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
END   
HET    CO4             52
HETNAM     CO4 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILI
HETNAM   2 CO4 NO)METHYL]PYRIDO[2,3-D]PYRIMIDINE
FORMUL      CO4    C19 H24 N6 O3

RESIDUE   CO5     16
CONECT      O1     3 CO  HO11 HO12
CONECT      O2     3 CO  HO21 HO22
CONECT      O3     3 CO  HO31 HO32
CONECT      O4     3 CO  HO41 HO42
CONECT      O5     3 CO  HO51 HO52
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
END   
HET    CO5             16
HETNAM     CO5 COBALT ION,5 WATERS COORDINATED
FORMUL      CO5    Co1 H10 O5 3+

RESIDUE   CO6     95
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H1
CONECT      C3B    4 C2B  O3B  C4B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O9A    2 P3B  HO9
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  H3
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      O1     1 C1
CONECT      C1     3 S1P  O1   C3
CONECT      C2     4 C3   H11  H12  H13
CONECT      C3     4 C1   C2   C4   H4
CONECT      C4     4 C3   H41  H42  H43
CONECT      H2     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H1     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO8    1 O8A
xxCONECT      HO9    1 O9A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      H3     1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H4     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    CO6             95
HETSYN     CO6 IB-CO6
HETNAM     CO6 ISOBUTYRYL-COENZYME A
FORMUL      CO6    C25 H42 N7 O17 P3 S1

RESIDUE   CO8    107
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1'
CONECT      C1'    3 S1P  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    CO8            107
HETNAM     CO8 OCTANOYL-COENZYME A
FORMUL      CO8    C29 H50 N7 O17 P3 S1

RESIDUE   CO9     57
CONECT      C1     4 C2  H11A  H12  H13
CONECT      N1     3 C2  HN11 HN12
CONECT      O1     1 C5
CONECT      C2     4 C1   N1   C3   H2
CONECT      N2     2 C3   C4
CONECT      O2     1 C10
CONECT      C3     3 C2   N2   O5
CONECT      N3     3 C5   C6   C9
CONECT      O3     2 C21  HO3
CONECT      C4     3 N2   C5   C22
CONECT      N4     3 C10  C11  HN4
CONECT      O4     1 C21
CONECT      C5     3 O1   N3   C4
CONECT      N5     3 C14  C15  HN5
CONECT      O5     2 C3   C22
CONECT      C6     4 N3   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 N3   C8   C10  H9
CONECT      C10    3 O2   N4   C9
CONECT      C11    4 N4   C12  C21  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 N5   C13  H14
CONECT      C15    3 N5   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C13  C15  C19
CONECT      C21    3 O3   O4   C11
CONECT      C22    3 C4   O5   H22
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HN4    1 N4
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
END   
HET    CO9             57
HETNAM     CO9 1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL-4-YL}CARBONYL)-L-P
HETNAM   2 CO9 ROLYL-L-TRYPTOPHAN
FORMUL      CO9    C22 H25 N5 O5

RESIDUE   COA     84
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  HS1
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      HS1    1 S1P
END   
HET    COA             84
HETNAM     COA COENZYME A
FORMUL      COA    C21 H36 N7 O16 P3 S1

RESIDUE   COB    183
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C5   C7
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N23  C10  C12
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    3 N24  C15  C17
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    3 N24  C1   C18
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C5M  C6B
CONECT      C5M    4 C5B HM51 HM52 HM53
CONECT      C6B    3 C5B  C6M  C7B
CONECT      C6M    4 C6B HM61 HM62 HM63
CONECT      C7B    3 C8B  C6B  H7B
CONECT      C1A    4 CO  H1A1 H1A2 H1A3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT     HM61    1 C6M
CONECT     HM62    1 C6M
CONECT     HM63    1 C6M
CONECT      H7B    1 C7B
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1A3    1 C1A
END   
HET    COB            183
HETNAM     COB CO-METHYLCOBALAMIN
FORMUL      COB    C63 H91 Co1 N13 O14 P1

RESIDUE   COC     43
CONECT      C1     4 O5   H2   H3   H4
CONECT      O5     2 C1   C6
CONECT      C6     3 O5   O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   C10  C29  H9
CONECT      C10    4 C8   N12  C18  H11
CONECT      N12    3 C10  C14  C24
CONECT      C14    4 N12  H15  H16  H17
CONECT      C18    4 C10  C21  H19  H20
CONECT      C21    4 C18  C24  H22  H23
CONECT      C24    4 N12  C21  C26  H25
CONECT      C26    4 C24  C29  H27  H28
CONECT      C29    4 C8   C26  O1   H30
CONECT      O1     2 C29  C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C13
CONECT      C5     3 C4   C7   H6
CONECT      C7     3 C5   C9   H8
CONECT      C9     3 C7   C11  H10
CONECT      C11    3 C9   C13  H12
CONECT      C13    3 C4   C11  H14
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H9     1 C8
CONECT      H11    1 C10
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H30    1 C29
CONECT      H6     1 C5
CONECT      H8     1 C7
CONECT      H10    1 C9
CONECT      H12    1 C11
CONECT      H14    1 C13
END   
HET    COC             43
HETNAM     COC COCAINE
FORMUL      COC    C17 H21 N1 O4

RESIDUE   COD     79
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N10
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6  HN71 HN72
CONECT      N8     2 C5   C9
CONECT      C9     3 N8   N10  HC9
CONECT      N10    3 C4   C9   C11
CONECT      C11    4 N10  C12  O17 HC11
CONECT      C12    4 C11  O13  C14 HC12
CONECT      O13    2 C12 HO13
CONECT      C14    4 C12  O15  C16 HC14
CONECT      O15    2 C14 HO15
CONECT      C16    4 C14  O17  C18 HC16
CONECT      O17    2 C11  C16
CONECT      C18    4 C16  O19 H181 H182
CONECT      O19    2 C18  P20
CONECT      P20    4 O19  O21  O22  O23
CONECT      O21    2 P20 HO21
CONECT      O22    1 P20
CONECT      O23    2 P20  P24
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    2 P24 HO25
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C29  O33  C34 HC32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  S44 H431 H432
CONECT      S44    2 C43 HS44
CONECT      HC2    1 C2
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HC9    1 C9
CONECT     HC11    1 C11
CONECT     HC12    1 C12
CONECT     HO13    1 O13
CONECT     HC14    1 C14
CONECT     HO15    1 O15
CONECT     HC16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
xxCONECT     HO21    1 O21
xxCONECT     HO25    1 O25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HC32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     HN41    1 N41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HS44    1 S44
END   
HET    COD             79
HETNAM     COD DEPHOSPHO COENZYME A
FORMUL      COD    C21 H35 N7 O13 P2 S1

RESIDUE   COE     54
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4  HN41 HN42
CONECT      C4A    3 C4   C6   C8A
CONECT      C6     3 C4A  C7   C9
CONECT      C7     3 C6   O8   H7
CONECT      O8     2 C7   C8A
CONECT      C8A    3 N1   C4A  O8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C10  C14
CONECT      C10    4 N10 H101 H102 H103
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    COE             54
HETNAM     COE FURO[2,3D]PYRIMIDINE ANTIFOLATE
FORMUL      COE    C20 H22 N6 O6

RESIDUE   COF     92
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1I
CONECT      C1I    4 S1P  C2I HI11 HI12
CONECT      C2I    3 C1I  O1I  C3I
CONECT      O1I    1 C2I
CONECT      C3I    4 C2I  F1I  F2I  F3I
CONECT      F1I    1 C3I
CONECT      F2I    1 C3I
CONECT      F3I    1 C3I
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HI11    1 C1I
CONECT     HI12    1 C1I
END   
HET    COF             92
HETNAM     COF TRIFLUOROACETONYL COENZYME A
FORMUL      COF    C24 H37 F3 N7 O17 P3 S1

RESIDUE   COG     46
CONECT      C2B    3 N1'  N2'  N3'
CONECT      C4B    3 C4A  N3'  N4'
CONECT      C4A    3 C4B  C5B  C8A
CONECT      C5B    3 C4A  C6B  H5'
CONECT      C6B    3 C5B  C7B  N6'
CONECT      C7B    3 C6B  C8'  H7'
CONECT      C8A    3 C4A  N1'  C8'
CONECT      C21    4 O2' H211 H212 H213
CONECT      C7'    4 C1'  N6' H7'1 H7'2
CONECT      C61    4 N6' H611 H612 H613
CONECT      C1'    3 C7'  C2'  C6'
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C51    4 O5' H511 H512 H513
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N1'    2 C2B  C8A
CONECT      N2'    3 C2B HN21 HN22
CONECT      N3'    2 C2B  C4B
CONECT      N4'    3 C4B HN41 HN42
CONECT      C8'    3 C7B  C8A  H8'
CONECT      O2'    2 C21  C2'
CONECT      O5'    2 C5'  C51
CONECT      N6'    3 C6B  C7'  C61
CONECT      H5'    1 C5B
CONECT      H7'    1 C7B
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H6'    1 C6'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT      H8'    1 C8'
END   
HET    COG             46
HETNAM     COG 2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]
HETNAM   2 COG QUINAZOLINE
FORMUL      COG    C18 H21 N5 O2

RESIDUE   COH     75
CONECT      CO     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 CO   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 CO   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 CO   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 CO   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    COH             75
HETNAM     COH PROTOPORPHYRIN IX CONTAINING CO
FORMUL      COH    C34 H32 Co1 N4 O4

RESIDUE   COI     19
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    COI             19
HETNAM     COI 2-OXO-4-METHYLPENTANOIC ACID
FORMUL      COI    C6 H10 O3

RESIDUE   COJ    123
CONECT      O44    1 C43
CONECT      C13    4 C48  C14  C12  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  O52
CONECT      O51    1 C50
CONECT      O52    2 C50  H52
CONECT      C14    3 C13  C15  N23
CONECT      C43    3 O44  O45  C42
CONECT      O45    2 C43  H45
CONECT      C9     3 C10  N22  C8
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N23
CONECT      C12    4 C13  C11  C46  C47
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C18    4 C60  C19  C17  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  O62
CONECT      O63    2 C61  H63
CONECT      O62    1 C61
CONECT      C19    4 C18  N24  C1   H19
CONECT      O58    1 C57
CONECT      C15    3 C14  C16  C64
CONECT      O59    2 C57  H59
CONECT      C16    3 C15  C17  N24
CONECT      C17    4 C18  C16  C54  C55
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 O58  O59  C56
CONECT      C42    4 C43  C41 H421 H422
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C27  C2  H261 H262
CONECT      C27    3 C26  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  H29
CONECT      C3     4 C30  C2   C4   H31
CONECT      C30    4 C3   C31 H301 H302
CONECT      C2     4 C25  C26  C3   C1
CONECT      C64    4 C15 H641 H642 H643
CONECT      N21    3 C1   C4   H21
CONECT      N22    2 C9   C6
CONECT      N23    2 C14  C11
CONECT      N24    2 C19  C16
CONECT      C1     4 C19  C2   N21  C20
CONECT      C20    4 C1  H201 H202 H203
CONECT      C31    4 C30  C32 H311 H312
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C38  C7  H371 H372
CONECT      C38    3 C37  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38  H40
CONECT      C8     4 C9   C41  C7   H8
CONECT      C41    4 C42  C8  H411 H412
CONECT      C7     4 C36  C37  C8   C6
CONECT      C32    3 C31  O34  O33
CONECT      O34    2 C32  H34
CONECT      O33    1 C32
CONECT      C4     3 C3   N21  C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C7   C5
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
xxCONECT      H52    1 O52
CONECT      H45    1 O45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
xxCONECT      H63    1 O63
CONECT      H19    1 C19
CONECT      H59    1 O59
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
xxCONECT      H29    1 O29
CONECT      H31    1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT      H21    1 N21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
xxCONECT      H40    1 O40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
xxCONECT      H34    1 O34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    COJ            123
HETNAM     COJ HYDROGENOBYRINIC ACID
FORMUL      COJ    C45 H60 N4 O14

RESIDUE   COK     92
CONECT      N6A    3 C6A HN61 HN62
CONECT      C6A    3 N6A  N1A  C5A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C6A  C4A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  O4B  C2B  H1'
CONECT      O4B    2 C1B  C4B
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H3
CONECT      C3B    4 C2B  O3B  C4B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O8A  O9A  O7A
CONECT      O8A    1 P3B
CONECT      O9A    2 P3B  HO9
CONECT      O7A    2 P3B  HO7
CONECT      C4B    4 O4B  C3B  C5B  H4'
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  S49
CONECT      S49    2 S1P  C50
CONECT      C50    4 S49  C51 H501 H502
CONECT      C51    4 C50  O52 H511 H512
CONECT      O52    2 C51  H52
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H2     1 C2A
CONECT      H8     1 C8A
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H3     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO9    1 O9A
xxCONECT      HO7    1 O7A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      H1     1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 O52
END   
HET    COK             92
HETSYN     COK S-(THIOETHYLHYDROXY)COENZYME A
HETNAM     COK [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P
HETNAM   2 COK HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY-
HETNAM   3 COK 4-{[3-({2-[(2-HYDROXYETHYL)DITHIO]ETHYL}AMINO)-3-OXOPRO
HETNAM   4 COK PYL]AMINO}-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHA
HETNAM   5 COK TE
FORMUL      COK    C23 H40 N7 O17 P3 S2

RESIDUE   COL     27
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21 H22A
CONECT      C3     3 C2   C4   S13
CONECT      C4     3 C3   C5   C15
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 S1   C5   H61  H62
CONECT      S13    2 C3   C14
CONECT      C14    3 S13  C15  N19
CONECT      C15    3 C4   C14  C16
CONECT      C16    3 C15  O17  O18
CONECT      O17    2 C16  H17
CONECT      O18    1 C16
CONECT      N19    3 C14  C20  H19
CONECT      C20    3 N19  C21  O24
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  H22
CONECT      O23    1 C21
CONECT      O24    1 C20
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H17    1 O17
CONECT      H19    1 N19
xxCONECT      H22    1 O22
END   
HET    COL             27
HETNAM     COL 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]THIOPYRAN-
HETNAM   2 COL 3-CARBOXYLIC ACID
FORMUL      COL    C10 H9 N1 O5 S2

RESIDUE   COM     13
CONECT      C1     4 C2   S1   H11  H12
CONECT      C2     4 C1   S2   H21  H22
CONECT      S1     2 C1   HS1
CONECT      S2     4 C2   O1S  O2S  O3S
CONECT      O1S    1 S2
CONECT      O2S    1 S2
CONECT      O3S    2 S2  HOS3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HS1    1 S1
CONECT     HOS3    1 O3S
END   
HET    COM             13
HETNAM     COM 1-THIOETHANESULFONIC ACID
FORMUL      COM    C2 H6 O3 S2

RESIDUE   CON     17
CONECT      CO     4 N1   N2   N3   N4
CONECT      N1     4 CO  HN11 HN12 HN13
CONECT      N2     4 CO  HN21 HN22 HN23
CONECT      N3     4 CO  HN31 HN32 HN33
CONECT      N4     4 CO  HN41 HN42 HN43
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN23    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
END   
HET    CON             17
HETNAM     CON COBALT TETRAAMMINE ION
FORMUL      CON    Co1 H12 N4 3+

RESIDUE   COO     93
CONECT      C13    4 C11  O1   C1   H13
CONECT      C11    4 C13  C14  C12  C15
CONECT      C14    4 C11 H141 H142 H143
CONECT      C12    4 C11  O6A H121 H122
CONECT      O6A    2 C12  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  H5A
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O2A  O1A  O5X
CONECT      O2A    1 P1A
CONECT      O1A    2 P1A  H1A
CONECT      O5X    2 P1A  C5X
CONECT      C5X    4 O5X  C4X H5X1 H5X2
CONECT      C4X    4 C5X  O4X  C3X  H4X
CONECT      O4X    2 C4X  C1X
CONECT      C3X    4 C4X  O3X  C2X  H3X
CONECT      O3X    2 C3X  P3X
CONECT      P3X    4 O3X  O9A  O7A  O8A
CONECT      O9A    1 P3X
CONECT      O7A    2 P3X  H7A
CONECT      O8A    2 P3X  H2
CONECT      C2X    4 C3X  O2X  C1X  H2X
CONECT      O2X    2 C2X  H1
CONECT      C1X    4 O4X  C2X  N9A  H1X
CONECT      N9A    3 C1X  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      O1     2 C13  HO1
CONECT      C1     3 C13  O2   N1
CONECT      O2     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   H51  H52
CONECT      C6     4 C5   S1   H61  H62
CONECT      S1     2 C6   C7
CONECT      C7     3 S1   O4   C8
CONECT      O4     1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C15    4 C11 H151 H152 H153
CONECT      HO1    1 O1
CONECT      H13    1 C13
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT      H5A    1 O5A
xxCONECT      H1A    1 O1A
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
CONECT      H4X    1 C4X
CONECT      H1X    1 C1X
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2X    1 C2X
CONECT      H1     1 O2X
CONECT      H3X    1 C3X
xxCONECT      H7A    1 O7A
CONECT      H2     1 O8A
END   
HET    COO             93
HETNAM     COO CROTONYL COENZYME A
FORMUL      COO    C25 H40 N7 O17 P3 S1

RESIDUE   COP     69
CONECT      C3     3 N4   N3   N2
CONECT      C1     3 C10  N2   N1
CONECT      C10    3 C1   C5   N9
CONECT      C8     3 C7   C11  N9
CONECT      C7     3 C8   N6   H7
CONECT      C5     3 C10  N4   N6
CONECT      C11    4 C8   N12 H111 H112
CONECT      C13    3 C18  C14  N12
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  C19
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      C19    3 C16  N20  O19
CONECT      C21    4 C24  C27  N20  H21
CONECT      C24    3 C21  O24  O25
CONECT      C27    4 C21  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N4     2 C3   C5
CONECT      N3     3 C3  HN31 HN32
CONECT      N2     2 C3   C1
CONECT      N1     3 C1  HN11 HN12
CONECT      N9     2 C10  C8
CONECT      N6     2 C7   C5
CONECT      N12    3 C11  C13  HN2
CONECT      N20    3 C19  C21  HN0
CONECT      O19    1 C19
CONECT      O24    1 C24
CONECT      O25    2 C24  HO5
CONECT      N30    3 C29  C31  HN3
CONECT      C31    3 N30  O32  C33
CONECT      O32    1 C31
CONECT      C33    3 C31  C38  C34
CONECT      C38    3 C33  C37  C39
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C33  C35  H34
CONECT      C39    3 C38  O40  O41
CONECT      O40    1 C39
CONECT      O41    2 C39  HO1
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N12
CONECT      HN0    1 N20
xxCONECT      HO5    1 O25
CONECT      HN3    1 N30
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
xxCONECT      HO1    1 O41
END   
HET    COP             69
HETSYN     COP PT523
HETNAM     COP N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AM
HETNAM   2 COP INO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID
FORMUL      COP    C27 H27 N9 O6

RESIDUE   COQ     45
CONECT      C2B    3 N1'  N2'  N3'
CONECT      C4B    3 C4A  N3'  N4'
CONECT      C4A    3 C4B  C5B  C8A
CONECT      C5B    3 C4A  C6B  H5'
CONECT      C6B    3 C5B  C7'  N9'
CONECT      C7'    3 C6B  N8'  H7'
CONECT      C8A    3 C4A  N1'  N8'
CONECT      C9'    4 C1'  N9' H9'1 H9'2
CONECT      C1'    3 C9'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  O3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C31    4 O3' H311 H312 H313
CONECT      C51    4 O5' H511 H512 H513
CONECT      CN'    4 N9' HCN1 HCN2 HCN3
CONECT      N1'    2 C2B  C8A
CONECT      N2'    3 C2B HN21 HN22
CONECT      N3'    2 C2B  C4B
CONECT      N4'    3 C4B HN41 HN42
CONECT      N8'    2 C7'  C8A
CONECT      N9'    3 C6B  C9'  CN'
CONECT      O3'    2 C3'  C31
CONECT      O5'    2 C5'  C51
CONECT      H5'    1 C5B
CONECT      H7'    1 C7'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     HCN1    1 CN'
CONECT     HCN2    1 CN'
CONECT     HCN3    1 CN'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
END   
HET    COQ             45
HETNAM     COQ 2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]
HETNAM   2 COQ PYRIDO[2,3-D]PYRIMIDINE
FORMUL      COQ    C17 H20 N6 O2

RESIDUE   COR     42
CONECT      C1     4 C2   C1A  H11  H12
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C5   H4
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     4 C4   C1B  H51  H52
CONECT      C1A    3 C1   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C1B    3 C5   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    COR             42
HETNAM     COR 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE
FORMUL      COR    C17 H22 N2 O1

RESIDUE   COS     85
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  S'P
CONECT      S'P    2 S1P HS'P
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HS'P    1 S'P
END   
HET    COS             85
HETNAM     COS COENZYME A PERSULFIDE
FORMUL      COS    C21 H36 N7 O16 P3 S2

RESIDUE   COT    111
CONECT      C1T    4 CGT  C2T H1T1 H1T2
CONECT      CGT    3 C1T  C11  C14
CONECT      C11    3 CGT  C12  C13
CONECT      C12    3 C11  N11  C15
CONECT      C13    3 C11  C16  HE3
CONECT      C14    3 CGT  N11  HD1
CONECT      N11    3 C12  C14  HNE
CONECT      C15    3 C12  C17  HZ2
CONECT      C16    3 C13  C17  HZ3
CONECT      C17    3 C15  C16  HH2
CONECT      S      2 C6T  C1P
CONECT      C6T    4 S    C4T H6T1 H6T2
CONECT      C4T    3 C6T  O5T  N3T
CONECT      O5T    1 C4T
CONECT      N3T    3 C4T  C2T HN3T
CONECT      C2T    4 C1T  N3T H2T1 H2T2
CONECT      O11    2 PB   CGP
CONECT      PB     4 O11  O12  O13  O14
CONECT      O12    2 PB   HOB
CONECT      O13    1 PB
CONECT      O14    2 PB   PA
CONECT      O3B    2 C3B  PC
CONECT      PA     4 O14  O15  O16  O5B
CONECT      O15    1 PA
CONECT      O16    2 PA   HOA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B HC51 HC52
CONECT      C4B    4 C5B  C3B  O4B  HC4
CONECT      C3B    4 O3B  C4B  C2B  HC3
CONECT      O2B    2 C2B  HO2
CONECT      O4B    2 C4B  C1B
CONECT      PC     4 O3B  O17  O18  O19
CONECT      O17    2 PC  HOC1
CONECT      O18    2 PC  HOC2
CONECT      O19    1 PC
CONECT      C2B    4 C3B  O2B  C1B  HC2
CONECT      C1B    4 O4B  C2B  N9A  HC1
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  HC8
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A HCA2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3P    3 C4P  C2P  HN3
CONECT      C4P    3 N3P  O5P  C6P
CONECT      O5P    1 C4P
CONECT      C6P    4 C4P  C7P H6P1 H6P2
CONECT      C7P    4 C6P  N8P H7P1 H7P2
CONECT      N8P    3 C7P  C9P  HN8
CONECT      C9P    3 N8P  OAP  CBP
CONECT      OAP    1 C9P
CONECT      CBP    4 C9P  OCP  CDP H11P
CONECT      OCP    2 CBP HO12
CONECT      CDP    4 CBP  CGP  CEP  CFP
CONECT      CGP    4 O11  CDP H161 H162
CONECT      CEP    4 CDP H141 H142 H143
CONECT      CFP    4 CDP H151 H152 H153
CONECT      C2P    4 N3P  C1P H2P1 H2P2
CONECT      C1P    4 S    C2P H1P1 H1P2
CONECT     H1T1    1 C1T
CONECT     H1T2    1 C1T
CONECT      HE3    1 C13
CONECT      HD1    1 C14
CONECT      HNE    1 N11
CONECT      HZ2    1 C15
CONECT      HZ3    1 C16
CONECT      HH2    1 C17
CONECT     H6T1    1 C6T
CONECT     H6T2    1 C6T
CONECT     HN3T    1 N3T
CONECT     H2T1    1 C2T
CONECT     H2T2    1 C2T
xxCONECT      HOB    1 O12
xxCONECT      HOA    1 O16
CONECT     HC51    1 C5B
CONECT     HC52    1 C5B
CONECT      HC4    1 C4B
CONECT      HC3    1 C3B
CONECT      HO2    1 O2B
xxCONECT     HOC1    1 O17
xxCONECT     HOC2    1 O18
CONECT      HC2    1 C2B
CONECT      HC1    1 C1B
CONECT      HC8    1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT     HCA2    1 C2A
CONECT      HN3    1 N3P
CONECT     H6P1    1 C6P
CONECT     H6P2    1 C6P
CONECT     H7P1    1 C7P
CONECT     H7P2    1 C7P
CONECT      HN8    1 N8P
CONECT     H11P    1 CBP
CONECT     HO12    1 OCP
CONECT     H161    1 CGP
CONECT     H162    1 CGP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H151    1 CFP
CONECT     H152    1 CFP
CONECT     H153    1 CFP
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
END   
HET    COT            111
HETNAM     COT COA-S-ACETYL TRYPTAMINE
FORMUL      COT    C33 H48 N9 O17 P3 S1

RESIDUE   COU     17
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    COU             17
HETSYN     COU 2H-1-BENZOPYRAN-2-ONE
HETNAM     COU COUMARIN
FORMUL      COU    C9 H6 O2

RESIDUE   COX     36
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   C10
CONECT      C8     3 C7   C9   O3
CONECT      C9     4 C8   H91  H92  H93
CONECT      O3     2 C8   N2
CONECT      N2     2 O3   C10
CONECT      C10    3 C7   N2   C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    COX             36
HETSYN     COX VALDECOXIB
HETNAM     COX 4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE
FORMUL      COX    C16 H14 N2 O3 S1

RESIDUE   COY    212
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     4 N22  C5   C7   H66
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 N23  C10  C12 H111
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    4 N24  C15  C17 H116
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    4 N24  C1   C18 H119
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C5M  C6B
CONECT      C5M    4 C5B HM51 HM52 HM53
CONECT      C6B    3 C5B  C6M  C7B
CONECT      C6M    4 C6B HM61 HM62 HM63
CONECT      C7B    3 C8B  C6B  H7B
CONECT      C71    4 C72  N9A H711 H712
CONECT      C72    4 C71  C73 H721 H722
CONECT      C73    4 C72  C74 H731 H732
CONECT      C74    4 C73  C75 H741 H742
CONECT      C75    4 CO   C74 H751 H752
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C6A    3 N6A  C5A  N1A
CONECT      C5A    3 C6A  N7A  C4A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C71  C8A  C4A
CONECT      C4A    3 C5A  N9A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C6A  C2A
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H66    1 C6
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H116    1 C16
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H119    1 C19
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT     HM61    1 C6M
CONECT     HM62    1 C6M
CONECT     HM63    1 C6M
CONECT      H7B    1 C7B
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
END   
HET    COY            212
HETNAM     COY CO-(ADENIN-9-YL-PENTYL)-COBALAMIN
FORMUL      COY    C72 H106 Co1 N18 O14 P1

RESIDUE   COZ     84
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  HS1
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      HS1    1 S1P
END   
HET    COZ             84
HETNAM     COZ COENZYME A
FORMUL      COZ    C21 H36 N7 O16 P3 S1

RESIDUE    CP     12
CONECT      N      3 C    HN1  HN2
CONECT      C      3 N    O    O4P
CONECT      O      1 C
CONECT      O4P    2 C    P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    CP              12
HETNAM     CP  PHOSPHORIC ACID MONO(FORMAMIDE)ESTER
FORMUL      CP     C1 H4 N1 O5 P1

RESIDUE   CP0     81
CONECT      N1     2 C13  C2
CONECT      N4     3 C3   C23  C5
CONECT      O1     1 C37
CONECT      O2     2 C10  C37
CONECT      O18    1 C23
CONECT      O19    2 C17  C21
CONECT      O22    1 C21
CONECT      O23    2 C20  H23
CONECT      C13    3 N1   C8   C12
CONECT      C10    3 O2   C9   C11
CONECT      C14    3 C3   C15  H14
CONECT      C6     3 C7   C2   C5
CONECT      C8     3 C13  C7   C9
CONECT      C7     3 C6   C8   C31
CONECT      C37    3 O1   O2   N2
CONECT      C3     3 N4   C14  C2
CONECT      C9     3 C10  C8   H9
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C2     3 N1   C6   C3
CONECT      C16    3 C15  C23  C17
CONECT      C15    3 C14  C16  C20
CONECT      C23    3 N4   O18  C16
CONECT      C17    4 O19  C16 H171 H172
CONECT      C5     4 N4   C6   H51  H52
CONECT      C21    3 O19  O22  C20
CONECT      C28    4 C20  C33 H281 H282
CONECT      C20    4 O23  C15  C21  C28
CONECT      C31    4 C7   C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C28 H331 H332 H333
CONECT      N2     3 C37  C22  C26
CONECT      N3     3 C24  C29  C35
CONECT      C25    4 C24  C26 H251 H252
CONECT      C22    4 N2   C36 H221 H222
CONECT      C24    4 N3   C25  C36  H24
CONECT      C26    4 N2   C25 H261 H262
CONECT      C29    4 N3   C34 H291 H292
CONECT      C34    4 C29  C30 H341 H342
CONECT      C35    4 N3   C27 H351 H352
CONECT      C27    4 C35  C30 H271 H272
CONECT      C30    4 C34  C27 H301 H302
CONECT      C36    4 C22  C24 H11A H12A
CONECT      H23    1 O23
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H11A    1 C36
CONECT     H12A    1 C36
END   
HET    CP0             81
HETSYN     CP0 IRINOTECAN, CPT-11
HETNAM     CP0 (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAH
HETNAM   2 CP0 YDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL
HETNAM   3 CP0  1,4'-BIPIPERIDINE-1'-CARBOXYLATE
FORMUL      CP0    C33 H38 N4 O6

RESIDUE   CP1     37
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    3 C2'  C1'  H1'
CONECT      C1'    4 N1' H1'1 H1'2 H1'3
CONECT      N1     3 C8'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    CP1             37
HETNAM     CP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE
FORMUL      CP1    C11 H17 N5 O4

RESIDUE   CP2     11
CONECT      CL1    1 C2
CONECT      C2     4 CL1  C3  HC21 HC22
CONECT      C3     4 C2   C4   CL5 HC31
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      CL5    1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
END   
HET    CP2             11
HETNAM     CP2 1,2-DICHLORO-PROPANE
FORMUL      CP2    C3 H6 Cl2

RESIDUE   CP3     92
CONECT      O2R    2 C63  HOR
CONECT      C63    3 O2R  O1R  C62
CONECT      O1R    1 C63
CONECT      C62    4 C63  C61 H621 H622
CONECT      C61    4 C62  C18 H611 H612
CONECT      C18    3 C61  C19  C17
CONECT      C19    3 C18  N24  C20
CONECT      N24    3 C19  C16  HN4
CONECT      C20    4 C19  C1  H201 H202
CONECT      C1     3 C20  N21  C2
CONECT      C17    3 C18  C86  C16
CONECT      C86    4 C17 H861 H862 H863
CONECT      C16    3 N24  C17  C15
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    3 C15  N23  C13
CONECT      N23    3 C14  C11  HN3
CONECT      C13    3 C14  C51  C12
CONECT      C51    4 C13  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    3 C52  O2M  O1M
CONECT      O2M    2 C53  HOM
CONECT      O1M    1 C53
CONECT      C12    3 C13  C81  C11
CONECT      C81    4 C12 H811 H812 H813
CONECT      C11    3 N23  C12  C10
CONECT      C10    4 C11  C6  H101 H102
CONECT      C6     3 C10  N22  C7
CONECT      N22    3 C6   C9   HN2
CONECT      C7     3 C6   C7A  C8
CONECT      C7A    4 C7  H7A1 H7A2 H7A3
CONECT      C8     3 C7   C41  C9
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O28  O18
CONECT      O28    2 C43  HO8
CONECT      O18    1 C43
CONECT      C9     3 N22  C8   C5
CONECT      C5     4 C9   C4   H51  H52
CONECT      C4     3 C5   N21  C3
CONECT      N21    3 C1   C4   HN1
CONECT      C3     3 C4   C2   C31
CONECT      C2     3 C1   C3   C2A
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  O13  O23
CONECT      O13    1 C33
CONECT      O23    2 C33  HO3
CONECT      HOR    1 O2R
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      HN4    1 N24
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT     H863    1 C86
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN3    1 N23
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
xxCONECT      HOM    1 O2M
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N22
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
xxCONECT      HO8    1 O28
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N21
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
xxCONECT      HO3    1 O23
END   
HET    CP3             92
HETNAM     CP3 COPROPORPHYRIN III
FORMUL      CP3    C36 H44 N4 O8

RESIDUE   CP4     58
CONECT      C0     3 C1   C2   C3
CONECT      C1     3 C0   N4   C5
CONECT      C2     3 C0   C6   H2
CONECT      C3     3 C0   C7   H3
CONECT      N4     3 C1   C6   HN4
CONECT      C5     3 C1   C8   H5
CONECT      C6     3 C2   N4   C9
CONECT      C7     3 C3   C8  CL10
CONECT      C8     3 C5   C7   H8
CONECT      C9     3 C6   N11  O12
CONECT     CL10    1 C7
CONECT      N11    3 C9   C13  H11
CONECT      O12    1 C9
CONECT      C13    4 N11  C14 H131 H132
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  O24
CONECT      C23    3 C22  N25  C26
CONECT      O24    1 C22
CONECT      N25    3 C23  C27  H25
CONECT      C26    3 C23  C28  H26
CONECT      C27    3 N25  C28  C29
CONECT      C28    3 C26  C27  C30
CONECT      C29    3 C27  C31  H29
CONECT      C30    3 C28  C32  H30
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C30  C31 CL33
CONECT     CL33    1 C32
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 N21
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    CP4             58
HETSYN     CP4 CP-526423; 1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO)ET
HETSYN   2 CP4 HOXY)ETHANE
HETNAM     CP4 BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLEN
HETNAM   2 CP4 E GLYCOL
FORMUL      CP4    C24 H24 Cl2 N4 O4

RESIDUE   CP5     21
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   C9
CONECT      C8     3 C7   O1   H8
CONECT      C9     3 C7   O4   O5
CONECT      O1     2 C8   P1
CONECT      P1     3 O1   O2   O3
CONECT      O2     1 P1
CONECT      O3     1 P1
CONECT      O4     1 C9
CONECT      O5     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
END   
HET    CP5             21
HETNAM     CP5 (2Z)-3-{[OXIDO(OXO)PHOSPHINO]OXY}-2-PHENYLACRYLATE
FORMUL      CP5    C9 H6 O5 P1 1-

RESIDUE   CP6     30
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   N6   N14
CONECT      C3     3 N1   C4   N13
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   N6   C15
CONECT      N6     2 C2   C5
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  CL1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N13    3 C3  H131 H132
CONECT      N14    3 C2  H141 H142
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      CL1    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    CP6             30
HETSYN     CP6 PYRIMETHAMINE
HETNAM     CP6 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE
FORMUL      CP6    C12 H13 Cl1 N4

RESIDUE   CP7     30
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   N6   N14
CONECT      C3     3 N1   C4   N13
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   N6   C15
CONECT      N6     2 C2   C5
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N13    3 C3  H131 H132
CONECT      N14    3 C2  H141 H142
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    CP7             30
HETNAM     CP7 6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE
FORMUL      CP7    C12 H14 N4

RESIDUE   CP8     46
CONECT      C1     3 C2   N3   C4
CONECT      C2     3 C1   C5   C6
CONECT      N3     3 C1   S7   C8
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   C10  H5
CONECT      C6     4 C2   S7  H6C1 H6C2
CONECT      S7     4 N3   C6   O11  O12
CONECT      C8     4 N3  H8C1 H8C2 H8C3
CONECT      C9     3 C4   C10  H9
CONECT      C10    3 C5   C9   C13
CONECT      O11    1 S7
CONECT      O12    1 S7
CONECT      C13    4 C10  C14  O15  H13
CONECT      C14    4 C13  N16 H141 H142
CONECT      O15    2 C13  C17
CONECT      N16    3 C14  C18  C19
CONECT      C17    4 O15  C19 H171 H172
CONECT      C18    4 N16  C20 H181 H182
CONECT      C19    3 N16  C17  O21
CONECT      C20    3 C18  C22  C23
CONECT      O21    1 C19
CONECT      C22    3 C20  C24  H22
CONECT      C23    3 C20  C25  H23
CONECT      C24    3 C22  C26  H24
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C24  C25  H26
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    CP8             46
HETSYN     CP8 CP-271485; (6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DI
HETSYN   2 CP8 HYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE
HETNAM     CP8 2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL) ETHYL-4-(4'-
HETNAM   2 CP8 ETHOXY [1,1'-BIPHENYL]-4-YL)-4-OXOBUTANOIC ACID
FORMUL      CP8    C19 H20 N2 O4 S1

RESIDUE   CP9     43
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   O27
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 S1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C14  C18  C21
CONECT      C18    3 N17  N19  C26
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  C25
CONECT      C21    3 N17  C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  H25
CONECT      C26    4 C18 H261 H262 H263
CONECT      O27    1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    CP9             43
HETSYN     CP9 CP-94,707
HETNAM     CP9 3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BE
HETNAM   2 CP9 NZOTHIAZOL-2-ONE
FORMUL      CP9    C21 H16 N4 O1 S1

RESIDUE   CPA     62
CONECT      P      4 O1P  O2P  O3D  O5B
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5D    2 C5X HO5C
CONECT      C5X    4 O5D  C4X H51C H52C
CONECT      C4X    4 C5X  O4D  C3X  H4D
CONECT      O4D    2 C4X  C1X
CONECT      C3X    4 C4X  O3D  C2X  H3D
CONECT      O3D    2 P    C3X
CONECT      C2X    4 C3X  C1X H21C H22C
CONECT      C1X    4 O4D  C2X  N1C  H1D
CONECT      N1C    3 C1X  CC2  CC6
CONECT      CC2    3 N1C  N3C  O2C
CONECT      N3C    2 CC2  CC4
CONECT      CC4    3 N3C  CC5  N4C
CONECT      CC5    3 CC4  CC6  H5C
CONECT      CC6    3 N1C  CC5  H6C
CONECT      O2C    1 CC2
CONECT      N4C    3 CC4 H41C H42C
CONECT      O5B    2 P    C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  C1B H21A H22A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
xxCONECT     HOP2    1 O2P
CONECT     HO5C    1 O5D
CONECT     H51C    1 C5X
CONECT     H52C    1 C5X
CONECT      H4D    1 C4X
CONECT      H3D    1 C3X
CONECT     H21C    1 C2X
CONECT     H22C    1 C2X
CONECT      H1D    1 C1X
CONECT      H5C    1 CC5
CONECT      H6C    1 CC6
CONECT     H41C    1 N4C
CONECT     H42C    1 N4C
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT     H21A    1 C2B
CONECT     H22A    1 C2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
END   
HET    CPA             62
HETNAM     CPA 2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE
FORMUL      CPA    C19 H25 N8 O9 P1

RESIDUE   CPB     48
CONECT      C1     4 N1   H11  H12  H13
CONECT      N1     3 C1   C16  C12
CONECT      C16    4 N1   C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13  C8  H141
CONECT      C13    4 C14  C12  O3  H131
CONECT      C12    4 N1   C13 H121 H122
CONECT      C8     3 C14  C9   C7
CONECT      C9     3 C8   O1   C10
CONECT      O1     2 C9   C2
CONECT      C2     3 O1   C3   C21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   O4   C10
CONECT      O4     1 C4
CONECT      C10    3 C9   C4   C5
CONECT      C5     3 C10  O5   C6
CONECT      O5     2 C5   HO5
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C8   C6   O7
CONECT      O7     2 C7   HO7
CONECT      C21    3 C2   C22  C26
CONECT      C22    3 C21  CL1  C23
CONECT      CL1    1 C22
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      O3     2 C13  HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H131    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H31    1 C3
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      HO7    1 O7
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT      HO3    1 O3
END   
HET    CPB             48
HETSYN     CPB FLAVOPIRIDOL
HETNAM     CPB 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL
HETNAM   2 CPB -PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE
FORMUL      CPB    C21 H20 Cl1 N1 O5

RESIDUE   CPC     20
CONECT      N      3 CN   CA   H
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CA     4 N    CB   CG1  C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CA   CB  HG13 HG12
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HB     1 CB
CONECT     HG13    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    CPC             20
HETNAM     CPC 2-METHYL-1-METHYLAMINO-CYCLOPROPANE CARBOXYLIC ACID
FORMUL      CPC    C6 H11 N1 O2

RESIDUE   CPD     84
CONECT      C1     4 C2   CL1  CL2  H1
CONECT      C2     3 C1   N1   O1
CONECT      C3     4 C4   C5   N1   H3
CONECT      C4     4 C3   O2   H41  H42
CONECT      C5     4 C3   C6   O5   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C6   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C9   C10  N2
CONECT      C12    4 C13  P   H121 H122
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C18  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C16  C17  N3
CONECT      C19    3 C20  N3   O8
CONECT      C20    4 C19  F1   F2   F3
CONECT      C21    3 N4   N5   O7
CONECT      C22    4 C23  N5  H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C25  N4  H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N6  H261 H262
CONECT      C27    4 N6  H271 H272 H273
CONECT      C28    4 N6  H281 H282 H283
CONECT      N1     3 C2   C3   HN1
CONECT      N2     3 C11  O3   O4
CONECT      N3     3 C18  C19  HN3
CONECT      N4     3 C21  C24  P
CONECT      N5     3 C21  C22  HN5
CONECT      N6     3 C26  C27  C28
CONECT      O1     1 C2
CONECT      O2     2 C4   HO2
CONECT      O3     1 N2
CONECT      O4     1 N2
CONECT      O5     2 C5   P
CONECT      O6     1 P
CONECT      O7     1 C21
CONECT      O8     1 C19
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      F1     1 C20
CONECT      F2     1 C20
CONECT      F3     1 C20
CONECT      P      4 C12  N4   O5   O6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      HO2    1 O2
END   
HET    CPD             84
HETNAM     CPD [1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-UREIDO]-[4-(2,2,2-T
HETNAM   2 CPD RIFLUORO-ACETYLAMINO)-BENZYL]PHOSPHINIC ACID-2-(2,2-DIH
HETNAM   3 CPD YDRO-ACETYLAMINO)-3-HYDROXY-1-(4-NITROPHENYL)-PROPYL ES
HETNAM   4 CPD TER
FORMUL      CPD    C28 H36 Cl2 F3 N6 O8 P1

RESIDUE   CPF     42
CONECT      O2     2 C3   HO2
CONECT      C3     3 O2   O1   C2
CONECT      O1     1 C3
CONECT      C2     3 C3   C1   C4
CONECT      C1     3 C2   N1   H1
CONECT      N1     3 C1   C10  C11
CONECT      C10    3 N1   C9   C5
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   N2   C7
CONECT      N2     3 C8   C17  C14
CONECT      C17    4 N2   C16 H171 H172
CONECT      C16    4 C17  N3  H161 H162
CONECT      N3     3 C16  C15  HN3
CONECT      C15    4 N3   C14 H151 H152
CONECT      C14    4 N2   C15 H141 H142
CONECT      C7     3 C8   F1   C6
CONECT      F1     1 C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C2   C5   O3
CONECT      O3     1 C4
CONECT      C11    4 N1   C12  C13  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C11  C12 H131 H132
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HN3    1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    CPF             42
HETNAM     CPF 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYD
HETNAM   2 CPF ROQUINOLINE-3-CARBOXYLIC ACID
FORMUL      CPF    C17 H18 F1 N3 O3

RESIDUE   CPG     38
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOP2
CONECT      O3A    2 PA  HOP3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2A
xxCONECT     HOP3    1 O3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    CPG             38
HETNAM     CPG GUANOSINE-5'-PHOSPHATE
FORMUL      CPG    C10 H14 N5 O8 P1

RESIDUE   CPH     52
CONECT      C1     3 O1   C9A  C2
CONECT      O1     2 C1   HO1
CONECT      C9A    3 C1   C4A  C9
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   C1'  H3
CONECT      C4     4 C3   C4A  H41  H42
CONECT      C4A    3 C9A  C4   C10
CONECT      C10    4 C4A  C5A H101 H102
CONECT      C5A    3 C10  C5   C8A
CONECT      C5     3 C5A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   CC7  C8
CONECT      CC7    4 C7   H71  H72  H73
CONECT      C8     3 C7   O8   C8A
CONECT      O8     2 C8   HO8
CONECT      C8A    3 C5A  C8   C9
CONECT      C9     3 C9A  C8A  O9
CONECT      O9     1 C9
CONECT      C1'    4 C3   O1'  C2'  H1'
CONECT      O1'    2 C1'  CME
CONECT      CME    4 O1'  H11  H12  H13
CONECT      C2'    3 C1'  O2'  C3'
CONECT      O2'    1 C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  HO4
CONECT      C5'    4 C4'  H51  H52  H53
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 CC7
CONECT      H72    1 CC7
CONECT      H73    1 CC7
CONECT      HO8    1 O8
CONECT      H1'    1 C1'
CONECT      H11    1 CME
CONECT      H12    1 CME
CONECT      H13    1 CME
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT      HO4    1 O4'
CONECT      H51    1 C5'
CONECT      H52    1 C5'
CONECT      H53    1 C5'
END   
HET    CPH             52
HETNAM     CPH 1,8-DIHYDROXY-7-METHYL-3-(1,3,4-TRIHYDROXY-2-OXO-PENTYL
HETNAM   2 CPH )-3,10-DIHYDRO-2H-ANTHRACEN-9-ONE
FORMUL      CPH    C21 H24 O7

RESIDUE   CPI     20
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   C    H6
CONECT      C      3 C6   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    CPI             20
HETNAM     CPI 6-CARBOXYPIPERIDINE
FORMUL      CPI    C6 H11 N1 O2

RESIDUE   CPJ     54
CONECT      O31    2 C29  H31
CONECT      C29    3 O31  O30  C26
CONECT      O30    1 C29
CONECT      C26    4 C29  O27  C32  O25
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C23 H281 H282
CONECT      C32    4 C26 H321 H322 H323
CONECT      O25    2 C26  C24
CONECT      C24    4 O25  C23 H241 H242
CONECT      C23    4 C28  C24  O22  H23
CONECT      O22    2 C23  C20
CONECT      C20    3 O22  O21  N17
CONECT      O21    1 C20
CONECT      N17    3 C20  C16  H17
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C16  N14 H151 H152
CONECT      N14    3 C15  C12  H14
CONECT      C12    3 N14  O13  O11
CONECT      O13    1 C12
CONECT      O11    2 C12  C3
CONECT      C3     4 O11  C2   C4   H3
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   C6
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4   C6
CONECT      C6     4 O1   O5   C10  C7
CONECT      C10    4 C6  H101 H102 H103
CONECT      C7     3 C6   O8   O9
CONECT      O8     2 C7   HO8
CONECT      O9     1 C7
CONECT      H31    1 O31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT      H17    1 N17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 N14
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO8    1 O8
END   
HET    CPJ             54
HETNAM     CPJ BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCA
HETNAM   2 CPJ RBAMOYL}-ETHANE
FORMUL      CPJ    C16 H24 N2 O12

RESIDUE   CPK     58
CONECT      O30    2 C29  H30
CONECT      C29    3 O30  O31  C26
CONECT      O31    1 C29
CONECT      C26    4 C29  O27  C32  O25
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C23 H281 H282
CONECT      C32    4 C26 H321 H322 H323
CONECT      O25    2 C26  C24
CONECT      C24    4 O25  C23 H241 H242
CONECT      C23    4 C28  C24  O22  H23
CONECT      O22    2 C23  C20
CONECT      C20    3 O22  O21  N17
CONECT      O21    1 C20
CONECT      N17    3 C20  C16  C18
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C16  N14 H151 H152
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  N14 H191 H192
CONECT      N14    3 C15  C19  C12
CONECT      C12    3 N14  O13  O11
CONECT      O13    1 C12
CONECT      O11    2 C12  C3
CONECT      C3     4 O11  C2   C4   H3
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   C6
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4   C6
CONECT      C6     4 O1   O5   C10  C7
CONECT      C10    4 C6  H101 H102 H103
CONECT      C7     3 C6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      H30    1 O30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO9    1 O9
END   
HET    CPK             58
HETNAM     CPK BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCAR
HETNAM   2 CPK BONYL}-PIPERAZINE
FORMUL      CPK    C18 H26 N2 O12

RESIDUE   CPL    132
CONECT      C1     4 C2   O3P HC11 HC12
CONECT      C2     4 C1   C3   O2   HC2
CONECT      C3     4 C2   O3  HC31 HC32
CONECT      C4     4 C5   O4P HC41 HC42
CONECT      C5     4 C4   N   HC51 HC52
CONECT      C6     4 N   HC61 HC62 HC63
CONECT      C7     4 N   HC71 HC72 HC73
CONECT      C8     4 N   HC81 HC82 HC83
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O31    1 C31
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    CPL            132
HETSYN     CPL PALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINE
HETNAM     CPL 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      CPL    C42 H80 N1 O8 P1

RESIDUE   CPM     32
CONECT      CA1    4 CA   S   HA11 HA12
CONECT      CA     4 CA1  C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      S      4 CA1  N1   N2   CM
CONECT      N1     2 S    HN1
CONECT      N2     2 S    HN2
CONECT      CM     4 S    HM1  HM2  HM3
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    CPM             32
HETNAM     CPM S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE
FORMUL      CPM    C11 H16 N2 O2 S1

RESIDUE   CPN     35
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    4 C2' H1'1 H1'2 H1'3
CONECT      N1     3 C8'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H1'3    1 N1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    CPN             35
HETNAM     CPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE
FORMUL      CPN    C10 H16 N5 O4 1+

RESIDUE   CPO    108
CONECT      C1     3 C2   O1   N3
CONECT      C2     4 C1   C3   N2   H21
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     3 C5   C6   O2
CONECT      C6     3 N1   O3   C16
CONECT      O1     1 C1
CONECT      N2     3 C2   C7  HN21
CONECT      O2     2 N1   FE
CONECT      O3     2 C6   FE
CONECT      C7     3 N2   C8   O4
CONECT      C8     4 C7   C9   N3   H81
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N4  H111 H112
CONECT      O4     1 C7
CONECT      N3     3 C1   C8  HN31
CONECT      C12    4 C13 H121 H122 H123
CONECT      C13    3 C12  C14  C16
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O5  H151 H152
CONECT      O5     2 C15  H05
CONECT      C16    3 C6   C13 H161
CONECT      N4     3 C11  C17  O7
CONECT      C17    3 N4   C18  O8
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20  CJ'
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  O6  H211 H212
CONECT      O6     2 C21  C23
CONECT      O7     2 FE   N4
CONECT      O8     2 FE   C17
CONECT      C23    3 O6   C24  O10
CONECT      C24    4 C23  C25  N6  H241
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N5  H271 H272
CONECT      N5     3 C27  C28  O11
CONECT      C28    3 N5   C29  O12
CONECT      C29    3 C28  C30 H292
CONECT      C30    3 C29  C31  C33
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  O9  H321 H322
CONECT      O9     2 C32  H09
CONECT      O10    1 C23
CONECT      O11    2 FE   N5
CONECT      O12    2 FE   C28
CONECT      C33    4 C30 H331 H332 H333
CONECT      N6     3 C24  C34 HN61
CONECT      C34    3 N6   O13  C35
CONECT      O13    1 C34
CONECT      C35    4 C34 H351 H352 H353
CONECT      CJ'    4 C19 H191 H192 H193
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HN21    1 N2
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN31    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H05    1 O5
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H09    1 O9
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     HN61    1 N6
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H191    1 CJ'
CONECT     H192    1 CJ'
CONECT     H193    1 CJ'
END   
HET    CPO            108
HETNAM     CPO COPROGEN
FORMUL      CPO    C35 H53 Fe1 N6 O13

RESIDUE   CPP     20
CONECT      C1     3 C2   O1   H1
CONECT      C2     4 C1   C3   C4'  H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C1'    4 C2'  C3'  C4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C1'  C2' H3'1 H3'2
CONECT      C4'    4 C2   C1' H4'1 H4'2
CONECT      O1     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    CPP             20
HETNAM     CPP 2-CYCLOPROPYLMETHYLENEPROPANAL
FORMUL      CPP    C7 H12 O1

RESIDUE   CPQ    135
CONECT      C1     4 C2   C12  H11  H12
CONECT      C2     4 C1   C11  C15  C19
CONECT      C3     4 C4   C19  H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   C9   C10
CONECT      C6     4 C5   C7   C18  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C5   C8   C20  H9
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    4 C2  H111 H112 H113
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    4 C12  C14  O2   H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C2   C14  C16 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C6   C17  C19  H18
CONECT      C19    4 C2   C3   C18  H19
CONECT      C20    4 C9   C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C57 H231 H232
CONECT      O2     2 C13  HO2
CONECT      O4     2 C4   HO4
CONECT      C57    3 C23  N59  O58
CONECT      N59    3 C57  C74  C68
CONECT      C74    4 N59  C75 H741 H742
CONECT      C75    4 C74  C76 H751 H752
CONECT      C76    4 C75  N77 H761 H762
CONECT      N77    3 C76  C78 H771
CONECT      C78    3 N77  C80  O79
CONECT      C80    4 C78  O86  C81 H801
CONECT      O86    2 C80 H861
CONECT      C81    4 C80  O87  C82 H811
CONECT      O87    2 C81 H871
CONECT      C82    4 C81  O88  C83 H821
CONECT      O88    2 C82 H881
CONECT      C83    4 C82  O89  C84 H831
CONECT      O89    2 C83 H891
CONECT      C84    4 C83  O85 H841 H842
CONECT      O85    2 C84 H851
CONECT      O79    1 C78
CONECT      C68    4 N59  C69 H681 H682
CONECT      C69    4 C68  C70 H691 H692
CONECT      C70    4 C69  N71 H701 H702
CONECT      N71    3 C70  C72 H711
CONECT      C72    3 N71  C90  O73
CONECT      C90    4 C72  O96  C91 H901
CONECT      O96    2 C90 H961
CONECT      C91    4 C90  O97  C92 H911
CONECT      O97    2 C91 H971
CONECT      C92    4 C91  O98  C93 H921
CONECT      O98    2 C92 H981
CONECT      C93    4 C92  O99  C94 H931
CONECT      O99    2 C93 H991
CONECT      C94    4 C93  O95 H941 H942
CONECT      O95    2 C94 H951
CONECT      O73    1 C72
CONECT      O58    1 C57
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H771    1 N77
CONECT     H801    1 C80
CONECT     H861    1 O86
CONECT     H811    1 C81
CONECT     H871    1 O87
CONECT     H821    1 C82
CONECT     H881    1 O88
CONECT     H831    1 C83
CONECT     H891    1 O89
CONECT     H841    1 C84
CONECT     H842    1 C84
CONECT     H851    1 O85
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT     H711    1 N71
CONECT     H901    1 C90
CONECT     H961    1 O96
CONECT     H911    1 C91
CONECT     H971    1 O97
CONECT     H921    1 C92
CONECT     H981    1 O98
CONECT     H931    1 C93
CONECT     H991    1 O99
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H951    1 O95
END   
HET    CPQ            135
HETSYN     CPQ DEOXY-BIGCHAP
HETNAM     CPQ N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE
FORMUL      CPQ    C42 H75 N3 O15

RESIDUE   CPR     36
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   CL   N1
CONECT      CL     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    CPR             36
HETNAM     CPR 6-CHLOROPURINE RIBOSIDE, 5'-MONOPHOSPHATE
FORMUL      CPR    C10 H13 Cl1 N4 O7 P1 1+

RESIDUE   CPS    100
CONECT      C1     4 C2   C12  H11  H12
CONECT      C2     4 C1   C11  C15  C19
CONECT      C3     4 C4   C19  H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   C9   C10
CONECT      C6     4 C5   C7   C18  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C5   C8   C20  H9
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    4 C2  H111 H112 H113
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    4 C12  C14  O2   H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C2   C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  O3   H17
CONECT      C18    4 C6   C17  C19  H18
CONECT      C19    4 C2   C3   C18  H19
CONECT      C20    4 C9   C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  N1   O1
CONECT      C25    4 C26  N1  H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N2  H271 H272
CONECT      C28    4 N2  H281 H282 H283
CONECT      C29    4 N2  H291 H292 H293
CONECT      C30    4 C31  N2  H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  S   H321 H322
CONECT      N1     3 C24  C25  HN1
CONECT      N2     4 C27  C28  C29  C30
CONECT      O1     1 C24
CONECT      O2     2 C13  HO2
CONECT      O3     2 C17  HO3
CONECT      O4     2 C4   HO4
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      S      4 C32  O1S  O2S  O3S
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      HN1    1 N1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    CPS            100
HETSYN     CPS CHAPS
HETNAM     CPS 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONA
HETNAM   2 CPS TE
FORMUL      CPS    C32 H58 N2 O7 S1

RESIDUE   CPT      9
CONECT      PT1    2 N1   N2
CONECT      N1     4 PT1  H11  H12  H13
CONECT      N2     4 PT1  H21  H22  H23
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H13    1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H23    1 N2
END   
HET    CPT              9
HETSYN     CPT CIS-DIAMMINE-PLATINUM(II)
HETNAM     CPT CIS-PLATINUM-(NH3)2
FORMUL      CPT    H6 N2 Pt1

RESIDUE   CPU     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      N1     3 C9   C10  HN1
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   C9   H82  H81
CONECT      C9     4 N1   C8   H92  H91
CONECT      C10    3 N1   O1   N2
CONECT      O1     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    CPU             43
HETNAM     CPU N-CYCLOHEXYL-N'-(PROPYL)PHENYL UREA
FORMUL      CPU    C16 H24 N2 O1

RESIDUE   CPV     48
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CB1  HH
CONECT      OH     2 CH   HO
CONECT      CB1    4 CH   CA' HB11 HB12
CONECT      CA'    4 CB1  CB'  C    HA'
CONECT      CB'    4 CA'  CG1  CG2  HB'
CONECT      CG1    4 CB' HG11 HG12 HG13
CONECT      CG2    4 CB' HG21 HG22 HG23
CONECT      C      3 CA'  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA'    1 CA'
CONECT      HB'    1 CB'
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    CPV             48
HETNAM     CPV 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACI
HETNAM   2 CPV D
FORMUL      CPV    C15 H29 N1 O3

RESIDUE   CPW     30
CONECT      C1     4 N1   C9   H11  H12
CONECT      N1     3 C1   C2   C3
CONECT      C2     3 N1   N2   O1
CONECT      N2     3 C2   C5   HN2
CONECT      C3     3 N1   C4   C6
CONECT      O1     1 C2
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 N2   C4   O2
CONECT      O2     1 C5
CONECT      C6     4 C3   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C4   C7   H81  H82
CONECT      C9     4 C1   C10  N3   H9
CONECT      C10    3 C9   O3   O4
CONECT      O3     2 C10  HO3
CONECT      O4     1 C10
CONECT      N3     3 C9  HN31 HN32
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HO3    1 O3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    CPW             30
HETNAM     CPW (S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[
HETNAM   2 CPW E]PYRIMIDIN-1-YL) PROIONIC ACID
FORMUL      CPW    C10 H13 N3 O4

RESIDUE   CPX     70
CONECT      O27    1 C26
CONECT      C17    4 C16  C12 H171 H172
CONECT      C16    4 C17  C12 H161 H162
CONECT      C12    4 C17  C16  C10  H12
CONECT      C26    3 O27  N4   N3
CONECT      N4     3 C26  C29  HN4
CONECT      C29    4 N4   C30  C28  H29
CONECT      C30    4 C29  C32 H301 H302
CONECT      C32    4 C30  C31 H321 H322
CONECT      C31    4 C32  C28 H311 H312
CONECT      C28    4 C29  C31 H281 H282
CONECT      N3     3 C26  C13  HN3
CONECT      C13    4 N3   C19  C14  H13
CONECT      C19    4 C13  C22  C18  H19
CONECT      C22    4 C19 H221 H222 H223
CONECT      C18    4 C19 H181 H182 H183
CONECT      C14    3 C13  O15  N2
CONECT      O15    1 C14
CONECT      N2     3 C14  C6   C7
CONECT      C6     4 N2   C8   C25  H6
CONECT      C8     4 C6   C9   N1   H8
CONECT      C9     4 C8   C7   H91  H92
CONECT      C7     4 N2   C9   H71  H72
CONECT      N1     3 C8   C10  HN1
CONECT      C10    3 C12  N1   O11
CONECT      O11    1 C10
CONECT      C25    4 C6   C24  C23  C20
CONECT      C24    3 C25  O5   H24
CONECT      O5     1 C24
CONECT      C23    4 C25  C21 H231 H232
CONECT      C21    4 C23  C20 H211 H212
CONECT      C20    4 C25  C21 H201 H202
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H12    1 C12
CONECT      HN4    1 N4
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HN3    1 N3
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    CPX             70
HETNAM     CPX N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO
HETNAM   2 CPX }-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDIN
HETNAM   3 CPX YL]CYCLOPROPANECARBOXAMIDE
FORMUL      CPX    C24 H38 N4 O4

RESIDUE   CPY     43
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD11 HD12
CONECT      CD2    4 CG   CE2 HD21 HD22
CONECT      CE1    4 CD1  CZ  HE11 HE12
CONECT      CE2    4 CD2  CZ  HE21 HE22
CONECT      CZ     4 CE1  CE2 HCZ1 HCZ2
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   N1   HM1  HM2
CONECT      N1     3 CM   C2   C6
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 N1   C5   HC6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HCZ1    1 CZ
CONECT     HCZ2    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
END   
HET    CPY             43
HETNAM     CPY 1-(3-AMINO-4-CYCLOHEXYL-2-HYDROXYBUTYL)PYRIDIN-2(1H)-ON
HETNAM   2 CPY E
FORMUL      CPY    C15 H24 N2 O2

RESIDUE   CPZ     19
CONECT      C11    3 C10  C6   H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   CL
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   C4
CONECT      C4     3 C6   C2   N3
CONECT      C2     3 C4   N1   H2
CONECT      N1     2 C2   C5
CONECT      C5     3 N1   N3   H5
CONECT      N3     3 C4   C5   HN3
CONECT      CL     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN3    1 N3
END   
HET    CPZ             19
HETNAM     CPZ 4-(4-CHLOROPHENYL)IMIDAZOLE
FORMUL      CPZ    C9 H7 Cl1 N2

RESIDUE   CQA     47
CONECT      C1     3 C2   C6   CL
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   N2
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N1   H9
CONECT      N1     2 C5   C9
CONECT      CL     1 C1
CONECT      N2     3 C7   C10  HN2
CONECT      C10    3 N2   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      O      2 C13  HO
CONECT      C16    4 C14  N3  H161 H162
CONECT      N3     3 C16  C17  C19
CONECT      C17    4 N3   C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      HO     1 O
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CQA             47
HETSYN     CQA AMODIAQUINE, FLAVOQUINE
HETNAM     CQA 4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHY
HETNAM   2 CQA L]PHENOL
FORMUL      CQA    C20 H22 Cl1 N3 O1

RESIDUE   CQP     51
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C30
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C29
CONECT      C6     4 C5   O7  H6C1 H6C2
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C10  C31  H8
CONECT      C10    4 C8   N10 H101 H102
CONECT      N10    3 C10  C13  H10
CONECT      C13    4 N10  C14  C31  H13
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  S16  H15
CONECT      S16    4 N15  O17  O18  C19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      C19    3 S16  C20  C28
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C19  C23  C27
CONECT      C29    3 C5   C30  H29
CONECT      C31    4 C8   C13 H311 H312
CONECT      C30    3 C2   C29  H30
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 N15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H30    1 C30
END   
HET    CQP             51
HETNAM     CQP (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANE
HETNAM   2 CQP SULFONYL)ISOQUINOLINE
FORMUL      CQP    C21 H22 Cl1 N3 O3 S1

RESIDUE   CQR     33
CONECT      N      3 CA1  HN1  HN2
CONECT      CA1    4 N    C1  HA11 HA12
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HXT    1 OXT
END   
HET    CQR             33
HETSYN     CQR CHROMOPHORE (GLY-TYR-GLY)
HETNAM     CQR [(4Z)-2-(AMINOMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,
HETNAM   2 CQR 5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      CQR    C13 H13 N3 O4

RESIDUE    CR      1
END   
HET    CR               1
HETNAM     CR  CHROMIUM ION
FORMUL      CR     Cr1 3+

RESIDUE   CR0     40
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1  HG1
CONECT      C1     4 CA1  N2   N3   OE1
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   H3
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD1  CD2  HG2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2 HD21 HD22 HD23
CONECT      OE1    2 C1   HE1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HG1    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H3     1 C3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HE1    1 OE1
END   
HET    CR0             40
HETSYN     CR0 1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-ETHANOL)
HETSYN   2 CR0 -4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE; CHROMOPHORE (T
HETSYN   3 CR0 HR-LEU-GLY)
HETNAM     CR0 [2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-OXO
HETNAM   2 CR0 -2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE
FORMUL      CR0    C12 H21 N3 O4

RESIDUE   CR1     31
CONECT      C2     4 O2   C1   C3   H21
CONECT      O2     2 C2  H1O2
CONECT      C4     4 C5   C3   O4   H41
CONECT      C5     4 C4   C6   O5   H51
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1     4 C2   O5   N2   H11
CONECT      C3     4 C2   C4   O3   H31
CONECT      O3     2 C3  H1O3
CONECT      O4     2 C4  H1O4
CONECT      O5     2 C5   C1
CONECT      N2     3 C1   C7  H1N2
CONECT      O6     2 C6  H1O6
CONECT      C7     3 N2   O7   O8
CONECT      O7     1 C7
CONECT      C8     4 O8   H81  H82  H83
CONECT      O8     2 C7   C8
CONECT      H21    1 C2
CONECT     H1O2    1 O2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT     H1O3    1 O3
CONECT     H1O4    1 O4
CONECT     H1N2    1 N2
CONECT     H1O6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    CR1             31
HETNAM     CR1 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCOPYRANOSE
FORMUL      CR1    C8 H15 N1 O7

RESIDUE   CR2     32
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   HA1  HB1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   HC3
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CA1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HC3    1 C3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
END   
HET    CR2             32
HETSYN     CR2 CHROMOPHORE (GLY-TYR-GLY)
HETNAM     CR2 [2-(METHYLENEAMINE)-4-(4-HYDROXY-BENZYLIDINE) -5-OXO-4,
HETNAM   2 CR2 5-DIHYDRO-IMIDAZOL-1-YL]-ACETALDEHYDE
FORMUL      CR2    C13 H13 N3 O3

RESIDUE   CR3     46
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  C2B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    4 C2B  C5B  H1A  H1B
CONECT      C2B    4 O5'  C1B  C3B  H2A
CONECT      C3B    4 C2B  C4B  H3A  H3B
CONECT      C4B    4 C3B  C5B  H4A  H4B
CONECT      C5B    4 C1B  C4B  H5A  H5B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H1A    1 C1B
CONECT      H1B    1 C1B
CONECT      H2A    1 C2B
CONECT      H3A    1 C3B
CONECT      H3B    1 C3B
CONECT      H4A    1 C4B
CONECT      H4B    1 C4B
CONECT      H5A    1 C5B
CONECT      H5B    1 C5B
END   
HET    CR3             46
HETSYN     CR3 CRA_10433
HETNAM     CR3 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTY
HETNAM   2 CR3 LOXY)BENZENOLATE
FORMUL      CR3    C20 H21 N3 O2

RESIDUE   CR4     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
END   
HET    CR4             31
HETSYN     CR4 CRA_1144
HETNAM     CR4 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENO
HETNAM   2 CR4 LATE
FORMUL      CR4    C14 H12 N4 O1

RESIDUE   CR5     24
CONECT      N      3 CA1  HN1 HN2A
CONECT      CA1    4 N    C1  HA11 HA12
CONECT      C1     4 CA1  N2   N3   O4
CONECT      N2     3 C1   CA2  HN2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     2 C2   HO2
CONECT      CA2    3 N2   C2   O5
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O3   OXT
CONECT      O3     1 C
CONECT      O4     2 C1   HO4
CONECT      O5     1 CA2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO4    1 O4
CONECT      HXT    1 OXT
END   
HET    CR5             24
HETNAM     CR5 (2R)-2-(AMINOMETHYL)-2,4-DIHYDROXY-5-OXO-3-(2-OXOETHYL)
HETNAM   2 CR5 -2,5-DIHYDRO-1H-IMIDAZOL-3-IUM
FORMUL      CR5    C6 H10 N3 O5 1+

RESIDUE   CR6     34
CONECT      N1     3 C9  H1N1 H2N1
CONECT      C2     4 O2   C1   C3   H21
CONECT      O2     2 C2  H1O2
CONECT      C4     4 C5   C3   O4   H41
CONECT      C5     4 C4   C6   O5   H51
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1     4 C2   O5   N2   C9
CONECT      C3     4 C2   C4   O3   H31
CONECT      O3     2 C3  H1O3
CONECT      O4     2 C4  H1O4
CONECT      O5     2 C5   C1
CONECT      N2     3 C1   C7  H1N2
CONECT      O6     2 C6  H1O6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     3 N1   C1   O9
CONECT      O9     1 C9
CONECT     H1N1    1 N1
CONECT     H2N1    1 N1
CONECT      H21    1 C2
CONECT     H1O2    1 O2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT     H1O3    1 O3
CONECT     H1O4    1 O4
CONECT     H1N2    1 N2
CONECT     H1O6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    CR6             34
HETNAM     CR6 1-DEOXY-1-ACETYLAMINO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAM
HETNAM   2 CR6 IDE
FORMUL      CR6    C9 H16 N2 O7

RESIDUE   CR7     47
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD  HG11 HG12
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   O1
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      CD     4 CG1  CE  HD1A HD2A
CONECT      CE     4 CD   NZ  HE1A HE2A
CONECT      NZ     3 CE  HNZ1 HNZ2
CONECT      O1     2 C3   HO1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT     HD1A    1 CD
CONECT     HD2A    1 CD
CONECT     HE1A    1 CE
CONECT     HE2A    1 CE
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HO1    1 O1
END   
HET    CR7             47
HETSYN     CR7 CHROMOPHORE (LYS-TYR-GLY)
HETNAM     CR7 [(4Z)-2-[(1S)-1,5-DIAMINOPENTYL]-4-(4-HYDROXYBENZYLIDEN
HETNAM   2 CR7 E)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      CR7    C17 H22 N4 O4

RESIDUE   CR8     42
CONECT      C1     3 C2   C4   O3
CONECT      C2     3 C1   C6   H2
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C5   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C12  N15
CONECT      C10    3 N11  N22  H10
CONECT      O3     1 C1
CONECT      N11    2 C10  C23
CONECT      C12    3 C9   N13  O25
CONECT      N13    3 C12  C14  C17
CONECT      C14    3 N13  N15  C16
CONECT      N15    2 C9   C14
CONECT      C20    4 C21  C16 H201 H202
CONECT      C21    3 C20  N22  C23
CONECT      N22    3 C10  C21  H22
CONECT      C23    3 N11  C21  H23
CONECT      O25    1 C12
CONECT      N      3 C16  H1   H2A
CONECT      C16    4 C14  C20  N    H16
CONECT      C      3 C17  O19  OXT
CONECT      C17    4 N13  C   H171 H172
CONECT      O19    2 C    H19
CONECT      OXT    1 C
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT      H1     1 N
CONECT      H2A    1 N
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 O19
END   
HET    CR8             42
HETSYN     CR8 CHROMOPHORE (HIS-TYR-GLY)
HETNAM     CR8 2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(CARBOXYMETHYL)
HETNAM   2 CR8 -4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-1H-IMIDA
HETNAM   3 CR8 ZOL-5-OLATE
FORMUL      CR8    C17 H16 N5 O4 1-

RESIDUE   CR9     51
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      O5'    2 C5'  C6B
CONECT      C1B    4 C2B  C6B  C1A  H1B
CONECT      C2B    4 C1B  C3B  H2A  H2B
CONECT      C3B    4 C2B  C4B  H3A  H3B
CONECT      C4B    4 C3B  C5B  H4A  H4B
CONECT      C5B    4 C4B  C6B  H5A  H5B
CONECT      C6B    4 O5'  C1B  C5B  H6B
CONECT      C1A    4 C1B H1AA H1AB H1AC
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H1B    1 C1B
CONECT      H2A    1 C2B
CONECT      H2B    1 C2B
CONECT      H3A    1 C3B
CONECT      H3B    1 C3B
CONECT      H4A    1 C4B
CONECT      H4B    1 C4B
CONECT      H5A    1 C5B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT     H1AC    1 C1A
END   
HET    CR9             51
HETSYN     CR9 CRA_11092
HETNAM     CR9 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-Y
HETNAM   2 CR9 L}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE
FORMUL      CR9    C21 H23 F1 N4 O2

RESIDUE   CRA     35
CONECT      N1     3 C9  H1N1 H2N1
CONECT      C2     4 O2   C1   C3   H21
CONECT      O2     2 C2  H1O2
CONECT      C4     4 C5   C3   O4   H41
CONECT      C5     4 C4   C6   O5   H51
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1     4 C2   O5   N2   C9
CONECT      C3     4 C2   C4   O3   H31
CONECT      O3     2 C3  H1O3
CONECT      O4     2 C4  H1O4
CONECT      O5     2 C5   C1
CONECT      N2     3 C1   C7  H1N2
CONECT      O6     2 C6  H1O6
CONECT      C7     3 N2   O7   O8
CONECT      O7     1 C7
CONECT      C8     4 O8   H81  H82  H83
CONECT      O8     2 C7   C8
CONECT      C9     3 N1   C1   O9
CONECT      O9     1 C9
CONECT     H1N1    1 N1
CONECT     H2N1    1 N1
CONECT      H21    1 C2
CONECT     H1O2    1 O2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT     H1O3    1 O3
CONECT     H1O4    1 O4
CONECT     H1N2    1 N2
CONECT     H1O6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    CRA             35
HETNAM     CRA 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2-HEPTULOPYRANO
HETNAM   2 CRA SONAMIDE
FORMUL      CRA    C9 H16 N2 O8

RESIDUE   CRB     32
CONECT      C1     3 O11  O12  C2
CONECT      O11    2 C1   HOB
CONECT      O12    1 C1
CONECT      C2     4 C1   O2   C3   C8
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   P1   H71  H72
CONECT      C8     4 C2   C6   H81  H82
CONECT      P1     4 C7   O91  O92  O93
CONECT      O91    1 P1
CONECT      O92    2 P1  HOP2
CONECT      O93    2 P1  HOP3
CONECT      HOB    1 O11
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
xxCONECT     HOP2    1 O92
xxCONECT     HOP3    1 O93
END   
HET    CRB             32
HETSYN     CRB CARBAPHOSPHONATE
HETNAM     CRB [1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1,
HETNAM   2 CRB 3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID
FORMUL      CRB    C8 H15 O8 P1

RESIDUE   CRC     32
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CRC             32
HETNAM     CRC CAPRIC ACID
FORMUL      CRC    C10 H20 O2

RESIDUE   CRD     11
CONECT      CC1    4 CC2 HC11 HC12 HC13
CONECT      CC2    3 CC1  CC3  HC2
CONECT      CC3    3 CC2  CC4  HC3
CONECT      CC4    3 CC3  OC1  HC4
CONECT      OC1    1 CC4
CONECT     HC11    1 CC1
CONECT     HC12    1 CC1
CONECT     HC13    1 CC1
CONECT      HC2    1 CC2
CONECT      HC3    1 CC3
CONECT      HC4    1 CC4
END   
HET    CRD             11
HETSYN     CRD CROTONALDEHYDE
HETNAM     CRD (2E)-BUT-2-ENAL
FORMUL      CRD    C4 H6 O1

RESIDUE   CRE     39
CONECT      C1     4 C2   C12  H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     3 C3   C6   H51
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C8   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C1   C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13 H151 H152
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    CRE             39
HETSYN     CRE 8-ISOPROPENYL-1,5-DIMETHYL-CYCLODECA-1,5-DIENE
HETNAM     CRE GERMACRENE A
FORMUL      CRE    C15 H24

RESIDUE   CRF     42
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1  HOG
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   H3
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  NE1  HD1
CONECT      CD2    3 CG2  CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HOG    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H3     1 C3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
END   
HET    CRF             42
HETNAM     CRF [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(1H-INDOL-3-YLMETHYLENE
HETNAM   2 CRF )-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETALDEHYDE
FORMUL      CRF    C17 H18 N4 O3

RESIDUE   CRG     36
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1 HG1O
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   O4
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD2  ND1
CONECT      CD2    3 CG2  NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      ND1    2 CG2  CE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      O4     2 C3   HO4
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG1O    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      HO4    1 O4
END   
HET    CRG             36
HETNAM     CRG [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(3H-IMIDAZOL-4-YLMETHYL
HETNAM   2 CRG ENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID
FORMUL      CRG    C12 H15 N5 O4

RESIDUE   CRH     52
CONECT      C1     3 C2   C13  O1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C1'  H3
CONECT      C4     4 C3   C14  H41  H42
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C12  O8
CONECT      C9     3 C12  C13  O9
CONECT      C10    3 C11  C14  H10
CONECT      C11    3 C5   C10  C12
CONECT      C12    3 C8   C9   C11
CONECT      C13    3 C1   C9   C14
CONECT      C14    3 C4   C10  C13
CONECT      C15    4 C7  H151 H152 H153
CONECT      O1     1 C1
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      C1'    4 C3   C2'  O1'  H1'
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C4M  O4'  H4'
CONECT      C1M    4 O1' H1'1 H1'2 H1'3
CONECT      C4M    4 C4' H4'1 H4'2 H4'3
CONECT      O1'    2 C1'  C1M
CONECT      O2'    1 C2'
CONECT      O3'    2 C3'  HO3
CONECT      O4'    2 C4'  HO4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H1'1    1 C1M
CONECT     H1'2    1 C1M
CONECT     H1'3    1 C1M
CONECT     H4'1    1 C4M
CONECT     H4'2    1 C4M
CONECT     H4'3    1 C4M
CONECT      HO3    1 O3'
CONECT      HO4    1 O4'
END   
HET    CRH             52
HETNAM     CRH 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR
HETNAM   2 CRH OXYPENTYL)-8,9-DIHYROXY-7-METHYLANTHRACENE
FORMUL      CRH    C21 H24 O7

RESIDUE   CRI     54
CONECT      N      3 OH   C    HN
CONECT      OH     2 N    HO1
CONECT      O      1 C
CONECT      C      3 N    O    C2
CONECT      C1     3 C2   C6   H7
CONECT      C2     3 C    C1   C3
CONECT      C3     3 C2   C4   H8
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H10
CONECT      C11    3 C5   C12  C16
CONECT      C12    3 C11  C13  H17
CONECT      C13    3 C12  C14  N31
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C11  C15  H19
CONECT      C20    3 C15  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  C27
CONECT      C23    4 N22  H24  H25  H26
CONECT      C27    4 N22  H28  H29  H30
CONECT      N31    3 C13  C33  H32
CONECT      C33    3 N31  O34  C40
CONECT      O34    1 C33
CONECT      C35    3 C36  C40  H43
CONECT      C36    3 C35  C37  H44
CONECT      C37    3 C36  C38  C45
CONECT      C38    3 C37  C39  H41
CONECT      C39    3 C38  C40  H42
CONECT      C40    3 C33  C35  C39
CONECT      C45    4 C37  H46  H47  H48
CONECT      HN     1 N
CONECT      HO1    1 OH
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H32    1 N31
CONECT      H43    1 C35
CONECT      H44    1 C36
CONECT      H41    1 C38
CONECT      H42    1 C39
CONECT      H46    1 C45
CONECT      H47    1 C45
CONECT      H48    1 C45
END   
HET    CRI             54
HETNAM     CRI 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC AC
HETNAM   2 CRI ID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE
FORMUL      CRI    C24 H23 N3 O4

RESIDUE   CRJ     55
CONECT      C2     3 C1   C3   F7
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H3
CONECT      C8     4 C5   N9   C10  H8
CONECT      F7     1 C2
CONECT      N9     3 C8   C11  HN9
CONECT      C10    4 C8   F29  F30  F31
CONECT      C11    4 N9   C12  C13  H11
CONECT      C12    3 C11  N16  O17
CONECT      C13    4 C11  S14 H131 H132
CONECT      S14    4 C13  C15  O27  O28
CONECT      C15    4 S14  C18 H151 H152
CONECT      N16    3 C12  C24 HN16
CONECT      O17    1 C12
CONECT      C18    4 C15  C19  N22  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  N22  O23
CONECT      N22    3 C18  C21 HN22
CONECT      O23    1 C21
CONECT      C24    4 N16  C25  C26  C32
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C24  C25 H261 H262
CONECT      O27    1 S14
CONECT      O28    1 S14
CONECT      F29    1 C10
CONECT      F30    1 C10
CONECT      F31    1 C10
CONECT      N33    1 C32
CONECT      C32    2 C24  N33
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HN22    1 N22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    CRJ             55
HETSYN     CRJ N-(1-CYANO-CYCLOPROPYL)-3-(5-OXO-PYRROLIDIN-2-YLMETHANE
HETSYN   2 CRJ SULFONYL)-2-[2,2,2-TR IFLUORO-1-(4-FLUORO-PHENYL)-ETHYL
HETSYN   3 CRJ AMINO]-PROPIONAMIDE
HETNAM     CRJ N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]M
HETNAM   2 CRJ ETHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROP
HETNAM   3 CRJ HENYL)ETHYL]-L-ALANINAMIDE
FORMUL      CRJ    C20 H22 F4 N4 O4 S1

RESIDUE   CRK     38
CONECT      C1     3 CA1  N2   N3
CONECT      C2     3 CA2  N3   O2
CONECT      C3     3 CA3  O3   H3
CONECT      CA1    3 C1   CB   O1
CONECT      CA2    3 C2   CB2  N2
CONECT      CA3    4 C3   N3  HA31 HA32
CONECT      CB     4 CA1  CG   HB1 HB2A
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CE     4 SD  HE1A HE2A  HE3
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      CG2    3 CB2  CD2  CD1
CONECT      CZ     3 CE2  CE1  OH
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      O1     1 CA1
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      OH     1 CZ
CONECT      SD     2 CE   CG
CONECT      H3     1 C3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB1    1 CB
CONECT     HB2A    1 CB
CONECT      HB2    1 CB2
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT     HE1A    1 CE
CONECT     HE2A    1 CE
CONECT      HE3    1 CE
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
END   
HET    CRK             38
HETNAM     CRK 4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOE
HETNAM   2 CRK THYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOL
HETNAM   3 CRK ATE
FORMUL      CRK    C16 H15 N2 O4 S1 1-

RESIDUE   CRL     58
CONECT      N1     3 C1   C6   HN1
CONECT      C1     3 N1   O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   C2   C5
CONECT      C2     4 N2   C3   H21  H22
CONECT      C3     4 C2   O2   H31  H32
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   C5   H41  H42
CONECT      C5     4 N2   C4   H51  H52
CONECT      C6     4 N1   C7   C14  H6
CONECT      C7     3 C6   O3   N3
CONECT      O3     1 C7
CONECT      N3     3 C7   C8   HN3
CONECT      C8     4 N3   C9   C10  C13
CONECT      C9     2 C8   N4
CONECT      N4     1 C9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  S1  H111 H112
CONECT      S1     4 C11  O4   O5   C12
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C12    4 S1   C13 H121 H122
CONECT      C13    4 C8   C12 H131 H132
CONECT      C14    4 C6   SI1 H141 H142
CONECT      SI1    4 C14  C15  C16  C17
CONECT      C15    4 SI1 H151 H152 H153
CONECT      C16    4 SI1 H161 H162 H163
CONECT      C17    4 SI1 H171 H172 H173
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    CRL             58
HETNAM     CRL N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-
HETNAM   2 CRL 4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPH
HETNAM   3 CRL OLINE-4-CARBOXAMIDE
FORMUL      CRL    C17 H30 N4 O5 S1 Si1

RESIDUE   CRM     45
CONECT      C2     3 O15  N3   N1
CONECT      O15    1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   N10  C5
CONECT      N10    3 C4   C17  C9
CONECT      C17    4 N10  C18 H171 H172
CONECT      C18    4 C17  C20  O19  H18
CONECT      C20    4 C18  C22  O21  H20
CONECT      C22    4 C20  C25  O23  H22
CONECT      C25    4 C22  O26 H251 H252
CONECT      O26    2 C25  H26
CONECT      O23    2 C22  H23
CONECT      O21    2 C20  H21
CONECT      O19    2 C18  H19
CONECT      C9     3 N10  O16  C8
CONECT      O16    1 C9
CONECT      C8     3 C9   C11  N7
CONECT      C11    4 C8   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O28  O27
CONECT      O28    2 C13  H28
CONECT      O27    1 C13
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   O14  N1
CONECT      O14    1 C6
CONECT      N1     3 C2   C6   H1
CONECT      H3     1 N3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 O26
CONECT      H23    1 O23
CONECT      H21    1 O21
CONECT      H19    1 O19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT      H28    1 O28
CONECT      H1     1 N1
END   
HET    CRM             45
HETSYN     CRM CARBOXYETHYLLUMAZINE
HETNAM     CRM 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIO
HETNAM   2 CRM XO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID
FORMUL      CRM    C14 H18 N4 O9

RESIDUE   CRN     18
CONECT      O9     2 C7   HO9
CONECT      C7     3 O9   O8   C5
CONECT      O8     1 C7
CONECT      C5     4 C7   N1   H51  H52
CONECT      N1     3 C5   C4   C2
CONECT      C4     4 N1   H41  H42  H43
CONECT      C2     3 N1   N6   N3
CONECT      N6     2 C2   HN6
CONECT      N3     3 C2  HN31 HN32
CONECT      HO9    1 O9
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HN6    1 N6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    CRN             18
HETSYN     CRN CREATINE
HETNAM     CRN N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE
FORMUL      CRN    C4 H9 N3 O2

RESIDUE   CRO     39
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1  HOG
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   HC3
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HOG    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HC3    1 C3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
END   
HET    CRO             39
HETSYN     CRO PEPTIDE DERIVED CHROMOPHORE
HETNAM     CRO [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-HYDROXY-BENZYLIDINE)
HETNAM   2 CRO -5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETALDEHYDE
FORMUL      CRO    C15 H17 N3 O4

RESIDUE   CRP     38
CONECT      CL0    1 C4'
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 CL0  C3'  C5'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C1'  C8'  N    H7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      N      3 C7'  C    HN
CONECT      C      3 N    O    C1
CONECT      O      1 C
CONECT      C1     4 C    C2   C3   C5
CONECT      C2     4 C1   C3   CL1  CL2
CONECT      C3     4 C1   C2   C4   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C1   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      CL1    1 C2
CONECT      CL2    1 C2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    CRP             38
HETSYN     CRP CARPROPAMID
HETNAM     CRP ((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL]
HETNAM   2 CRP -1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE
FORMUL      CRP    C15 H18 Cl3 N1 O1

RESIDUE   CRQ     41
CONECT      N      2 CA1  HN1
CONECT      CA1    3 N    CB1  C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD3 HG11 HG12
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2  HB1
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OE1    1 CD3
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CD3    3 CG1  OE1  NE1
CONECT      NE1    3 CD3 HE11 HE12
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB1    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT     HE11    1 NE1
CONECT     HE12    1 NE1
CONECT      HXT    1 OXT
END   
HET    CRQ             41
HETSYN     CRQ CHROMOPHORE (GLN-TYR-GLY)
HETNAM     CRQ [2-(3-CARBAMOYL-1-IMINO-PROPYL)-4-(4-HYDROXY-BENZYLIDEN
HETNAM   2 CRQ E)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID
FORMUL      CRQ    C16 H16 N4 O5

RESIDUE   CRR     44
CONECT      C5     3 C4   C20  C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C20  H1
CONECT      C20    3 C5   C1   N3
CONECT      N3     3 C20  C19  HN3
CONECT      C19    3 N3   C6   H19
CONECT      C6     3 C5   C19  C7
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C36  N1
CONECT      C36    3 C8   O39  O40
CONECT      O39    1 C36
CONECT      O40    2 C36 HO40
CONECT      N1     3 C8   C9   HN1
CONECT      C9     3 N1   C35  C10
CONECT      C35    3 C9   O37  O38
CONECT      O37    1 C35
CONECT      O38    2 C35 HO38
CONECT      C10    3 C7   C9   C11
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  N2
CONECT      N2     3 C17  C18  HN2
CONECT      C18    3 C11  N2   H18
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT      H19    1 C19
xxCONECT     HO40    1 O40
CONECT      HN1    1 N1
xxCONECT     HO38    1 O38
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      H18    1 C18
END   
HET    CRR             44
HETSYN     CRR CHROMOPYRROLIC ACID
HETNAM     CRR 3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID
FORMUL      CRR    C22 H15 N3 O4

RESIDUE   CRS     16
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
END   
HET    CRS             16
HETNAM     CRS M-CRESOL
FORMUL      CRS    C7 H8 O1

RESIDUE   CRT    104
CONECT      C1M    4 O1  H1M1 H1M2 H1M3
CONECT      O1     2 C1M  C1
CONECT      C1     4 O1   C2   C3   C4
CONECT      C2     4 C1  H21A H22A  H23
CONECT      C3     4 C1  H31A H32A  H33
CONECT      C4     4 C1   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    3 C33  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39  C40  O2
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      O2     2 C38  C2M
CONECT      C2M    4 O2  H2M1 H2M2 H2M3
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H23    1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
END   
HET    CRT            104
HETSYN     CRT RHODOVIOLASCIN
HETNAM     CRT SPIRILLOXANTHIN
FORMUL      CRT    C42 H60 O2

RESIDUE   CRU     40
CONECT      OE1    1 CD3
CONECT      CD3    3 OE1  OE2  CG1
CONECT      OE2    2 CD3 HE21
CONECT      CG1    4 CD3  CB1 HG11 HG12
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    3 CB1  N    C1
CONECT      N      2 CA1  HN1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CB2    3 CA2  CG2  HB1
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   HH
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG2  CE2  HD2
CONECT      OXT    2 C    HXT
CONECT     HE21    1 OE2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HN1    1 N
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB1    1 CB2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HH     1 OH
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HXT    1 OXT
END   
HET    CRU             40
HETSYN     CRU CHROMOPHORE (GLU-TYR-GLY)
HETNAM     CRU 4-[(4Z)-1-(CARBOXYMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OX
HETNAM   2 CRU O-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]-4-IMINOBUTANOIC ACID
FORMUL      CRU    C16 H15 N3 O6

RESIDUE   CRV     59
CONECT      C1     4 C2   F5   F6   F7
CONECT      C2     4 C1   N3   C4   H2
CONECT      N3     3 C2   C8   HN3
CONECT      C4     3 C2   C20  C24
CONECT      F5     1 C1
CONECT      F6     1 C1
CONECT      F7     1 C1
CONECT      C8     4 N3   C9   C10  H8
CONECT      C9     3 C8   N13  O14
CONECT      C10    4 C8   S11 H101 H102
CONECT      S11    4 C10  C12  O32  O33
CONECT      C12    4 S11  C26 H121 H122
CONECT      N13    3 C9   C15 HN13
CONECT      O14    1 C9
CONECT      C15    4 N13  C18  C19  C16
CONECT      N17    3 C16 H171 H172
CONECT      C18    4 C15  C19 H181 H182
CONECT      C19    4 C15  C18 H191 H192
CONECT      C20    3 C4   C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C4   C23  H24
CONECT      O25    2 C22 HO25
CONECT      C26    3 C12  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      O32    1 S11
CONECT      O33    1 S11
CONECT      C16    4 C15  N17 H161 H162
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN13    1 N13
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HO25    1 O25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    CRV             59
HETNAM     CRV N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-
HETNAM   2 CRV [(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANI
HETNAM   3 CRV NAMIDE
FORMUL      CRV    C22 H26 F3 N3 O4 S1

RESIDUE   CRW     25
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2 HB21 HB22
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HXT    1 OXT
END   
HET    CRW             25
HETSYN     CRW CHROMOPHORE (ALA-SER-GLY)
HETNAM     CRW [2-(1-AMINOETHYL)-4-METHYLENE-5-OXO-4,5-DIHYDRO-1H-IMID
HETNAM   2 CRW AZOL-1-YL]ACETIC ACID
FORMUL      CRW    C8 H11 N3 O3

RESIDUE   CRX     28
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      C1     4 CA1  N2   N3   O1
CONECT      N2     3 C1   CA2  HN2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2 HB21 HB22
CONECT      O1     2 C1   HO1
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HN2    1 N2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    CRX             28
HETSYN     CRX CHROMOPHORE (ALA-SER-GLY)
HETNAM     CRX [2-(1-AMINOETHYL)-2-HYDROXY-4-METHYLENE-5-OXOIMIDAZOLID
HETNAM   2 CRX IN-1-YL]ACETIC ACID
FORMUL      CRX    C8 H13 N3 O4

RESIDUE   CRY     14
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 O2   C1   C3   H21
CONECT      C3     4 O3   C2   H31  H32
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    CRY             14
HETSYN     CRY GLYCEROL
HETNAM     CRY PROPANE-1,2,3-TRIOL
FORMUL      CRY    C3 H8 O3

RESIDUE   CRZ     34
CONECT      O19    2 C1   H19
CONECT      C1     3 O19  O18  C2
CONECT      O18    1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   C9
CONECT      C6     3 N5   C17  C7
CONECT      C17    3 C6   C16  H17
CONECT      C7     3 C6   C14  C8
CONECT      C14    3 C7   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C17  C15  H16
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 N5   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      H19    1 O19
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
END   
HET    CRZ             34
HETSYN     CRZ CARBAZOLE BUTANOIC ACID
HETNAM     CRZ 4-(9H-CARBAZOL-9-YL)BUTANOIC ACID
FORMUL      CRZ    C16 H15 N1 O2

RESIDUE    CS      1
END   
HET    CS               1
HETNAM     CS  CESIUM ION
FORMUL      CS     Cs1 1+

RESIDUE   CS3     29
CONECT      OXT    2 C    HO
CONECT      C      3 OXT  CA   O
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1H
CONECT      C1H    4 SG   C1I H1H1 H1H2
CONECT      C1I    4 C1H  C1L H1I1 H1I2
CONECT      C1L    3 C1I  O1C  C1M
CONECT      O1C    1 C1L
CONECT      C1M    3 C1L  C1G  S1K
CONECT      C1G    3 C1M  C1E  H1G
CONECT      S1K    2 C1M  C1F
CONECT      C1F    3 S1K  C1E  H1F
CONECT      C1E    3 C1G  C1F  H1E
CONECT      O      1 C
CONECT      HO     1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H1H1    1 C1H
CONECT     H1H2    1 C1H
CONECT     H1I1    1 C1I
CONECT     H1I2    1 C1I
CONECT      H1G    1 C1G
CONECT      H1F    1 C1F
CONECT      H1E    1 C1E
END   
HET    CS3             29
HETSYN     CS3 (R)-2-AMINO-3-(3-OXO-3-(THIOPHEN-2-YL)PROPYLTHIO)PROPAN
HETSYN   2 CS3 OIC ACID
HETNAM     CS3 S-[3-OXO-3-(2-THIENYL)PROPYL]-L-CYSTEINE
FORMUL      CS3    C10 H13 N1 O3 S2

RESIDUE   CS4     32
CONECT      OXT    2 C    HO
CONECT      C      3 OXT  CA   O
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1J
CONECT      C1J    4 SG   C1K H1J1 H1J2
CONECT      C1K    4 C1J  C1N H1K1 H1K2
CONECT      C1N    3 C1K  O1C  C1Q
CONECT      O1C    1 C1N
CONECT      C1Q    3 C1N  C1I  C1H
CONECT      C1I    3 C1Q  C1P  H1I
CONECT      C1H    3 C1Q  C1G  H1H
CONECT      C1G    3 C1H  C1O  H1G
CONECT      C1O    3 C1G CL1D  C1P
CONECT     CL1D    1 C1O
CONECT      C1P    3 C1I  C1O CL1E
CONECT     CL1E    1 C1P
CONECT      O      1 C
CONECT      HO     1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H1J1    1 C1J
CONECT     H1J2    1 C1J
CONECT     H1K1    1 C1K
CONECT     H1K2    1 C1K
CONECT      H1I    1 C1I
CONECT      H1H    1 C1H
CONECT      H1G    1 C1G
END   
HET    CS4             32
HETSYN     CS4 (R)-2-AMINO-3-(3-(3,4-DICHLOROPHENYL)-3-OXOPROPYLTHIO)P
HETSYN   2 CS4 ROPANOIC ACID
HETNAM     CS4 S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE
FORMUL      CS4    C12 H13 Cl2 N1 O3 S1

RESIDUE   CS8    105
CONECT      OAP    2 CAP  H10
CONECT      CAP    4 OAP  C9P  CBP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1'
CONECT      C1'    3 S1P  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    4 C1'  S3' H2'1 H2'2
CONECT      S3'    2 C2'  C4'
CONECT      C4'    4 S3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CCP    4 CBP  O6A H121 H122
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B  H11  H12
CONECT      C4B    4 C5B  O4B  C3B  H4'
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H1'
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H3
CONECT      C3B    4 C4B  C2B  O3B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O9A    2 P3B  HO9
CONECT      H10    1 OAP
CONECT      H1     1 CAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H121    1 CCP
CONECT     H122    1 CCP
xxCONECT      HO5    1 O5A
xxCONECT      HO2    1 O2A
CONECT      H11    1 C5B
CONECT      H12    1 C5B
CONECT      H4'    1 C4B
CONECT      H1'    1 C1B
CONECT      H8     1 C8A
CONECT      H2     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H2'    1 C2B
CONECT      H3     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO8    1 O8A
xxCONECT      HO9    1 O9A
END   
HET    CS8            105
HETNAM     CS8 3-THIAOCTANOYL-COENZYME A
FORMUL      CS8    C28 H48 N7 O17 P3 S2

RESIDUE   CSA     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      SG     2 CB   C3
CONECT      C3     4 SG   C2   H31  H32
CONECT      C2     3 C3   O4   C1
CONECT      O4     1 C2
CONECT      C1     4 C2   H11  H12  H13
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HXT    1 OXT
END   
HET    CSA             22
HETNAM     CSA S-ACETONYLCYSTEINE
FORMUL      CSA    C6 H11 N1 O3 S1

RESIDUE   CSB     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   PB
CONECT      PB     1 SG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    CSB             14
HETNAM     CSB CYS BOUND TO LEAD ION
FORMUL      CSB    C3 H6 N1 O2 Pb1 S1 1+

RESIDUE   CSC     50
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H11  H12
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   O1  H3'1 H3'2
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  H4A
CONECT      O4B    1 C4'
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 N5   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N17  C18  H16
CONECT      N17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  H20
CONECT      O1     2 C3'  C1
CONECT      C1     3 O1   O2   C20
CONECT      O2     1 C1
CONECT      C20    4 C1  H201 H202 H203
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT      H4A    1 O4A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT     H173    1 N17
xxCONECT      H20    1 O20
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CSC             50
HETSYN     CSC CEPHALOSPORIN C
HETNAM     CSC 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO
HETNAM   2 CSC [4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-AMMONIUM
FORMUL      CSC    C16 H22 N3 O8 S1 1+

RESIDUE   CSD     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     3 CB   OD1  OD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD1    1 SG
CONECT      OD2    2 SG   HD2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HD2    1 OD2
END   
HET    CSD             16
HETSYN     CSD S-CYSTEINESULFINIC ACID; S-SULFINOCYSTEINE
HETNAM     CSD 3-SULFINOALANINE
FORMUL      CSD    C3 H7 N1 O4 S1

RESIDUE   CSE     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SE   HB2  HB3
CONECT      SE     2 CB   HE
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE     1 SE
CONECT      HXT    1 OXT
END   
HET    CSE             14
HETNAM     CSE SELENOCYSTEINE
FORMUL      CSE    C3 H7 N1 O2 Se1

RESIDUE   CSF     72
CONECT      C5A    4 C4A  C6A  N5A  H5A
CONECT      C4A    4 C5A  C3A  O4A  H4A
CONECT      C2A    4 O6A  C3A  C1A  O1A
CONECT      O6A    2 C2A  C6A
CONECT      C6A    4 C5A  O6A  C7A  H6A
CONECT      C3A    4 C4A  C2A  F3A  H3A
CONECT      O4A    2 C4A  H4
CONECT      N5A    3 C5A  C10  H3
CONECT      C7A    4 C6A  C8A  O7A  H7A
CONECT      C8A    4 C7A  C9A  O8A  H8A
CONECT      C9A    4 C8A  O9A H9A1 H9A2
CONECT      O9A    2 C9A  H9A
CONECT      O8A    2 C8A  H2
CONECT      O7A    2 C7A  H1
CONECT      C1A    3 C2A  OBA  OAA
CONECT      OBA    2 C1A  HBA
CONECT      OAA    1 C1A
CONECT      O1A    2 C2A  PA
CONECT      O2A    1 PA
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 N1   C5   H6
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O3'    2 C3' HO3'
CONECT      O2'    2 C2'  H8
CONECT      N4     3 C4   H41  H42
CONECT      O2     1 C2
CONECT      O3A    2 PA   H5
CONECT      C10    3 N5A  O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      F3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H4A    1 C4A
CONECT      H6A    1 C6A
CONECT      H3A    1 C3A
CONECT      H4     1 O4A
CONECT      H3     1 N5A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT      H9A    1 O9A
CONECT      H2     1 O8A
CONECT      H1     1 O7A
xxCONECT      HBA    1 OBA
CONECT      H7     1 C5
CONECT      H6     1 C6
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HO3'    1 O3'
CONECT      H8     1 O2'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 O3A
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    CSF             72
HETSYN     CSF CMP-3FNEUAC
HETNAM     CSF CYTIDINE-5'-MONOPHOSPHATE-3-FLUORO-N-ACETYL-NEURAMINIC 
HETNAM   2 CSF ACID
FORMUL      CSF    C20 H30 F1 N4 O16 P1

RESIDUE   CSH     37
CONECT      C1     4 N2   N3   CA1  H1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CA1  OG2 HB11 HB12
CONECT      OG2    2 CB1  HOG
CONECT      CB2    4 CA2  CG  HB21 HB22
CONECT      CG     3 CB2  ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HOG    1 OG2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
END   
HET    CSH             37
HETNAM     CSH [2-(2-HYDROXY-1-METHYL-ETHYL)-4-(1H-IMIDAZOL-4-YLMETHYL
HETNAM   2 CSH )-5-OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID
FORMUL      CSH    C11 H17 N5 O4

RESIDUE   CSI     24
CONECT      NE     3 CD2  CD1  HE
CONECT      CD2    3 NE   NH   NG2
CONECT      CD1    4 NE   CG1 HD13 HD12
CONECT      NH     2 CD2  HH
CONECT      CB     4 CG1  NG2  CA   HB
CONECT      CG1    4 CD1  CB  HG13 HG12
CONECT      NG2    3 CD2  CB   HG2
CONECT      N      3 CA   H    H2
CONECT      CA     4 CB   N    C    HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HE     1 NE
CONECT     HD13    1 CD1
CONECT     HD12    1 CD1
CONECT      HH     1 NH
CONECT      HB     1 CB
CONECT     HG13    1 CG1
CONECT     HG12    1 CG1
CONECT      HG2    1 NG2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HXT    1 OXT
END   
HET    CSI             24
HETNAM     CSI AMINO-(2-IMINO-HEXAHYDRO-PYRIMIDIN-4-YL)-ACETIC ACID
FORMUL      CSI    C6 H12 N4 O2

RESIDUE   CSL     38
CONECT      P      4 O2P  O1P  O5'  O3P
CONECT      O2P    2 P   HOP2
CONECT      O1P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C2'    4 C1' SE2'  C3'  H2'
CONECT     SE2'    2 C2'  CA'
CONECT      CA'    4SE2' HA'1 HA'2 HA'3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    CSL             38
HETSYN     CSL (D)-2'-DEOXY-2'-SE-METHYLCYTIDINE-5'-PHOSPHATE
HETNAM     CSL (D)-2'-METHYLSELENYL-2'-DEOXYCYTIDINE-5'-PHOSPHATE
FORMUL      CSL    C10 H16 N3 O7 P1 Se1

RESIDUE   CSN     20
CONECT      S1     4 O4   O3   O2   O1
CONECT      O4     2 S1   C1
CONECT      O3     1 S1
CONECT      O2     1 S1
CONECT      O1     2 S1   HO1
CONECT      O7     2 C2   HO7
CONECT      O6     1 N1
CONECT      O5     1 N1
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 O6   O5   C5
CONECT      C3     3 C4   C2   H3
CONECT      C1     3 O4   C6   C2
CONECT      C4     3 C3   C5   H4
CONECT      C2     3 O7   C3   C1
CONECT      C5     3 C6   N1   C4
CONECT      HO1    1 O1
CONECT      HO7    1 O7
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    CSN             20
HETNAM     CSN N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM
FORMUL      CSN    C6 H5 N1 O7 S1

RESIDUE   CSO     15
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   OD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD     2 SG   HD
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HD     1 OD
END   
HET    CSO             15
HETNAM     CSO S-HYDROXYCYSTEINE
FORMUL      CSO    C3 H7 N1 O3 S1

RESIDUE   CSP     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      P      4 SG   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    CSP             19
HETNAM     CSP S-PHOSPHOCYSTEINE
FORMUL      CSP    C3 H8 N1 O5 P1 S1

RESIDUE   CSR     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   AS
CONECT      AS     4 SG   O1   O2   O3
CONECT      O1     2 AS   HO1
CONECT      O2     2 AS   HO2
CONECT      O3     1 AS
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    CSR             19
HETNAM     CSR S-ARSONOCYSTEINE
FORMUL      CSR    C3 H8 As1 N1 O5 S1

RESIDUE   CSS     15
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   HD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD     1 SD
CONECT      HXT    1 OXT
END   
HET    CSS             15
HETNAM     CSS S-MERCAPTOCYSTEINE
FORMUL      CSS    C3 H7 N1 O2 S2

RESIDUE   CST     86
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   N1   H8
CONECT      C9     3 C8   O1   O9
CONECT      C10    3 C11  N1   O2
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C17  N2   O3
CONECT      C17    4 C16  C18  N6   H17
CONECT      C18    4 C17  C19  N3   H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N5  H201 H202
CONECT      C21    3 N3   N4   N5
CONECT      C22    3 N6   N7   O4
CONECT      C23    4 C24  C25  N7   H23
CONECT      C24    3 C23  O5   O6
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      N1     3 C8   C10  HN1
CONECT      N2     3 C11  C16  HN2
CONECT      N3     2 C18  C21
CONECT      N4     3 C21 HN41 HN42
CONECT      N5     3 C20  C21  HN5
CONECT      N6     3 C17  C22  HN6
CONECT      N7     3 C22  C23  HN7
CONECT      O1     1 C9
CONECT      O2     1 C10
CONECT      O3     1 C16
CONECT      O4     1 C22
CONECT      O5     1 C24
CONECT      O6     2 C24  HO6
CONECT      O9     2 C9   HO9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      HO6    1 O6
CONECT      HO9    1 O9
END   
HET    CST             86
HETNAM     CST [[PHENYLALANINE-CARBONYL-AMINO-2-(2-AMINO-1,4,5,6-TETRA
HETNAM   2 CST HYDRO-PYRIMIDIN-4-YL)-1-ACETALDEHYDYL]-2-ISOBUTYL-GLYCY
HETNAM   3 CST L]PHENYLALANINE
FORMUL      CST    C31 H41 N7 O7

RESIDUE   CSU     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   S
CONECT      S      4 SG   OD1  OD2  OD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD1    1 S
CONECT      OD2    2 S    HD2
CONECT      OD3    1 S
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HD2    1 OD2
END   
HET    CSU             18
HETNAM     CSU CYSTEINE-S-SULFONIC ACID
FORMUL      CSU    C3 H7 N1 O5 S2

RESIDUE   CSW     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     4 CB   OD1  OD2  HG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OD1    1 SG
CONECT      OD2    1 SG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    CSW             16
HETSYN     CSW CYSTEINE SULFINIC ACID
HETNAM     CSW CYSTEINE-S-DIOXIDE
FORMUL      CSW    C3 H7 N1 O4 S1

RESIDUE   CSX     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     3 CB   OD   HG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD     1 SG
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    CSX             15
HETNAM     CSX S-OXY CYSTEINE
FORMUL      CSX    C3 H7 N1 O3 S1

RESIDUE   CSY     41
CONECT      C1     4 N2   N3   CA1  H1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CA1  OG2 HB11 HB12
CONECT      OG2    2 CB1  HOG
CONECT      CB2    4 CA2  CG  HB21 HB22
CONECT      CG     3 CB2  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HO
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HOG    1 OG2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HO     1 OH
END   
HET    CSY             41
HETSYN     CSY CHROMOPHORE (SER-TYR-GLY)
HETNAM     CSY [4-(4-HYDROXY-BENZYL)-2-(2-HYDROXY-1-METHYL-ETHYL)-5-OX
HETNAM   2 CSY O-IMIDAZOLIDIN-1-YL]-ACETIC ACID
FORMUL      CSY    C14 H19 N3 O5

RESIDUE   CSZ     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SE
CONECT      SE     2 SG   HE
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HE     1 SE
END   
HET    CSZ             15
HETNAM     CSZ S-SELANYL CYSTEINE
FORMUL      CSZ    C3 H7 N1 O2 S1 Se1

RESIDUE   CT0     29
CONECT      O      1 C1
CONECT      C1     3 O    N2   C6
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N    S
CONECT      N      2 C3   C4
CONECT      S      2 C3   C5
CONECT      C5     3 S    C4   H5
CONECT      C4     3 N    C5   H4
CONECT      O2     1 C6
CONECT      C6     3 C1   O2   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   C10  H8
CONECT      C9     4 C8   C12  H91  H92
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C9   C11 H121 H122
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    CT0             29
HETNAM     CT0 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE
FORMUL      CT0    C10 H13 N3 O2 S1

RESIDUE   CT1     49
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      O7     1 C6
CONECT      N8     3 C9   C5   HN8
CONECT      C9     3 N8   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9   C12
CONECT      C12    4 O11  C13  C20  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C12  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C6     3 O7   C5   H6
CONECT      C5     4 C4   N8   C6   H5
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    CT1             49
HETNAM     CT1 (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTY
HETNAM   2 CT1 L]CARBAMATE
FORMUL      CT1    C18 H27 N1 O3

RESIDUE   CT2     50
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N8   C6   H5
CONECT      N8     3 C5   C9   HN8
CONECT      C9     3 N8   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9   C12
CONECT      C12    4 O11  C13  C20  C23
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C12  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C12  C22 H231 H232
CONECT      C6     3 C5   O7   H6
CONECT      O7     1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H6     1 C6
END   
HET    CT2             50
HETNAM     CT2 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMA
HETNAM   2 CT2 TE
FORMUL      CT2    C19 H27 N1 O3

RESIDUE   CT3     66
CONECT      C1A    4 C2A  O1X  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1X    2 C1A  H1X
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HOB6
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C4C HOC4
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H1X    1 O1X
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     HOB6    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC4    1 O4C
CONECT     HOC6    1 O6C
END   
HET    CT3             66
HETNAM     CT3 CELLOTRIOSE
FORMUL      CT3    C18 H32 O16

RESIDUE   CT5     46
CONECT      C15    3 C12  C8   H15
CONECT      C12    3 C15  O17  C16
CONECT      O17    2 C12  C17
CONECT      O18    2 C16  C18
CONECT      C16    3 C12  O18  C22
CONECT      C22    3 C16  C20  H22
CONECT      C20    3 C22  C8   H20
CONECT      C8     3 C15  C20  C4
CONECT      C4     3 C8   C1   C2
CONECT      C1     3 C4   C7   N5
CONECT      C7     4 C1  H7C1 H7C2 H7C3
CONECT      N5     2 C1   N3
CONECT      C2     3 C4   N3   C6
CONECT      N3     3 N5   C2   H3
CONECT      C6     3 C2   C10  C9
CONECT      C10    3 C6   C14  H10
CONECT      C14    3 C10  C26  C13
CONECT      C26    4 C14  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      C13    3 C14  O25  C11
CONECT      C17    4 O17  C18 H171 H172
CONECT      O25    2 C13  H25
CONECT      C11    3 C13  C9   H11
CONECT      C18    4 O18  C17 H181 H182
CONECT      C9     3 C6   C11  O24
CONECT      O24    2 C9   H24
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H3     1 N3
CONECT      H10    1 C10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H25    1 O25
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H24    1 O24
END   
HET    CT5             46
HETNAM     CT5 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYR
HETNAM   2 CT5 AZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL
FORMUL      CT5    C20 H20 N2 O4

RESIDUE   CT6     39
CONECT      BR1    1 C1
CONECT      C1     3 BR1  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N2   N4
CONECT      N2     3 C9   N3   C10
CONECT      N3     3 N2   C12  H3
CONECT      C12    3 N3   C11  H12
CONECT      C10    3 N2   C11  N1
CONECT      C11    3 C12  C10  H11
CONECT      N1     2 C7   C10
CONECT      N4     3 C9   C13  HA
CONECT      C13    4 N4   C14 H131 H132
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N5   H16
CONECT      N5     2 C16  C17
CONECT      C17    3 N5   C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H3     1 N3
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HA     1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    CT6             39
HETNAM     CT6 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN
HETNAM   2 CT6 -4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMIN
HETNAM   3 CT6 E
FORMUL      CT6    C18 H15 Br1 N5 1+

RESIDUE   CT7     32
CONECT      O3     1 S1
CONECT      S1     4 O3   O2   C16  C20
CONECT      O2     1 S1
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  N5
CONECT      N5     3 C13  C9   HN5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   C10  N3
CONECT      C10    3 N2   N1   C12
CONECT      N1     2 C10  C7
CONECT      C11    3 N3   C12  H11
CONECT      N3     2 N2   C11
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 N1   C8   CL1
CONECT      CL1    1 C7
CONECT      C12    3 C10  C11  H12
CONECT      C20    4 S1  H201 H202 H203
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      HN5    1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CT7             32
HETNAM     CT7 (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFO
HETNAM   2 CT7 NYLPHENYL)AMINE
FORMUL      CT7    C13 H11 Cl1 N4 O2 S1

RESIDUE   CT8     38
CONECT      BR1    1 C1
CONECT      C1     3 BR1  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N2   N4
CONECT      N2     3 C9   N3   C10
CONECT      N3     3 N2   C12  H3
CONECT      C12    3 N3   N11  H12
CONECT      C10    3 N2   N1   N11
CONECT      N1     2 C7   C10
CONECT      N4     3 C9   C13  HA
CONECT      C13    4 N4   C14 H131 H132
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N5   H16
CONECT      N5     2 C16  C17
CONECT      C17    3 N5   C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      N11    2 C12  C10
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H3     1 N3
CONECT      H12    1 C12
CONECT      HA     1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    CT8             38
HETSYN     CT8 TRIAZOLOPYRIMIDINE
HETNAM     CT8 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN
HETNAM   2 CT8 -4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN
HETNAM   3 CT8 -7-AMINE
FORMUL      CT8    C17 H14 Br1 N6 1+

RESIDUE   CT9     66
CONECT      N8     3 C4  HN81 HN82
CONECT      C61    4 N6  H611 H612 H613
CONECT      S1     4 N6   O2   C16  O3
CONECT      N6     3 C61  S1   C62
CONECT      C62    4 N6  H621 H622 H623
CONECT      O2     1 S1
CONECT      C4     4 N8   C5   C3   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C1   H61  H62
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C6   C2   N7   H1
CONECT      N7     3 C1   C7   HN7
CONECT      C7     3 N7   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      N1     2 C7   C10
CONECT      C10    3 N1   C11  N2
CONECT      C11    3 C10  C20  C12
CONECT      C20    4 C11  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C12    3 C11  N3   H12
CONECT      N2     3 C10  N3   C9
CONECT      N3     2 C12  N2
CONECT      C9     3 C8   N2   N5
CONECT      N5     3 C9   C13  HN5
CONECT      C13    3 N5   C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 S1   C17  C15
CONECT      O3     1 S1
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H12    1 C12
CONECT      HN5    1 N5
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    CT9             66
HETNAM     CT9 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO
HETNAM   2 CT9 [1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAM
HETNAM   3 CT9 IDE
FORMUL      CT9    C23 H33 N7 O2 S1

RESIDUE   CTA     98
CONECT      C1     3 C2   N22  O23
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   N5   C24  H4
CONECT      N5     3 C4   C6   H5
CONECT      C6     3 N5   C7   O32
CONECT      C7     4 C6   N8   C33  H7
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   C10  O40
CONECT      C10    3 C9   C11  O41
CONECT      C11    4 C10  N12  C42  H11
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 N12  C14  O49
CONECT      C14    4 C13  C15  N18  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C14  C17  C19
CONECT      C19    3 N18  C20  O50
CONECT      C20    4 C19  C21  N51  H20
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C1   C21  H22
CONECT      O23    1 C1
CONECT      C24    4 C4   C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  O31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    2 C28  H31
CONECT      O32    1 C6
CONECT      C33    4 C7   C34 H331 H332
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      O40    1 C9
CONECT      O41    1 C10
CONECT      C42    4 C11  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  N45 H441 H442
CONECT      N45    3 C44  C46  H45
CONECT      C46    3 N45  N47  N48
CONECT      N47    3 C46 H471 H472
CONECT      N48    2 C46  H48
CONECT      O49    1 C13
CONECT      O50    1 C19
CONECT      N51    3 C20  C52  H51
CONECT      C52    3 N51  O53  H52
CONECT      O53    1 C52
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 N5
CONECT      H7     1 C7
CONECT      H8     1 N8
CONECT      H11    1 C11
CONECT      H12    1 N12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 N22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 O31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H45    1 N45
CONECT     H471    1 N47
CONECT     H472    1 N47
CONECT      H48    1 N48
CONECT      H51    1 N51
CONECT      H52    1 C52
END   
HET    CTA             98
HETNAM     CTA CYCLOTHEONAMIDE A
FORMUL      CTA    C36 H45 N9 O8

RESIDUE   CTB     23
CONECT      B      3 O1   O2   C3
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      C3     4 B    N4   H31  H32
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     3 C7   C9   S1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  S1   H11
CONECT      S1     2 C8   C11
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 N4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    CTB             23
HETNAM     CTB N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID
FORMUL      CTB    C7 H10 B1 N1 O3 S1

RESIDUE   CTC     56
CONECT      C1     3 O1   C2   C4B
CONECT      O1     1 C1
CONECT      C2     3 C1   C2'  C3
CONECT      C2'    3 C2   O2'  N2'
CONECT      O2'    1 C2'
CONECT      N2'    3 C2' HN21 HN22
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C4A  H4
CONECT      N4     3 C4   C4'  C4D
CONECT      C4'    4 N4  H4'1 H4'2 H4'3
CONECT      C4D    4 N4  H4A1 H4A2 H4A3
CONECT      C4A    4 C4   C5   C4B  H4A
CONECT      C5     4 C4A  C5A  H51  H52
CONECT      C5A    4 C5   C6   C5B  H5A
CONECT      C6     4 C5A  O6   C6'  C6A
CONECT      O6     2 C6   HO6
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C6A    3 C6   C7   C6B
CONECT      C7     3 C6A  CL7  C8
CONECT      CL7    1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C6B
CONECT      O10    2 C10  HO1
CONECT      C6B    3 C6A  C10  C11
CONECT      C11    3 C6B  O11  C5B
CONECT      O11    1 C11
CONECT      C5B    3 C5A  C11  C12
CONECT      C12    3 C5B  O12  C4B
CONECT      O12    2 C12  HO2
CONECT      C4B    4 C1   C4A  C12  O4B
CONECT      O4B    2 C4B  HO4
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
CONECT     H4A1    1 C4D
CONECT     H4A2    1 C4D
CONECT     H4A3    1 C4D
CONECT      H4A    1 C4A
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H5A    1 C5A
CONECT      HO6    1 O6
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO1    1 O10
CONECT      HO2    1 O12
CONECT      HO4    1 O4B
END   
HET    CTC             56
HETNAM     CTC 7-CHLOROTETRACYCLINE
FORMUL      CTC    C22 H23 Cl1 N2 O8

RESIDUE   CTD     31
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    CTD             31
HETNAM     CTD 3-DEAZACYTIDINE
FORMUL      CTD    C10 H14 N2 O5

RESIDUE   CTE     27
CONECT      O      2 C    HO
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CE2  CH2 CLAD
CONECT     CLAD    1 CZ2
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
END   
HET    CTE             27
HETNAM     CTE 7-CHLOROTRYPTOPHAN
FORMUL      CTE    C11 H11 Cl1 N2 O2

RESIDUE   CTG     40
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     4 N1   O6   C5   H6
CONECT      O6     2 C6   HO6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C6   C4   C5M  O5
CONECT      C5M    4 C5   H71  H72  H73
CONECT      O5     2 C5   HO5
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      HO5    1 O5
CONECT      H3     1 N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP3    1 OP3
CONECT      H6     1 C6
CONECT      HO6    1 O6
xxCONECT     HOP2    1 OP2
END   
HET    CTG             40
HETNAM     CTG (5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSP
HETNAM   2 CTG HATE
FORMUL      CTG    C10 H17 N2 O10 P1

RESIDUE   CTH     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB   CL2 HG22 HG23
CONECT      CL2    1 CG2
CONECT      OG1    2 CB   HG1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG1    1 OG1
END   
HET    CTH             17
HETNAM     CTH 4-CHLOROTHREONINE
FORMUL      CTH    C4 H8 Cl1 N1 O3

RESIDUE   CTL     25
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   N12  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C9   H10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      O11    2 C1   H11
CONECT      N12    3 C2  H121 H122
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 O11
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    CTL             25
HETSYN     CTL CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHA
HETSYN   2 CTL LENE, CIS-(1R,2S)-2-AMINO-1-TETRALOL
HETNAM     CTL CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL
FORMUL      CTL    C10 H13 N1 O1

RESIDUE   CTN     30
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
END   
HET    CTN             30
HETSYN     CTN CYTIDINE
HETNAM     CTN 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE
FORMUL      CTN    C9 H13 N3 O5

RESIDUE   CTO     84
CONECT      C11    4 C21  O51  O42  H11
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21  C71  HNL
CONECT      C71    3 N21  O71  C81
CONECT      O71    1 C71
CONECT      C81    4 C71 H811 H812 H813
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31  HOV
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  HO4
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61  HO6
CONECT      C12    4 C22  O52  O43  H12
CONECT      C22    4 C12  N22  C32  H22
CONECT      N22    3 C22  C72  HNM
CONECT      C72    3 N22  O72  C82
CONECT      O72    1 C72
CONECT      C82    4 C72 H821 H822 H823
CONECT      C32    4 C22  O32  C42  H32
CONECT      O32    2 C32  HOW
CONECT      C42    4 C32  O42  C52  H42
CONECT      O42    2 C11  C42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C12  C52
CONECT      C62    4 C52  O62 H621 H622
CONECT      O62    2 C62  HO2
CONECT      C13    4 O13  C23  O53  H13
CONECT      O13    2 C13  HOD
CONECT      C23    4 C13  N23  C33  H23
CONECT      N23    3 C23  C73  HNN
CONECT      C73    3 N23  O73  C83
CONECT      O73    1 C73
CONECT      C83    4 C73 H831 H832 H833
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33  HOX
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C12  C43
CONECT      C53    4 C43  O53  C63  H53
CONECT      O53    2 C13  C53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O63    2 C63  HO3
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT      HNL    1 N21
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT      H31    1 C31
CONECT      HOV    1 O31
CONECT      H41    1 C41
CONECT      HO4    1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      HO6    1 O61
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT      HNM    1 N22
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H823    1 C82
CONECT      H32    1 C32
CONECT      HOW    1 O32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT      HO2    1 O62
CONECT      H13    1 C13
CONECT      HOD    1 O13
CONECT      H23    1 C23
CONECT      HNN    1 N23
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT     H833    1 C83
CONECT      H33    1 C33
CONECT      HOX    1 O33
CONECT      H43    1 C43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      HO3    1 O63
END   
HET    CTO             84
HETSYN     CTO CHITOTRIOSE
HETNAM     CTO TRIACETYLCHITOTRIOSE
FORMUL      CTO    C24 H41 N3 O16

RESIDUE   CTP     45
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    CTP             45
HETNAM     CTP CYTIDINE-5'-TRIPHOSPHATE
FORMUL      CTP    C9 H16 N3 O14 P3

RESIDUE   CTR     66
CONECT      C1A    4 C2A  O5A  O4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 C2B  O5B  O4C  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C1A  C4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1C    4 C2C  O1C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O1C    2 C1C HO1C
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O4C    2 C1B  C4C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HO6C
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO4A    1 O4A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HO1C    1 O1C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
END   
HET    CTR             66
HETNAM     CTR CELLOTRIOSE
FORMUL      CTR    C18 H32 O16

RESIDUE   CTS     28
CONECT      C1     4 C2   N    H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N    H5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      N      3 C1   C5   C8
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 N    C7   H81  H82
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    CTS             28
HETSYN     CTS (1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE
HETNAM     CTS CASTANOSPERMINE
FORMUL      CTS    C8 H15 N1 O4

RESIDUE   CTT     88
CONECT      C1A    4 C2A  O1X  O1Y  O5A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1X    2 C1A  H1X
CONECT      O1Y    2 C1A  H1Y
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HOB6
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C4C  C1D
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      C1D    4 O4C  C2D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O2D    2 C2D HOD2
CONECT      O3D    2 C3D HOD3
CONECT      O4D    2 C4D HOD4
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HOD6
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H1X    1 O1X
CONECT      H1Y    1 O1Y
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     HOB6    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC6    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HOD2    1 O2D
CONECT     HOD3    1 O3D
CONECT     HOD4    1 O4D
CONECT     HOD6    1 O6D
END   
HET    CTT             88
HETNAM     CTT CELLOTETRAOSE
FORMUL      CTT    C24 H42 O22

RESIDUE   CTX     57
CONECT      CA     4 CB   HA1  HA2  HA3
CONECT      CB     4 CA   C20  HB1  HB2
CONECT      OL     2 CA1  C1
CONECT      CA1    4 OL   CB1 HA11 HA12
CONECT      CB1    4 CA1  NI  HB11 HB12
CONECT      C1     3 OL   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C1   C5   H6
CONECT      C4     3 C3   C5   C7
CONECT      C7     3 C4   C8   C20
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C15  C19  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 CB   C7   C18
CONECT      NI     3 CB1  C21  C22
CONECT      C21    4 NI  H211 H212 H213
CONECT      C22    4 NI  H221 H222 H223
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    CTX             57
HETSYN     CTX TRANS FORM OF TAMOXIFEN
HETNAM     CTX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHY
HETNAM   2 CTX LETHANAMINE
FORMUL      CTX    C26 H29 N1 O1

RESIDUE   CTY    121
CONECT      C10    4 C11  C9   C34  H10
CONECT      C11    4 C10  C12  O12  H11
CONECT      C12    4 C11  C13  C35  O13
CONECT      C13    4 C12  O2   C36  H13
CONECT      O2     2 C13  C1
CONECT      C2     4 C3   C1   C30  H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C31  H4
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   C7   C32  O10
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C33  H8
CONECT      C9     3 C10  C8   O11
CONECT      O11    1 C9
CONECT      C1     3 O2   C2   O1
CONECT      O1     1 C1
CONECT      O3     2 C3   C14
CONECT      O7     2 C5   C22
CONECT      C34    4 C10 H341 H342 H343
CONECT      C33    4 C8  H331 H332 H333
CONECT      C35    4 C12 H351 H352 H353
CONECT      O12    2 C11 HO12
CONECT      O13    2 C12 HO13
CONECT      C36    4 C13  C37 H361 H362
CONECT      C30    4 C2  H301 H302 H303
CONECT      C32    4 C6  H321 H322 H323
CONECT      O10    2 C6   C38
CONECT      C22    4 O7   C23  O9   H22
CONECT      C23    4 C22  C24  O8   H23
CONECT      C24    4 C23  C25  N1   H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C22  C26
CONECT      N1     3 C24  C28  C29
CONECT      C27    4 C26 H271 H272 H273
CONECT      O8     2 C23  HO8
CONECT      C28    4 N1  H281 H282 H283
CONECT      C14    4 O3   C15  O4   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O5   C19
CONECT      C17    4 C16  C18  O6   H17
CONECT      C18    4 C17  O4   C21  H18
CONECT      O4     2 C14  C18
CONECT      O5     2 C16  C20
CONECT      O6     2 C17  HO6
CONECT      C20    4 O5  H201 H202 H203
CONECT      C29    4 N1  H291 H292 H293
CONECT      C21    4 C18 H211 H212 H213
CONECT      C37    4 C36 H371 H372 H373
CONECT      C31    4 C4  H311 H312 H313
CONECT      C19    4 C16 H191 H192 H193
CONECT      C38    4 O10 H381 H382 H383
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO8    1 O8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO6    1 O6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    CTY            121
HETNAM     CTY CLARITHROMYCIN
FORMUL      CTY    C38 H69 N1 O13

RESIDUE   CTZ     54
CONECT      N1     2 C2   C9
CONECT      C2     4 N1   C3   C10  O33
CONECT      C3     3 C2   N4   O18
CONECT      N4     3 C3   C5   C9
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   N7   C19
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C26
CONECT      C9     3 N1   N4   C8
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C14  H17
CONECT      O18    1 C3
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  H25
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      O33    2 C2   H33
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 O33
END   
HET    CTZ             54
HETSYN     CTZ 8-BENZYL-2-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PH
HETSYN   2 CTZ ENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
HETNAM     CTZ C2-HYDROXY-COELENTERAZINE
FORMUL      CTZ    C26 H21 N3 O4

RESIDUE    CU      1
END   
HET    CU               1
HETNAM     CU  COPPER (II) ION
FORMUL      CU     Cu1 2+

RESIDUE   CU1      1
END   
HET    CU1              1
HETNAM     CU1 COPPER (I) ION
FORMUL      CU1    Cu1 1+

RESIDUE   CUA      2
CONECT      CU1    1 CU2
CONECT      CU2    1 CU1
END   
HET    CUA              2
HETNAM     CUA DINUCLEAR COPPER ION
FORMUL      CUA    Cu2

RESIDUE   CUB     20
CONECT      C3Z    4 C2Z  C4Z  H31  H32
CONECT      C2Z    4 C3Z  C1Z  H21  H22
CONECT      C1Z    4 C2Z  NZ   H11  H12
CONECT      NZ     3 C1Z  CU   CZ
CONECT      CU     1 NZ
CONECT      MO     4 S    CZ   OM2  OM1
CONECT      S      2 MO   CZ
CONECT      CZ     4 NZ   MO   S    OM2
CONECT      OM2    2 MO   CZ
CONECT      C4Z    4 C3Z  H41  H42  H43
CONECT      OM1    1 MO
CONECT      H31    1 C3Z
CONECT      H32    1 C3Z
CONECT      H21    1 C2Z
CONECT      H22    1 C2Z
CONECT      H11    1 C1Z
CONECT      H12    1 C1Z
CONECT      H41    1 C4Z
CONECT      H42    1 C4Z
CONECT      H43    1 C4Z
END   
HET    CUB             20
HETNAM     CUB CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER
FORMUL      CUB    C5 H9 Cu1 Mo1 N1 O2 S1 5+

RESIDUE   CUC     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    H7
CONECT      O      1 C
CONECT      C1     4 CA   C2   C6   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      H7     1 C
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    CUC             25
HETNAM     CUC CYCLOHEXYLGLYCYL
FORMUL      CUC    C8 H15 N1 O1

RESIDUE   CUL      3
CONECT      CU     2 CL1  CL2
CONECT      CL1    1 CU
CONECT      CL2    1 CU
END   
HET    CUL              3
HETNAM     CUL COPPER (II) CHLORIDE
FORMUL      CUL    Cl2 Cu1

RESIDUE   CUM      6
CONECT      CU     1 S
CONECT      S      2 CU   MO
CONECT      MO     3 S    OM2  OM1
CONECT      OM2    2 MO   HO2
CONECT      OM1    1 MO
CONECT      HO2    1 OM2
END   
HET    CUM              6
HETNAM     CUM CU(I)-S-MO(VI)(=O)OH CLUSTER
FORMUL      CUM    Cu1 H1 Mo1 O2 S1 7+

RESIDUE   CUN      6
CONECT      CU     1 S
CONECT      S      2 CU   MO
CONECT      MO     3 S    OM2  OM1
CONECT      OM2    2 MO   HO2
CONECT      OM1    1 MO
CONECT      HO2    1 OM2
END   
HET    CUN              6
HETNAM     CUN CU(I)-S-MO(IV)(=O)OH CLUSTER
FORMUL      CUN    Cu1 H1 Mo1 O2 S1 5+

RESIDUE   CUO      4
CONECT      CU1    2 O1   O2
CONECT      CU2    2 O1   O2
CONECT      O1     2 CU1  CU2
CONECT      O2     2 CU1  CU2
END   
HET    CUO              4
HETSYN     CUO CU-O2-CU LINKAGE
HETNAM     CUO CU2-O2 CLUSTER
FORMUL      CUO    Cu2 O2

RESIDUE   CUP     34
CONECT      O3     1 C8
CONECT      C8     3 O3   O2   C9
CONECT      O2     2 C8   CU1
CONECT      C9     4 C8   C10  N1   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      N1     3 C9   CU1  C1
CONECT      CU1    3 O2   N1   O1
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   O1   C6
CONECT      O1     2 CU1  C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    CUP             34
HETNAM     CUP (N-SALICYLIDEN-L-PHENYLALANATO)-COPPER(II)
FORMUL      CUP    C16 H13 Cu1 N1 O3

RESIDUE   CUS     33
CONECT      O2     2 C8   CU1
CONECT      C8     3 O2   O3   C9
CONECT      O3     1 C8
CONECT      C9     4 C8   C10  N1   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C16  C12  H11
CONECT      C16    4 C11 H161 H162 H163
CONECT      C12    4 C11 H121 H122 H123
CONECT      N1     3 C9   CU1  C1
CONECT      CU1    3 O2   N1   O1
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   O1   C6
CONECT      O1     2 CU1  C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H6     1 C6
END   
HET    CUS             33
HETNAM     CUS (N-SALICYLIDEN-L-LEUCINATO)-COPPER(II)
FORMUL      CUS    C13 H15 Cu1 N1 O3

RESIDUE   CUZ      5
CONECT      CU1    3 CU3  CU4  S1
CONECT      CU2    3 CU3  CU4  S1
CONECT      CU3    4 CU1  CU2  CU4  S1
CONECT      CU4    4 CU1  CU2  CU3  S1
CONECT      S1     4 CU1  CU2  CU3  CU4
END   
HET    CUZ              5
HETNAM     CUZ (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION
FORMUL      CUZ    Cu4 S1

RESIDUE   CVB     23
CONECT      B      3 OB1  OB2  CP1
CONECT      OB1    2 B   HO11
CONECT      OB2    2 B   HO21
CONECT      CP1    3 B    CP2  CP6
CONECT      CP2    3 CP1  CP3 HC21
CONECT      CP3    3 CP2  CP4 HC31
CONECT      CP4    3 CP3  CX1  CP5
CONECT      CX1    3 CP4  CX2 HX11
CONECT      CX2    3 CX1  CX3 HX21
CONECT      CX3    3 CX2  OX1  OX2
CONECT      OX1    2 CX3  H11
CONECT      OX2    1 CX3
CONECT      CP5    3 CP4  CP6 HC51
CONECT      CP6    3 CP1  CP5 HC61
CONECT     HO11    1 OB1
CONECT     HO21    1 OB2
CONECT     HC21    1 CP2
CONECT     HC31    1 CP3
CONECT     HX11    1 CX1
CONECT     HX21    1 CX2
xxCONECT      H11    1 OX1
CONECT     HC51    1 CP5
CONECT     HC61    1 CP6
END   
HET    CVB             23
HETNAM     CVB 4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID
FORMUL      CVB    C9 H9 B1 O4

RESIDUE   CVI     58
CONECT      C1     3 C2   C8   C14
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C2   C6   H71
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12 H131
CONECT      C14    3 C1   C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18  N3
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C20    4 N1  H201 H202 H203
CONECT      C21    4 N1  H211 H212 H213
CONECT      C22    4 N2  H221 H222 H223
CONECT      C23    4 N2  H231 H232 H233
CONECT      C24    4 N3  H241 H242 H243
CONECT      C25    4 N3  H251 H252 H253
CONECT      N1     3 C5   C20  C21
CONECT      N2     3 C11  C22  C23
CONECT      N3     3 C17  C24  C25
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    CVI             58
HETNAM     CVI CRYSTAL VIOLET
FORMUL      CVI    C25 H30 N3 1+

RESIDUE   CWR     20
CONECT      C1     4 N2   N3   H11  H12
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     4 CA3  O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
END   
HET    CWR             20
HETSYN     CWR (ALA-SER-GLY) CHROMOPHORE
HETNAM     CWR 3-(2-HYDROXYETHYL)-5-METHYL-2,3-DIHYDRO-4H-IMIDAZOL-4-O
HETNAM   2 CWR NE
FORMUL      CWR    C6 H10 N2 O2

RESIDUE   CX6     31
CONECT      O1     2 C1   C7
CONECT      O2     1 C5
CONECT      N1     3 C1   C4   C5
CONECT      C1     4 O1   N1   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N1   C3   H41  H42
CONECT      C5     3 O2   N1   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 O1   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  O4
CONECT      C11    3 C6   C10  H11
CONECT      O3     2 C9   C13
CONECT      O4     2 C10  C12
CONECT      C12    4 O4   C13 H121 H122
CONECT      C13    4 O3   C12 H131 H132
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    CX6             31
HETNAM     CX6 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2
HETNAM   2 CX6 ,1-B][1,3]BENZOXAZIN-11-ONE
FORMUL      CX6    C13 H13 N1 O4

RESIDUE   CXA     28
CONECT      C1     3 C2   C6   C12
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    4 C12  C14  N17 HC13
CONECT      C14    3 C13  O15  O16
CONECT      O15    2 C14 HO15
CONECT      O16    1 C14
CONECT      N17    3 C13  S18 HN17
CONECT      S18    4 N17  N19  O20  O21
CONECT      N19    3 S18 H191 H192
CONECT      O20    1 S18
CONECT      O21    1 S18
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HC13    1 C13
xxCONECT     HO15    1 O15
CONECT     HN17    1 N17
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    CXA             28
HETNAM     CXA PHENYLALANINE-N-SULFONAMIDE
FORMUL      CXA    C9 H12 N2 O4 S1

RESIDUE   CXB     28
CONECT      C18    4 O17 H181 H182 H183
CONECT      O17    2 C18  N16
CONECT      N16    2 O17  C13
CONECT      C13    3 N16  C11  C14
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      N10    3 C11  C7   H10
CONECT      C7     4 N10  B    H71  H72
CONECT      B      3 C7   OB1  OB2
CONECT      OB1    2 B    HB1
CONECT      OB2    2 B    HB2
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17  H11  H12
CONECT      N19    2 C14  C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H10    1 N10
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HB1    1 OB1
CONECT      HB2    1 OB2
CONECT      H15    1 C15
CONECT      H11    1 N18
CONECT      H12    1 N18
END   
HET    CXB             28
HETNAM     CXB [(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]ME
HETNAM   2 CXB THYLBORONIC ACID
FORMUL      CXB    C7 H11 B1 N4 O4 S1

RESIDUE   CXE     68
CONECT      C1     4 C2  H011 H012 H013
CONECT      C2     4 C1   C3  H021 H022
CONECT      C3     4 C2   C4  H031 H032
CONECT      C4     4 C3   C5  H041 H042
CONECT      C5     4 C4   C6  H051 H052
CONECT      C6     4 C5   C7  H061 H062
CONECT      C7     4 C6   C8  H071 H072
CONECT      C8     4 C7   C9  H081 H082
CONECT      C9     4 C8   C10 H091 H092
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18  O20 H191 H192
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    4 C21  O23 H221 H222
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  H26
CONECT     H011    1 C1
CONECT     H012    1 C1
CONECT     H013    1 C1
CONECT     H021    1 C2
CONECT     H022    1 C2
CONECT     H031    1 C3
CONECT     H032    1 C3
CONECT     H041    1 C4
CONECT     H042    1 C4
CONECT     H051    1 C5
CONECT     H052    1 C5
CONECT     H061    1 C6
CONECT     H062    1 C6
CONECT     H071    1 C7
CONECT     H072    1 C7
CONECT     H081    1 C8
CONECT     H082    1 C8
CONECT     H091    1 C9
CONECT     H092    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 O26
END   
HET    CXE             68
HETNAM     CXE PENTAETHYLENE GLYCOL MONODECYL ETHER
FORMUL      CXE    C20 H42 O6

RESIDUE   CXF     22
CONECT      C1     4 C2   C6   N8   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      N8     3 C1   C7   HN8
CONECT      C7     3 N8   O9   H7
CONECT      O9     1 C7
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN8    1 N8
CONECT      H7     1 C7
END   
HET    CXF             22
HETNAM     CXF CYCLOHEXYLFORMAMIDE
FORMUL      CXF    C7 H13 N1 O1

RESIDUE   CXL     19
CONECT      C1     4 C2   C6   O    H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      O      2 C1   HO
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO     1 O
END   
HET    CXL             19
HETNAM     CXL CYCLOHEXANOL
FORMUL      CXL    C6 H12 O1

RESIDUE   CXM     23
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     3 N    ON1  ON2
CONECT      ON1    1 CN
CONECT      ON2    2 CN   HO2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO2    1 ON2
CONECT      HXT    1 OXT
END   
HET    CXM             23
HETNAM     CXM N-CARBOXYMETHIONINE
FORMUL      CXM    C6 H11 N1 O4 S1

RESIDUE   CXN     47
CONECT      C1     3 O1   C2   N7
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   N7   S4   H3
CONECT      N7     3 C1   C3   C6
CONECT      C6     4 N7   C8   C5   H6
CONECT      C8     3 C6   O81  O82
CONECT      O81    2 C8   H81
CONECT      O82    1 C8
CONECT      C5     4 C6   C51  C52  S4
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      S4     2 C3   C5
CONECT      N2     3 C2   C21  HN2
CONECT      C21    3 N2   O21  C22
CONECT      O21    1 C21
CONECT      C22    3 C21  C23  C26
CONECT      N25    2 O24  C26
CONECT      O24    2 N25  C23
CONECT      C23    3 C22  O24  C27
CONECT      C26    3 C22  N25  C28
CONECT      C27    4 C23 H271 H272 H273
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  CL   C30
CONECT      CL     1 C29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 O81
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      HN2    1 N2
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    CXN             47
HETSYN     CXN [3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN
HETNAM     CXN CLOXACILLIN
FORMUL      CXN    C19 H18 Cl1 N3 O5 S1

RESIDUE   CXP     27
CONECT      C1     4 C2   C6   C7   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O1   O2
CONECT      O1     2 C9   HO1
CONECT      O2     1 C9
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO1    1 O1
END   
HET    CXP             27
HETNAM     CXP CYCLOHEXANE PROPIONIC ACID
FORMUL      CXP    C9 H16 O2

RESIDUE   CXR     56
CONECT      O2B    1 PB
CONECT      PB     4 O2B  O3A  O1B  O5D
CONECT      O3A    2 PB   PA
CONECT      O1B    2 PB   H1B
CONECT      O5D    2 PB   C5D
CONECT      C5D    4 O5D  C4D  H11  H12
CONECT      C4D    4 C5D  C3D  O4D  H4'
CONECT      C3D    4 C4D  O3D  C2D  H3'
CONECT      O3D    2 C3D  H2
CONECT      C2D    4 C3D  O2D  C1D  H1
CONECT      O2D    2 C2D  H2'
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 C2D  O4D  N1   H1'
CONECT      N1     3 C1D  C6   C2
CONECT      C6     3 N1   N6   C5
CONECT      N6     2 C6   HN6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H4
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H9
CONECT      O2'    2 C2'  H10
CONECT      C3'    4 C2'  O3'  C4'  H6
CONECT      O3'    2 C3'  H7
CONECT      C4'    4 O4'  C3'  C5'  H5
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O3A  O5'  O2A  O1A
CONECT      O2A    1 PA
CONECT      O1A    2 PA   H1A
xxCONECT      H1B    1 O1B
CONECT      H11    1 C5D
CONECT      H12    1 C5D
CONECT      H4'    1 C4D
CONECT      H3'    1 C3D
CONECT      H2     1 O3D
CONECT      H1     1 C2D
CONECT      H2'    1 O2D
CONECT      H1'    1 C1D
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H3     1 C2
CONECT      H4     1 C1'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H5     1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1A    1 O1A
END   
HET    CXR             56
HETSYN     CXR CYCLIC ADP-RIBOSE
HETNAM     CXR CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE
FORMUL      CXR    C15 H21 N5 O13 P2

RESIDUE   CXS     33
CONECT      S      4 O1   O2   O3   C1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      C1     4 S    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N    H31  H32
CONECT      N      3 C3   C4   HN
CONECT      C4     4 N    C5   C9   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C4   C8   H91  H92
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    CXS             33
HETNAM     CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID
FORMUL      CXS    C9 H19 N1 O3 S1

RESIDUE   CXT     97
CONECT      C1     4 C2   O1   O2   H1
CONECT      C2     4 C1   C3   O3   H2
CONECT      C3     4 C2   C4   O4   H3
CONECT      C4     4 C3   C5   O5   H4
CONECT      C5     4 C4   C6   O1   H5
CONECT      C6     4 C5   O12  H61  H62
CONECT      C7     3 C8   O3   O13
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      O1     2 C1   C5
CONECT      O2     2 C1   C22
CONECT      O3     2 C2   C7
CONECT      O13    1 C7
CONECT      O4     2 C3   S1
CONECT      S1     4 O4   O6   O7   O8
CONECT      O6     2 S1   H6
CONECT      O7     1 S1
CONECT      O8     1 S1
CONECT      O5     2 C4   S2
CONECT      S2     4 O5   O9   O10  O11
CONECT      O9     1 S2
CONECT      O10    2 S2   H10
CONECT      O11    1 S2
CONECT      O12    2 C6  H121
CONECT      C21    4 C22  C30 H211 H212
CONECT      C22    4 O2   C21  C23  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  C37  C38
CONECT      C25    4 C24  C26  C30  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C34  C35
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C21  C25  C29  C39
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34  C36  H33
CONECT      C34    4 C28  C33 H341 H342
CONECT      C35    4 C28  C36  O21  H35
CONECT      C36    3 C33  C35  C40
CONECT      C37    3 C24  O22  O23
CONECT      O22    2 C37  HB
CONECT      O23    1 C37
CONECT      C38    3 C24  O24  O25
CONECT      O24    2 C38  H24
CONECT      O25    1 C38
CONECT      C39    4 C30 H391 H392 H393
CONECT      C40    3 C36 H401 H402
CONECT      O21    2 C35  H21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 O6
CONECT      H10    1 O10
CONECT     H121    1 O12
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT      HB     1 O22
xxCONECT      H24    1 O24
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H21    1 O21
END   
HET    CXT             97
HETNAM     CXT CARBOXYATRACTYLOSIDE
FORMUL      CXT    C31 H46 O18 S2

RESIDUE   CXY     57
CONECT      O1B    1 PB
CONECT      PB     4 O1B  O2B  O1'  O3A
CONECT      O2B    2 PB   H2B
CONECT      O1'    2 PB   C1'
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5D
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D  H4
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D  H7
CONECT      C1D    4 O4D  C2D  N1   H1D
CONECT      N1     3 C1D  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      N4     3 C4  HN41 HN42
CONECT      O2     1 C2
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5'  H5D  H5B
CONECT      O2'    2 C2'  H3
CONECT      O3'    2 C3'  H2
CONECT      O4'    2 C4'  H1
CONECT      O5'    2 C1'  C5'
xxCONECT      H2B    1 O2B
xxCONECT      H1A    1 O1A
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H4     1 O3D
CONECT      H2D    1 C2D
CONECT      H7     1 O2D
CONECT      H1D    1 C1D
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5D    1 C5'
CONECT      H5B    1 C5'
CONECT      H3     1 O2'
CONECT      H2     1 O3'
CONECT      H1     1 O4'
END   
HET    CXY             57
HETNAM     CXY CYTIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE
FORMUL      CXY    C14 H23 N3 O15 P2

RESIDUE   CY0     50
CONECT      CAI    3 CAF  CAX  HAI
CONECT      CAF    3 CAI  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAJ  HAG
CONECT      CAJ    3 CAG  CAX  HAJ
CONECT      CAX    3 CAI  CAJ  NAT
CONECT      NAT    3 CAX  C6   HAT
CONECT      C6     3 NAT  C5   N1
CONECT      C5     3 C6   CAM  C4
CONECT      CAM    3 C5   CAY  HAM
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   CAL
CONECT      CAL    3 C4   CAK  HAL
CONECT      CAK    3 CAL  CAY  HAK
CONECT      CAY    3 CAM  CAK  NAS
CONECT      NAS    3 CAY  CAW  HAS
CONECT      CAW    3 NAS  OAC  CAO
CONECT      OAC    1 CAW
CONECT      CAO    4 CAW  CAN HAO1 HAO2
CONECT      CAN    4 CAO  SAU HAN1 HAN2
CONECT      SAU    2 CAN  CB
CONECT      CB     4 SAU  CA  HBC1 HBC2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      OXT    2 C    HOT
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAT    1 NAT
CONECT      HAM    1 CAM
CONECT      H2     1 C2
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAS    1 NAS
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HOT    1 OXT
END   
HET    CY0             50
HETNAM     CY0 S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-C
HETNAM   2 CY0 YSTEINE
FORMUL      CY0    C20 H21 N5 O3 S1

RESIDUE   CY1     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   OAC  CM
CONECT      OAC    1 CZ
CONECT      CM     4 CZ   HM1  HM2  HM3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HXT    1 OXT
END   
HET    CY1             24
HETNAM     CY1 ACETAMIDOMETHYLCYSTEINE
FORMUL      CY1    C6 H12 N2 O3 S1

RESIDUE   CY3     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      N1     3 C   HN11 HN12
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    CY3             15
HETNAM     CY3 2-AMINO-3-MERCAPTO-PROPIONAMIDE
FORMUL      CY3    C3 H8 N2 O1 S1

RESIDUE   CY4     25
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CA1
CONECT      CA1    3 SG   CA2  OA1
CONECT      CA2    4 CA1  CA3 HA22 HA23
CONECT      OA1    1 CA1
CONECT      CA3    4 CA2  CA4 HA32 HA33
CONECT      CA4    4 CA3 HA41 HA42 HA43
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HA22    1 CA2
CONECT     HA23    1 CA2
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA43    1 CA4
CONECT      HXT    1 OXT
END   
HET    CY4             25
HETNAM     CY4 S-BUTYRYL-CYSTEIN
FORMUL      CY4    C7 H13 N1 O3 S1

RESIDUE   CY6     82
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     3 C5   O7   C10
CONECT      O7     2 C6   N8
CONECT      N8     2 O7   C9
CONECT      C9     3 N8   C10  C11
CONECT      C10    3 C6   C9   H10
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C15  C18  H14
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    3 C14  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22  C29  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      C29    3 C21  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33  C40  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  C38
CONECT      C38    4 O37  C39 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C32  C41 H401 H402
CONECT      C41    4 C40  C42  C45  H41
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  C45  H44
CONECT      C45    3 C41  N44  O46
CONECT      O46    1 C45
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H10    1 C10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 N44
END   
HET    CY6             82
HETNAM     CY6 N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROL
HETNAM   2 CY6 IDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC
HETNAM   3 CY6 -8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE
FORMUL      CY6    C29 H42 N4 O7

RESIDUE   CYA      2
END   
HET    CYA              2
HETNAM     CYA TWO OXYGEN ATOMS BOUND TO SG OF CYS
FORMUL      CYA    O2

RESIDUE   CYB     82
CONECT      CHA    3 C1A  C4D  HHA
CONECT      NA     2 C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 NA   C3A  CHB
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      CHB    4 C4A  C1B HHB1 HHB2
CONECT      NB     3 C1B  C4B  HB
CONECT      C1B    4 CHB  NB   C2B  H1B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  OB
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      OB     1 C4B
CONECT      NC     3 C1C  C4C  HC
CONECT      C1C    3 NC   C2C  OC
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    4 NC   C3C  CHD  H4C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      OC     1 C1C
CONECT      CHD    4 C4C  C1D HHD1 HHD2
CONECT      ND     3 C1D  C4D  HD
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HHB1    1 CHB
CONECT     HHB2    1 CHB
CONECT      HB     1 NB
CONECT      H1B    1 C1B
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HC     1 NC
CONECT      H2C    1 C2C
CONECT      H4C    1 C4C
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HHD1    1 CHD
CONECT     HHD2    1 CHD
CONECT      HD     1 ND
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    CYB             82
HETNAM     CYB PHYCOUROBILIN
FORMUL      CYB    C32 H40 N4 O6

RESIDUE   CYC     83
CONECT      CHA    3 C1A  C4D  HHA
CONECT      NA     2 C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 NA   C3A  CHB
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      CHB    3 C4A  C1B  HHB
CONECT      NB     3 C1B  C4B  HB
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  OB
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      OB     1 C4B
CONECT      NC     3 C1C  C4C  HC
CONECT      C1C    3 NC   C2C  OC
CONECT      C2C    4 C1C  C3C  CMC  H2C
CONECT      C3C    4 C2C  C4C  CAC  H3C
CONECT      C4C    3 NC   C3C  CHD
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      OC     1 C1C
CONECT      CHD    3 C4C  C1D  HHD
CONECT      ND     3 C1D  C4D  HD
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT      HHB    1 CHB
CONECT      HB     1 NB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HC     1 NC
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      HHD    1 CHD
CONECT      HD     1 ND
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    CYC             83
HETNAM     CYC PHYCOCYANOBILIN
FORMUL      CYC    C33 H40 N4 O6

RESIDUE   CYD     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     4 SG   C2   H11  H12
CONECT      N1     3 C5  HN11 HN12
CONECT      C5     4 N1   C4   C6   H5
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 C1   C3   O1
CONECT      O1     1 C2
CONECT      C6     3 C5   OT3  OT4
CONECT      OT3    2 C6   HT3
CONECT      OT4    1 C6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HT3    1 OT3
END   
HET    CYD             33
HETNAM     CYD 2-AMINO-6-(CYSTEIN-S-YL)-5-OXO-HEXANOIC ACID
FORMUL      CYD    C9 H16 N2 O5 S1

RESIDUE   CYE    124
CONECT      N16    3 C2   H55  H56
CONECT      C2     4 N16  C3   H2   H3
CONECT      C3     4 C2   C39  H4   H5
CONECT      C39    4 C3   N14  H43  H44
CONECT      N14    3 C39  C38  C40
CONECT      C38    3 N14  C36  H42
CONECT      C36    3 C38  N13  C37
CONECT      N13    3 C36  C35  H40
CONECT      C35    3 N13  O7   C34
CONECT      O7     1 C35
CONECT      C34    3 C35  C31  N12
CONECT      C31    3 C34  C30  H35
CONECT      C30    3 C31  N11  C32
CONECT      N11    3 C30  C29  H34
CONECT      C29    3 N11  O6   C28
CONECT      O6     1 C29
CONECT      C28    3 C29  C25  N10
CONECT      C25    3 C28  C24  H29
CONECT      C24    3 C25  N9   C26
CONECT      N9     3 C24  C23  H28
CONECT      C23    3 N9   O5   C41
CONECT      O5     1 C23
CONECT      C41    4 C23  C21  H45  H46
CONECT      C21    4 C41  C20  H26  H27
CONECT      C20    4 C21  N8   H24  H25
CONECT      N8     3 C20  C22  H23
CONECT      C22    3 N8   O4   C19
CONECT      O4     1 C22
CONECT      C19    3 C22  C16  N7
CONECT      C16    3 C19  C15  H17
CONECT      C15    3 C16  N6   C17
CONECT      N6     3 C15  C14  H16
CONECT      C14    3 N6   O3   C13
CONECT      O3     1 C14
CONECT      C13    3 C14  C10  N5
CONECT      C10    3 C13  C9   H11
CONECT      C9     3 C10  N4   C11
CONECT      N4     3 C9   C8   H10
CONECT      C8     3 N4   O2   C7
CONECT      O2     1 C8
CONECT      C7     3 C8   N2   N3
CONECT      N2     2 C7   C4
CONECT      C4     3 N2   N15  C5
CONECT      N15    3 C4   C44  H51
CONECT      C44    3 N15  O8   C45
CONECT      O8     1 C44
CONECT      C45    4 C44  C43  H52  H53
CONECT      C43    4 C45  C42  H49  H50
CONECT      C42    4 C43  N1   H47  H48
CONECT      N1     3 C42  C1   H1
CONECT      C1     3 N1   O1   C40
CONECT      O1     1 C1
CONECT      C40    3 N14  C1   C37
CONECT      C37    3 C36  C40  H41
CONECT      C5     3 C4   N3   H6
CONECT      N3     3 C7   C5   C6
CONECT      C6     4 N3   H7   H8   H9
CONECT      C11    3 C9   N5   H12
CONECT      N5     3 C13  C11  C12
CONECT      C12    4 N5   H13  H14  H15
CONECT      C17    3 C15  N7   H18
CONECT      N7     3 C19  C17  C18
CONECT      C18    4 N7   H19  H20  H22
CONECT      C26    3 C24  N10  H30
CONECT      N10    4 C28  C26  C27  H21
CONECT      C27    4 N10  H31  H32  H33
CONECT      C32    3 C30  N12  H36
CONECT      N12    3 C34  C32  C33
CONECT      C33    4 N12  H37  H38  H39
CONECT      H55    1 N16
CONECT      H56    1 N16
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H43    1 C39
CONECT      H44    1 C39
CONECT      H42    1 C38
CONECT      H40    1 N13
CONECT      H35    1 C31
CONECT      H34    1 N11
CONECT      H29    1 C25
CONECT      H28    1 N9
CONECT      H45    1 C41
CONECT      H46    1 C41
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H23    1 N8
CONECT      H17    1 C16
CONECT      H16    1 N6
CONECT      H11    1 C10
CONECT      H10    1 N4
CONECT      H51    1 N15
CONECT      H52    1 C45
CONECT      H53    1 C45
CONECT      H49    1 C43
CONECT      H50    1 C43
CONECT      H47    1 C42
CONECT      H48    1 C42
CONECT      H1     1 N1
CONECT      H41    1 C37
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H22    1 C18
CONECT      H30    1 C26
CONECT      H21    1 N10
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H36    1 C32
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H39    1 C33
END   
HET    CYE            124
HETNAM     CYE 45-(3-AMINOPROPYL)-5,11,22,28,34-PENTAMETHYL-3,9,15,20,
HETNAM   2 CYE 26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37,42,45
HETNAM   3 CYE ,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4,7~.1~10
HETNAM   4 CYE ,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA-1(46),4(52
HETNAM   5 CYE ),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-DODE
HETNAM   6 CYE CAENE
FORMUL      CYE    C45 H55 N16 O8 1+

RESIDUE   CYF     59
CONECT      C1     3 O1   C2   C13
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   O2   C11
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O3   C7
CONECT      O3     2 C6   HO3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11  C14  H10
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  NL
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  O4   O5
CONECT      O4     1 C20
CONECT      O5     2 C20  HO5
CONECT      NL     3 C17  CL   HNL
CONECT      CL     3 NL   OL   CAL
CONECT      OL     1 CL
CONECT      CAL    4 CL   SG  HAL3 HAL2
CONECT      SG     2 CAL  CB
CONECT      CB     4 SG   CA   HB3  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C      3 CA   O    NT
CONECT      NT     3 C   HNT1 HNT2
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      HO5    1 O5
CONECT      HNL    1 NL
CONECT     HAL3    1 CAL
CONECT     HAL2    1 CAL
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
END   
HET    CYF             59
HETNAM     CYF 5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-2
HETNAM   2 CYF -(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC A
HETNAM   3 CYF CID
FORMUL      CYF    C25 H23 N3 O7 S1

RESIDUE   CYG     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB13 HB12
CONECT      CG1    4 CB1  CD1 HG13 HG12
CONECT      CD1    3 SG   CG1  OE2
CONECT      OE2    1 CD1
CONECT      C1     3 CA1  O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB13    1 CB1
CONECT     HB12    1 CB1
CONECT     HG13    1 CG1
CONECT     HG12    1 CG1
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    CYG             30
HETNAM     CYG 2-AMINO-4-(AMINO-3-OXO-PROPYLSULFANYLCARBONYL)-BUTYRIC 
HETNAM   2 CYG ACID
FORMUL      CYG    C8 H14 N2 O5 S1

RESIDUE   CYH     17
CONECT      C1     3 O1   C2   C6
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    CYH             17
HETNAM     CYH CYCLOHEXANONE
FORMUL      CYH    C6 H10 O1

RESIDUE   CYI     19
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N    H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      N      2 C4   C
CONECT      C      1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    CYI             19
HETNAM     CYI CYCLOHEXYL ISOCYANIDE
FORMUL      CYI    C7 H11 N1

RESIDUE   CYJ     52
CONECT      O4     1 C11
CONECT      C11    3 O4   O3   C10
CONECT      O3     2 C11  H3
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7   C3   H8
CONECT      C7     4 C8   N6  H7C1 H7C2
CONECT      N6     3 C7   C5   H6
CONECT      C5     4 N6   C4  H5C1 H5C2
CONECT      C3     4 C8   C2   C4   HA
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      C4     3 C5   C3   NZ
CONECT      NZ     2 C4   CE
CONECT      CE     4 NZ   CD  HEC1 HEC2
CONECT      CD     4 CE   CG  HDC1 HDC2
CONECT      CG     4 CD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HB
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H3     1 O3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 N6
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HA     1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H1     1 O1
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HB     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    CYJ             52
HETSYN     CYJ 2-AMINO-6-(3-CARBOXY-1-[(4-CARBOXY-2-OXO-BUTYLAMINO)-ME
HETSYN   2 CYJ THYL]-PROPYLIDENEAMINO)-HEXANOIC ACID
HETNAM     CYJ (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)P
HETNAM   2 CYJ IPERIDIN-3-YLIDENE]-L-LYSINE
FORMUL      CYJ    C16 H27 N3 O6

RESIDUE   CYL     25
CONECT      C1     4 C2   N1   C7   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   O6   H61  H62
CONECT      N1     3 C1  HN11 HN12
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      C7     3 C1   C5   H7
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H7     1 C7
CONECT      HO6    1 O6
END   
HET    CYL             25
HETNAM     CYL VALIENAMINE
FORMUL      CYL    C7 H13 N1 O4

RESIDUE   CYM     17
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   HD1  HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    CYM             17
HETNAM     CYM S-METHYLCYSTEINE
FORMUL      CYM    C4 H9 N1 O2 S1

RESIDUE   CYN      2
CONECT      C      1 N
CONECT      N      1 C
END   
HET    CYN              2
HETNAM     CYN CYANIDE ION
FORMUL      CYN    C1 N1 1-

RESIDUE   CYO      3
END   
HET    CYO              3
HETNAM     CYO OXYGENS BOUND TO CYS SG
FORMUL      CYO    O3

RESIDUE   CYP     62
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      O12    2 C1   HO2
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  CA4
CONECT      CA4    4 SG2  CB4  CA5  HA4
CONECT      CB4    3 CA4  CG4  CH4
CONECT      CG4    3 CB4  CD4  HG4
CONECT      CD4    3 CG4  CE4  HD4
CONECT      CE4    3 CD4  CZ4  HE4
CONECT      CZ4    3 CE4  CH4  HZ4
CONECT      CH4    3 CB4  CZ4  CH5
CONECT      CH5    3 CH4  CZ5  CB5
CONECT      CZ5    3 CH5  CE5  HZ5
CONECT      CE5    3 CZ5  CD5  HE5
CONECT      CD5    3 CE5  CG5  HD5
CONECT      CG5    3 CD5  CB5  HG5
CONECT      CB5    3 CH5  CG5  CA5
CONECT      CA5    4 CA4  CB5  O5   HA5
CONECT      O5     2 CA5  HO5
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HO2    1 O12
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HA4    1 CA4
CONECT      HG4    1 CG4
CONECT      HD4    1 CD4
CONECT      HE4    1 CE4
CONECT      HZ4    1 CZ4
CONECT      HZ5    1 CZ5
CONECT      HE5    1 CE5
CONECT      HD5    1 CD5
CONECT      HG5    1 CG5
CONECT      HA5    1 CA5
CONECT      HO5    1 O5
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
END   
HET    CYP             62
HETNAM     CYP 9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,10-DIHYDRO PHENANTHR
HETNAM   2 CYP ENE
FORMUL      CYP    C24 H27 N3 O7 S1

RESIDUE   CYQ     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   P    HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      P      4 CD   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    CYQ             22
HETSYN     CYQ S-METHYL PHOSPHOCYSTEINE
HETNAM     CYQ 2-AMINO-3-PHOSPHONOMETHYLSULFANYL-PROPIONIC ACID
FORMUL      CYQ    C4 H10 N1 O5 P1 S1

RESIDUE   CYR     37
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   N2   C3   HC2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   N7   SG
CONECT      N7     3 C7  HN71 HN72
CONECT      SG     2 C7   CB
CONECT      CB     4 SG   CA   HB3  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      OXT    2 C    HXT
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    CYR             37
HETSYN     CYR L-CYSTEIN-S-1-(IMINOMETHYL)-L-ORNITHINE
HETNAM     CYR N~5~-[{[(2R)-2-AMINO-2-CARBOXYETHYL]SULFANYL}(IMINIO)ME
HETNAM   2 CYR THYL]-L-ORNITHINATE
FORMUL      CYR    C9 H19 N4 O4 S1 1+

RESIDUE   CYS     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    CYS             14
HETNAM     CYS CYSTEINE
FORMUL      CYS    C3 H7 N1 O2 S1

RESIDUE   CYT     13
CONECT      N3     3 C4   C2   HN3
CONECT      C4     3 N3   N4   C5
CONECT      N1     2 C2   C6
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CYT             13
HETSYN     CYT CYTOSINE
HETNAM     CYT 6-AMINOPYRIMIDIN-2(1H)-ONE
FORMUL      CYT    C4 H5 N3 O1

RESIDUE   CYU    151
CONECT      P1     4 O4   O5   O6   O7
CONECT      O1     2 C11  HO1
CONECT      O2     2 C13  HO2
CONECT      O3     2 C15  C45
CONECT      O4     2 P1   C17
CONECT      O5     2 P1   HO5
CONECT      O6     2 P1   HO6
CONECT      O7     1 P1
CONECT      O8     2 C16  C19
CONECT      O9     2 C21  HO9
CONECT      O10    2 C19  C23
CONECT      O11    2 C29  C28
CONECT      N1     1 C1
CONECT      N2     2 C27  C29
CONECT      C1     2 N1   C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C50
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C49
CONECT      C8     3 C7   C9   C48
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11  C47  H10
CONECT      C11    4 O1   C10  C12  H11
CONECT      C12    4 C11  C13  C46  H12
CONECT      C13    4 O2   C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 O3   C14  C16  H15
CONECT      C16    4 O8   C15  C17  H16
CONECT      C17    4 O4   C16  C18  H17
CONECT      C18    4 C17  C19  C43  C44
CONECT      C19    4 O8   O10  C18  C20
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 O9   C20  C22  H21
CONECT      C22    4 C21  C23  C42  H22
CONECT      C23    4 O10  C22  C24  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N2   C26  C28
CONECT      C29    3 O11  N2   C30
CONECT      C28    3 O11  C27  H28
CONECT      C30    4 C29  C31  C41  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  N3  H321 H322
CONECT      C41    4 C30 H411 H412 H413
CONECT      C42    4 C22 H421 H422 H423
CONECT      C43    4 C18 H431 H432 H433
CONECT      C44    4 C18 H441 H442 H443
CONECT      C45    4 O3  H451 H452 H453
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C10 H471 H472 H473
CONECT      C48    4 C8  H481 H482 H483
CONECT      C49    4 C7  H491 H492 H493
CONECT      C50    4 C3  H501 H502 H503
CONECT      C33    3 C34  N3   O12
CONECT      C34    4 C33  C35  O13  H34
CONECT      C35    4 C34  C36  O14  H35
CONECT      C36    4 C35  C37  N4   H36
CONECT      C37    4 C36  O15 H371 H372
CONECT      C38    4 O15 H381 H382 H383
CONECT      C39    4 N4  H391 H392 H393
CONECT      C40    4 N4  H401 H402 H403
CONECT      N3     3 C32  C33  HN3
CONECT      N4     3 C36  C39  C40
CONECT      O12    1 C33
CONECT      O13    2 C34 HO13
CONECT      O14    2 C35 HO14
CONECT      O15    2 C37  C38
CONECT      HO1    1 O1
CONECT      HO2    1 O2
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HN3    1 N3
CONECT     HO13    1 O13
CONECT     HO14    1 O14
END   
HET    CYU            151
HETNAM     CYU CALYCULIN A
FORMUL      CYU    C50 H81 N4 O15 P1

RESIDUE   CYX     19
CONECT      C1     3 C2   O3   H11
CONECT      C2     3 C1   C4   C5
CONECT      O3     1 C1
CONECT      C4     3 C2   H41  H42
CONECT      C5     4 C2   C6   H51  H52
CONECT      C6     4 C5   P7   H61  H62
CONECT      P7     4 C6   O8   O9   O10
CONECT      O8     2 P7   H81
CONECT      O9     2 P7   H91
CONECT      O10    1 P7
CONECT      H11    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H81    1 O8
xxCONECT      H91    1 O9
END   
HET    CYX             19
HETNAM     CYX (3-FORMYL-BUT-3-ENYL)-PHOSPHONIC ACID
FORMUL      CYX    C5 H9 O4 P1

RESIDUE   CYY     25
CONECT      C1     4 C2   C6   N1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      N1     3 C1  HN11 HN12
CONECT      N3     3 C3  HN31 HN32
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    CYY             25
HETNAM     CYY 2-DEOXYSTREPTAMINE
FORMUL      CYY    C6 H14 N2 O3

RESIDUE   CYZ     40
CONECT      C1     4 C2   C6   C8  H11A
CONECT      C2     4 C1   C3   C7   H21
CONECT      C3     3 C2   C4  H31A
CONECT      C4     3 C3   C5   H41
CONECT      C5     4 C4   C6   C7   H51
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C2   C5   H71  H72
CONECT      C8     4 C1   N1   N2   H81
CONECT      N1     3 C8   S1   HN1
CONECT      S1     4 N1   C9   O1   O2
CONECT      C9     3 S1   C10  C11
CONECT      C10    3 C9   N2   C14
CONECT      N2     3 C8   C10  HN2
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C13  S2
CONECT      C13    3 C12  C14  CL
CONECT      C14    3 C10  C13  H14
CONECT      CL     1 C13
CONECT      S2     4 C12  O3   O4   N3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N3     3 S2   H31  H32
CONECT     H11A    1 C1
CONECT      H21    1 C2
CONECT     H31A    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H31    1 N3
CONECT      H32    1 N3
END   
HET    CYZ             40
HETSYN     CYZ 3-BICYCLO[2.2.1]HEPT-5-EN-2-YL-6-CHLORO-3,4- DIHYDRO-2H
HETSYN   2 CYZ -1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE
HETNAM     CYZ CYCLOTHIAZIDE
FORMUL      CYZ    C14 H16 Cl1 N3 O4 S2

RESIDUE   CZ2     18
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   AS
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      AS     3 SG   O1   O2
CONECT      O1     2 AS   HO1
CONECT      O2     2 AS   HO2
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    CZ2             18
HETSYN     CZ2 THIARSA DIHYDROXY CYSTEINE
HETNAM     CZ2 S-(DIHYDROXYARSINO)CYSTEINE
FORMUL      CZ2    C3 H8 As1 N1 O4 S1

RESIDUE   CZA     45
CONECT      O2     1 C6
CONECT      C6     3 O2   C3   C5
CONECT      C3     3 C6   C2   C4
CONECT      C2     3 C3   O1   C1
CONECT      O1     1 C2
CONECT      C1     4 C2   H11  H12  H13
CONECT      C5     4 C6   C7   N1   H5
CONECT      C7     4 C5   C15  C8   H7
CONECT      C15    3 C7   C16  C14
CONECT      C16    3 C15  N2  H161
CONECT      N2     3 C16  C17  HN2
CONECT      C17    3 N2   C14  C18
CONECT      C14    3 C15  C17  C13
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C13  H20
CONECT      C13    3 C14  C20  C12
CONECT      C12    4 C13  C8  H121 H122
CONECT      C8     4 C7   C12  C9   H8
CONECT      C9     4 C8   C10  C11  N1
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      N1     3 C5   C9   C4
CONECT      C4     3 C3   N1   O3
CONECT      O3     2 C4   HO3
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H161    1 C16
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    CZA             45
HETNAM     CZA (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A
HETNAM   2 CZA ,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,
HETNAM   3 CZA 5,6-CD]INDOL-11-ONE
FORMUL      CZA    C20 H20 N2 O3

RESIDUE   CZB     56
CONECT      O18    1 C3
CONECT      C3     3 O18  N4   C2
CONECT      N4     3 C3   C5   C9
CONECT      C5     3 N4   C6   H5
CONECT      C9     3 N4   C8   N1
CONECT      C8     4 C9   C26  N7   H8
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C5   N7   C19
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  O25
CONECT      O25    2 C22  H25
CONECT      N1     2 C9   C2
CONECT      C2     4 C3   N1   O33  C10
CONECT      O33    2 C2   O34
CONECT      O34    2 O33  H34
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13 BR17  C15
CONECT     BR17    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HN7    1 N7
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H25    1 O25
CONECT      H34    1 O34
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    CZB             56
HETSYN     CZB BR-COELENETERAZINE
HETNAM     CZB (2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-H
HETNAM   2 CZB YDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ON
HETNAM   3 CZB E
FORMUL      CZB    C26 H22 Br1 N3 O4

RESIDUE   CZH     55
CONECT      N1     2 C2   C9
CONECT      C2     4 N1   C3   C10  O33
CONECT      C3     3 C2   N4   O18
CONECT      N4     3 C3   C5   C9
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   N7   C19
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C26
CONECT      C9     3 N1   N4   C8
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C14  H17
CONECT      O18    1 C3
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  H25
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      O33    2 C2   O34
CONECT      O34    2 O33  H34
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 O34
END   
HET    CZH             55
HETSYN     CZH 8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROX
HETSYN   2 CZH Y-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
HETNAM     CZH C2-HYDROPEROXY-COELENTERAZINE
FORMUL      CZH    C26 H21 N3 O5

RESIDUE   CZI     56
CONECT      I      1 C14
CONECT      C14    3 I    C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C10
CONECT      C10    4 C11  C2  H101 H102
CONECT      C2     4 C10  O33  N1   C3
CONECT      O33    2 C2   O34
CONECT      O34    2 O33  H34
CONECT      N1     2 C2   C9
CONECT      C9     3 N1   N4   C8
CONECT      N4     3 C9   C3   C5
CONECT      C3     3 C2   N4   O18
CONECT      O18    1 C3
CONECT      C5     3 N4   C6   H5
CONECT      C8     4 C9   C26  N7   H8
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C5   N7   C19
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  O25
CONECT      O25    2 C22  H25
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H34    1 O34
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HN7    1 N7
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H25    1 O25
END   
HET    CZI             56
HETSYN     CZI I-COELENETERAZINE
HETNAM     CZI (2R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(4-IO
HETNAM   2 CZI DOBENZYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE
FORMUL      CZI    C26 H22 I1 N3 O4

RESIDUE   CZM     46
CONECT      OA     2 CA2  HOA
CONECT      CA2    3 OA   CA3  CA1
CONECT      CA3    3 CA2  CA4  CA7
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA5  CA1  HA6
CONECT      CA1    3 CA2  CA6  CA
CONECT      CA     3 CA1  NA   HA
CONECT      NA     2 CA   CC1
CONECT      CC1    3 NA   CC6  CC2
CONECT      CC6    3 CC1  CC5  HC6
CONECT      CC5    3 CC6  CC4  HC5
CONECT      CC4    3 CC5  CC3  HC4
CONECT      CC3    3 CC4  CC2  HC3
CONECT      CC2    3 CC1  CC3  NB
CONECT      NB     2 CC2  CB
CONECT      CB     3 NB   CB1  HB
CONECT      CB1    3 CB   CB6  CB2
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB5    3 CB6  CB4  HB5
CONECT      CB4    3 CB5  CB3  HB4
CONECT      CB3    3 CB4  CB2  CB7
CONECT      CB2    3 CB1  CB3  OB
CONECT      OB     2 CB2  HOB
CONECT      CB7    4 CB3 HB71 HB72 HB73
CONECT      CA7    4 CA3 HA71 HA72 HA73
CONECT      HOA    1 OA
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HA     1 CA
CONECT      HC6    1 CC6
CONECT      HC5    1 CC5
CONECT      HC4    1 CC4
CONECT      HC3    1 CC3
CONECT      HB     1 CB
CONECT      HB6    1 CB6
CONECT      HB5    1 CB5
CONECT      HB4    1 CB4
CONECT      HOB    1 OB
CONECT     HB71    1 CB7
CONECT     HB72    1 CB7
CONECT     HB73    1 CB7
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA73    1 CA7
END   
HET    CZM             46
HETSYN     CZM 3,3'-ME2-SALOPHEN
HETNAM     CZM 'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,2-
HETNAM   2 CZM DIAMINE'
FORMUL      CZM    C22 H20 N2 O2

RESIDUE   CZN     62
CONECT      O21    1 C3
CONECT      C3     3 O21  N4   C2
CONECT      N4     3 C3   C5   C9
CONECT      C5     3 N4   C6   H5
CONECT      C9     3 N4   C8   N1
CONECT      C8     4 C9   N7   C29  H8
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C5   N7   C22
CONECT      C22    3 C6   C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      O28    2 C25  H28
CONECT      C29    4 C8   C30 H291 H292
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      N1     2 C9   C2
CONECT      C2     4 C3   N1   O36  C10
CONECT      O36    2 C2   O37
CONECT      O37    2 O36  H37
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C18    3 C13  C19  C17
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C11  C19  H20
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 O28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 O37
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    CZN             62
HETSYN     CZN N-COELENETERAZINE
HETNAM     CZN (2S,8R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(2
HETNAM   2 CZN -NAPHTHYLMETHYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)
HETNAM   3 CZN -ONE
FORMUL      CZN    C30 H25 N3 O4

RESIDUE   CZP     60
CONECT      O25    2 C22  H25
CONECT      C22    3 O25  C23  C21
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C19  H24
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C24  C20  C6
CONECT      C6     3 C19  N7   C5
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C26  C9   H8
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    4 C26  C28  C31  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C27  C30 H311 H312
CONECT      C9     3 C8   N4   N1
CONECT      N4     3 C9   C5   C3
CONECT      C5     3 C6   N4   H5
CONECT      N1     2 C9   C2
CONECT      C2     4 N1   C3   O32  C10
CONECT      C3     3 N4   C2   O18
CONECT      O18    1 C3
CONECT      O32    2 C2   O1
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O17  C15
CONECT      O17    2 C14  H17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O1     2 O32  HO1
CONECT      H25    1 O25
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 O17
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO1    1 O1
END   
HET    CZP             60
HETSYN     CZP CP-COELENETERAZINE
HETNAM     CZP (8R)-8-(CYCLOPENTYLMETHYL)-2-HYDROPEROXY-2-(4-HYDROXYBE
HETNAM   2 CZP NZYL)-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRA
HETNAM   3 CZP ZIN-3(2H)-ONE
FORMUL      CZP    C25 H27 N3 O5

RESIDUE   CZZ     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   SG  HCB1 HCB2
CONECT      SG     2 CB   AS
CONECT      AS     2 SG   O1
CONECT      O1     2 AS   HO1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    CZZ             16
HETNAM     CZZ THIARSAHYDROXY-CYSTEINE
FORMUL      CZZ    C3 H7 As1 N1 O3 S1

RESIDUE   D01     48
CONECT      N1     3 C1   C8   HN1
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   S1
CONECT      S1     4 C8   O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   C9   C20
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C9   N3  H101 H102
CONECT      N3     3 C10  C11  C19
CONECT      C11    3 N3   O3   C12
CONECT      O3     1 C11
CONECT      C12    3 C11  C13  S2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N4
CONECT      C15    3 C14  S2   C16
CONECT      S2     2 C12  C15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N4   H18
CONECT      N4     3 C14  C18  O4
CONECT      O4     1 N4
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 N2   C19 H201 H202
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    D01             48
HETSYN     D01 2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL] CAR
HETSYN   2 D01 BONYL]THIENO[3,2-B]PYRIDINE N-OXIDE
HETNAM     D01 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}
HETNAM   2 D01 CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE
FORMUL      D01    C20 H17 Cl1 N4 O4 S2

RESIDUE   D05     45
CONECT      N8     3 C7   C9   HN8
CONECT      C7     3 N8   N6   C20
CONECT      N6     2 C7   C5
CONECT      C5     3 N6   C4   N1
CONECT      C4     3 C5   C9   C3
CONECT      C9     3 N8   C4   O9
CONECT      N1     3 C5   N2   C11
CONECT      N2     2 N1   C3
CONECT      C3     3 C4   N2   C1
CONECT      O9     1 C9
CONECT      C11    3 N1   C16  C12
CONECT      C16    3 C11  C15 CL16
CONECT      C12    3 C11  C13 CL12
CONECT      C15    3 C16  C14  H15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13 CL14
CONECT     CL14    1 C14
CONECT      C1     4 C3   C2   H11  H12
CONECT      C2     4 C1   H21 H22A H23A
CONECT      C20    4 C7   C21 H201 H202
CONECT     CL16    1 C16
CONECT     CL12    1 C12
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O23
CONECT      C24    3 C23  C25  O24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      O23    2 C23  H23
CONECT      O24    2 C24  H24
CONECT      HN8    1 N8
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT     H23A    1 C2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H23    1 O23
CONECT      H24    1 O24
END   
HET    D05             45
HETSYN     D05 DIN-232305
HETNAM     D05 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENY
HETNAM   2 D05 L)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE
FORMUL      D05    C20 H15 Cl3 N4 O3

RESIDUE   D10     32
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    D10             32
HETNAM     D10 DECANE
FORMUL      D10    C10 H22

RESIDUE   D11     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   P
CONECT      P      4 OG1  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      HXT    1 OXT
END   
HET    D11             22
HETSYN     D11 O-PHOSPHONO-D-THREONINE
HETNAM     D11 D-PHOSHPHOTHREONINE
FORMUL      D11    C4 H10 N1 O6 P1

RESIDUE   D12     38
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    D12             38
HETNAM     D12 DODECANE
FORMUL      D12    C12 H26

RESIDUE   D13     43
CONECT      C1     3 N2   N5   C18
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   N5   C12
CONECT      N5     3 C1   C4   HN5
CONECT      C6     3 C3   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   H8
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C4   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  I14  C15
CONECT      I14    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C1   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  S24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      S24    3 C21  O24  C25
CONECT      O24    1 S24
CONECT      C25    4 S24 H251 H252 H253
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    D13             43
HETNAM     D13 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IM
HETNAM   2 D13 IDAZOL-4-YL]-PYRIDINE
FORMUL      D13    C21 H16 I1 N3 O1 S1

RESIDUE   D16     54
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   CM2  N3
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  C8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  CP1
CONECT      C11    3 S13  C16  C
CONECT      S13    2 C11  C14
CONECT      C14    3 N10  S13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CP1    4 N10 HP11 HP12 HP13
CONECT      HN1    1 N1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HP13    1 CP1
END   
HET    D16             54
HETSYN     D16 ZD1694
HETNAM     D16 TOMUDEX
FORMUL      D16    C21 H22 N4 O6 S1

RESIDUE   D18     61
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8   H91  H92  H93
CONECT      C8     4 C10  C9   N2   H8
CONECT      N2     3 C8   C7   HN2
CONECT      C7     4 N2   N1   C4   H7
CONECT      N1     3 C7  HN11 HN12
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   CB   O1
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 CB'  O1   C1'
CONECT      O1     2 CA   CA'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N1'  N2'  H7'
CONECT      N1'    3 C7' HN'1 HN'2
CONECT      N2'    3 C7'  C8' HN2'
CONECT      C8'    4 N2'  C9'  CAX  H8'
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      CAX    4 C8' H1'1 H1'2 H1'3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N1'
CONECT     HN2'    1 N2'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT     H1'1    1 CAX
CONECT     H1'2    1 CAX
CONECT     H1'3    1 CAX
END   
HET    D18             61
HETSYN     D18 FURAMIDINE DERIVATIVE
HETNAM     D18 2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN
FORMUL      D18    C24 H32 N4 O1

RESIDUE   D19     57
CONECT      C10    4 C9   C8  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C10  C9   N2   H8
CONECT      N2     3 C8   C7   HN2
CONECT      C7     4 N2   N1   C4   H7
CONECT      N1     3 C7  HN11 HN12
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   CB   O1
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 CB'  O1   C1'
CONECT      O1     2 CA   CA'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N1'  N2'  H7'
CONECT      N1'    3 C7' HN'1 HN'2
CONECT      N2'    3 C7'  C8' HN2'
CONECT      C8'    4 N2'  C9'  CAX  H8'
CONECT      C9'    4 C8'  CAX H9'1 H9'2
CONECT      CAX    4 C8'  C9' H1'1 H1'2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N1'
CONECT     HN2'    1 N2'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H1'1    1 CAX
CONECT     H1'2    1 CAX
END   
HET    D19             57
HETSYN     D19 FURAMIDINE DERIVATIVE
HETNAM     D19 2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      D19    C24 H28 N4 O1

RESIDUE   D1B     42
CONECT      C1     3 S2   C5   C15
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C3   N7   N10
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   N10  C14
CONECT      N10    3 C6   C9   H10
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C1   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  N22  N23
CONECT      N22    3 C21 H221 H222
CONECT      N23    2 C21  H23
CONECT      C24    3 C18  N25  N26
CONECT      N25    2 C24  H25
CONECT      N26    3 C24 H261 H262
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 N23
CONECT      H25    1 N25
CONECT     H261    1 N26
CONECT     H262    1 N26
END   
HET    D1B             42
HETNAM     D1B 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZI
HETNAM   2 D1B MIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE
FORMUL      D1B    C19 H16 N6 S1

RESIDUE   D1D     16
CONECT      S1     2 C1   S4
CONECT      C1     4 S1   C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   S4  H4C1 H4C2
CONECT      S4     2 S1   C4
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
END   
HET    D1D             16
HETNAM     D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL
FORMUL      D1D    C4 H8 O2 S2

RESIDUE   D1G     29
CONECT      C_1    3 C_2  C_5  C_6
CONECT      C_2    3 C_1  C_3  H_2
CONECT      C_3    3 C_2  C_4  H_3
CONECT      C_4    3 C_3  N_1  H_4
CONECT      N_1    2 C_4  C_5
CONECT      C_5    3 C_1  N_1  H_5
CONECT      C_6    3 C_1  C_7  O_1
CONECT      C_7    3 C_6  C_8  H_7
CONECT      C_8    3 C_7  C_9  H_8
CONECT      C_9    3 C_8  O_1  C10
CONECT      O_1    2 C_6  C_9
CONECT      C10    4 C_9  N_2 H101 H102
CONECT      N_2    3 C10  C11  C12
CONECT      C11    4 N_2 H111 H112 H113
CONECT      C12    4 N_2 H121 H122 H123
CONECT      H_2    1 C_2
CONECT      H_3    1 C_3
CONECT      H_4    1 C_4
CONECT      H_5    1 C_5
CONECT      H_7    1 C_7
CONECT      H_8    1 C_8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    D1G             29
HETNAM     D1G N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
FORMUL      D1G    C12 H14 N2 O1

RESIDUE   D1H     46
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C5   CAA  C8
CONECT      CAA    4 N7  HAA1 HAA2 HAA3
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     3 C4   CAC  C2
CONECT      CAC    4 N3  HAC1 HAC2 HAC3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   CAK
CONECT      CAK    4 N1   CAL HAK1 HAK2
CONECT      CAL    4 CAK  NBB HAL1 HAL2
CONECT      NBB    3 CAL  CAP  CAR
CONECT      CAP    3 NBB  OAF  CAV
CONECT      OAF    1 CAP
CONECT      CAV    3 CAP  NAX  CAT
CONECT      NAX    3 CAV  CAB  CAJ
CONECT      CAB    4 NAX HAB1 HAB2 HAB3
CONECT      CAJ    3 NAX  NAN  HAJ
CONECT      NAN    2 CAJ  CAT
CONECT      CAT    3 CAV  NAN  NAZ
CONECT      NAZ    3 CAT  CAD  CAR
CONECT      CAD    4 NAZ HAD1 HAD2 HAD3
CONECT      CAR    3 NBB  NAZ  OAH
CONECT      OAH    1 CAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H8     1 C8
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAJ    1 CAJ
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
END   
HET    D1H             46
HETSYN     D1H 1-(2-(THEOBROMINE-1-YL)ETHYL)-BROMINE
HETNAM     D1H 1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PUR
HETNAM   2 D1H INE-2,6-DIONE)
FORMUL      D1H    C16 H18 N8 O4

RESIDUE   D1L     33
CONECT      O1A    2 C1   H1A
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    1 C1
CONECT      C2     4 C1   C2A  O2   H2
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C5   C7   O8
CONECT      O8     2 C8   C9
CONECT      C9     3 O8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11 CL12  C13
CONECT     CL12    1 C12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13 CL14
CONECT     CL14    1 C14
CONECT      H1A    1 O1A
CONECT      H2     1 C2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
END   
HET    D1L             33
HETNAM     D1L 2-[4-(2,4-DICHLOROPHENOXY)PHENOXY]PROPANOIC ACID
FORMUL      D1L    C15 H12 Cl2 O4

RESIDUE   D1P     24
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  O1'  H1'
CONECT      O1'    2 C1' HO1'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
END   
HET    D1P             24
HETSYN     D1P ABASIC DEOXYRIBOSE
HETNAM     D1P 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
FORMUL      D1P    C5 H11 O7 P1

RESIDUE   D20     36
CONECT      N      3 C1   HN1  HN2
CONECT      C1     4 N    C    C2   H1
CONECT      C      3 C1   O    O9
CONECT      O      1 C
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   N5  H4C1 H4C2
CONECT      N5     3 C4   C6   H5
CONECT      C6     3 N5   N61  N62
CONECT      N61    3 C6   C7   H61
CONECT      N62    2 C6   H62
CONECT      C7     4 N61  C10 H7C1 H7C2
CONECT      C8     4 O10 H8C1 H8C2 H8C3
CONECT      O9     2 C    H9
CONECT      O10    2 C8   C10
CONECT      C10    4 C7   O10 H101 H102
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H9     1 O9
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 N5
CONECT      H61    1 N61
CONECT      H62    1 N62
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
END   
HET    D20             36
HETNAM     D20 N~5~-{IMINO[(2-METHOXYETHYL)AMINO]METHYL}-L-ORNITHINE
FORMUL      D20    C9 H20 N4 O3

RESIDUE   D23     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C8
CONECT      N7     3 C2  HN71 HN72
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N14
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C8   C12  H13
CONECT      N14    2 C11  C15
CONECT      C15    3 N14  N16  C23
CONECT      N16    2 C15  C17
CONECT      C17    3 C12  N16  N18
CONECT      N18    3 C17  C19  H18
CONECT      C19    4 N18  C20  C21  C22
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      C22    4 C19 H221 H222 H223
CONECT      C23    4 C15  F24  F25  F26
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      F26    1 C23
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H18    1 N18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    D23             45
HETSYN     D23 DIN-234325
HETNAM     D23 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUI
HETNAM   2 D23 NAZOLIN-4-AMINE
FORMUL      D23    C19 H19 F3 N4

RESIDUE   D24     61
CONECT      C7     4 N2   N1   C4   H7
CONECT      N2     3 C7   C8   HN2
CONECT      N1     3 C7  H11A H12A
CONECT      C8     4 N2   C9   C12  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C8   C11  H12
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   O1   CB
CONECT      O1     2 CA   CA'
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 O1   CB'  C1'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N2'  N1'  H7'
CONECT      N2'    3 C7'  C8' HN2'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      C8'    4 N2'  C9'  CCX  H8'
CONECT      C9'    3 C8'  CAX  H9'
CONECT      CAX    3 C9'  CBX H10'
CONECT      CBX    3 CAX  CCX H11'
CONECT      CCX    3 C8'  CBX H12'
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     H11A    1 N1
CONECT     H12A    1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN2'    1 N2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT     H10'    1 CAX
CONECT     H11'    1 CBX
CONECT     H12'    1 CCX
END   
HET    D24             61
HETNAM     D24 2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1-AMINOMETHYL
HETNAM   2 D24 ]-PHEN-1-YL]FURAN
FORMUL      D24    C28 H28 N4 O1

RESIDUE   D2A     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C25
CONECT      C7     3 C3   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C10  N14  N17
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C19
CONECT      C16    3 C15  N17  C18
CONECT      N17    3 C13  C16  H17
CONECT      C18    3 C16  C21  H18
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C18  C20  C22
CONECT      C22    3 C21  N23  N24
CONECT      N23    3 C22 H231 H232
CONECT      N24    2 C22  H24
CONECT      C25    3 C6   N26  N27
CONECT      N26    3 C25 H261 H262
CONECT      N27    2 C25  H27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 N24
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H27    1 N27
END   
HET    D2A             45
HETSYN     D2A DB921
HETNAM     D2A 2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE
FORMUL      D2A    C21 H18 N6

RESIDUE   D2C     56
CONECT      C1     4 N1  H11A H12A  H13
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     4 N1   C4   C5   H3
CONECT      C4     3 C3   O1   C20
CONECT      O1     1 C4
CONECT      C5     4 C3   C6   C18  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C16  H7
CONECT      C8     4 C7   O2   C9   H8
CONECT      O2     2 C8   HO2
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  O3   C14
CONECT      O3     2 C13  HO3
CONECT      C14    3 C9   C13  C15
CONECT      C15    4 C14  O4   C16  H15
CONECT      O4     2 C15  HO4
CONECT      C16    4 C7   C15  C17  H16
CONECT      C17    4 C16  O5   C18  H17
CONECT      O5     2 C17  HO5
CONECT      C18    4 C5   C17  C19  H18
CONECT      C19    3 C18  O6   C20
CONECT      O6     1 C19
CONECT      C20    4 C4   C19  C21  H20
CONECT      C21    3 C20  O7   N2
CONECT      O7     1 C21
CONECT      N2     3 C21 HN21 HN22
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO3    1 O3
CONECT      H15    1 C15
CONECT      HO4    1 O4
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HO5    1 O5
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    D2C             56
HETNAM     D2C (2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-(DIMETH
HETNAM   2 D2C YLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2,3,4,4A,5
HETNAM   3 D2C ,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2-CARBOXAMIDE
FORMUL      D2C    C21 H25 Cl1 N2 O7

RESIDUE   D2G     26
CONECT      C_1    3 C_2  C_5  C_6
CONECT      C_2    3 C_1  C_3  H_2
CONECT      C_3    3 C_2  C_4  H_3
CONECT      C_4    3 C_3  N_1  H_4
CONECT      N_1    2 C_4  C_5
CONECT      C_5    3 C_1  N_1  H_5
CONECT      C_6    3 C_1  C_7  O_1
CONECT      C_7    3 C_6  C_8  H_7
CONECT      C_8    3 C_7  C_9  H_8
CONECT      C_9    3 C_8  O_1  C10
CONECT      O_1    2 C_6  C_9
CONECT      C10    4 C_9  N_2 H101 H102
CONECT      N_2    3 C10  C11  H1
CONECT      C11    4 N_2 H111 H112 H113
CONECT      H_2    1 C_2
CONECT      H_3    1 C_3
CONECT      H_4    1 C_4
CONECT      H_5    1 C_5
CONECT      H_7    1 C_7
CONECT      H_8    1 C_8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H1     1 N_2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    D2G             26
HETNAM     D2G N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
FORMUL      D2G    C11 H12 N2 O1

RESIDUE   D2P     12
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   CL1  H3
CONECT      C4     4 C3   CL5 H4C1 H4C2
CONECT      CL5    1 C4
CONECT      CL1    1 C3
CONECT      H1     1 O1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
END   
HET    D2P             12
HETNAM     D2P (2S)-2,3-DICHLOROPROPAN-1-OL
FORMUL      D2P    C3 H6 Cl2 O1

RESIDUE    D3     54
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1A  H1'
CONECT      N1A    3 C1'  C2A  C5A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  C1B
CONECT      C5A    3 N1A  C4A  H5A
CONECT      C1B    3 C4A  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  N
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      N      3 C3B  C    HN
CONECT      C      3 N    O    C1C
CONECT      O      1 C
CONECT      C1C    3 C    C2C  C6C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 C3C  C5C  H4C
CONECT      C5C    3 C4C  C6C  H5C
CONECT      C6C    3 C1C  C5C  H6C
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H2A    1 C2A
CONECT      H5A    1 C5A
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      HN     1 N
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
END   
HET    D3              54
HETNAM     D3  1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-4-(3-BENZAMIDO)PHENYLI
HETNAM   2 D3  MIDAZOLE
FORMUL      D3     C21 H22 N3 O7 P1

RESIDUE   D31     62
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C6   C10  H3
CONECT      C6     4 C3   C7   H61  H62
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   C20
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C3   C9  H101 H102
CONECT      C20    4 N8   C21 H201 H202
CONECT      C21    3 C20  N24  O53
CONECT      N24    3 C21  C25  H24
CONECT      C25    3 N24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 C25  C29  C33
CONECT      C31    3 C29  C32  N55
CONECT      C32    3 C31  C33  C35
CONECT      C33    3 C30  C32  O54
CONECT      N34    3 C35  N55  H34
CONECT      C35    3 C32  N34  C36
CONECT      C36    4 C35  C37  C41  H36
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C36  C40 H411 H412
CONECT      O53    1 C21
CONECT      O54    1 C33
CONECT      N55    2 C31  N34
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H24    1 N24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 N34
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
END   
HET    D31             62
HETSYN     D31 DIN-101312
HETNAM     D31 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO
HETNAM   2 D31 -2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE
FORMUL      D31    C24 H31 N5 O2

RESIDUE   D34     63
CONECT      C7     4 N2   N1   C4   H77
CONECT      N2     3 C7   C8   HN2
CONECT      N1     3 C7   HN1 HN2A
CONECT      C8     4 N2   C9   C11  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  H01  H02
CONECT      C11    4 C8   C10  H11  H12
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   O1   CB
CONECT      O1     2 CA   CA'
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 O1   CB'  C1'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N2'  N1'  H7B
CONECT      N2'    3 C7'  C8' HN2'
CONECT      N1'    3 C7' HN'1 HN'2
CONECT      C8'    4 N2'  C9'  CBX  H8'
CONECT      C9'    4 C8'  CAX H9'1 H9'2
CONECT      CAX    4 C9'  CBX H0'1 H0'2
CONECT      CBX    4 C8'  CAX H1'1 H1'2
CONECT      H77    1 C7
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT     HN2A    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H01    1 C10
CONECT      H02    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7B    1 C7'
CONECT     HN2'    1 N2'
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N1'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H0'1    1 CAX
CONECT     H0'2    1 CAX
CONECT     H1'1    1 CBX
CONECT     H1'2    1 CBX
END   
HET    D34             63
HETNAM     D34 2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      D34    C26 H32 N4 O1

RESIDUE   D35     75
CONECT      C7     4 N2   N1   C4   H77
CONECT      N2     3 C7   C8   HN2
CONECT      N1     3 C7   HN1 HN2A
CONECT      C8     4 N2   C9   C13  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  H01  H02
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C8   C12  H31  H32
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   O1   CB
CONECT      O1     2 CA   CA'
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 O1   CB'  C1'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N2'  N1'  H7B
CONECT      N2'    3 C7'  C8' HN2'
CONECT      N1'    3 C7' HN'1 HN'2
CONECT      C8'    4 N2'  C9'  CDX  H8'
CONECT      C9'    4 C8'  CAX H9'1 H9'2
CONECT      CAX    4 C9'  CBX H0'1 H0'2
CONECT      CBX    4 CAX  CCX H1'1 H1'2
CONECT      CCX    4 CBX  CDX H2'1 H2'2
CONECT      CDX    4 C8'  CCX H3'1 H3'2
CONECT      H77    1 C7
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT     HN2A    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H01    1 C10
CONECT      H02    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H31    1 C13
CONECT      H32    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7B    1 C7'
CONECT     HN2'    1 N2'
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N1'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H0'1    1 CAX
CONECT     H0'2    1 CAX
CONECT     H1'1    1 CBX
CONECT     H1'2    1 CBX
CONECT     H2'1    1 CCX
CONECT     H2'2    1 CCX
CONECT     H3'1    1 CDX
CONECT     H3'2    1 CDX
END   
HET    D35             75
HETNAM     D35 2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      D35    C30 H40 N4 O1

RESIDUE   D3F     35
CONECT      C1     3 C2   C6   CL2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C5   S1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   H71  H72  H73
CONECT      S1     4 C4   O1   O2   C8
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C8     3 S1   C9   C13
CONECT      C9     3 C8   C10  N2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  N1
CONECT      N1     3 C13  O3   O4
CONECT      O3     1 N1
CONECT      O4     1 N1
CONECT      C14    4 C11  F1   F2   F3
CONECT      F1     1 C14
CONECT      F2     1 C14
CONECT      F3     1 C14
CONECT      N2     3 C9   O5   O6
CONECT      O5     1 N2
CONECT      O6     1 N2
CONECT      CL1    1 C3
CONECT      CL2    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
END   
HET    D3F             35
HETSYN     D3F 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5
HETSYN   2 D3F -(TRIFLUOROMETHYL) BENZENE
HETNAM     D3F 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5
HETNAM   2 D3F -(TRIFLUOROMETHYL)BENZENE
FORMUL      D3F    C14 H7 Cl2 F3 N2 O6 S1

RESIDUE   D3G     23
CONECT      C_1    3 C_2  C_5  H_1
CONECT      C_2    3 C_1  C_3  H_2
CONECT      C_3    3 C_2  N_1  H_3
CONECT      N_1    2 C_3  C_4
CONECT      C_4    3 N_1  C_5  H_4
CONECT      C_5    3 C_1  C_4  C_6
CONECT      C_6    3 C_5  C_7  O_1
CONECT      C_7    3 C_6  C_8  H_7
CONECT      C_8    3 C_7  C_9  H_8
CONECT      C_9    3 C_8  O_1  C10
CONECT      O_1    2 C_6  C_9
CONECT      C10    4 C_9  N_2 H101 H102
CONECT      N_2    3 C10 H_21 H_22
CONECT      H_1    1 C_1
CONECT      H_2    1 C_2
CONECT      H_3    1 C_3
CONECT      H_4    1 C_4
CONECT      H_7    1 C_7
CONECT      H_8    1 C_8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H_21    1 N_2
CONECT     H_22    1 N_2
END   
HET    D3G             23
HETNAM     D3G (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
FORMUL      D3G    C10 H10 N2 O1

RESIDUE   D3P     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   H5
CONECT      C6     3 C1   C5   H6
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H5     1 O5
CONECT      H6     1 C6
CONECT      HXT    1 OXT
END   
HET    D3P             22
HETNAM     D3P (2R)-AMINO(3,5-DIHYDROXYPHENYL)ACETIC ACID
FORMUL      D3P    C8 H9 N1 O4

RESIDUE   D3T     45
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG   HO1
CONECT      O3G    2 PG  HOG3
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT     HOB2    1 O2B
xxCONECT     HOG3    1 O3G
xxCONECT      HO1    1 O2G
END   
HET    D3T             45
HETNAM     D3T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
FORMUL      D3T    C10 H17 N2 O13 P3

RESIDUE   D42     54
CONECT      C1     4 C2   N6   H11  H12
CONECT      C2     4 C1   N3  H21A  H22
CONECT      N3     3 C2   C4   N19
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C1   C5   C15
CONECT      C15    4 N6  H151 H152 H153
CONECT      N19    3 N3   C20  H19
CONECT      C20    3 N19  N21  O47
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C22  C26  C33
CONECT      C31    3 C26  C32  N34
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C27  C32  O50
CONECT      N34    2 C31  N35
CONECT      N35    3 N34  C36  H35
CONECT      C36    3 C32  N35  C37
CONECT      C37    3 C36  S38  C41
CONECT      S38    2 C37  C39
CONECT      C39    3 S38  N40  C46
CONECT      N40    2 C39  C41
CONECT      C41    3 C37  N40  C42
CONECT      C42    4 C41 H421 H422 H423
CONECT      C46    4 C39 H461 H462 H463
CONECT      O47    1 C20
CONECT      O50    1 C33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H19    1 N19
CONECT      H21    1 N21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H35    1 N35
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
END   
HET    D42             54
HETSYN     D42 DPH-042562
HETNAM     D42 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO
HETNAM   2 D42 [1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA
FORMUL      D42    C21 H23 N7 O2 S1

RESIDUE   D4D     38
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  H2AO
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  H1BO
CONECT      O2B    1 PB
CONECT      O3B    2 PB  H3BO
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C3'    3 C4'  C2' H3'C
CONECT      C2'    3 C3'  C1' H2'C
CONECT      C1'    4 O4'  C2'  N1  H1'C
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H66
xxCONECT     H2AO    1 O2A
xxCONECT     H1BO    1 O1B
xxCONECT     H3BO    1 O3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H3'C    1 C3'
CONECT     H2'C    1 C2'
CONECT     H1'C    1 C1'
CONECT      HN3    1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H66    1 C6
END   
HET    D4D             38
HETNAM     D4D 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-DIPHOSPHATE
FORMUL      D4D    C10 H14 N2 O10 P2

RESIDUE   D4G     22
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   N_1  H2
CONECT      N_1    2 C2   C1
CONECT      C1     3 N_1  C5   H1
CONECT      C5     3 C1   C4   H5
CONECT      C4     3 C3   C5   S_1
CONECT      S_1    2 C4   S_2
CONECT      S_2    2 S_1  C6
CONECT      C6     3 S_2  C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N_2  H8
CONECT      N_2    2 C8   C9
CONECT      C9     3 N_2  C10  H9
CONECT      C10    3 C6   C9   H10
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    D4G             22
HETNAM     D4G 4,4'-DIPYRIDYL DISULFIDE
FORMUL      D4G    C10 H8 N2 S2

RESIDUE   D4M     33
CONECT      OP2    2 P   HOP2
CONECT      P      4 OP2  OP1  OP3  O5'
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H3     1 N3
END   
HET    D4M             33
HETSYN     D4M 2',3'-DIDEOXY-2',3-DIDEHYDROTHYMIDINE 5'-MONOPHOSPHATE,
HETSYN   2 D4M  2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-MONOPHOSPHATE
HETNAM     D4M [(5R)-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-
HETNAM   2 D4M YL)-2,5-DIHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      D4M    C10 H13 N2 O7 P1

RESIDUE   D4P     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HXT    1 OXT
END   
HET    D4P             21
HETNAM     D4P (2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID
FORMUL      D4P    C8 H9 N1 O3

RESIDUE   D4T     43
CONECT      PC     4 O1C  O2C  O3C  O7'
CONECT      O1C    2 PC  H1CO
CONECT      O2C    2 PC  H2CO
CONECT      O3C    1 PC
CONECT      O7'    2 PC   PB
CONECT      PB     4 O7'  O1B  O2B  O6'
CONECT      O1B    1 PB
CONECT      O2B    2 PB  H2BO
CONECT      O6'    2 PB   PA
CONECT      PA     4 O6'  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  H2AO
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2' H1'C
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H66
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5  HCA1 HCA2 HCA3
CONECT      C2'    3 C1'  C3' H2'C
CONECT      C3'    3 C4'  C2' H3'C
xxCONECT     H1CO    1 O1C
xxCONECT     H2CO    1 O2C
xxCONECT     H2BO    1 O2B
xxCONECT     H2AO    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H1'C    1 C1'
CONECT      H66    1 C6
CONECT      HN3    1 N3
CONECT     HCA1    1 C5A
CONECT     HCA2    1 C5A
CONECT     HCA3    1 C5A
CONECT     H2'C    1 C2'
CONECT     H3'C    1 C3'
END   
HET    D4T             43
HETNAM     D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE
FORMUL      D4T    C10 H15 N2 O13 P3

RESIDUE   D5G     49
CONECT      CAK    3 CAI  CAV  HAK
CONECT      CAI    3 CAK  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAL  HAJ
CONECT      CAL    3 CAJ  CAV  HAL
CONECT      CAV    3 CAK  CAL  NAP
CONECT      NAP    3 CAV  CAU  HAP
CONECT      CAU    3 NAP  SAG  N
CONECT      SAG    1 CAU
CONECT      N      3 CAU  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      C      3 CA   O    NAQ
CONECT      O      1 C
CONECT      NAQ    3 C    CAZ  HAQ
CONECT      CAZ    4 NAQ  CAX  CAN  HAZ
CONECT      CAX    4 CAZ  OAF HAX1 HAX2
CONECT      OAF    2 CAX  CAM
CONECT      CAN    4 CAZ  CAM HAN1 HAN2
CONECT      CAM    4 OAF  CAN  OAE  HAM
CONECT      OAE    2 CAM  HAE
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAP    1 NAP
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HAQ    1 NAQ
CONECT      HAZ    1 CAZ
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAM    1 CAM
CONECT      HAE    1 OAE
END   
HET    D5G             49
HETSYN     D5G SNJ-1715
HETNAM     D5G (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO
HETNAM   2 D5G -2-HYDROXY-3-FURANYL)PENTANAMIDE
FORMUL      D5G    C17 H25 N3 O3 S1

RESIDUE   D5M     36
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H1
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      P      4 O5'  O1P  O3P  O2P
CONECT      O1P    1 P
CONECT      O3P    2 P    H3P
CONECT      O2P    2 P    H2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1     1 C3'
CONECT      H3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
END   
HET    D5M             36
HETNAM     D5M 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      D5M    C10 H14 N5 O6 P1

RESIDUE   D6G     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    D6G             28
HETNAM     D6G 2-DEOXY-GLUCOSE-6-PHOSPHATE
FORMUL      D6G    C6 H13 O8 P1

RESIDUE   D6P     30
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   C7   H6
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      C7     3 C6   P    H7
CONECT      P      4 C7   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H7     1 C7
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    D6P             30
HETSYN     D6P 2-DEOXY-D-GLUCITOL 6-(E)-VINYLHOMOPHOSPHONATE
HETNAM     D6P (3,4,5,7-TETRAHYDROXY-HEPT-1-ENYL)-PHOSPHONIC ACID
FORMUL      D6P    C7 H15 O7 P1

RESIDUE   D76     59
CONECT      CZ7    4 NZ2 HZ71 HZ72 HZ73
CONECT      NZ2    3 CZ7  CZ3  CZ4
CONECT      CZ3    4 NZ2  CZ2 HZ31 HZ32
CONECT      CZ4    4 NZ2  CZ5 HZ41 HZ42
CONECT      CZ5    4 CZ4  CZ6 HZ51 HZ52
CONECT      CZ6    3 CZ5  CZ2  NZ1
CONECT      CZ2    3 CZ3  CZ6  SZ1
CONECT      NZ1    2 CZ6  CZ1
CONECT      CZ1    3 NZ1  SZ1  CC1
CONECT      SZ1    2 CZ2  CZ1
CONECT      CC1    3 CZ1  OC1  NP2
CONECT      OC1    1 CC1
CONECT      NP2    3 CC1  CP3  CP2
CONECT      CP3    4 NP2  CP4 HP31 HP32
CONECT      CP4    4 CP3  NP1 HP41 HP42
CONECT      CP2    4 NP2  CC2  CP1  HP2
CONECT      CC2    3 CP2  OC2  NC2
CONECT      OC2    1 CC2
CONECT      NC2    3 CC2 HC21 HC22
CONECT      CP1    4 CP2  NP1 HP11 HP12
CONECT      NP1    3 CP4  CP1  S1
CONECT      S1     4 NP1  O1   O2   CN1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      CN1    3 S1   CN2  C10
CONECT      CN2    3 CN1  CN3  HN2
CONECT      CN3    3 CN2  CN4  HN3
CONECT      CN4    3 CN3  CN5  CN9
CONECT      CN5    3 CN4  CN6  HN5
CONECT      CN9    3 CN4  C10  CN8
CONECT      C10    3 CN1  CN9  H10
CONECT      CN8    3 CN9  CN7  HN8
CONECT      CN7    3 CN8  CN6  HN7
CONECT      CN6    3 CN5  CN7  CL1
CONECT      CL1    1 CN6
CONECT     HZ71    1 CZ7
CONECT     HZ72    1 CZ7
CONECT     HZ73    1 CZ7
CONECT     HZ31    1 CZ3
CONECT     HZ32    1 CZ3
CONECT     HZ41    1 CZ4
CONECT     HZ42    1 CZ4
CONECT     HZ51    1 CZ5
CONECT     HZ52    1 CZ5
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP2    1 CP2
CONECT     HC21    1 NC2
CONECT     HC22    1 NC2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT      HN2    1 CN2
CONECT      HN3    1 CN3
CONECT      HN5    1 CN5
CONECT      H10    1 C10
CONECT      HN8    1 CN8
CONECT      HN7    1 CN7
END   
HET    D76             59
HETSYN     D76 1-[6-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2-
HETSYN   2 D76 YL] CARBONYL-2-CARBAMOYL-4-(6-CHLORONAPHTH-2-YLSULPHONY
HETSYN   3 D76 L)PIPERAZINE
HETNAM     D76 (2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4,5
HETNAM   2 D76 ,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONY
HETNAM   3 D76 L]PIPERAZINE-2-CARBOXAMIDE
FORMUL      D76    C23 H24 Cl1 N5 O4 S2

RESIDUE   D7G     72
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C3   HN1
CONECT      C3     4 N1   C4   C5   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C3   C4   H51  H52
CONECT      C6     4 C1   N2   C19  H6
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   O3   C8
CONECT      O3     1 C7
CONECT      C8     4 C7   N3   C15  H8
CONECT      N3     3 C8   C9   HN3
CONECT      C9     3 N3   O4   O5
CONECT      O4     1 C9
CONECT      O5     2 C9   C10
CONECT      C10    4 O5   C11 H101 H102
CONECT      C11    4 C10  O6  H111 H112
CONECT      O6     2 C11  C12
CONECT      C12    4 O6   C13 H121 H122
CONECT      C13    4 C12  O7  H131 H132
CONECT      O7     2 C13  C14
CONECT      C14    4 O7  H141 H142 H143
CONECT      C15    4 C8   C16 H151 H152
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C6   C20 H191 H192
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      HN3    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    D7G             72
HETSYN     D7G SNJ-1945
HETNAM     D7G ((1S)-1-((((1S)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2,3-DIOXO
HETNAM   2 D7G PROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC ACID 5-ME
HETNAM   3 D7G THOXY-3-OXAPENTYL ESTER
FORMUL      D7G    C25 H37 N3 O7

RESIDUE   D7P     51
CONECT      N1'    3 C   H1'1 H1'2
CONECT      N'     3 CA' HN'1 HN'2
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 CA'  O'   N
CONECT      O'     1 C'
CONECT      CB'    4 CA'  CG' HB'1 HB'2
CONECT      CG'    3 CB'  CD1  CD2
CONECT      CD1    3 CG'  CE1  HD1
CONECT      CE1    3 CD1  CZ'  HE1
CONECT      CZ'    3 CE1  CE2  HZ'
CONECT      CE2    3 CZ'  CD2  HE2
CONECT      CD2    3 CG'  CE2  HD2
CONECT      N      3 C'   CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 N1'  CA   O
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE  HD1A HD2A
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   NO   HH1
CONECT      NH2    2 CZ   HH2
CONECT      NO     3 NH1  O2   O3
CONECT      O2     2 NO   HO2
CONECT      O3     2 NO   HO3
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HN'1    1 N'
CONECT     HN'2    1 N'
CONECT      HA'    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ'    1 CZ'
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD1A    1 CD
CONECT     HD2A    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT      HH2    1 NH2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    D7P             51
HETSYN     D7P D-PHENYLALANINE-D-NITROARGININE AMIDE
HETNAM     D7P D-PHENYLALANYL-N~5~-[(2,2-DIHYDROXYHYDRAZINO)(IMINO)MET
HETNAM   2 D7P HYL]-D-ORNITHINAMIDE
FORMUL      D7P    C15 H25 N7 O4

RESIDUE   D91     64
CONECT      C18    4 C19  N17  C7   H18
CONECT      C19    4 C18  N12 H191 H192
CONECT      N17    3 C18  C16  C20
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C16  N12 H151 H152
CONECT      N12    3 C19  C15  S11
CONECT      S11    4 N12  O13  O14  C8
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C8     3 S11  C9   N7
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C9   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   CL   C1
CONECT      CL     1 C6
CONECT      C3     3 C4   N7   C2
CONECT      N7     3 C8   C3   HN7
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      C20    3 N17  O22  C21
CONECT      O22    1 C20
CONECT      C21    3 C20  N23  N27
CONECT      N23    2 C21  C24
CONECT      C24    3 N23  C25  H24
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 C21  C26
CONECT      C28    3 C25  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  N31  H30
CONECT      N31    2 C30  C32
CONECT      C32    3 N31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C7     4 C18  C10  H71  H72
CONECT      C10    4 C7   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    D91             64
HETSYN     D91 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[
HETSYN   2 D91 [5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE
HETNAM     D91 5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-Y
HETNAM   2 D91 L)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE
FORMUL      D91    C26 H27 Cl1 N6 O3 S1

RESIDUE   D9G     52
CONECT      CAC    4 CAD HAC1 HAC2 HAC3
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  NAO HAN1 HAN2
CONECT      NAO    4 CAN  CAS  CAA  CAP
CONECT      CAS    4 NAO HAS1 HAS2 HAS3
CONECT      CAA    4 NAO HAA1 HAA2 HAA3
CONECT      CAP    4 NAO  CAQ HAP1 HAP2
CONECT      CAQ    3 CAP  OAB  OAR
CONECT      OAB    1 CAQ
CONECT      OAR    1 CAQ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
END   
HET    D9G             52
HETNAM     D9G N-DODECYL-N,N-DIMETHYLGLYCINATE
FORMUL      D9G    C16 H33 N1 O2

RESIDUE    DA     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    DA              36
HETNAM     DA  2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      DA     C10 H14 N5 O6 P1

RESIDUE   DA1     15
CONECT      N1     2 C7   C4
CONECT      C7     3 N1   N2   C2
CONECT      N2     3 C7  HN21 HN22
CONECT      C2     3 C7   C3   H2
CONECT      C3     3 C2   C5   H3
CONECT      C5     3 C3   N3   C4
CONECT      N3     3 C5  HN31 HN32
CONECT      C4     3 N1   C5   H4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H4     1 C4
END   
HET    DA1             15
HETNAM     DA1 PYRIDINE-2,5-DIAMINE
FORMUL      DA1    C5 H7 N3

RESIDUE   DA2     32
CONECT      C1     4 NH1 HC11 HC12 HC13
CONECT      C2     4 NH1 HC21 HC22 HC23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ  HNH2
CONECT      NH1    3 C1   C2   CZ
CONECT      C      3 CA   OA1  OA2
CONECT      OA1    1 C
CONECT      OA2    2 C   HOA2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC23    1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HNE    1 NE
CONECT     HNH2    1 NH2
CONECT     HOA2    1 OA2
END   
HET    DA2             32
HETSYN     DA2 ADMA
HETNAM     DA2 NG,NG-DIMETHYL-L-ARGININE
FORMUL      DA2    C8 H18 N4 O2

RESIDUE   DA3     24
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C1   C3   H2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 N2   C4
CONECT      O4     1 C7
CONECT      N2     2 O3   C6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 O3   C3   C5   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 N2   C5   C7
CONECT      C7     3 O4   C6   O5
CONECT      O5     2 C7   HO5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO5    1 O5
END   
HET    DA3             24
HETNAM     DA3 (2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPAN
HETNAM   2 DA3 OIC ACID
FORMUL      DA3    C7 H10 N2 O5

RESIDUE   DA5     45
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  BR
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 N9   C11  C13
CONECT      N9     4 C9  HN91 HN92 HN93
CONECT      N10    3 C12  C14  H10
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      BR     1 C5
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2 HND1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN93    1 N9
CONECT      H10    1 N10
CONECT     HND1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    DA5             45
HETSYN     DA5 5BR20686
HETNAM     DA5 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOX
HETNAM   2 DA5 AMIDE
FORMUL      DA5    C18 H21 Br1 N4 O1 2+

RESIDUE   DA6     45
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   BR
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 N9   C11  C13
CONECT      N9     4 C9  HN91 HN92 HN93
CONECT      N10    3 C12  C14  H10
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      BR     1 C6
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2 HND1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN93    1 N9
CONECT      H10    1 N10
CONECT     HND1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    DA6             45
HETSYN     DA6 6BR20686
HETNAM     DA6 6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOX
HETNAM   2 DA6 AMIDE
FORMUL      DA6    C18 H21 Br1 N4 O1 2+

RESIDUE   DA7     43
CONECT      C8     3 C7   C13  H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   F    C14
CONECT      F      1 C5
CONECT      N10    2 C14  C12
CONECT      C4     3 C3   C12  C15
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C11  H1
CONECT      C13    3 C8   C14  C9
CONECT      C14    3 C5   N10  C13
CONECT      C12    3 N10  C4   C11
CONECT      C11    3 C1   C12  C9
CONECT      C9     3 C13  C11  N9
CONECT      N9     3 C9  HN91 HN92
CONECT      C15    3 C4   O15  N16
CONECT      O15    1 C15
CONECT      N16    3 C15  C17  H16
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  C21
CONECT      C20    4 N19 H201 H202 H203
CONECT      C21    4 N19 H211 H212 H213
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H16    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    DA7             43
HETNAM     DA7 5-FLUORO-9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-C
HETNAM   2 DA7 ARBOXAMIDE
FORMUL      DA7    C18 H19 F1 N4 O1

RESIDUE   DAA     39
CONECT      CA     4 C    CB  HCA1 HCA2
CONECT      C      3 CA   OI1  OI2
CONECT      OI1    1 C
CONECT      OI2    2 C    HI2
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   CE  HCD1 HCD2
CONECT      CE     4 CD   CZ  HCE1 HCE2
CONECT      CZ     4 CE   CH   N1   HCZ
CONECT      CH     4 CZ   CS   N2   HCH
CONECT      CS     4 CH  HCS1 HCS2 HCS3
CONECT      N1     3 CZ   CN1  HN1
CONECT      CN1    3 N1   O11  O12
CONECT      O11    2 CN1  AL
CONECT      O12    1 CN1
CONECT      N2     3 CH  HN21 HN22
CONECT      AL     4 O11  F1   F2   F3
CONECT      F1     1 AL
CONECT      F2     1 AL
CONECT      F3     1 AL
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT      HI2    1 OI2
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT      HCZ    1 CZ
CONECT      HCH    1 CH
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT     HCS3    1 CS
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    DAA             39
HETNAM     DAA 8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUO
HETNAM   2 DAA RIDE
FORMUL      DAA    C10 H19 Al1 F3 N2 O4 1-

RESIDUE   DAB     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   ND   HG2  HG3
CONECT      ND     3 CG   HD1  HD2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 ND
CONECT      HD2    1 ND
CONECT      HXT    1 OXT
END   
HET    DAB             18
HETNAM     DAB 2,4-DIAMINOBUTYRIC ACID
FORMUL      DAB    C4 H10 N2 O2

RESIDUE   DAC     43
CONECT      C1     3 O1   C2   S
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      S      2 C1   C1'
CONECT      C1'    4 S    C2' H1'1 H1'2
CONECT      C2'    4 C1'  N3' H2'1 H2'2
CONECT      N3'    3 C2'  C4'  HN'
CONECT      C4'    3 N3'  O4'  C5'
CONECT      O4'    1 C4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      HN'    1 N3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    DAC             43
HETNAM     DAC 2-DECENOYL N-ACETYL CYSTEAMINE
FORMUL      DAC    C14 H25 N1 O2 S1

RESIDUE   DAD     45
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    DAD             45
HETNAM     DAD 2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE
FORMUL      DAD    C10 H16 N5 O11 P3

RESIDUE   DAE     38
CONECT      BE     4 F1   F2   F3   OB3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      PB     4 OB1  OB2  OB3  OA3
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB3    2 BE   PB
CONECT      OA3    2 PB   PA
CONECT      PA     4 OA3  OA1  OA2  OE2
CONECT      OA1    2 PA  HOA2
CONECT      OA2    1 PA
CONECT      OE2    2 PA   CA1
CONECT      NA3    3 CA2  C1  HNA1
CONECT      CA2    4 NA3  CA1 HA21 HA22
CONECT      CA1    4 OE2  CA2 HA11 HA12
CONECT      C1     3 NA3  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   N4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   N2
CONECT      N4     3 C4   O4A  O4B
CONECT      O4A    1 N4
CONECT      O4B    1 N4
CONECT      N2     3 C2   O2A  O2B
CONECT      O2A    1 N2
CONECT      O2B    1 N2
xxCONECT     HOB2    1 OB2
xxCONECT     HOA2    1 OA1
CONECT     HNA1    1 NA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
END   
HET    DAE             38
HETNAM     DAE O,P-DINITROPHENYL AMINOETHYLDIPHOSPHATE-BERYLLIUM TRIFL
HETNAM   2 DAE UORIDE
FORMUL      DAE    C8 H10 Be1 F3 N3 O11 P2 1-

RESIDUE   DAF     44
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      N4     3 C4   C1H  HN4
CONECT      C1H    4 N4   C2H  C6H  H1H
CONECT      C2H    4 C1H  C3H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    3 C4H  C6H  C7H
CONECT      C6H    3 C1H  C5H  H6H
CONECT      C7H    4 C5H  O7H H7H1 H7H2
CONECT      O2H    2 C2H HO2'
CONECT      O3H    2 C3H HO3'
CONECT      O4H    2 C4H HO4'
CONECT      O7H    2 C7H  HO7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HN4    1 N4
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H6H    1 C6H
CONECT     H7H1    1 C7H
CONECT     H7H2    1 C7H
CONECT     HO2'    1 O2H
CONECT     HO3'    1 O3H
CONECT     HO4'    1 O4H
CONECT      HO7    1 O7H
END   
HET    DAF             44
HETNAM     DAF 1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX-
HETNAM   2 DAF 5-ENYL)AMINO)FRUCTOSE
FORMUL      DAF    C13 H23 N1 O7

RESIDUE   DAG     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      N4     3 C4  HN41 HN42
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    DAG             24
HETNAM     DAG 4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRANOSIDE
FORMUL      DAG    C6 H13 N1 O4

RESIDUE   DAH     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   OE2
CONECT      CZ     3 CE1  CE2  OZ
CONECT      OE2    2 CE2  HE2
CONECT      OZ     2 CZ   HZ
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 OE2
CONECT      HZ     1 OZ
CONECT      HXT    1 OXT
END   
HET    DAH             25
HETNAM     DAH 3,4-DIHYDROXYPHENYLALANINE
FORMUL      DAH    C9 H11 N1 O4

RESIDUE   DAI     53
CONECT      O23    1 C24
CONECT      C24    3 O23  C28  N25
CONECT      C28    4 C24  C13  C27  H28
CONECT      C13    4 C28  C15  C12  H13
CONECT      C15    3 C13  C16  C14
CONECT      C16    3 C15  C17  C10
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C14  H19
CONECT      C14    3 C15  C19  H14
CONECT      C12    3 C13  C11  C6
CONECT      C11    3 C12  C9   C10
CONECT      C9     3 C11  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C12  C7   H6
CONECT      C27    4 C28  C10  C26  H27
CONECT      C10    4 C16  C11  C27  C5
CONECT      C5     4 C10  O4   H51  H52
CONECT      O4     2 C5   HO4
CONECT      C26    3 C27  O22  N25
CONECT      O22    1 C26
CONECT      N25    3 C24  C26  C21
CONECT      C21    4 N25  C20 H211 H212
CONECT      C20    4 C21  C3  H201 H202
CONECT      C3     4 C20  C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   H11  H12 H13A
CONECT      H28    1 C28
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H27    1 C27
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO4    1 O4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
END   
HET    DAI             53
HETSYN     DAI (11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-A
HETSYN   2 DAI ZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE
HETNAM     DAI (3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO
HETNAM   2 DAI -4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3(2H)-DIONE
FORMUL      DAI    C24 H25 N1 O3

RESIDUE   DAJ     34
CONECT      C1     4 C2   C4   H11  H12
CONECT      C2     4 C1   N1   C3   H2
CONECT      N1     4 C2   HN1  HN2  HN3
CONECT      C3     4 C2   N2   H31  H32
CONECT      N2     3 C3   C4   C12
CONECT      C4     3 C1   N2   C9
CONECT      C12    3 N2   C11  C5
CONECT      C11    3 C12  C8   C9
CONECT      O1     1 C5
CONECT      C5     3 C12  O1   C6
CONECT      C6     3 C5   C13  C7
CONECT      C13    4 C6  H131 H132 H133
CONECT      C7     3 C6   N3   C8
CONECT      N3     3 C7   HN4  HN5
CONECT      O2     1 C8
CONECT      C8     3 C11  C7   O2
CONECT      C9     3 C4   C11  C10
CONECT      C10    4 C9  H101 H102 H103
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N1
CONECT      HN3    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN4    1 N3
CONECT      HN5    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    DAJ             34
HETNAM     DAJ DECARBAMOYL-2,7-DIAMINOMITOSENE
FORMUL      DAJ    C13 H16 N3 O2 1+

RESIDUE   DAK    108
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3  H22A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H81
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4' H1'1
CONECT      C2'    4 C1'  O2'  C3' H2'1
CONECT      O2'    2 C2' HO21
CONECT      C3'    4 C2'  O3'  C4' H3'1
CONECT      O3'    2 C3'  P3
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      C4'    4 C3'  O4'  C5' H4'1
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CP9
CONECT      CP8    4 CP9  CPA  CPB  CP7
CONECT      CP9    4 O7   CP8 HP91 HP92
CONECT      CPA    4 CP8 HPA1 HPA2 HPA3
CONECT      CPB    4 CP8 HPB1 HPB2 HPB3
CONECT      CP7    4 CP8  OP3  CP6 HP71
CONECT      OP3    2 CP7 HO31
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5 HN21
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2 HN11
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CD1
CONECT      CD7    3 CD6  CD8  ND1
CONECT      CD6    3 CD7  CD5 HD61
CONECT      CD5    3 CD6  CD4 HD51
CONECT      CD4    3 CD5  CD9  CD3
CONECT      CD9    3 CD4  CD8 HD91
CONECT      CD8    3 CD7  CD9 HD81
CONECT      ND1    3 CD7  CDA  CDB
CONECT      CDA    4 ND1 HDA1 HDA2 HDA3
CONECT      CDB    4 ND1 HDB1 HDB2 HDB3
CONECT      CD3    3 CD4  CD2 HD31
CONECT      CD2    3 CD3  CD1 HD21
CONECT      CD1    3 S    CD2  OD1
CONECT      OD1    1 CD1
CONECT     H22A    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H81    1 C8
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     HO21    1 O2'
CONECT     H3'1    1 C3'
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     H4'1    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HPA1    1 CPA
CONECT     HPA2    1 CPA
CONECT     HPA3    1 CPA
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT     HPB3    1 CPB
CONECT     HP71    1 CP7
CONECT     HO31    1 OP3
CONECT     HN21    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HN11    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HD61    1 CD6
CONECT     HD51    1 CD5
CONECT     HD91    1 CD9
CONECT     HD81    1 CD8
CONECT     HDA1    1 CDA
CONECT     HDA2    1 CDA
CONECT     HDA3    1 CDA
CONECT     HDB1    1 CDB
CONECT     HDB2    1 CDB
CONECT     HDB3    1 CDB
CONECT     HD31    1 CD3
CONECT     HD21    1 CD2
END   
HET    DAK            108
HETNAM     DAK 4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA
FORMUL      DAK    C32 H47 N8 O17 P3 S1

RESIDUE   DAL     13
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    DAL             13
HETNAM     DAL D-ALANINE
FORMUL      DAL    C3 H7 N1 O2

RESIDUE   DAM     14
CONECT      N      3 CM   CA   H
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      CA     3 N    CB   C
CONECT      CB     3 CA   HB1  HB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXT    1 OXT
END   
HET    DAM             14
HETNAM     DAM N-METHYL-ALPHA-BETA-DEHYDROALANINE
FORMUL      DAM    C4 H7 N1 O2

RESIDUE   DAN     37
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    DAN             37
HETNAM     DAN 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
FORMUL      DAN    C11 H17 N1 O8

RESIDUE   DAO     38
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    DAO             38
HETNAM     DAO LAURIC ACID
FORMUL      DAO    C12 H24 O2

RESIDUE   DAP     36
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   C1'
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    3 C6   N2   N3
CONECT      N2     2 C10  HN2
CONECT      N3     3 C10 HN31 HN32
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C11
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C11    3 C4'  N4   N5
CONECT      N4     2 C11  HN4
CONECT      N5     3 C11 HN51 HN52
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    DAP             36
HETNAM     DAP 6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE
FORMUL      DAP    C16 H15 N5

RESIDUE   DAQ     41
CONECT      BE     4 F1   F2   F3   OB3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      PB     4 OB1  OB2  OB3  OA3
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB3    2 BE   PB
CONECT      OA3    2 PB   PA
CONECT      PA     4 OA3  OA1  OA2  OE2
CONECT      OA1    2 PA  HOA2
CONECT      OA2    1 PA
CONECT      OE2    2 PA   CA1
CONECT      NA3    3 C1   CA3 HNA1
CONECT      CA2    4 CA1  CA3 HA21 HA22
CONECT      CA1    4 OE2  CA2 HA11 HA12
CONECT      C1     3 NA3  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   N4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   N2
CONECT      N4     3 C4   O4A  O4B
CONECT      O4A    1 N4
CONECT      O4B    1 N4
CONECT      N2     3 C2   O2A  O2B
CONECT      O2A    1 N2
CONECT      O2B    1 N2
CONECT      CA3    4 NA3  CA2 HA31 HA32
xxCONECT     HOB2    1 OB2
xxCONECT     HOA2    1 OA1
CONECT     HNA1    1 NA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
END   
HET    DAQ             41
HETNAM     DAQ O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM TRIF
HETNAM   2 DAQ LUORIDE
FORMUL      DAQ    C9 H12 Be1 F3 N3 O11 P2

RESIDUE   DAR     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    DAR             27
HETNAM     DAR D-ARGININE
FORMUL      DAR    C6 H15 N4 O2 1+

RESIDUE   DAS     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    DAS             16
HETNAM     DAS D-ASPARTIC ACID
FORMUL      DAS    C4 H7 N1 O4

RESIDUE   DAT     41
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    DAT             41
HETSYN     DAT DADP
HETNAM     DAT 2'-DEOXYADENOSINE-5'-DIPHOSPHATE
FORMUL      DAT    C10 H15 N5 O9 P2

RESIDUE   DAU     62
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5  HC61 HC62
CONECT      C5     4 C6   O5   C4   HC5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   HC4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   HC3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   HC2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O5   C2   O1   HC1
CONECT      O1     2 C1   P2
CONECT      P2     4 O1   O3P  O4P  OPP
CONECT      O3P    1 P2
CONECT      O4P    2 P2  H4PO
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5,
CONECT      O1P    1 P
CONECT      O2P    2 P   H2PO
CONECT      O5,    2 P    C5,
CONECT      C5,    4 O5,  C4, HC51 HC52
CONECT      C4,    4 C5,  O4,  C3, H4,C
CONECT      O4,    2 C4,  C1,
CONECT      C3,    4 C4,  O3,  C2, H3,C
CONECT      O3,    2 C3, H3,O
CONECT      C2,    4 C3,  C1, HC21 HC22
CONECT      C1,    4 O4,  C2,  N11 H1,C
CONECT      N11    3 C1,  C61  C21
CONECT      C61    3 N11  C51 H61C
CONECT      C51    3 C61  C5A  C41
CONECT      C5A    4 C51 H5A1 H5A2 H5A3
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41 H31N
CONECT      C41    3 C51  N31  O41
CONECT      O41    1 C41
CONECT      HO6    1 O6
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC5    1 C5
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC1    1 C1
xxCONECT     H4PO    1 O4P
xxCONECT     H2PO    1 O2P
CONECT     HC51    1 C5,
CONECT     HC52    1 C5,
CONECT     H4,C    1 C4,
CONECT     H3,C    1 C3,
CONECT     H3,O    1 O3,
CONECT     HC21    1 C2,
CONECT     HC22    1 C2,
CONECT     H1,C    1 C1,
CONECT     H61C    1 C61
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT     H31N    1 N31
END   
HET    DAU             62
HETNAM     DAU 2'DEOXY-THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE
FORMUL      DAU    C16 H26 N2 O16 P2

RESIDUE   DAV     20
CONECT      OT1    2 C   HOT1
CONECT      OT2    1 C
CONECT      CB     4 CG   CA  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     4 CD   HT1  HT2  HT3
CONECT      C      3 OT1  OT2  CA
CONECT      CA     4 CB   C   HCA1 HCA2
CONECT     HOT1    1 OT1
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HT1    1 NE
CONECT      HT2    1 NE
CONECT      HT3    1 NE
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
END   
HET    DAV             20
HETNAM     DAV DELTA-AMINO VALERIC ACID
FORMUL      DAV    C5 H12 N1 O2 1+

RESIDUE   DAX     45
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  BR
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 N9   C11  C13
CONECT      N9     3 C9   H91  H92
CONECT      N10    3 C12  C14  H10
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2  HD1
CONECT      BR     1 C5
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    4 CD3  CD7  CD8  HD2
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 N9
CONECT      H92    1 N9
CONECT      H10    1 N10
CONECT      HD1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT      HD2    1 ND2
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    DAX             45
HETNAM     DAX 5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4-CAR
HETNAM   2 DAX BOXAMIDE
FORMUL      DAX    C18 H21 Br1 N4 O1 2+

RESIDUE   DB0     38
CONECT      CAL    3 CAM  CAS  CAG
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAU  HAN
CONECT      CAU    3 CAN  CAT  HAU
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    3 CAL  CAT  OAR
CONECT      OAR    2 CAS  CAQ
CONECT      CAQ    3 OAR  CAP  CAJ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAP  CAH  HAO
CONECT      CAH    3 CAO  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAQ  CAI  CAK
CONECT      CAK    3 CAJ  CAG  HAK
CONECT      CAG    3 CAL  CAK  CAF
CONECT      CAF    4 CAG  NAB HAF1 HAF2
CONECT      NAB    3 CAF  CAA  CAC
CONECT      CAA    4 NAB HAA1 HAA2 HAA3
CONECT      CAC    4 NAB  CAD HAC1 HAC2
CONECT      CAD    2 CAC  CAE
CONECT      CAE    2 CAD  HAE
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HAE    1 CAE
END   
HET    DB0             38
HETNAM     DB0 N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YN
HETNAM   2 DB0 YLAMINE
FORMUL      DB0    C19 H17 N1 O1

RESIDUE   DB1     18
CONECT      O1     2 C1   HO1
CONECT      O4     2 C4   HO4
CONECT      O7     1 C19
CONECT      N1     3 C19 HN11 HN12
CONECT      C1     3 O1   C4   C16
CONECT      C4     3 O4   C1   C7
CONECT      C7     3 C4   C10  H7
CONECT      C10    3 C7   C13  H10
CONECT      C13    3 C10  C16  H13
CONECT      C16    3 C1   C13  C19
CONECT      C19    3 O7   N1   C16
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
END   
HET    DB1             18
HETSYN     DB1 TRENCAM-3,2-HOPO
HETNAM     DB1 2,3-DIHYDROXYBENZAMIDE
FORMUL      DB1    C7 H7 N1 O3

RESIDUE   DBA     25
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   O1'  H21  H22
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2'    3 C1'  C3'  CM2
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  CM6
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      CM6    4 C6' HM61 HM62 HM63
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O1'    2 C2   C1'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      HO2    1 O2
END   
HET    DBA             25
HETNAM     DBA (2,6-DIMETHYL-PHENOXY)-ACETIC ACID
FORMUL      DBA    C10 H12 O3

RESIDUE   DBD     45
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   C19  H2
CONECT      C3     3 C2   C4   S7
CONECT      C4     3 C3   C5   C9
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      S7     2 C3   C8
CONECT      C8     3 S7   C9   N13
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      N13    3 C8   C14  H13
CONECT      C14    3 N13  C15  O18
CONECT      C15    3 C14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  H17
CONECT      O18    1 C14
CONECT      C19    4 C2   O20 H191 H192
CONECT      O20    2 C19  C21
CONECT      C21    3 O20  C22  N25
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  S24  C29
CONECT      S24    4 C23  N25  O30  O31
CONECT      N25    2 C21  S24
CONECT      C26    3 C22  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C23  C28  H29
CONECT      O30    1 S24
CONECT      O31    1 S24
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H12    1 O12
CONECT      H13    1 N13
xxCONECT      H17    1 O17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    DBD             45
HETNAM     DBD 7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OX
HETNAM   2 DBD ALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXY
HETNAM   3 DBD LIC ACID
FORMUL      DBD    C18 H14 N2 O9 S2

RESIDUE   DBF     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   O
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O      2 C3   C8
CONECT      C7     3 C8   C12  C14
CONECT      C8     3 O    C7   C9
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      O1     1 C13
CONECT      C13    3 C2   O1   O2
CONECT      O2     2 C13  HO2
CONECT      O3     2 C14  HO3
CONECT      C14    3 C7   O3   O4
CONECT      O4     1 C14
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    DBF             27
HETNAM     DBF DIBENZOFURAN-4,6-DICARBOXYLIC ACID
FORMUL      DBF    C14 H8 O5

RESIDUE   DBG     74
CONECT      C22    3 C21  C17  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C22  C18  C16
CONECT      C16    3 C17  O16  C13
CONECT      O16    1 C16
CONECT      C15    3 N15  C14  C10
CONECT      N15    3 C15 H151 H152
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C16  C14  C12
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  N3G
CONECT      N3G    3 C10  PG  HNG3
CONECT      PG     4 N3G  O1G  O2G  N3B
CONECT      O1G    2 PG  HOG1
CONECT      O2G    1 PG
CONECT      N3B    3 PG   PB  HNB3
CONECT      PB     4 N3B  O1B  O2B  O3A
CONECT      O1B    2 PB  HOB1
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA  HOA1
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     HNG3    1 N3G
xxCONECT     HOG1    1 O1G
CONECT     HNB3    1 N3B
xxCONECT     HOB1    1 O1B
xxCONECT     HOA1    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
END   
HET    DBG             74
HETSYN     DBG DABP-GPPNHP
HETNAM     DBG 3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHO
HETNAM   2 DBG SPHONIC ACID-GUANYLATE ESTER
FORMUL      DBG    C23 H27 N8 O13 P3

RESIDUE   DBH     17
CONECT      O17    2 C21 HO17
CONECT      C21    3 O17  O9   C18
CONECT      O9     1 C21
CONECT      C18    3 C21  C15  C3
CONECT      C15    3 C18  C12 HC15
CONECT      C12    3 C15  C9  HC12
CONECT      C3     3 C18  O3   C6
CONECT      O3     2 C3   HO3
CONECT      C6     3 C3   C9   O6
CONECT      C9     3 C12  C6   HC9
CONECT      O6     2 C6   HO6
CONECT     HO17    1 O17
CONECT     HC15    1 C15
CONECT     HC12    1 C12
CONECT      HO3    1 O3
CONECT      HC9    1 C9
CONECT      HO6    1 O6
END   
HET    DBH             17
HETNAM     DBH 2,3-DIHYDROXY-BENZOIC ACID
FORMUL      DBH    C7 H6 O4

RESIDUE   DBI     43
CONECT      P      4 O1P  O2P  O3'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    HO2
CONECT      O3'    2 P    C3'
CONECT      O5'    2 C5'  HO5
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C8   C2
CONECT      C8     3 N1   C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C11  C5
CONECT      C11    4 C6  H111 H112 H113
CONECT      C10    4 C5  H101 H102 H103
CONECT      C5     3 C6   C10  C4
CONECT      C4     3 C5   C9   H4
CONECT      C9     3 C8   C4   N3
CONECT      N3     2 C9   C2
CONECT      C2     3 N1   N3   H2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO21
CONECT      C3'    4 O3'  C4'  C2'  H3'
CONECT      O3P    2 P    HO3
xxCONECT      HO2    1 O2P
CONECT      HO5    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H2'    1 C2'
CONECT     HO21    1 O2'
CONECT      H3'    1 C3'
xxCONECT      HO3    1 O3P
END   
HET    DBI             43
HETSYN     DBI DIMETHYLBENZIMIDAZOLE-NUCLEOTIDE
HETNAM     DBI PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-Y
HETNAM   2 DBI L)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] EST
HETNAM   3 DBI ER
FORMUL      DBI    C14 H19 N2 O7 P1

RESIDUE   DBL    156
CONECT      C1     4 N2   HC1  HC2  HC3
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   C6   HA
CONECT      C4     3 C3   O5   N10
CONECT      O5     1 C4
CONECT      C6     4 C3   C7  HC61 HC62
CONECT      C7     4 C6   C8   C9   HC7
CONECT      C8     4 C7   HA1  HB2  HD3
CONECT      C9     4 C7   HB1  HD2  HE3
CONECT      N10    3 C4   C11 HN01
CONECT      CL1    1 C19
CONECT      CL2    1 C64
CONECT      C11    4 N10  C12  C14 HC11
CONECT      C12    3 C11  O13  N24
CONECT      O13    1 C12
CONECT      C14    4 C11  O15  C16 HC41
CONECT      O15    2 C14 HO51
CONECT      C16    3 C14  C17  C18
CONECT      C17    3 C16  C19 HC71
CONECT      C18    3 C16  C20 HC81
CONECT      C19    3 CL1  C17  C21
CONECT      C20    3 C18  C21 HC02
CONECT      C21    3 C19  C20  O22
CONECT      O22    2 C21  C40
CONECT      N24    3 C12  C25 HN42
CONECT      C25    4 N24  C26  C28 HC52
CONECT      C26    3 C25  O27  N32
CONECT      O27    1 C26
CONECT      C28    4 C25  C29 H281 H282
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29 H311 H312
CONECT      N32    3 C26  C33 HN23
CONECT      C33    4 N32  C34  C36 HC33
CONECT      C34    3 C33  O35  N43
CONECT      O35    1 C34
CONECT      C36    3 C33  C37  C38
CONECT      C37    3 C36  C39 HC73
CONECT      C38    3 C36  C40 HC83
CONECT      C39    3 C37  C41  O66
CONECT      C40    3 O22  C38  C41
CONECT      C41    3 C39  C40  O42
CONECT      O42    2 C41 HO24
CONECT      N43    3 C34  C44 HN34
CONECT      C44    4 N43  C45  C47 HC44
CONECT      C45    3 C44  O46  N54
CONECT      O46    1 C45
CONECT      C47    3 C44  C48  C49
CONECT      C48    3 C47  C50 HC84
CONECT      C49    3 C47  C51 HC94
CONECT      C50    3 C48  C52  C73
CONECT      C51    3 C49  C52 HC15
CONECT      C52    3 C50  C51  O53
CONECT      O53    2 C52 HO35
CONECT      N54    3 C45  C55 HN45
CONECT      C55    4 N54  C56  C58 HC55
CONECT      C56    3 C55  O57  N68
CONECT      O57    1 C56
CONECT      C58    4 C55  O59  C60 HC85
CONECT      O59    2 C58  C1'
CONECT      C60    3 C58  C61  C62
CONECT      C61    3 C60  C63 HC16
CONECT      C62    3 C60  C64 HC26
CONECT      C63    3 C61  C65 HC36
CONECT      C64    3 CL2  C62  C65
CONECT      C65    3 C63  C64  O66
CONECT      O66    2 C39  C65
CONECT      N68    3 C56  C69 HN86
CONECT      C69    4 N68  C70  C72 HC96
CONECT      C70    3 C69  O71  O80
CONECT      O71    1 C70
CONECT      C72    3 C69  C73  C74
CONECT      C73    3 C50  C72  C75
CONECT      C74    3 C72  C77 HC47
CONECT      C75    3 C73  C76  O79
CONECT      C76    3 C75  C77 HC67
CONECT      C77    3 C74  C76  O78
CONECT      O78    2 C77 HO87
CONECT      O79    2 C75 HO97
CONECT      O80    2 C70 HO08
CONECT      C1'    4 O59  C2'  O6' HC'1
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  C7'  N8'
CONECT      C4'    4 C3'  C5'  O9'  O1'
CONECT      C5'    4 C4'  O6'  C2B HC'5
CONECT      O6'    2 C1'  C5'
CONECT      C7'    4 C3' H7'1 H7'2 H7'3
CONECT      N8'    3 C3' H8'1 H8'2
CONECT      O9'    2 C4' H9'O
CONECT      O1'    2 C4' HO'1
CONECT      C2B    4 C5' H2A1 H2A2 H2'3
CONECT      HC1    1 C1
CONECT      HC2    1 C1
CONECT      HC3    1 C1
CONECT      HN2    1 N2
CONECT      HA     1 C3
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC7    1 C7
CONECT      HA1    1 C8
CONECT      HB2    1 C8
CONECT      HD3    1 C8
CONECT      HB1    1 C9
CONECT      HD2    1 C9
CONECT      HE3    1 C9
CONECT     HN01    1 N10
CONECT     HC11    1 C11
CONECT     HC41    1 C14
CONECT     HO51    1 O15
CONECT     HC71    1 C17
CONECT     HC81    1 C18
CONECT     HC02    1 C20
CONECT     HN42    1 N24
CONECT     HC52    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT     HN23    1 N32
CONECT     HC33    1 C33
CONECT     HC73    1 C37
CONECT     HC83    1 C38
CONECT     HO24    1 O42
CONECT     HN34    1 N43
CONECT     HC44    1 C44
CONECT     HC84    1 C48
CONECT     HC94    1 C49
CONECT     HC15    1 C51
CONECT     HO35    1 O53
CONECT     HN45    1 N54
CONECT     HC55    1 C55
CONECT     HC85    1 C58
CONECT     HC16    1 C61
CONECT     HC26    1 C62
CONECT     HC36    1 C63
CONECT     HN86    1 N68
CONECT     HC96    1 C69
CONECT     HC47    1 C74
CONECT     HC67    1 C76
CONECT     HO87    1 O78
CONECT     HO97    1 O79
xxCONECT     HO08    1 O80
CONECT     HC'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HC'5    1 C5'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT     H8'1    1 N8'
CONECT     H8'2    1 N8'
CONECT     H9'O    1 O9'
CONECT     HO'1    1 O1'
CONECT     H2A1    1 C2B
CONECT     H2A2    1 C2B
CONECT     H2'3    1 C2B
END   
HET    DBL            156
HETNAM     DBL DEGLUCOBALHIMYCIN
FORMUL      DBL    C60 H65 Cl2 N9 O20

RESIDUE   DBM     36
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C6'  C4'  H1
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   C7
CONECT      C7     4 C6   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H4
CONECT      H5'    1 O5'
CONECT      H1     1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
CONECT      H3'    1 C3'
CONECT      H4     1 O3'
END   
HET    DBM             36
HETNAM     DBM 9-(6-DEOXY-BETA-D-ALLOFURANOSYL)-6-METHYLPURINE
FORMUL      DBM    C12 H16 N4 O4

RESIDUE   DBN     50
CONECT      C27    4 C28  N22 H271 H272
CONECT      C28    4 C27  N23 H281 H282
CONECT      C29    4 C30  N25 H291 H292
CONECT      C30    4 C29  N26 H301 H302
CONECT      C1     3 S2   C5   C15
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C3   N7   N10
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   N10  C14
CONECT      N10    3 C6   C9   H10
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C1   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  N22  N23
CONECT      N22    3 C27  C21  H22
CONECT      N23    2 C28  C21
CONECT      C24    3 C18  N25  N26
CONECT      N25    3 C29  C24  H25
CONECT      N26    2 C30  C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 N22
CONECT      H25    1 N25
END   
HET    DBN             50
HETSYN     DBN DB819
HETNAM     DBN 6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1
HETNAM   2 DBN H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE
FORMUL      DBN    C23 H20 N6 S1

RESIDUE   DBO     70
CONECT      N1     3 C3   C45  HN1
CONECT      C3     4 N1   C5   C31  H3
CONECT      C5     4 C3   O7   C9   H5
CONECT      O7     2 C5   HO7
CONECT      C9     4 C5   N12  H91  H92
CONECT      N12    3 C9   C14  H12
CONECT      C14    4 N12  C17 H141 H142
CONECT      C17    3 C14  C18  C25
CONECT      C18    3 C17  C20  H18
CONECT      C20    3 C18  C21  C27
CONECT      C21    3 C20  C23  H21
CONECT      C23    3 C21  C25  H23
CONECT      C25    3 C17  C23  H25
CONECT      C27    4 C20 H271 H272 H273
CONECT      C31    4 C3   C34 H311 H312
CONECT      C34    3 C31  C35  C43
CONECT      C35    3 C34  C37  H35
CONECT      C37    3 C35  C39  H37
CONECT      C39    3 C37  C41  H39
CONECT      C41    3 C39  C43  H41
CONECT      C43    3 C34  C41  H43
CONECT      C45    3 N1   O46  C47
CONECT      O46    1 C45
CONECT      C47    3 C45  C48  C62
CONECT      C48    3 C47  C50  H48
CONECT      C50    3 C48  C51  C58
CONECT      C51    3 C50  C52  O60
CONECT      C52    3 C51  C54  H52
CONECT      C54    3 C52  C56  H54
CONECT      C56    3 C54  C58  H56
CONECT      C58    3 C50  C56  H58
CONECT      O60    2 C51  C61
CONECT      C61    3 O60  C62  C69
CONECT      C62    3 C47  C61  C63
CONECT      C63    3 C62  C65  H63
CONECT      C65    3 C63  C67  H65
CONECT      C67    3 C65  C69  H67
CONECT      C69    3 C61  C67  H69
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO7    1 O7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 N12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H48    1 C48
CONECT      H52    1 C52
CONECT      H54    1 C54
CONECT      H56    1 C56
CONECT      H58    1 C58
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT      H67    1 C67
CONECT      H69    1 C69
END   
HET    DBO             70
HETNAM     DBO N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO]
HETNAM   2 DBO PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE
FORMUL      DBO    C33 H32 N2 O3

RESIDUE   DBP     19
CONECT      N      3 CB   HN1 HN21
CONECT      CB     4 N    CG  HB11 HB21
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CE1    3 CD1  CZ  HC11
CONECT      CD2    3 CG   CE2 HC21
CONECT      CE2    3 CD2  CZ   NE2
CONECT      CZ     3 CE1  CE2 HCZ1
CONECT      NE2    3 CE2 HE21 HE22
CONECT      HN1    1 N
CONECT     HN21    1 N
CONECT     HB11    1 CB
CONECT     HB21    1 CB
CONECT     HD11    1 CD1
CONECT     HC11    1 CE1
CONECT     HC21    1 CD2
CONECT     HCZ1    1 CZ
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
END   
HET    DBP             19
HETNAM     DBP 1,3-DIAMINOBENZYL PHENYLALANINE
FORMUL      DBP    C7 H10 N2

RESIDUE   DBQ     29
CONECT      O1     1 C5
CONECT      C5     3 O1   N2   C4
CONECT      N2     3 C5   C6   HN2
CONECT      C6     4 N2   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C4     3 C5   N1   C3
CONECT      N1     3 C4   C1   HN1
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C8
CONECT      C8     3 C7   C3   C9
CONECT      C9     3 C8   N4   C10
CONECT      N4     2 C9   C11
CONECT      C11    3 N4   N5   N3
CONECT      N5     3 C11 HN51 HN52
CONECT      N3     3 C11  C10  HN3
CONECT      C10    3 C9   N3   O2
CONECT      O2     1 C10
CONECT      HN2    1 N2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN3    1 N3
END   
HET    DBQ             29
HETNAM     DBQ DEBROMOHYMENIALDISINE
FORMUL      DBQ    C11 H11 N5 O2

RESIDUE   DBR     71
CONECT      C1     4 C2   C5  H11A H12A
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   C8  H31A  H32
CONECT      C4     4 C2   C9   H41  H42
CONECT      C5     4 C1   C6   C7   H5
CONECT      C6     4 C5   C8   H61  H62
CONECT      C7     4 C5   C9   H71  H72
CONECT      C8     4 C3   C6   C10  H8
CONECT      C9     4 C4   C7   C10  C11
CONECT      C10    4 C8   C9  H101 H102
CONECT      C11    3 C9   N12  O17
CONECT      N12    3 C11  C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N31 H161 H162
CONECT      O17    1 C11
CONECT      N31    3 C16  S33  H31
CONECT      S33    4 N31  O32  O34  C18
CONECT      O32    1 S33
CONECT      O34    1 S33
CONECT      N28    3 C27  C28  C29
CONECT      C18    3 S33  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C18  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N28  C22  C26
CONECT      C28    4 N28 H281 H282 H283
CONECT      C29    4 N28 H291 H292 H293
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H31    1 N31
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    DBR             71
HETNAM     DBR ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALEN
HETNAM   2 DBR E-1-SULFONYLAMINO-BUTYL-AMIDE
FORMUL      DBR    C27 H37 N3 O3 S1

RESIDUE   DBS     28
CONECT      O4     2 C4   HO4
CONECT      C4     3 O4   C7   C1
CONECT      C7     3 C4   C10  HC7
CONECT      C1     3 C4   O1   C16
CONECT      O1     2 C1   HO1
CONECT      C16    3 C1   C13  C19
CONECT      C13    3 C16  C10 HC13
CONECT      C10    3 C7   C13 HC10
CONECT      C19    3 C16  O7   N1
CONECT      O7     1 C19
CONECT      N1     3 C19  C22  HN1
CONECT      C22    4 N1   C28  C25 HC22
CONECT      C28    4 C22  O13 H281 H282
CONECT      O13    2 C28 HO13
CONECT      C25    3 C22  O10  O15
CONECT      O10    1 C25
CONECT      O15    2 C25 HO15
CONECT      HO4    1 O4
CONECT      HC7    1 C7
CONECT      HO1    1 O1
CONECT     HC13    1 C13
CONECT     HC10    1 C10
CONECT      HN1    1 N1
CONECT     HC22    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     HO13    1 O13
xxCONECT     HO15    1 O15
END   
HET    DBS             28
HETSYN     DBS 2,3,-DIHYDROXYBENZOYLSERINE
HETNAM     DBS 2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID
FORMUL      DBS    C10 H11 N1 O6

RESIDUE   DBT     36
CONECT      O6     2 C6   HO6
CONECT      C6     3 O6   C5   C7
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C7A  N3
CONECT      C7A    3 C4A  S1   C7
CONECT      S1     2 C7A  C2
CONECT      C2     3 S1   N3   H2
CONECT      N3     2 C4A  C2
CONECT      C7     3 C6   C7A  O7
CONECT      O7     1 C7
CONECT      C8     4 C5   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DBT             36
HETNAM     DBT 5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE
FORMUL      DBT    C14 H17 N1 O3 S1

RESIDUE   DBU     14
CONECT      N      3 CA   H1   H2
CONECT      CA     3 N    CB   C
CONECT      CB     3 CA   CG   HB1
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      HB1    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    DBU             14
HETSYN     DBU Z-DEHYDROBUTYRINE
HETNAM     DBU (2E)-2-AMINOBUT-2-ENOIC ACID
FORMUL      DBU    C4 H7 N1 O2

RESIDUE   DBV     79
CONECT      NA     3 C1A  C4A  HNA
CONECT      C1A    3 NA   C2A  OA
CONECT      C2A    3 C1A  C3A  CMA
CONECT      C3A    3 C2A  C4A  CAA
CONECT      C4A    3 NA   C3A  CHA
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      CBA    3 CAA HBA1 HBA2
CONECT      OA     1 C1A
CONECT      CHA    3 C4A  C1B HHA1
CONECT      CAA    3 C3A  CBA HAA1
CONECT      NB     3 C1B  C4B  HNB
CONECT      C1B    3 CHA  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  CHB
CONECT      CHB    3 C4B  C1C HHB1
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CGB HBB1 HBB2
CONECT      CGB    3 CBB  O1B  O2B
CONECT      O1B    1 CGB
CONECT      O2B    2 CGB H2B1
CONECT      CHC    4 C4C  C1D HHC1 HHC2
CONECT      NC     2 C1C  C4C
CONECT      C1C    3 CHB  NC   C2C
CONECT      C2C    3 C1C  C3C  CAC
CONECT      C3C    3 C2C  C4C  CMC
CONECT      C4C    3 CHC  NC   C3C
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      CAC    4 C2C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CGC HBC1 HBC2
CONECT      CGC    3 CBC  O1C  O2C
CONECT      O1C    1 CGC
CONECT      O2C    2 CGC H2C1
CONECT      ND     3 C1D  C4D  HND
CONECT      C1D    4 CHC  ND   C2D H1D1
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 ND   C3D  OD
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  CBD HAD1
CONECT      CBD    3 CAD HBD1 HBD2
CONECT      OD     1 C4D
CONECT      HNA    1 NA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HHA1    1 CHA
CONECT     HAA1    1 CAA
CONECT      HNB    1 NB
CONECT     HHB1    1 CHB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
xxCONECT     H2B1    1 O2B
CONECT     HHC1    1 CHC
CONECT     HHC2    1 CHC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
xxCONECT     H2C1    1 O2C
CONECT      HND    1 ND
CONECT     H1D1    1 C1D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
END   
HET    DBV             79
HETNAM     DBV 15,16-DIHYDROBILIVERDIN
FORMUL      DBV    C33 H36 N4 O6

RESIDUE   DBY     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   BR1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   BR2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      BR1    1 CE1
CONECT      BR2    1 CE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    DBY             24
HETNAM     DBY 3,5 DIBROMOTYROSINE
FORMUL      DBY    C9 H9 Br2 N1 O3

RESIDUE   DBZ     27
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   NG   HB1  HB2
CONECT      NG     3 CB   CD2  HNG
CONECT      CD2    3 NG   OD2  C1
CONECT      OD2    1 CD2
CONECT      C1     3 CD2  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      C      3 CA   O1   O
CONECT      O1     1 C
CONECT      O      2 C    HO
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HNG    1 NG
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO     1 O
END   
HET    DBZ             27
HETNAM     DBZ 3-(BENZOYLAMINO)-L-ALANINE
FORMUL      DBZ    C10 H12 N2 O3

RESIDUE    DC     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DC              34
HETNAM     DC  2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      DC     C9 H14 N3 O7 P1

RESIDUE   DCA     83
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  H21  H22  H23
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H23    1 C2P
END   
HET    DCA             83
HETNAM     DCA DESULFO-COENZYME A
FORMUL      DCA    C21 H36 N7 O16 P3

RESIDUE   DCB     58
CONECT      C1A    4 C2A  O1A  O5A HC1A
CONECT      C2A    4 C1A  C3A  F2A HC2A
CONECT      C3A    4 C2A  C4A  O3A HC3A
CONECT      C4A    4 C3A  C5A  O4A HC4A
CONECT      C5A    4 C4A  C6A  O5A HC5A
CONECT      C6A    4 C5A  O6A H6A1 HCA2
CONECT      O1A    2 C1A  C1
CONECT      F2A    1 C2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 O4A  C2B  O5B HC1B
CONECT      C2B    4 C1B  C3B  O2B HC2B
CONECT      C3B    4 C2B  C4B  O3B HC3B
CONECT      C4B    4 C3B  C5B  O4B HC4B
CONECT      C5B    4 C4B  C6B  O5B HC5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1     3 O1A  C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   N6
CONECT      N4     3 C4   O41  O42
CONECT      N6     3 C6   O61  O62
CONECT      O41    1 N4
CONECT      O42    1 N4
CONECT      O61    1 N6
CONECT      O62    1 N6
CONECT     HC1A    1 C1A
CONECT     HC2A    1 C2A
CONECT     HC3A    1 C3A
CONECT     HC4A    1 C4A
CONECT     HC5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     HCA2    1 C6A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
CONECT     HC1B    1 C1B
CONECT     HC2B    1 C2B
CONECT     HC3B    1 C3B
CONECT     HC4B    1 C4B
CONECT     HC5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO4B    1 O4B
CONECT     HO6B    1 O6B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
END   
HET    DCB             58
HETSYN     DCB 2',4'-DINITROPHENYL-2DEOXY-2-FLURO-B-D-CELLOBIOSIDE
HETNAM     DCB 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE
FORMUL      DCB    C18 H23 F1 N2 O14

RESIDUE   DCC    119
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      C10    4 C11  CA9 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPA
CONECT      CPA    4 O7   CPB HPA1 HPA2
CONECT      CPB    4 CPA  CP8  CP7  CP9
CONECT      CP8    4 CPB  OP3  CP6  HP8
CONECT      CP7    4 CPB HP71 HP72 HP73
CONECT      CP9    4 CPB HP91 HP92 HP93
CONECT      OP3    2 CP8  HP3
CONECT      CP6    3 CP8  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CA1
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      CA1    3 S    CA2  OA1
CONECT      CA2    4 CA1  CA3 HA21 HA22
CONECT      OA1    1 CA1
CONECT      CA3    4 CA2  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA5 HA41 HA42
CONECT      CA5    4 CA4  CA6 HA51 HA52
CONECT      CA6    4 CA5  CA7 HA61 HA62
CONECT      CA7    4 CA6  CA8 HA71 HA72
CONECT      CA8    4 CA7  CA9 HA81 HA82
CONECT      CA9    4 C10  CA8 HA91 HA92
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HPA1    1 CPA
CONECT     HPA2    1 CPA
CONECT      HP8    1 CP8
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT     HP73    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA81    1 CA8
CONECT     HA82    1 CA8
CONECT     HA91    1 CA9
CONECT     HA92    1 CA9
END   
HET    DCC            119
HETNAM     DCC DODECYL-COA
FORMUL      DCC    C33 H58 N7 O17 P3 S1

RESIDUE   DCD     19
CONECT      C5     4 C3  H5C1 H5C2 H5C3
CONECT      C3     4 C5   N1  H3C1 H3C2
CONECT      N1     3 C3   C1   C2
CONECT      C1     3 N1   S2   S1
CONECT      S2     1 C1
CONECT      S1     2 C1   HS
CONECT      C2     4 N1   C4  H2C1 H2C2
CONECT      C4     4 C2  H4C1 H4C2 H4C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      HS     1 S1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
END   
HET    DCD             19
HETNAM     DCD DIETHYLCARBAMODITHIOIC ACID
FORMUL      DCD    C5 H11 N1 S2

RESIDUE   DCE      8
CONECT      CL1    1 C1
CONECT      C1     4 CL1  C2   H11  H12
CONECT      C2     4 C1   CL2  H21  H22
CONECT      CL2    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    DCE              8
HETSYN     DCE ETHYLENE DICHLORIDE
HETNAM     DCE 1,2-DICHLOROETHANE
FORMUL      DCE    C2 H4 Cl2

RESIDUE   DCF     35
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N3   H2
CONECT      N3     3 C2   C10  C1S
CONECT      C9     3 N1   C10  C8
CONECT      C10    3 N3   C9   N4
CONECT      N4     2 C10  C5
CONECT      C5     3 N4   N6   H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C9   C7   O8   H8
CONECT      O8     2 C8   HO8
CONECT      C2S    4 C3S  C1S H2S1 H2S2
CONECT      C3S    4 C2S  O3S  C4S  H3S
CONECT      O3S    2 C3S  HO3
CONECT      O5S    2 C5S  HO5
CONECT      C5S    4 O5S  C4S H5S1 H5S2
CONECT      C4S    4 C3S  C5S  O4S  H4S
CONECT      O4S    2 C4S  C1S
CONECT      C1S    4 N3   C2S  O4S  H1S
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT     H2S1    1 C2S
CONECT     H2S2    1 C2S
CONECT      H3S    1 C3S
CONECT      HO3    1 O3S
CONECT      HO5    1 O5S
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT      H4S    1 C4S
CONECT      H1S    1 C1S
END   
HET    DCF             35
HETNAM     DCF 2'-DEOXYCOFORMYCIN
FORMUL      DCF    C11 H16 N4 O4

RESIDUE   DCG     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    DCG             37
HETNAM     DCG 2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      DCG    C10 H14 N5 O7 P1

RESIDUE   DCH     63
CONECT      CZ     4 NZ1  NZ2  C11  HZ
CONECT      NZ1    3 CZ  HZ11 HZ12
CONECT      NZ2    3 CZ  HZ21 HZ22
CONECT      C11    3 CZ   C12  C1A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  CA1
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C1A  H19
CONECT      C1A    3 C11  C19  H1A
CONECT      CA1    4 C15  CA2 HA11 HA12
CONECT      CA2    4 CA1  CA3  C21  HA2
CONECT      CA3    3 CA2  OA3  OA4
CONECT      OA3    1 CA3
CONECT      OA4    2 CA3  CA5
CONECT      CA5    4 OA4  CA6 HA51 HA52
CONECT      CA6    4 CA5 HA61 HA62 HA63
CONECT      C21    3 CA2  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  OB
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      OB     2 C24  C31
CONECT      C31    4 OB   C32  C35  H31
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C31  C34 H351 H352
CONECT      HZ     1 CZ
CONECT     HZ11    1 NZ1
CONECT     HZ12    1 NZ1
CONECT     HZ21    1 NZ2
CONECT     HZ22    1 NZ2
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H1A    1 C1A
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HA2    1 CA2
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA63    1 CA6
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    DCH             63
HETNAM     DCH 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHY
HETNAM   2 DCH L ESTER
FORMUL      DCH    C26 H31 N3 O3

RESIDUE   DCI     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG11 HG12
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1  HD1  HD2  HD3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD1
CONECT      HD3    1 CD1
END   
HET    DCI             19
HETSYN     DCI LEUCINOL
HETNAM     DCI 2-METHYL-BUTYLAMINE
FORMUL      DCI    C5 H13 N1

RESIDUE   DCL     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   OXT  HC1  HC2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    DCL             23
HETNAM     DCL 2-AMINO-4-METHYL-PENTAN-1-OL
FORMUL      DCL    C6 H15 N1 O1

RESIDUE   DCM     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    DCM             34
HETNAM     DCM 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      DCM    C9 H14 N3 O7 P1

RESIDUE   DCN     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3  CL14
CONECT      C6     3 C1   C5   O17
CONECT      C5     3 C6   C4   O7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C11    3 C10  C12 CL15
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C13  O7
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O7     2 C5   C8
CONECT     CL14    1 C2
CONECT     CL15    1 C11
CONECT      O17    2 C6   H17
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 O17
END   
HET    DCN             24
HETNAM     DCN DICLOSAN
FORMUL      DCN    C12 H8 Cl2 O2

RESIDUE   DCO     17
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   P1   H31  H32
CONECT      P1     4 C3   O3   O4   O5
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      O5     1 P1
CONECT      C4     3 C2   CL1  CL2
CONECT      CL1    1 C4
CONECT      CL2    1 C4
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
END   
HET    DCO             17
HETNAM     DCO 3,3-DICHLORO-2-PHOSPHONOMETHYL-ACRYLIC ACID
FORMUL      DCO    C4 H5 Cl2 O5 P1

RESIDUE   DCP     44
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    DCP             44
HETNAM     DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE
FORMUL      DCP    C9 H16 N3 O13 P3

RESIDUE   DCS     38
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    ND
CONECT      O      1 C
CONECT      ND     3 C    OG   HND
CONECT      OG     2 ND   CB
CONECT      CB     4 CA   OG   HB1  HB2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HND    1 ND
CONECT      HB1    1 CB
CONECT      HB2    1 CB
END   
HET    DCS             38
HETSYN     DCS D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
HETNAM     DCS D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL
HETNAM   2 DCS METHYL]-N,O-CYCLOSERYLAMIDE
FORMUL      DCS    C11 H16 N3 O7 P1

RESIDUE   DCT     43
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    DCT             43
HETNAM     DCT 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE
FORMUL      DCT    C9 H16 N3 O12 P3

RESIDUE   DCU     80
CONECT      C2     4 C3   N23 H21A  H22
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    4 C11  C13  C14  C15
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    4 N12 H141 H142 H143
CONECT      C15    4 N12 H151 H152 H153
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N36
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C18  N23  C30
CONECT      N23    3 C2   C22  C24
CONECT      C24    3 N23  C25  C26
CONECT      C25    3 C17  C24  C29
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C26  C28  N37
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C25  C28  H29
CONECT      C30    3 C22  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      N36    3 C20 H361 H362
CONECT      N37    3 C27 H371 H372
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT     H371    1 N37
CONECT     H372    1 N37
END   
HET    DCU             80
HETSYN     DCU DECIDIUM
HETNAM     DCU 3,8-DIAMINO-5,10'-(TRIMETHYLAMMONIUM)DECYL-6-PHENYL PHE
HETNAM   2 DCU NANTHRIDINIUM
FORMUL      DCU    C32 H44 N4 2+

RESIDUE   DCY     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    DCY             14
HETNAM     DCY D-CYSTEINE
FORMUL      DCY    C3 H7 N1 O2 S1

RESIDUE   DCZ     29
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO51
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO51    1 O5'
END   
HET    DCZ             29
HETNAM     DCZ 2'-DEOXYCYTIDINE
FORMUL      DCZ    C9 H13 N3 O4

RESIDUE   DDA     22
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DDA             22
HETSYN     DDA 2,6-DIDEOXY-BETA-D-MANNOSE
HETNAM     DDA 2,6-DIDEOXY-BETA-D-GLUCOSE
FORMUL      DDA    C6 H12 O4

RESIDUE   DDB     25
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   HO1
CONECT      C1     4 O5   O1   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C3M  C4
CONECT      O3     2 C3   HO3
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO3    1 O3
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    DDB             25
HETSYN     DDB 3-O-METHYL-2,6-DIDEOXY-BETA-D-ALTROPYRANOSE
HETNAM     DDB 3-METHYL-2,6-DIDEOXY-BETA-D-ALLOPYRANOSE
FORMUL      DDB    C7 H14 O4

RESIDUE   DDC     30
CONECT      C1     3 C2   C6   O2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O3
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O1   C10  H9
CONECT      O1     2 C5   C9
CONECT      O2     2 C1   HO2
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O3     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    DDC             30
HETSYN     DDC 5,4'-DIDEOXYFLAVANONE
HETNAM     DDC 7-HYDROXY-2-PHENYL-CHROMAN-4-ONE
FORMUL      DDC    C15 H12 O3

RESIDUE   DDE     45
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  CAT
CONECT      NE2    3 CD2  CE1  HE2
CONECT      NAD    3 CBI HAD1 HAD2
CONECT      CBI    3 NAD  OAG  CBW
CONECT      OAG    1 CBI
CONECT      CBW    4 CBI  NCB  CAU  HBW
CONECT      NCB    4 CBW  CAB  CAC  CAA
CONECT      CAB    4 NCB HAB1 HAB2 HAB3
CONECT      CAC    4 NCB HAC1 HAC2 HAC3
CONECT      CAA    4 NCB HAA1 HAA2 HAA3
CONECT      CAU    4 CBW  CAT HAU3 HAU2
CONECT      CAT    4 CE1  CAU HAT2 HAT3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 NE2
CONECT     HAD1    1 NAD
CONECT     HAD2    1 NAD
CONECT      HBW    1 CBW
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAU3    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HXT    1 OXT
END   
HET    DDE             45
HETSYN     DDE DIPHTHAMIDE; 2-(3-CARBOXYAMIDO-3-(TRIMETHYLAMMONIO)PROP
HETSYN   2 DDE YL)HISTIDINE
HETNAM     DDE {3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CAR
HETNAM   2 DDE BAMOYL-PROPYL}-TRIMETHYL-AMMONIUM
FORMUL      DDE    C13 H24 N5 O3 1+

RESIDUE   DDF     57
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     4 C4A  C6   H51  H52
CONECT      C6     4 C5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C14 H101 H102
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    DDF             57
HETNAM     DDF 5,10-DIDEAZATETRAHYDROFOLIC ACID
FORMUL      DDF    C21 H25 N5 O6

RESIDUE   DDG     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    DDG             36
HETNAM     DDG 2',3'-DIDEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      DDG    C10 H14 N5 O6 P1

RESIDUE   DDH     77
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA HO2A
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  OCB  CBB
CONECT      OCB    2 CAB HOCB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    3 C3C  OCC  CBC
CONECT      OCC    1 CAC
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD HO1D
CONECT      O2D    1 CGD
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT     HO2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HOCB    1 OCB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT     HO1D    1 O1D
END   
HET    DDH             77
HETSYN     DDH DIACETYLDEUTEROHEME
HETNAM     DDH [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2
HETNAM   2 DDH ,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON
FORMUL      DDH    C34 H32 Fe1 N4 O6

RESIDUE   DDI     70
CONECT      N      3 C27  HN1  HN2
CONECT      C27    4 N    C28  C26  H27
CONECT      C28    4 C27  O4   C29  H28
CONECT      O4     2 C28  HO4
CONECT      C29    4 C28  O5   C30  H29
CONECT      O5     2 C29  HO5
CONECT      C30    4 C29  C31  O7   H30
CONECT      C31    4 C30  O6  H31A H31B
CONECT      O6     2 C31  HO6
CONECT      O7     2 C30  C26
CONECT      C26    4 C27  O7   O3   H26
CONECT      O3     2 C26  C25
CONECT      C25    4 O3   C24  C9   H25
CONECT      C24    4 C25  C12 H24A H24B
CONECT      C12    4 C24  C11  C13  H12
CONECT      C11    4 C12  C23  C9   H11
CONECT      C23    3 C11  C22  C14
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  C16
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C21  C17  C15
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C23  C15  C13
CONECT      C13    3 C12  C14  O2
CONECT      O2     1 C13
CONECT      C9     4 C25  C11  C10  C8
CONECT      C10    3 C9   C1   C5
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7   H6A  H6B
CONECT      C7     4 C6   C8   H7A  H7B
CONECT      C8     3 C9   C7   O1
CONECT      O1     1 C8
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HO4    1 O4
CONECT      H29    1 C29
CONECT      HO5    1 O5
CONECT      H30    1 C30
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      HO6    1 O6
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    DDI             70
HETNAM     DDI SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B]NAPHTH
HETNAM   2 DDI ALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D-GULOPYRANO
HETNAM   3 DDI SYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R,3'AS,10'AR)
HETNAM   4 DDI -(9CI)
FORMUL      DDI    C31 H31 N1 O7

RESIDUE   DDL     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O5     2 C1   C5
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DDL             22
HETSYN     DDL 2,6-DIDEOXY-BETA-D-TALOSE
HETNAM     DDL 2,6-DIDEOXY-BETA-D-GALACTOSE
FORMUL      DDL    C6 H12 O4

RESIDUE   DDM     24
CONECT      C2     4 C3   C1   O2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C1     4 C2   N5  HC11 HC12
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   N5   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      N5     3 C1   C5   HN5
CONECT      O6     2 C6   HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HN5    1 N5
CONECT      HO6    1 O6
END   
HET    DDM             24
HETSYN     DDM 1,5-DIDEOXY-1,5-IMINO-D-MANNITOL
HETNAM     DDM 2-HYDROXYMETHYL-PIPERIDINE-3,4,5-TRIOL
FORMUL      DDM    C6 H13 N1 O4

RESIDUE   DDN     35
CONECT      OP3    1 P
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    2 P    H1P
CONECT      OP2    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT      H1P    1 OP1
xxCONECT      H2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DDN             35
HETSYN     DDN ((2R,3S,5R)-3-HYDROXY-5-(4-HYDROXY-2-OXO-3,4-DIHYDROPYR
HETSYN   2 DDN IMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN
HETSYN   3 DDN  PHOSPHATE
HETNAM     DDN 3,4-DIHYDRO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      DDN    C9 H15 N2 O8 P1

RESIDUE   DDO     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   OZ   HE1  HE2
CONECT      OZ     2 CE   HOZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HOZ    1 OZ
CONECT      HXT    1 OXT
END   
HET    DDO             23
HETNAM     DDO 6-HYDROXY-D-NORLEUCINE
FORMUL      DDO    C6 H13 N1 O3

RESIDUE   DDP     16
CONECT      C5     3 N7   C4   C6
CONECT      N7     3 C5   H71  H72
CONECT      C4     3 C5   N3   O9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     2 C6   H61
CONECT      O9     2 C4   H91
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H61    1 O6
CONECT      H91    1 O9
END   
HET    DDP             16
HETNAM     DDP 2,4-DIAMINO-4,6-DIHYDROXYPYRIMIDINE
FORMUL      DDP    C4 H6 N4 O2

RESIDUE   DDQ     41
CONECT      N1     4 O1   CM1  CM2  C1
CONECT      O1     1 N1
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      CM2    4 N1  HM21 HM22 HM23
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    DDQ             41
HETNAM     DDQ DECYLAMINE-N,N-DIMETHYL-N-OXIDE
FORMUL      DDQ    C12 H27 N1 O1

RESIDUE   DDT     78
CONECT      C1     3 C2   C8A  N1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C4A  HC4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   S
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C8A  HC8
CONECT      C8A    3 C1   C4A  C8
CONECT      C9     4 N1  HC91 HC92 HC93
CONECT      C10    4 N1  H101 H102 H103
CONECT      N1     3 C1   C9   C10
CONECT      C11    4 C12  C13  N   HC11
CONECT      C12    3 C11  OC1  OC2
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16 HC15
CONECT      C16    3 C15  C17 HC16
CONECT      C17    3 C16  C18  O
CONECT      C18    3 C17  C19 HC18
CONECT      C19    3 C14  C18 HC19
CONECT      S      4 C5   O1   O2   N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 C11  S    H
CONECT      OC1    1 C12
CONECT      OC2    2 C12  HXT
CONECT      O      2 C17  S'
CONECT      S'     4 O    O1'  O2'  C5'
CONECT      O1'    1 S'
CONECT      O2'    1 S'
CONECT      C1'    3 C2'  C8X  N1'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C4X H4'1
CONECT      C4X    3 C4'  C5'  C8X
CONECT      C5'    3 S'   C4X  C6'
CONECT      C6'    3 C5'  C7' H6'1
CONECT      C7'    3 C6'  C8' H7'1
CONECT      C8'    3 C7'  C8X H8'1
CONECT      C8X    3 C1'  C4X  C8'
CONECT      C9'    4 N1' H9'1 H9'2 H9'3
CONECT      CA'    4 N1'  HB1  HB2  HB3
CONECT      N1'    3 C1'  C9'  CA'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     HC11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HC15    1 C15
CONECT     HC16    1 C16
CONECT     HC18    1 C18
CONECT     HC19    1 C19
CONECT      H      1 N
xxCONECT      HXT    1 OC2
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT     H7'1    1 C7'
CONECT     H8'1    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      HB1    1 CA'
CONECT      HB2    1 CA'
CONECT      HB3    1 CA'
END   
HET    DDT             78
HETNAM     DDT N,O-DIDANSYL-L-TYROSINE
FORMUL      DDT    C33 H33 N3 O7 S2

RESIDUE   DDU     27
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    DDU             27
HETNAM     DDU 2'-5'DIDEOXYURIDINE
FORMUL      DDU    C9 H12 N2 O4

RESIDUE   DDX     21
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  O1'  H1'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      O1'    2 C1' HO1'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO1'    1 O1'
END   
HET    DDX             21
HETNAM     DDX 2',3'-DEHYDRO-2',3'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
FORMUL      DDX    C5 H9 O6 P1

RESIDUE   DDY     38
CONECT      C4     3 C5   N4   N3
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      C2     3 O2   N1   N3
CONECT      C5     3 C4   C6   H5
CONECT      O2     1 C2
CONECT      O3B    1 PB
CONECT      O1B    2 PB   H1B
CONECT      O2B    2 PB   H2B
CONECT      O3A    2 PB   PA
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C2   C1'  C6
CONECT      C6     3 C5   N1   H6
CONECT      N4     3 C4  HN41 HN42
CONECT      N3     2 C4   C2
CONECT      H5     1 C5
xxCONECT      H1B    1 O1B
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    DDY             38
HETSYN     DDY DDCDP
HETNAM     DDY 2',3'-DIDEOXYCYTOSINE-5'-DIPHOSPATE
FORMUL      DDY    C9 H15 N3 O9 P2

RESIDUE   DE1     33
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    4 CAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  CAG HAE1 HAE2
CONECT      CAG    4 CAE  CAI HAG1 HAG2
CONECT      CAI    4 CAG  CAK HAI1 HAI2
CONECT      CAK    4 CAI  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAH HAJ1 HAJ2
CONECT      CAH    4 CAJ  CAF HAH1 HAH2
CONECT      CAF    4 CAH  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    DE1             33
HETNAM     DE1 DECAN-1-OL
FORMUL      DE1    C10 H22 O1

RESIDUE   DEA     29
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1'    4 N9   C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    3 C3'  O    OXT
CONECT      O      1 C4'
CONECT      OXT    2 C4'  HXT
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
xxCONECT      HXT    1 OXT
END   
HET    DEA             29
HETNAM     DEA D-ERITADENINE
FORMUL      DEA    C9 H11 N5 O4

RESIDUE   DEB     65
CONECT      C1     3 C2   O16  O17
CONECT      C2     4 C1   C3   C18  H2
CONECT      C3     4 C2   C4   O19  H3
CONECT      C4     4 C3   C5   C20  H4
CONECT      C5     4 C4   C6   O21  H5
CONECT      C6     4 C5   C7   C22  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C23  H8
CONECT      C9     3 C8   C10  O24
CONECT      C10    4 C9   C11  C25  H10
CONECT      C11    4 C10  C12  O26  H11
CONECT      C12    4 C11  C13  C27  H12
CONECT      C13    4 C12  C14  O16  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      O16    2 C1   C13
CONECT      O17    1 C1
CONECT      C18    4 C2  H181 H182 H183
CONECT      O19    2 C3   HO9
CONECT      C20    4 C4  H201 H202 H203
CONECT      O21    2 C5   HO1
CONECT      C22    4 C6  H221 H222 H223
CONECT      C23    4 C8  H231 H232 H233
CONECT      O24    1 C9
CONECT      C25    4 C10 H251 H252 H253
CONECT      O26    2 C11  HO6
CONECT      C27    4 C12 H271 H272 H273
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO9    1 O19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO1    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HO6    1 O26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    DEB             65
HETNAM     DEB 6-DEOXYERYTHRONOLIDE B
FORMUL      DEB    C21 H38 O6

RESIDUE   DEC     32
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   O3   O4
CONECT      O3     1 C10
CONECT      O4     2 C10  HO4
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO4    1 O4
END   
HET    DEC             32
HETNAM     DEC SEBACIC ACID
FORMUL      DEC    C10 H18 O4

RESIDUE   DED     27
CONECT      O1     2 P4   HO1
CONECT      O2     1 P4
CONECT      O3     2 P4   HO3
CONECT      P4     4 O1   O2   O3   O5
CONECT      O5     2 P4   P8
CONECT      O6     1 P8
CONECT      O7     2 P8   HO7
CONECT      P8     4 O5   O6   O7   O9
CONECT      O9     2 P8   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C14
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    4 N12 H141 H142 H143
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
xxCONECT      HO7    1 O7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DED             27
HETNAM     DED 2-DIMETHYLAMINO-ETHYL-DIPHOSPHATE
FORMUL      DED    C4 H13 N1 O7 P2

RESIDUE   DEE     24
CONECT      O7     1 C6
CONECT      C6     3 O7   O8   C1
CONECT      O8     2 C6   C11
CONECT      C11    4 O8   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C1     3 C6   C4   C5
CONECT      C4     3 C1   C9   N3
CONECT      C9     4 C4   H91  H92  H93
CONECT      C5     3 C1   C10  N2
CONECT      C10    4 C5  H101 H102 H103
CONECT      N2     3 C5   N3   HN2
CONECT      N3     2 C4   N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN2    1 N2
END   
HET    DEE             24
HETNAM     DEE 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
FORMUL      DEE    C8 H12 N2 O2

RESIDUE   DEF     95
CONECT      O11    2 FE   N11
CONECT      O12    2 FE   C11
CONECT      O21    2 FE   N21
CONECT      O22    2 FE   C21
CONECT      O31    2 FE   N31
CONECT      O32    2 FE   C31
CONECT      N11    3 O11  C11  C39
CONECT      C11    3 O12  N11  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  O13  N12
CONECT      O13    1 C14
CONECT      N12    3 C14  C15 H12N
CONECT      C15    4 N12  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C18    4 C17  C19 H181 H182
CONECT      C17    4 C16  C18 H171 H172
CONECT      C19    4 C18  N21 H191 H192
CONECT      N21    3 O21  C19  C21
CONECT      C21    3 O22  N21  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  O23  N22
CONECT      O23    1 C24
CONECT      N22    3 C24  C25 H22N
CONECT      C25    4 N22  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N31 H291 H292
CONECT      N31    3 O31  C29  C31
CONECT      C31    3 O32  N31  C32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C39    4 N11  C40 H391 H392
CONECT      C33    4 C32 H331 H332 H333
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  O45 H44N
CONECT      O45    2 N44  S46
CONECT      S46    4 O45  O47  O48  C49
CONECT      O47    1 S46
CONECT      O48    1 S46
CONECT      C49    4 S46 H491 H492 H493
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H12N    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H22N    1 N22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H44N    1 N44
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
END   
HET    DEF             95
HETNAM     DEF DESFERAL
FORMUL      DEF    C27 H49 Fe1 N6 O11 S1

RESIDUE   DEG     36
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C4'    4 C3' H4'1 H4'2 H4'3
CONECT      C1'    4 C2'  O1  H1'1 H1'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C2     4 O2   C3   C1   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O1     2 C1'  C1
CONECT      C1     4 C2   O5   O1   H1
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H1     1 C1
END   
HET    DEG             36
HETSYN     DEG BUTYL-A-D-MANNOSE
HETNAM     DEG BUTYL ALPHA-D-MANNOPYRANOSIDE
FORMUL      DEG    C10 H20 O6

RESIDUE   DEL     44
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
END   
HET    DEL             44
HETNAM     DEL 4-DEOXYLACTOSE
FORMUL      DEL    C12 H22 O10

RESIDUE   DEM     37
CONECT      CM     4 O1   O5  HCM1 HCM2
CONECT      C1     4 C2   O1  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9  H101 H102 H103
CONECT      O1     2 CM   C1
CONECT      O5     2 CM   HO5
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO5    1 O5
END   
HET    DEM             37
HETNAM     DEM DECYLOXY-METHANOL
FORMUL      DEM    C11 H24 O2

RESIDUE   DEN     17
CONECT      C1     4 C2   C8   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    DEN             17
HETNAM     DEN INDENE
FORMUL      DEN    C9 H8

RESIDUE   DEO     60
CONECT      N1     3 C1   C8   C9
CONECT      C1     3 N1   C2   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N1   C3   O1
CONECT      O1     1 C8
CONECT      O2     1 C1
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  C28  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O3   C14
CONECT      O3     1 C13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C17  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O4
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O4     2 C23  C26
CONECT      C26    4 O4   C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    3 C11  O5   O6
CONECT      O5     2 C28  HO5
CONECT      O6     1 C28
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO5    1 O5
END   
HET    DEO             60
HETNAM     DEO 2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-(
HETNAM   2 DEO 4'-ETHOXY-1,1'-BIPHENYL-4-YL)-4-OXOBUTANOIC ACID
FORMUL      DEO    C28 H25 N1 O6

RESIDUE   DEP     19
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 C4   O2   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      O1     2 C1   P
CONECT      O2     2 C3   P
CONECT      O3     1 P
CONECT      P      4 O1   O2   O3   HP1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HP1    1 P
END   
HET    DEP             19
HETNAM     DEP DIETHYL PHOSPHONATE
FORMUL      DEP    C4 H11 O3 P1

RESIDUE   DEQ     74
CONECT      C1     3 C2   C5   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C6   H41
CONECT      C5     3 C1   C6   N1
CONECT      C6     3 C4   C5   C7
CONECT      C7     3 C6   C8   N4
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   N1   C30
CONECT      N1     3 C5   C9   C28
CONECT      C10    3 C11  C14  C15
CONECT      C11    3 C10  N2   C18
CONECT      N2     3 C11  C12  C19
CONECT      C12    3 N2   C13  C29
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C10  C13  N3
CONECT      C15    3 C10  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C11  C17 H181
CONECT      C19    4 N2   C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 N1   C27 H281 H282
CONECT      C30    4 C9  H301 H302 H303
CONECT      C29    4 C12 H291 H292 H293
CONECT      N4     3 C7  HN41 HN42
CONECT      N3     3 C14 HN31 HN32
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H81    1 C8
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    DEQ             74
HETSYN     DEQ DEQUADIN
HETNAM     DEQ DEQUALINIUM
FORMUL      DEQ    C30 H40 N4 2+

RESIDUE   DER     22
CONECT      OH2    2 C1   HOH
CONECT      C1     3 OH2  OH1  C2
CONECT      OH1    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   H41  H42
CONECT      O4     2 C4   P
CONECT      P      4 O4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    HP2
CONECT      O3P    2 P    HP3
CONECT      HOH    1 OH2
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT      HP2    1 O2P
xxCONECT      HP3    1 O3P
END   
HET    DER             22
HETNAM     DER D-4-PHOSPHOERYTHRONIC ACID
FORMUL      DER    C4 H9 O8 P1

RESIDUE   DES     40
CONECT      CP9    4 CP8 HP91 HP92 HP93
CONECT      CP8    4 CP9  CP7 HP81 HP82
CONECT      CP7    3 CP8  CP6  C7
CONECT      CP6    3 CP7  CP1  CP5
CONECT      CP1    3 CP6  CP2  HP1
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  OP3  CP4
CONECT      OP3    2 CP3 HOP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP6  CP4  HP5
CONECT      C7     3 CP7  C6   C8
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT      HP1    1 CP1
CONECT      HP2    1 CP2
CONECT     HOP3    1 OP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    DES             40
HETNAM     DES DIETHYLSTILBESTROL
FORMUL      DES    C18 H20 O2

RESIDUE   DET     44
CONECT      N      4 O    CM1  CM2  C1
CONECT      O      1 N
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    DET             44
HETNAM     DET UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE
FORMUL      DET    C13 H29 N1 O1

RESIDUE   DEU     67
CONECT      CMB    4 C3B HMB1 HMB2 HMB3
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAA    4 CBA  C2A HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      CAD    4 CBD  C3D HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      C2A    3 CAA  C3A  C1A
CONECT      C3A    3 CMA  C2A  C4A
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C4A  C1A  CO
CONECT      C1A    3 C2A  NA   CHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 CMB  C2B  C4B
CONECT      C4B    3 C3B  NB   CHC
CONECT      NB     3 C1B  C4B  CO
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 CMC  C2C  C4C
CONECT      C4C    3 C3C  NC   CHD
CONECT      NC     3 C1C  C4C  CO
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1D    3 CHD  C2D  ND
CONECT      C2D    3 CMD  C1D  C3D
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C4D    3 C3D  ND   CHA
CONECT      ND     3 C1D  C4D  CO
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CO     4 NA   NB   NC   ND
CONECT      O2D    2 CGD  H2D
CONECT      O2A    2 CGA  H2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      HHB    1 CHB
CONECT      H2B    1 C2B
CONECT      HHC    1 CHC
CONECT      H2C    1 C2C
CONECT      HHD    1 CHD
CONECT      HHA    1 CHA
xxCONECT      H2D    1 O2D
xxCONECT      H2A    1 O2A
END   
HET    DEU             67
HETNAM     DEU CO(III)-(DEUTEROPORPHYRIN IX)
FORMUL      DEU    C30 H28 Co1 N4 O4 5+

RESIDUE   DEX     57
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  F1
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  O2   H11
CONECT      C12    4 C11  C13 H211 H221
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H511 H521
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    4 C13  C16  C20  O3
CONECT      C18    4 C13 H811 H821 H831
CONECT      C19    4 C10 H911 H921 H931
CONECT      C20    3 C17  C21  O4
CONECT      C21    4 C20  O5  H112 H122
CONECT      C22    4 C16 H212 H222 H232
CONECT      F1     1 C9
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      O3     2 C17  H3
CONECT      O4     1 C20
CONECT      O5     2 C21  H5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H211    1 C12
CONECT     H221    1 C12
CONECT      H14    1 C14
CONECT     H511    1 C15
CONECT     H521    1 C15
CONECT      H16    1 C16
CONECT     H811    1 C18
CONECT     H821    1 C18
CONECT     H831    1 C18
CONECT     H911    1 C19
CONECT     H921    1 C19
CONECT     H931    1 C19
CONECT     H112    1 C21
CONECT     H122    1 C21
CONECT     H212    1 C22
CONECT     H222    1 C22
CONECT     H232    1 C22
CONECT      HO2    1 O2
CONECT      H3     1 O3
CONECT      H5     1 O5
END   
HET    DEX             57
HETSYN     DEX 9A-FLUORO-16BETA-METHYLPREDNISOLONE
HETNAM     DEX DEXAMETHASONE
FORMUL      DEX    C22 H29 F1 O5

RESIDUE   DEZ     22
CONECT      OH2    1 C1
CONECT      C1     3 OH2  OH1  C2
CONECT      OH1    2 C1   HH1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4  H4C1 H4C2
CONECT      O4     2 C4   P
CONECT      P      4 O4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      HH1    1 OH1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    DEZ             22
HETNAM     DEZ 4-PHOSPHO-D-ERYTHRONATE
FORMUL      DEZ    C4 H9 O8 P1

RESIDUE   DF1     46
CONECT      C17    3 C18  C15  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C15  H21
CONECT      C15    3 C17  C21  C7
CONECT      C7     3 C15  C6   C8
CONECT      C6     3 C7   C4   C5
CONECT      C4     3 C6   N10  N3
CONECT      N10    3 C4   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C14  O13  H12
CONECT      C14    4 C12 H141 H142 H143
CONECT      O13    2 C12  H13
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C5
CONECT      C5     3 C6   N1   N9
CONECT      N9     3 C5   C8   H9
CONECT      C8     3 C7   N9   C16
CONECT      C16    3 C8   C22  C26
CONECT      C22    3 C16  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C16  C25  H26
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H13    1 O13
CONECT      H2     1 C2
CONECT      H9     1 N9
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    DF1             46
HETNAM     DF1 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)A
HETNAM   2 DF1 MINO]PROPAN-2-OL
FORMUL      DF1    C21 H20 N4 O1

RESIDUE   DF2     47
CONECT      C2     3 N1   N3   H2
CONECT      C10    3 C11  N90  C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C26    4 O27  C23 H261 H262
CONECT      C6     3 N1   C5   N90
CONECT      C5     3 C6   C4   C1
CONECT      O27    2 C26  H27
CONECT      N9     3 C4   C8   HN1
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N90    3 C10  C6   H90
CONECT      C17    3 C22  C18  H17
CONECT      C1     3 C10  C5   C18
CONECT      C18    3 C19  C17  C1
CONECT      C23    4 C26  C8   O24  H23
CONECT      C8     4 N9   C23 H8C1 H8C2
CONECT      O24    2 C23  H24
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 O27
CONECT      H90    1 N90
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H24    1 O24
CONECT      HN1    1 N9
END   
HET    DF2             47
HETNAM     DF2 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D
HETNAM   2 DF2 ]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL
FORMUL      DF2    C21 H20 N4 O2

RESIDUE   DFA     28
CONECT      C8     3 O11  C11  O1'
CONECT      O11    1 C8
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C11
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   H6
CONECT      C10    3 C16  C12  C11
CONECT      C16    3 C10  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C10  C13  H12
CONECT      C11    4 C8   C3   C10  H11
CONECT      O1'    2 C8   H1'
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H1'    1 O1'
END   
HET    DFA             28
HETNAM     DFA DIPHENYLACETIC ACID
FORMUL      DFA    C14 H12 O2

RESIDUE   DFB     16
CONECT      O1     2 C7   HO1
CONECT      C7     4 O1   C1  HC71 HC72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C6     3 C1   C5   HC6
CONECT      C5     3 C6   C4   HC5
CONECT      C4     3 C5   C3   HC4
CONECT      C3     3 C2   C4   F3
CONECT      F3     1 C3
CONECT      HO1    1 O1
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC4    1 C4
END   
HET    DFB             16
HETNAM     DFB 2,3-DIFLUOROBENZYL ALCOHOL
FORMUL      DFB    C7 H6 F2 O1

RESIDUE   DFC     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DFC             34
HETNAM     DFC 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE
FORMUL      DFC    C9 H14 N3 O7 P1

RESIDUE   DFE     15
CONECT      CAA    4 CAI HAA1 HAA2 HAA3
CONECT      CAI    4 CAA  FAB  FAC  OAH
CONECT      FAB    1 CAI
CONECT      FAC    1 CAI
CONECT      OAH    2 CAI  CAG
CONECT      CAG    4 OAH  CAJ HAG1 HAG2
CONECT      CAJ    4 CAG  FAE  FAF  FAD
CONECT      FAE    1 CAJ
CONECT      FAF    1 CAJ
CONECT      FAD    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
END   
HET    DFE             15
HETNAM     DFE 2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUOROETHANE
FORMUL      DFE    C4 H5 F5 O1

RESIDUE   DFG     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    DFG             37
HETNAM     DFG 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE
FORMUL      DFG    C10 H14 N5 O7 P1

RESIDUE   DFI     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CH     4 CA   OH   CM   HC
CONECT      OH     2 CH   HH
CONECT      CM     4 CH   F1   F2   C
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HC     1 CH
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    DFI             29
HETNAM     DFI 2,2-DIFLUOROSTATINE
FORMUL      DFI    C8 H15 F2 N1 O3

RESIDUE   DFJ     75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C2   P12  F13  F14
CONECT      P12    4 C11  O15  O16  O17
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      O15    2 P12  H15
CONECT      O16    2 P12  H16
CONECT      O17    1 P12
CONECT      C20    4 C5   C21 H201 H202
CONECT      C21    3 C20  O24  N25
CONECT      O24    1 C21
CONECT      N25    3 C21  C26  H25
CONECT      C26    4 N25  C27  C7   H26
CONECT      C27    3 C26  O30  N31
CONECT      O30    1 C27
CONECT      N31    3 C27  C32  H31
CONECT      C32    4 N31  C33  C35  H32
CONECT      C33    3 C32  O34  N40
CONECT      O34    1 C33
CONECT      C35    4 C32  C37 H351 H352
CONECT      C37    3 C35  C56  C60
CONECT      N40    3 C33 H401 H402
CONECT      C43    3 C46  C50  C7
CONECT      C46    3 C43  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C43  C49  H50
CONECT      C56    3 C37  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  C65
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C37  C59  H60
CONECT      C65    4 C58  F66  F67  P68
CONECT      F66    1 C65
CONECT      F67    1 C65
CONECT      P68    4 C65  O69  O70  O71
CONECT      O69    1 P68
CONECT      O70    2 P68  H70
CONECT      O71    2 P68  H71
CONECT      C7     4 C26  C43 H7C1 H7C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
xxCONECT      H15    1 O15
xxCONECT      H16    1 O16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H59    1 C59
CONECT      H60    1 C60
xxCONECT      H70    1 O70
xxCONECT      H71    1 O71
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
END   
HET    DFJ             75
HETNAM     DFJ N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}ACETYL)-L-PHENY
HETNAM   2 DFJ LALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMI
HETNAM   3 DFJ DE
FORMUL      DFJ    C28 H29 F4 N3 O9 P2

RESIDUE   DFL     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O2
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O1   C10  H9
CONECT      O1     2 C5   C9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O4
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O2     1 C7
CONECT      O4     2 C13  HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HO4    1 O4
END   
HET    DFL             30
HETSYN     DFL 4'-HYDROXYFLAVANONE
HETNAM     DFL 2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE
FORMUL      DFL    C15 H12 O3

RESIDUE   DFM     57
CONECT      C1     4 C11  F66  F67  P68
CONECT      O6     2 P68  HO6
CONECT      O7     2 P68  HO7
CONECT      O9     1 P68
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  C25  N45  H22
CONECT      C25    3 C22  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25 H271 H272
CONECT      N45    3 C22  C47  H45
CONECT      C47    3 N45  C48  O49
CONECT      C48    4 C47  N51  C4   H48
CONECT      O49    1 C47
CONECT      N51    3 C48  C67  H51
CONECT      C4     4 C48  C5  H4C1 H4C2
CONECT      C5     3 C4   C30  C34
CONECT      C30    3 C5   C31  H30
CONECT      C31    3 C30  C6   H31
CONECT      C6     3 C31  C33  H6
CONECT      C33    3 C6   C34  H33
CONECT      C34    3 C5   C33  H34
CONECT      C67    3 N51  O70  C71
CONECT      O70    1 C67
CONECT      C71    4 C67 H711 H712 H713
CONECT      F66    1 C1
CONECT      F67    1 C1
CONECT      P68    4 C1   O6   O7   O9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H48    1 C48
CONECT      H51    1 N51
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT      H31    1 C31
CONECT      H6     1 C6
CONECT      H33    1 C33
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
xxCONECT      HO6    1 O6
xxCONECT      HO7    1 O7
END   
HET    DFM             57
HETSYN     DFM DIFLUOROMETHYLPHOSPHONIC ACID ANALOG
HETNAM     DFM N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L
HETNAM   2 DFM -PHENYLALANINAMIDE
FORMUL      DFM    C21 H24 F2 N3 O6 P1

RESIDUE   DFN     50
CONECT      C28    4 N22 H281 H282 H283
CONECT      N22    3 C28  C48  C21
CONECT      C48    3 N22  C19  H48
CONECT      C21    3 N22  C24  C20
CONECT      C24    3 C21  C31  H24
CONECT      C31    3 C24  C29  H31
CONECT      C29    3 C31  F39  C23
CONECT      F39    1 C29
CONECT      C20    3 C21  C23  C19
CONECT      C23    3 C29  C20  H23
CONECT      C19    3 C48  C20  C01
CONECT      C01    3 C19  C02  C05
CONECT      C02    3 C01  C03  C08
CONECT      C03    3 C02  O06  N04
CONECT      O06    1 C03
CONECT      N04    3 C03  C05  H04
CONECT      C05    3 C01  N04  O07
CONECT      O07    1 C05
CONECT      C08    3 C02  C09  C13
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  N15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C08  C12  H13
CONECT      N15    3 C10  C26  H15
CONECT      C26    4 N15  C34 H261 H262
CONECT      C34    4 C26  O41  C40  H34
CONECT      O41    2 C34  H41
CONECT      C40    4 C34  O45 H401 H402
CONECT      O45    2 C40  H45
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H48    1 C48
CONECT      H24    1 C24
CONECT      H31    1 C31
CONECT      H23    1 C23
CONECT      H04    1 N04
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 N15
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H34    1 C34
CONECT      H41    1 O41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H45    1 O45
END   
HET    DFN             50
HETNAM     DFN 3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1-
HETNAM   2 DFN METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE
FORMUL      DFN    C22 H20 F1 N3 O4

RESIDUE   DFO     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CH     4 CA   OH1  OH2  CM
CONECT      OH1    2 CH   HH1
CONECT      OH2    2 CH   HH2
CONECT      CM     4 CH   F1   F2   C
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT      HXT    1 OXT
END   
HET    DFO             30
HETNAM     DFO 2,2-DIFLUORO-3-HYDROSTATINE
FORMUL      DFO    C8 H15 F2 N1 O4

RESIDUE   DFP     25
CONECT      C1     4 C2   C3   O1P  H1
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      C1'    4 C2'  C3'  O2P  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      P      4 O1P  O2P  O3P  HP1
CONECT      O1P    2 C1   P
CONECT      O2P    2 C1'  P
CONECT      O3P    1 P
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HP1    1 P
END   
HET    DFP             25
HETNAM     DFP DIISOPROPYL PHOSPHONATE
FORMUL      DFP    C6 H15 O3 P1

RESIDUE   DFR     26
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   O1   O4
CONECT      C5     4 C4   O5   H51  H52
CONECT      C6     4 C1   O6   H61  H62
CONECT      C7     4 C3   H71  H72  H73
CONECT      O1     2 C1   C4
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    DFR             26
HETNAM     DFR 3-DEOXY-3-METHYL-D-FRUCTOSE
FORMUL      DFR    C7 H14 O5

RESIDUE   DFT     36
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  C1   H1'
CONECT      C2     3 C3   F2   C1
CONECT      C4     3 C5   F4   C3
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 C5   C1   H6
CONECT      F4     1 C4
CONECT      C3     3 C2   C4   H3
CONECT      F2     1 C2
CONECT      C1     3 C1'  C2   C6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT      H3     1 C3
END   
HET    DFT             36
HETNAM     DFT 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-
HETNAM   2 DFT 5'MONOPHOSPHATE
FORMUL      DFT    C12 H15 F2 O6 P1

RESIDUE   DFU     23
CONECT      C1     4 C2   N5   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      N5     3 C1   C5   HN5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      HN5    1 N5
END   
HET    DFU             23
HETSYN     DFU DEOXYFUCONOJIRIMYCIN
HETNAM     DFU (2S,3R,4S,5R)-2-METHYLPIPERIDINE-3,4,5-TRIOL
FORMUL      DFU    C6 H13 N1 O3

RESIDUE   DFV     31
CONECT      C1     3 C2   C6   O3
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O2
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O1   C10  H9
CONECT      O1     2 C5   C9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O4
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O2     1 C7
CONECT      O3     2 C1   HO3
CONECT      O4     2 C13  HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DFV             31
HETSYN     DFV 5-DEOXYFLAVANONE
HETNAM     DFV 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE
FORMUL      DFV    C15 H12 O4

RESIDUE   DFW     41
CONECT      C2     3 N1   N3   H2
CONECT      C10    3 C11  O6   C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   C4   C1
CONECT      N9     3 C4   C8   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      C17    3 C22  C18  H17
CONECT      C1     3 C10  C5   C18
CONECT      C18    3 C19  C17  C1
CONECT      C23    3 C8   O24  O3
CONECT      C8     4 N9   C23 H8C1 H8C2
CONECT      O24    1 C23
CONECT      O3     2 C23  H3
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 N9
CONECT      H17    1 C17
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H3     1 O3
END   
HET    DFW             41
HETNAM     DFW N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE
FORMUL      DFW    C20 H15 N3 O3

RESIDUE   DFX     18
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      F2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DFX             18
HETNAM     DFX 1,2-DEOXY-2-FLUORO-XYLOPYRANOSE
FORMUL      DFX    C5 H9 F1 O3

RESIDUE   DFY     45
CONECT      C2     3 N1   N3   H2
CONECT      C10    3 C11  O6   C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   C4   C1
CONECT      N9     3 C4   C8   CAA
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      C17    3 C22  C18  H17
CONECT      C1     3 C10  C5   C18
CONECT      C18    3 C19  C17  C1
CONECT      C23    4 C8   O24 H231 H232
CONECT      C8     4 N9   C23 H8C1 H8C2
CONECT      O24    2 C23  H24
CONECT      CAA    4 N9  HAA1 HAA2 HAA3
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H24    1 O24
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    DFY             45
HETNAM     DFY (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC
FORMUL      DFY    C21 H19 N3 O2

RESIDUE   DFZ     43
CONECT      C2     3 N1   N3   H2
CONECT      C10    3 C11  N90  C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   N90
CONECT      C5     3 C6   C4   C1
CONECT      N9     3 C4   C8   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N90    3 C10  C6   H90
CONECT      C17    3 C22  C18  H17
CONECT      C1     3 C10  C5   C18
CONECT      C18    3 C19  C17  C1
CONECT      C23    4 C8   O24 H231 H232
CONECT      C8     4 N9   C23 H8C1 H8C2
CONECT      O24    2 C23  H24
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 N9
CONECT      H90    1 N90
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H24    1 O24
END   
HET    DFZ             43
HETNAM     DFZ 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
FORMUL      DFZ    C20 H18 N4 O1

RESIDUE    DG     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    DG              37
HETNAM     DG  2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      DG     C10 H14 N5 O7 P1

RESIDUE   DG2     23
CONECT      C3     4 C4   O2   C7   H3
CONECT      C4     4 C3   O5   H41  H42
CONECT      O2     2 C3   P1
CONECT      O5     2 C4   P6
CONECT      O7     2 C7   H7
CONECT      O8     1 C7
CONECT      O9     2 P1   H9
CONECT      O10    2 P1   H10
CONECT      O11    1 P1
CONECT      P1     4 O2   O9   O10  O11
CONECT      C7     3 C3   O7   O8
CONECT      P6     4 O5   O15  O14  O13
CONECT      O15    1 P6
CONECT      O14    2 P6   H14
CONECT      O13    2 P6   H13
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 O7
CONECT      H9     1 O9
xxCONECT      H10    1 O10
xxCONECT      H14    1 O14
xxCONECT      H13    1 O13
END   
HET    DG2             23
HETNAM     DG2 2,3-DIPHOSPHOGLYCERIC ACID
FORMUL      DG2    C3 H8 O10 P2

RESIDUE   DG3     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    DG3             46
HETNAM     DG3 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE
FORMUL      DG3    C10 H16 N5 O12 P3

RESIDUE   DG6     30
CONECT      C1     4 O1   C2  HC11 HC12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HO1    1 O1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT      HO5    1 O5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    DG6             30
HETNAM     DG6 2-DEOXY-GLUCITOL-6-PHOSPHATE
FORMUL      DG6    C6 H15 O8 P1

RESIDUE   DGA    120
CONECT      CA1    3 CA2  OA1  OG1
CONECT      CA2    4 CA1  CA3 HA21 HA22
CONECT      CA3    4 CA2  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA5 HA41 HA42
CONECT      CA5    4 CA4  CA6 HA51 HA52
CONECT      CA6    4 CA5  CA7 HA61 HA62
CONECT      CA7    4 CA6  CA8 HA71 HA72
CONECT      CA8    4 CA7  CA9 HA81 HA82
CONECT      CA9    4 CA8  CAA HA91 HA92
CONECT      CAA    4 CA9  CBA HAT1 HAT2
CONECT      CBA    4 CAA  CCA HAE1 HAE2
CONECT      CCA    4 CBA  CDA HAW1 HAW2
CONECT      CDA    4 CCA  CEA HAH1 HAH2
CONECT      CEA    4 CDA  CFA HAF1 HAF2
CONECT      CFA    4 CEA  CGA HAN1 HAN2
CONECT      CGA    4 CFA  CHA HAS1 HAS2
CONECT      CHA    4 CGA  CIA HAV1 HAV2
CONECT      CIA    4 CHA HAG1 HAG2 HAG3
CONECT      OA1    1 CA1
CONECT      CB1    3 CB2  OB1  OG2
CONECT      CB2    4 CB1  CB3 HB21 HB22
CONECT      CB3    4 CB2  CB4 HB31 HB32
CONECT      CB4    4 CB3  CB5 HB41 HB42
CONECT      CB5    4 CB4  CB6 HB51 HB52
CONECT      CB6    4 CB5  CB7 HB61 HB62
CONECT      CB7    4 CB6  CB8 HB71 HB72
CONECT      CB8    4 CB7  CB9 HB81 HB82
CONECT      CB9    4 CB8  CAB HB91 HB92
CONECT      CAB    4 CB9  CBB HBT1 HBT2
CONECT      CBB    4 CAB  CCB HBE1 HBE2
CONECT      CCB    4 CBB  CDB HBW1 HBW2
CONECT      CDB    4 CCB  CEB HBH1 HBH2
CONECT      CEB    4 CDB  CFB HBF1 HBF2
CONECT      CFB    4 CEB  CGB HBN1 HBN2
CONECT      CGB    4 CFB  CHB HBS1 HBS2
CONECT      CHB    4 CGB  CIB HBV1 HBV2
CONECT      CIB    4 CHB HBG1 HBG2 HBG3
CONECT      OB1    1 CB1
CONECT      OG1    2 CA1  CG1
CONECT      CG1    4 OG1  CG2 HG11 HG12
CONECT      CG2    4 CG1  OG2  CG3  HG2
CONECT      OG2    2 CB1  CG2
CONECT      CG3    4 CG2  OXT HG31 HG32
CONECT      OXT    2 CG3  HXT
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA81    1 CA8
CONECT     HA82    1 CA8
CONECT     HA91    1 CA9
CONECT     HA92    1 CA9
CONECT     HAT1    1 CAA
CONECT     HAT2    1 CAA
CONECT     HAE1    1 CBA
CONECT     HAE2    1 CBA
CONECT     HAW1    1 CCA
CONECT     HAW2    1 CCA
CONECT     HAH1    1 CDA
CONECT     HAH2    1 CDA
CONECT     HAF1    1 CEA
CONECT     HAF2    1 CEA
CONECT     HAN1    1 CFA
CONECT     HAN2    1 CFA
CONECT     HAS1    1 CGA
CONECT     HAS2    1 CGA
CONECT     HAV1    1 CHA
CONECT     HAV2    1 CHA
CONECT     HAG1    1 CIA
CONECT     HAG2    1 CIA
CONECT     HAG3    1 CIA
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT     HB51    1 CB5
CONECT     HB52    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HB71    1 CB7
CONECT     HB72    1 CB7
CONECT     HB81    1 CB8
CONECT     HB82    1 CB8
CONECT     HB91    1 CB9
CONECT     HB92    1 CB9
CONECT     HBT1    1 CAB
CONECT     HBT2    1 CAB
CONECT     HBE1    1 CBB
CONECT     HBE2    1 CBB
CONECT     HBW1    1 CCB
CONECT     HBW2    1 CCB
CONECT     HBH1    1 CDB
CONECT     HBH2    1 CDB
CONECT     HBF1    1 CEB
CONECT     HBF2    1 CEB
CONECT     HBN1    1 CFB
CONECT     HBN2    1 CFB
CONECT     HBS1    1 CGB
CONECT     HBS2    1 CGB
CONECT     HBV1    1 CHB
CONECT     HBV2    1 CHB
CONECT     HBG1    1 CIB
CONECT     HBG2    1 CIB
CONECT     HBG3    1 CIB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HG2    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT      HXT    1 OXT
END   
HET    DGA            120
HETNAM     DGA DIACYL GLYCEROL
FORMUL      DGA    C39 H76 O5

RESIDUE   DGB     60
CONECT      CAK    3 CAF  CBA  HAK
CONECT      CAF    3 CAK  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAL  HAG
CONECT      CAL    3 CAG  CBA  HAL
CONECT      CBA    3 CAK  CAL  CAY
CONECT      CAY    3 CBA  OAB  NBC
CONECT      OAB    1 CAY
CONECT      NBC    3 CAY  CAU  CAT
CONECT      CAU    4 NBC  CAS HAU1 HAU2
CONECT      CAS    4 CAU  CBB HAS1 HAS2
CONECT      CAT    4 NBC  CAR HAT1 HAT2
CONECT      CAR    4 CAT  CBB HAR1 HAR2
CONECT      CBB    4 CAS  CAR  CAQ  HBB
CONECT      CAQ    4 CBB  CAO HAQ1 HAQ2
CONECT      CAO    4 CAQ  CAN HAO1 HAO2
CONECT      CAN    4 CAO  CAP HAN1 HAN2
CONECT      CAP    4 CAN  NAW HAP1 HAP2
CONECT      NAW    3 CAP  CAX  HAW
CONECT      CAX    3 NAW  OAA  CAC
CONECT      OAA    1 CAX
CONECT      CAC    4 CAX  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAZ HAD1 HAD2
CONECT      CAZ    3 CAD  CAJ  CAM
CONECT      CAJ    3 CAZ  CAH  HAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAH  NAV  HAI
CONECT      NAV    2 CAI  CAM
CONECT      CAM    3 CAZ  NAV  HAM
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HBB    1 CBB
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAW    1 NAW
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
END   
HET    DGB             60
HETSYN     DGB FK-866
HETNAM     DGB N-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-3-PYRIDIN-3-YLPROP
HETNAM   2 DGB ANAMIDE
FORMUL      DGB    C24 H31 N3 O2

RESIDUE   DGC     20
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HB
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HC
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    2 C6   H6A
CONECT      O6B    1 C6
CONECT      O1     2 C1   HA
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HB     1 O2
CONECT      H3     1 C3
CONECT      HC     1 O3
CONECT      H4     1 C4
CONECT      H6A    1 O6A
CONECT      HA     1 O1
END   
HET    DGC             20
HETNAM     DGC 4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANURONIC ACID
FORMUL      DGC    C6 H8 O6

RESIDUE   DGD    162
CONECT      C1A    3 C2A  O1A  O1G
CONECT      C2A    4 C1A  C3A HA21 HA22
CONECT      C3A    4 C2A  C4A HA31 HA32
CONECT      C4A    4 C3A  C5A HA41 HA42
CONECT      C5A    4 C4A  C6A HA51 HA52
CONECT      C6A    4 C5A  C7A HA61 HA62
CONECT      C7A    4 C6A  C8A HA71 HA72
CONECT      C8A    4 C7A  C9A HA81 HA82
CONECT      C9A    4 C8A  CAA HA91 HA92
CONECT      CAA    4 C9A  CBA HAT1 HAT2
CONECT      CBA    4 CAA  CCA HAE1 HAE2
CONECT      CCA    4 CBA  CDA HAW1 HAW2
CONECT      CDA    4 CCA  CEA HAH1 HAH2
CONECT      CEA    4 CDA  CFA HAF1 HAF2
CONECT      CFA    4 CEA  CGA HAN1 HAN2
CONECT      CGA    4 CFA  CHA HAS1 HAS2
CONECT      CHA    4 CGA  CIA HAV1 HAV2
CONECT      CIA    4 CHA HAG1 HAG2 HAG3
CONECT      O1A    1 C1A
CONECT      C1B    3 C2B  O1B  O2G
CONECT      C2B    4 C1B  C3B HB21 HB22
CONECT      C3B    4 C2B  C4B HB31 HB32
CONECT      C4B    4 C3B  C5B HB41 HB42
CONECT      C5B    4 C4B  C6B HB51 HB52
CONECT      C6B    4 C5B  C7B HB61 HB62
CONECT      C7B    4 C6B  C8B HB71 HB72
CONECT      C8B    4 C7B  C9B HB81 HB82
CONECT      C9B    4 C8B  CAB HB91 HB92
CONECT      CAB    4 C9B  CBB HBT1 HBT2
CONECT      CBB    4 CAB  CCB HBE1 HBE2
CONECT      CCB    4 CBB  CDB HBW1 HBW2
CONECT      CDB    4 CCB  CEB HBH1 HBH2
CONECT      CEB    4 CDB  CFB HBF1 HBF2
CONECT      CFB    4 CEB  CGB HBN1 HBN2
CONECT      CGB    4 CFB  CHB HBS1 HBS2
CONECT      CHB    4 CGB  CIB HBV1 HBV2
CONECT      CIB    4 CHB HBG1 HBG2 HBG3
CONECT      O1B    1 C1B
CONECT      O1G    2 C1A  C1G
CONECT      C1G    4 O1G  C2G HG11 HG12
CONECT      C2G    4 C1G  O2G  C3G  HG2
CONECT      O2G    2 C1B  C2G
CONECT      C3G    4 C2G  O3G HG31 HG32
CONECT      O3G    2 C3G  C1D
CONECT      C1D    4 O3G  C2D  O6D  HD1
CONECT      C2D    4 C1D  O2D  C3D  HD2
CONECT      O2D    2 C2D HO2D
CONECT      C3D    4 C2D  O3D  C4D  HD3
CONECT      O3D    2 C3D HO3D
CONECT      C4D    4 C3D  O4D  C5D  HD4
CONECT      O4D    2 C4D HO4D
CONECT      C5D    4 C4D  C6D  O6D  HD5
CONECT      O5D    2 C6D  C1E
CONECT      C6D    4 C5D  O5D HD61 HD62
CONECT      O6D    2 C1D  C5D
CONECT      C1E    4 O5D  C2E  O6E  HE1
CONECT      C2E    4 C1E  O2E  C3E  HE2
CONECT      O2E    2 C2E HO2E
CONECT      C3E    4 C2E  O3E  C4E  HE3
CONECT      O3E    2 C3E HO3E
CONECT      C4E    4 C3E  O4E  C5E  HE4
CONECT      O4E    2 C4E HO4E
CONECT      C5E    4 C4E  O6E  C6E  HE5
CONECT      O6E    2 C1E  C5E
CONECT      C6E    4 C5E  O5E HE61 HE62
CONECT      O5E    2 C6E HO5E
CONECT     HA21    1 C2A
CONECT     HA22    1 C2A
CONECT     HA31    1 C3A
CONECT     HA32    1 C3A
CONECT     HA41    1 C4A
CONECT     HA42    1 C4A
CONECT     HA51    1 C5A
CONECT     HA52    1 C5A
CONECT     HA61    1 C6A
CONECT     HA62    1 C6A
CONECT     HA71    1 C7A
CONECT     HA72    1 C7A
CONECT     HA81    1 C8A
CONECT     HA82    1 C8A
CONECT     HA91    1 C9A
CONECT     HA92    1 C9A
CONECT     HAT1    1 CAA
CONECT     HAT2    1 CAA
CONECT     HAE1    1 CBA
CONECT     HAE2    1 CBA
CONECT     HAW1    1 CCA
CONECT     HAW2    1 CCA
CONECT     HAH1    1 CDA
CONECT     HAH2    1 CDA
CONECT     HAF1    1 CEA
CONECT     HAF2    1 CEA
CONECT     HAN1    1 CFA
CONECT     HAN2    1 CFA
CONECT     HAS1    1 CGA
CONECT     HAS2    1 CGA
CONECT     HAV1    1 CHA
CONECT     HAV2    1 CHA
CONECT     HAG1    1 CIA
CONECT     HAG2    1 CIA
CONECT     HAG3    1 CIA
CONECT     HB21    1 C2B
CONECT     HB22    1 C2B
CONECT     HB31    1 C3B
CONECT     HB32    1 C3B
CONECT     HB41    1 C4B
CONECT     HB42    1 C4B
CONECT     HB51    1 C5B
CONECT     HB52    1 C5B
CONECT     HB61    1 C6B
CONECT     HB62    1 C6B
CONECT     HB71    1 C7B
CONECT     HB72    1 C7B
CONECT     HB81    1 C8B
CONECT     HB82    1 C8B
CONECT     HB91    1 C9B
CONECT     HB92    1 C9B
CONECT     HBT1    1 CAB
CONECT     HBT2    1 CAB
CONECT     HBE1    1 CBB
CONECT     HBE2    1 CBB
CONECT     HBW1    1 CCB
CONECT     HBW2    1 CCB
CONECT     HBH1    1 CDB
CONECT     HBH2    1 CDB
CONECT     HBF1    1 CEB
CONECT     HBF2    1 CEB
CONECT     HBN1    1 CFB
CONECT     HBN2    1 CFB
CONECT     HBS1    1 CGB
CONECT     HBS2    1 CGB
CONECT     HBV1    1 CHB
CONECT     HBV2    1 CHB
CONECT     HBG1    1 CIB
CONECT     HBG2    1 CIB
CONECT     HBG3    1 CIB
CONECT     HG11    1 C1G
CONECT     HG12    1 C1G
CONECT      HG2    1 C2G
CONECT     HG31    1 C3G
CONECT     HG32    1 C3G
CONECT      HD1    1 C1D
CONECT      HD2    1 C2D
CONECT     HO2D    1 O2D
CONECT      HD3    1 C3D
CONECT     HO3D    1 O3D
CONECT      HD4    1 C4D
CONECT     HO4D    1 O4D
CONECT      HD5    1 C5D
CONECT     HD61    1 C6D
CONECT     HD62    1 C6D
CONECT      HE1    1 C1E
CONECT      HE2    1 C2E
CONECT     HO2E    1 O2E
CONECT      HE3    1 C3E
CONECT     HO3E    1 O3E
CONECT      HE4    1 C4E
CONECT     HO4E    1 O4E
CONECT      HE5    1 C5E
CONECT     HE61    1 C6E
CONECT     HE62    1 C6E
CONECT     HO5E    1 O5E
END   
HET    DGD            162
HETNAM     DGD DIGALACTOSYL DIACYL GLYCEROL (DGDG)
FORMUL      DGD    C51 H96 O15

RESIDUE   DGG    125
CONECT      C16    4 C15 H161 H162 H163
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  HC91 HC92
CONECT      C8     4 C9   C7  HC81 HC82
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C5     4 C6   C4  HC51 HC52
CONECT      C4     4 C5   C3  HC41 HC42
CONECT      C3     4 C4   C2  HC31 HC32
CONECT      C2     4 C3   C1  HC21 HC22
CONECT      C1     3 C2   O1   O17
CONECT      O1     1 C1
CONECT      O17    2 C1   C17
CONECT      C17    4 O17  C19 H171 H172
CONECT      C19    4 C17  O19  C18 H191
CONECT      O19    2 C19  C21
CONECT      C21    3 O19  O21  C22
CONECT      O21    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C39 H291
CONECT      C30    4 C29  C39  C31 H301
CONECT      C39    4 C29  C30 H391 H392
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT      C18    4 C19  OP2 H181 H182
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 C18  P
CONECT      OP3    1 P
CONECT      OP4    2 P    C40
CONECT      C40    4 OP4  C41 H401 H402
CONECT      C41    4 C40  O42  C43 H411
CONECT      O42    2 C41 H421
CONECT      C43    4 C41  O44 H431 H432
CONECT      O44    2 C43 H441
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H181    1 C18
CONECT     H182    1 C18
xxCONECT     HOP1    1 OP1
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H421    1 O42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 O44
END   
HET    DGG            125
HETNAM     DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCT
HETNAM   2 DGG ANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL
FORMUL      DGG    C39 H75 O10 P1

RESIDUE   DGH     21
CONECT      N      3 CA   HN1  HA2
CONECT      CA     4 N    C    C1   HB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   HA
CONECT      C3     3 C2   C4   HD
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HE
CONECT      C5     3 C4   C6   HF
CONECT      C6     3 C1   C5   HC
CONECT      OXT    2 C    HG
CONECT      HN1    1 N
CONECT      HA2    1 N
CONECT      HB     1 CA
CONECT      HA     1 C2
CONECT      HD     1 C3
CONECT      HE     1 O4
CONECT      HF     1 C5
CONECT      HC     1 C6
CONECT      HG     1 OXT
END   
HET    DGH             21
HETNAM     DGH (2R)-AMINO(4-HYDROXYPHENYL)ACETIC ACID
FORMUL      DGH    C8 H9 N1 O3

RESIDUE   DGI     42
CONECT      O1B    1 PB
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
END   
HET    DGI             42
HETNAM     DGI 2'-DEOXYGUANOSINE-5'-DIPHOSPHATE
FORMUL      DGI    C10 H15 N5 O10 P2

RESIDUE   DGL     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    DGL             19
HETNAM     DGL D-GLUTAMIC ACID
FORMUL      DGL    C5 H9 N1 O4

RESIDUE   DGM     22
CONECT      C1     3 C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    DGM             22
HETNAM     DGM D-GLUCOPYRANOSYLIUM
FORMUL      DGM    C6 H11 O5 1+

RESIDUE   DGN     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HE21 HE22
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
END   
HET    DGN             20
HETNAM     DGN D-GLUTAMINE
FORMUL      DGN    C5 H10 N2 O3

RESIDUE   DGP     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    DGP             37
HETNAM     DGP 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      DGP    C10 H14 N5 O7 P1

RESIDUE   DGS     25
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O3   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   S
CONECT      O3     2 C3   C6
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O7     2 S    HO7
CONECT      O8     1 S
CONECT      O9     1 S
CONECT      S      4 O2   O7   O8   O9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT      HO7    1 O7
END   
HET    DGS             25
HETNAM     DGS 3,6-ANHYDRO-D-GALACTOSE-2-SULFATE
FORMUL      DGS    C6 H10 O8 S1

RESIDUE   DGT     47
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    DGT             47
HETNAM     DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
FORMUL      DGT    C10 H16 N5 O13 P3

RESIDUE   DGX    119
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C1X
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  O14  C15
CONECT      O14    2 C14 HO14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  C21  C22
CONECT      C21    4 C20  O21 H211 H212
CONECT      O21    2 C21  C23
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 O21  C22  O23
CONECT      O23    1 C23
CONECT      C1X    4 O3   C2X  O5X  H1X
CONECT      C2X    4 C1X  C3X H2X1 H2X2
CONECT      C3X    4 C2X  O3X  C4X  H3X
CONECT      O3X    2 C3X HOX3
CONECT      C4X    4 C3X  O4X  C5X  H4X
CONECT      O4X    2 C4X  C1Y
CONECT      C5X    4 C4X  O5X  C6X  H5X
CONECT      O5X    2 C1X  C5X
CONECT      C6X    4 C5X H6X1 H6X2 H6X3
CONECT      C1Y    4 O4X  C2Y  O5Y  H1Y
CONECT      C2Y    4 C1Y  C3Y H2Y1 H2Y2
CONECT      C3Y    4 C2Y  O3Y  C4Y  H3Y
CONECT      O3Y    2 C3Y HOY3
CONECT      C4Y    4 C3Y  O4Y  C5Y  H4Y
CONECT      O4Y    2 C4Y  C1Z
CONECT      C5Y    4 C4Y  O5Y  C6Y  H5Y
CONECT      O5Y    2 C1Y  C5Y
CONECT      C6Y    4 C5Y H6Y1 H6Y2 H6Y3
CONECT      C1Z    4 O4Y  C2Z  O5Z  H1Z
CONECT      C2Z    4 C1Z  C3Z H2Z1 H2Z2
CONECT      C3Z    4 C2Z  O3Z  C4Z  H3Z
CONECT      O3Z    2 C3Z HOZ3
CONECT      C4Z    4 C3Z  O4Z  C5Z  H4Z
CONECT      O4Z    2 C4Z HOZ4
CONECT      C5Z    4 C4Z  O5Z  C6Z  H5Z
CONECT      O5Z    2 C1Z  C5Z
CONECT      C6Z    4 C5Z H6Z1 H6Z2 H6Z3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H1X    1 C1X
CONECT     H2X1    1 C2X
CONECT     H2X2    1 C2X
CONECT      H3X    1 C3X
CONECT     HOX3    1 O3X
CONECT      H4X    1 C4X
CONECT      H5X    1 C5X
CONECT     H6X1    1 C6X
CONECT     H6X2    1 C6X
CONECT     H6X3    1 C6X
CONECT      H1Y    1 C1Y
CONECT     H2Y1    1 C2Y
CONECT     H2Y2    1 C2Y
CONECT      H3Y    1 C3Y
CONECT     HOY3    1 O3Y
CONECT      H4Y    1 C4Y
CONECT      H5Y    1 C5Y
CONECT     H6Y1    1 C6Y
CONECT     H6Y2    1 C6Y
CONECT     H6Y3    1 C6Y
CONECT      H1Z    1 C1Z
CONECT     H2Z1    1 C2Z
CONECT     H2Z2    1 C2Z
CONECT      H3Z    1 C3Z
CONECT     HOZ3    1 O3Z
CONECT      H4Z    1 C4Z
CONECT     HOZ4    1 O4Z
CONECT      H5Z    1 C5Z
CONECT     H6Z1    1 C6Z
CONECT     H6Z2    1 C6Z
CONECT     H6Z3    1 C6Z
END   
HET    DGX            119
HETNAM     DGX DIGOXIN
FORMUL      DGX    C41 H64 O14

RESIDUE   DGY     13
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      C2     4 C1   O3   C3   H2
CONECT      O3     2 C2   H3
CONECT      C3     4 C2   O4  H3C1 H3C2
CONECT      O4     2 C3   H4
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 O4
END   
HET    DGY             13
HETNAM     DGY (2R)-2,3-DIHYDROXYPROPANOIC ACID
FORMUL      DGY    C3 H6 O4

RESIDUE   DH1     47
CONECT      C16    4 O1  H161 H162 H163
CONECT      O1     2 C16  C2'
CONECT      C2'    3 O1   C3'  C1'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  C52
CONECT      C52    4 O5'  C1  H521 H522
CONECT      C1     4 C52  C3   H11  H12
CONECT      C3     4 C1   C7   H31  H32
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     3 C7   O9   O10
CONECT      O9     2 C8   HO9
CONECT      O10    1 C8
CONECT      C6'    3 C5'  C1'  H6'
CONECT      C1'    3 C2'  C6'  C51
CONECT      C51    4 C1'  C5  H511 H512
CONECT      C5     3 C51  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N4
CONECT      N4     3 C4  HN41 HN42
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO9    1 O9
CONECT      H6'    1 C6'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H6     1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    DH1             47
HETNAM     DH1 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PY
HETNAM   2 DH1 RIMIDINE
FORMUL      DH1    C17 H22 N4 O4

RESIDUE   DH2     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O30
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   HB
CONECT      C6     3 C1   C5   O29
CONECT      C9     3 C3   C10  O13
CONECT      C10    4 C9   C11  O27  HD
CONECT      C11    4 C10  C14  O12  H11
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C14  C18  H19
CONECT      O12    2 C4   C11
CONECT      O13    1 C9
CONECT      O23    2 C18  H23
CONECT      O24    2 C17  H24
CONECT      O27    2 C10  H27
CONECT      O29    2 C6   HC
CONECT      O30    2 C2   HA
CONECT      H1     1 C1
CONECT      HB     1 C5
CONECT      HD     1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H23    1 O23
CONECT      H24    1 O24
CONECT      H27    1 O27
CONECT      HC     1 O29
CONECT      HA     1 O30
END   
HET    DH2             34
HETSYN     DH2 (2S,3S)-TRANS-DIHYDROQUERCETIN
HETNAM     DH2 (2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DI
HETNAM   2 DH2 HYDRO-4H-CHROMEN-4-ONE
FORMUL      DH2    C15 H12 O7

RESIDUE   DH3     49
CONECT      N4     3 C4  HN41 HN42
CONECT      C4     3 N4   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   C51
CONECT      C51    4 C5   C1' H511 H512
CONECT      C1'    3 C51  C6'  C2'
CONECT      C6'    3 C1'  C52  H6'
CONECT      C52    3 C6'  C53  C4'
CONECT      C53    2 C52  C54
CONECT      C54    2 C53  C1
CONECT      C1     4 C54  C3   H11  H12
CONECT      C3     4 C1   C7   H31  H32
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     3 C7   O10  O9
CONECT      O10    1 C8
CONECT      O9     2 C8   HO9
CONECT      C4'    3 C52  O5   C3'
CONECT      O5     2 C4'  C5'
CONECT      C5'    4 O5  H5'1 H5'2 H5'3
CONECT      C3'    3 C4'  O4   C2'
CONECT      O4     2 C3'  C4B
CONECT      C4B    4 O4  H4'1 H4'2 H4'3
CONECT      C2'    3 C1'  C3'  H2'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H6     1 C6
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H6'    1 C6'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO9    1 O9
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     H4'1    1 C4B
CONECT     H4'2    1 C4B
CONECT     H4'3    1 C4B
CONECT      H2'    1 C2'
END   
HET    DH3             49
HETNAM     DH3 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNY
HETNAM   2 DH3 L)]BENZYL PYRIMIDINE
FORMUL      DH3    C19 H22 N4 O4

RESIDUE   DH9     91
CONECT      C22    4 C21 H221 H222 H223
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C2' H171 H172
CONECT      C2'    4 C17  C1'  C3'  H2'
CONECT      C1'    3 C2'  O1'  O2'
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  O4'  C6'  H5'
CONECT      O4'    2 C5'  C23
CONECT      C23    3 O4'  O5'  C24
CONECT      O5'    1 C23
CONECT      C24    4 C23  C26  N1'  H24
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      N1'    3 C24  C25 HN1'
CONECT      C25    3 N1'  O6'  H25
CONECT      O6'    1 C25
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  C10 H9'1 H9'2
CONECT      C10    4 C9'  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H2'    1 C2'
xxCONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H5'    1 C5'
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     HN1'    1 N1'
CONECT      H25    1 C25
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    DH9             91
HETNAM     DH9 (2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXY
HETNAM   2 DH9 HEXADECANOIC ACID
FORMUL      DH9    C29 H55 N1 O6

RESIDUE   DHA     11
CONECT      N      3 CA   H    H2
CONECT      CA     3 N    CB   C
CONECT      CB     3 CA   HB1  HB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXT    1 OXT
END   
HET    DHA             11
HETSYN     DHA 2,3-DIDEHYDROALANINE
HETNAM     DHA 2-AMINO-ACRYLIC ACID
FORMUL      DHA    C3 H5 N1 O2

RESIDUE   DHB     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    DHB             17
HETNAM     DHB 3,4-DIHYDROXYBENZOIC ACID
FORMUL      DHB    C7 H6 O4

RESIDUE   DHC     21
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C1'  HC3
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  O3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O4'    2 C4'  H4'
CONECT      O3'    2 C3'  H3'
CONECT      O2     2 C1   HO2
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H4'    1 O4'
CONECT      H3'    1 O3'
CONECT      HO2    1 O2
END   
HET    DHC             21
HETSYN     DHC 3,4-DIHYDROXYCINNAMIC ACID
HETNAM     DHC CAFFEIC ACID
FORMUL      DHC    C9 H8 O4

RESIDUE   DHD     15
CONECT      C1     3 C2   O11  O12
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   O51  O52
CONECT      O11    1 C1
CONECT      O12    2 C1   HO1
CONECT      O51    2 C5   HO5
CONECT      O52    1 C5
CONECT      O4     1 C4
CONECT      O2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO1    1 O12
CONECT      HO5    1 O51
END   
HET    DHD             15
HETNAM     DHD 2,4-DIOXO-PENTANEDIOIC ACID
FORMUL      DHD    C5 H4 O6

RESIDUE   DHE     81
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  OMB  C3B
CONECT      OMB    1 C2B
CONECT      C3B    4 C2B  CGB  CAB  C4B
CONECT      CGB    4 C3B HGB1 HGB2 HGB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    3 CAB  O1B  O2B
CONECT      O1B    1 CBB
CONECT      O2B    2 CBB  H2B
CONECT      C4B    3 CHC  NB   C3B
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  OMC  C3C
CONECT      OMC    1 C2C
CONECT      C3C    4 C2C  CGC  CAC  C4C
CONECT      CGC    4 C3C HGC1 HGC2 HGC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    3 CAC  O1C  O2C
CONECT      O1C    1 CBC
CONECT      O2C    2 CBC  H2C
CONECT      C4C    3 CHD  NC   C3C
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HGB1    1 CGB
CONECT     HGB2    1 CGB
CONECT     HGB3    1 CGB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
xxCONECT      H2B    1 O2B
CONECT     HGC1    1 CGC
CONECT     HGC2    1 CGC
CONECT     HGC3    1 CGC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
xxCONECT      H2C    1 O2C
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    DHE             81
HETNAM     DHE HEME D
FORMUL      DHE    C34 H32 Fe1 N4 O10

RESIDUE   DHF     53
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   C9
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    DHF             53
HETNAM     DHF DIHYDROFOLIC ACID
FORMUL      DHF    C19 H21 N7 O6

RESIDUE   DHG     70
CONECT      C1     3 C2   O1   N
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      O1     1 C1
CONECT      N      3 C1   CH2  HN
CONECT      CH1    4 CH2  O3P HH11 HH12
CONECT      CH2    4 N    CH1  CH3  HH2
CONECT      CH3    4 CH2  CH4 HH31 HH32
CONECT      CH4    4 CH3  CH5 HH41 HH42
CONECT      CH5    4 CH4  CH6 HH51 HH52
CONECT      CH6    4 CH5 HH61 HH62 HH63
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 CH1  P
CONECT      P      4 O1P  O2P  O3P  OG1
CONECT      OG1    2 P    CG1
CONECT      CG1    4 OG1  CG2 HG11 HG12
CONECT      CG2    4 CG1  OG2 HG21 HG22
CONECT      OG2    2 CG2 HOG2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN     1 N
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT      HH2    1 CH2
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH41    1 CH4
CONECT     HH42    1 CH4
CONECT     HH51    1 CH5
CONECT     HH52    1 CH5
CONECT     HH61    1 CH6
CONECT     HH62    1 CH6
CONECT     HH63    1 CH6
xxCONECT     HOP2    1 O2P
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HOG2    1 OG2
END   
HET    DHG             70
HETNAM     DHG PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ES
HETNAM   2 DHG TER
FORMUL      DHG    C20 H42 N1 O6 P1

RESIDUE   DHH     27
CONECT      NP1    3 C02 HP11 HP12
CONECT      C02    4 NP1  C03  C06  H02
CONECT      C03    3 C02  O04  O05
CONECT      O04    2 C03  H04
CONECT      O05    1 C03
CONECT      C06    4 C02  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  O1   O2   H10
CONECT      O1     2 C10  HO1
CONECT      O2     2 C10  HO2
CONECT     HP11    1 NP1
CONECT     HP12    1 NP1
CONECT      H02    1 C02
xxCONECT      H04    1 O04
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H10    1 C10
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    DHH             27
HETNAM     DHH (S)-2-AMINO-7,7-DIHYDROXYHEPTANOIC ACID
FORMUL      DHH    C7 H15 N1 O4

RESIDUE   DHI     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      HXT    1 OXT
END   
HET    DHI             21
HETNAM     DHI D-HISTIDINE
FORMUL      DHI    C6 H10 N3 O2 1+

RESIDUE   DHJ     26
CONECT      O2     1 C3
CONECT      C3     3 O2   O4   C1
CONECT      O4     2 C3   HO4
CONECT      C1     4 C3   C7   H2   H1
CONECT      C7     4 C1   P1   H3   H7
CONECT      P1     4 C7   O6   O7   C6
CONECT      O6     1 P1
CONECT      O7     2 P1   HO7
CONECT      C6     4 P1   C5   H61  H62
CONECT      C5     3 C6   O5   C4
CONECT      O5     1 C5
CONECT      C4     4 C5   C2   H41  H42
CONECT      C2     3 C4   O1   O3
CONECT      O1     1 C2
CONECT      O3     2 C2   HO3
CONECT      HO4    1 O4
CONECT      H2     1 C1
CONECT      H3     1 C7
xxCONECT      HO7    1 O7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H7     1 C7
END   
HET    DHJ             26
HETSYN     DHJ 4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC ACID
HETNAM     DHJ 4-(2-CARBOXYETHYL)(HYDROXY)PHOSPHORYL]-3-OXOBUTANOIC AC
HETNAM   2 DHJ ID
FORMUL      DHJ    C7 H11 O7 P1

RESIDUE   DHK     22
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   C6   O5   H5
CONECT      C1     4 C2   C6   C    H1
CONECT      C6     4 C5   C1  H6C1 H6C2
CONECT      C      3 C1   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HC
CONECT      O5     2 C5   HB
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HC     1 O2
CONECT      HB     1 O5
END   
HET    DHK             22
HETNAM     DHK 3-DEHYDROSHIKIMATE
FORMUL      DHK    C7 H10 O5

RESIDUE   DHL     11
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA2  HA3
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HS
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HS     1 SG
END   
HET    DHL             11
HETSYN     DHL 2,3-DESHYDROLANTHIONINE
HETNAM     DHL 2-AMINO-ETHANETHIOL
FORMUL      DHL    C2 H7 N1 S1

RESIDUE   DHM     31
CONECT      C7     3 C6   H72  H71
CONECT      C6     3 C7   C5   H61
CONECT      C5     4 C6   C4   C10  H5
CONECT      C4     4 C5   C3   H42  H41
CONECT      C3     4 C4   C2   H32  H31
CONECT      C2     4 C3   C1   H22  H21
CONECT      C1     4 C2   C8   C9   O1
CONECT      C8     4 C1   H83  H82  H81
CONECT      C9     4 C1   H93  H92  H91
CONECT      C10    4 C5  H103 H102 H101
CONECT      O1     2 C1   H1
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H61    1 C6
CONECT      H5     1 C5
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H83    1 C8
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H93    1 C9
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      H1     1 O1
END   
HET    DHM             31
HETNAM     DHM 2,6-DIMETHYL-7-OCTEN-2-OL
FORMUL      DHM    C10 H20 O1

RESIDUE   DHN     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   OG   HD1  HD2
CONECT      OG     2 CD   HOG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HOG    1 OG
CONECT      HXT    1 OXT
END   
HET    DHN             20
HETNAM     DHN 5-HYDROXY NORVALINE
FORMUL      DHN    C5 H11 N1 O3

RESIDUE   DHO     68
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   HC7  H7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      O25    1 C24
CONECT      C24    3 C23  O25  O26
CONECT      O26    2 C24  H26
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HC7    1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
xxCONECT      H26    1 O26
END   
HET    DHO             68
HETNAM     DHO DEOXYCHOLIC ACID
FORMUL      DHO    C24 H40 O4

RESIDUE   DHP     41
CONECT      N1     3 C2   C3   HN1
CONECT      C1     3 O3   C2   C4
CONECT      O3     2 C1   HO3
CONECT      C2     3 N1   C1   O2
CONECT      O2     1 C2
CONECT      C3     3 N1   O1   C4
CONECT      O1     1 C3
CONECT      C4     3 C1   C3   C5
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      HN1    1 N1
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DHP             41
HETNAM     DHP 3-DECYL-2,5-DIOXO-4-HYDROXY-3-PYRROLINE
FORMUL      DHP    C14 H23 N1 O3

RESIDUE   DHQ     23
CONECT      C1     3 O    N2   C8A
CONECT      O      1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   C4A  H41  H42
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      C9     4 C5   H91  H92  H93
CONECT      HN2    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    DHQ             23
HETNAM     DHQ 3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE
FORMUL      DHQ    C10 H11 N1 O1

RESIDUE   DHR     18
CONECT      N2     1 C2
CONECT      C2     2 N2   C1
CONECT      C3     3 C4   C8   C1
CONECT      C4     3 C3   C5   H4
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   O6
CONECT      O6     2 C6   H6
CONECT      C1     4 C2   C3   O1   H1
CONECT      O1     2 C1   HO1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H6     1 O6
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    DHR             18
HETNAM     DHR (2S)-HYDROXY(4-HYDROXYPHENYL)ETHANENITRILE
FORMUL      DHR    C8 H7 N1 O2

RESIDUE   DHS     22
CONECT      N      3 C3   HN1  HN2
CONECT      C1     3 C6   C7   C2
CONECT      C3     4 N    C4   C2   H3
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   O4   O5
CONECT      C2     3 C1   C3   H2
CONECT      O2     2 C4   HO2
CONECT      O3     2 C5   HO3
CONECT      O4     1 C7
CONECT      O5     1 C7
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    DHS             22
HETNAM     DHS 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE
FORMUL      DHS    C7 H10 N1 O4 1-

RESIDUE   DHT     51
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17  HO7
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      HO7    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    DHT             51
HETNAM     DHT DIHYDROTESTOSTERONE
FORMUL      DHT    C19 H30 O2

RESIDUE   DHU     36
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    DHU             36
HETNAM     DHU 5,6-DIHYDROURIDINE-5'-PHOSPHATE
FORMUL      DHU    C9 H15 N2 O9 P1

RESIDUE   DHY     20
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O1   O2
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DHY             20
HETNAM     DHY 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID
FORMUL      DHY    C8 H8 O4

RESIDUE   DHZ     30
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  HO5
CONECT      HN3    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HO5    1 O5'
END   
HET    DHZ             30
HETNAM     DHZ 3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLEOSIDE
FORMUL      DHZ    C9 H14 N2 O5

RESIDUE    DI     35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 C2
END   
HET    DI              35
HETNAM     DI  2'-DEOXYINOSINE-5'-MONOPHOSPHATE
FORMUL      DI     C10 H13 N4 O7 P1

RESIDUE   DI2     64
CONECT      B1     3 C    O    O1
CONECT      C      4 B1   C2   N    H
CONECT      C2     4 C    C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      C6     4 C7   C8   N2   H6
CONECT      C7     3 C6   N    O2
CONECT      C8     4 C6   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N2  H101 H102
CONECT      C11    3 C13  N2   O3
CONECT      C12    4 C13  C20 H121 H122
CONECT      C13    4 C11  C12  N3   H13
CONECT      C14    3 C15  N3   O4
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C12  C19  C21
CONECT      C21    3 C16  C20  H21
CONECT      N      3 C    C7   HN
CONECT      N1     3 C5  HN11 HN12
CONECT      N2     3 C6   C10  C11
CONECT      N3     3 C13  C14  HN3
CONECT      O      2 B1   HO
CONECT      O1     2 B1   HO1
CONECT      O2     1 C7
CONECT      O3     1 C11
CONECT      O4     1 C14
CONECT      H      1 C
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      HN     1 N
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN3    1 N3
CONECT      HO     1 O
CONECT      HO1    1 O1
END   
HET    DI2             64
HETNAM     DI2 AC-(D)PHE-PRO-BOROLYS-OH
FORMUL      DI2    C21 H33 B1 N4 O5

RESIDUE   DI3     67
CONECT      B1     3 C    O    O1
CONECT      C      4 B1   C2   N    H
CONECT      C2     4 C    C3   H21 H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   N1   N2
CONECT      C7     4 C8   C9   N3   H7
CONECT      C8     3 C7   N    O2
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N3  H111 H112
CONECT      C12    3 C14  N3   O3
CONECT      C13    4 C14  C21 H131 H132
CONECT      C14    4 C12  C13  N4   H14
CONECT      C15    3 C16  N4   O4
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  C22
CONECT      C22    3 C17  C21  H22
CONECT      N      3 C    C8   HN
CONECT      N1     2 C6   HN1
CONECT      N2     3 C6  HN21 HN22
CONECT      N3     3 C7   C11  C12
CONECT      N4     3 C14  C15  HN4
CONECT      O      2 B1   HO
CONECT      O1     2 B1   HO1
CONECT      O2     1 C8
CONECT      O3     1 C12
CONECT      O4     1 C15
CONECT      H      1 C
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      HO     1 O
CONECT      HO1    1 O1
END   
HET    DI3             67
HETNAM     DI3 AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH
FORMUL      DI3    C22 H34 B1 N5 O5

RESIDUE   DI4     67
CONECT      B1     3 C    O    O1
CONECT      C      4 B1   C2   N    H
CONECT      C2     4 C    C3   H21 H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N1   H61  H62
CONECT      C7     4 C8   C9   N2   H7
CONECT      C8     3 C7   N    O2
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N2  H111 H112
CONECT      C12    3 C14  N2   O3
CONECT      C13    4 C14  C21 H131 H132
CONECT      C14    4 C12  C13  N3   H14
CONECT      C15    3 C16  N3   O4
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  C22
CONECT      C22    3 C17  C21  H22
CONECT      N      3 C    C8   HN
CONECT      N1     3 C6  HN11 HN12
CONECT      N2     3 C7   C11  C12
CONECT      N3     3 C14  C15  HN3
CONECT      O      2 B1   HO
CONECT      O1     2 B1   HO1
CONECT      O2     1 C8
CONECT      O3     1 C12
CONECT      O4     1 C15
CONECT      H      1 C
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      HN     1 N
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN3    1 N3
CONECT      HO     1 O
CONECT      HO1    1 O1
END   
HET    DI4             67
HETNAM     DI4 AC-(D)PHE-PRO-BOROHOMOLYS-OH
FORMUL      DI4    C22 H35 B1 N4 O5

RESIDUE   DI5     61
CONECT      B1     3 C    O    O1
CONECT      C      4 B1   C2   N    H
CONECT      C2     4 C    C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N1   H41  H42
CONECT      C6     3 C5   N    O2
CONECT      C5     4 C6   C7   N2   H5
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N2   H91  H92
CONECT      C10    3 C12  N2   O3
CONECT      C11    4 C12  C19 H111 H112
CONECT      C12    4 C10  C11  N3   H12
CONECT      C13    3 C14  N3   O4
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C16  C20  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C11  C18  C20
CONECT      C20    3 C15  C19  H20
CONECT      N      3 C    C6   HN
CONECT      N1     3 C4  HN11 HN12
CONECT      N2     3 C5   C9   C10
CONECT      N3     3 C12  C13  HN3
CONECT      O      2 B1   HO
CONECT      O1     2 B1   HO1
CONECT      O2     1 C6
CONECT      O3     1 C10
CONECT      O4     1 C13
CONECT      H      1 C
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      HN     1 N
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN3    1 N3
CONECT      HO     1 O
CONECT      HO1    1 O1
END   
HET    DI5             61
HETNAM     DI5 AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH
FORMUL      DI5    C20 H31 B1 N4 O5

RESIDUE   DI6     20
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   N4   C6   H3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N1   N4   O5
CONECT      O5     1 C5
CONECT      C6     4 C3   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   O9   O10
CONECT      O9     1 C8
CONECT      O10    2 C8  HO10
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HO10    1 O10
END   
HET    DI6             20
HETNAM     DI6 3-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]PROPANOIC ACID
FORMUL      DI6    C6 H8 N2 O4

RESIDUE   DI9     35
CONECT      CAB    4 CAJ  CAC HAB1 HAB2
CONECT      CAJ    4 CAB  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAC HAL1 HAL2
CONECT      CAC    4 CAB  CAL  OAD  HAC
CONECT      OAD    2 CAC  PAE
CONECT      PAE    4 OAD  NAM  OAA  OAF
CONECT      NAM    3 PAE HAM1 HAM2
CONECT      OAA    1 PAE
CONECT      OAF    2 PAE  CAG
CONECT      CAG    4 OAF  CAH  CAN  HAG
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAO HAI1 HAI2
CONECT      CAO    4 CAI  CAN HAO1 HAO2
CONECT      CAN    4 CAG  CAO HAN1 HAN2
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAC    1 CAC
CONECT     HAM1    1 NAM
CONECT     HAM2    1 NAM
CONECT      HAG    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
END   
HET    DI9             35
HETNAM     DI9 DICYCLOPENTYL PHOSPHORAMIDATE
FORMUL      DI9    C10 H20 N1 O3 P1

RESIDUE   DIA     30
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   N8  HC81 HC82
CONECT      N8     3 C8  HN81 HN82
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    DIA             30
HETSYN     DIA 1,8-DIAMINOOCTANE; OCTAMETHYLENEDIAMINE; 1,8-OCTANEDIAM
HETSYN   2 DIA INE
HETNAM     DIA OCTANE 1,8-DIAMINE
FORMUL      DIA    C8 H20 N2

RESIDUE   DIB     21
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   ND   HG1  HG2
CONECT      ND     3 CG   CE1  CE2
CONECT      CE1    4 ND  HE11 HE12 HE13
CONECT      CE2    4 ND  HE21 HE22 HE23
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
END   
HET    DIB             21
HETNAM     DIB 3-AMINO-(DIMETHYLPROPYLAMINE)
FORMUL      DIB    C5 H14 N2

RESIDUE   DIC     17
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O7   O1
CONECT      O7     1 C7
CONECT      C8     3 C3   C9   CL1
CONECT      C9     3 C8   O1   CL2
CONECT      O1     2 C7   C9
CONECT      CL1    1 C8
CONECT      CL2    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DIC             17
HETNAM     DIC 3,4-DICHLOROISOCOUMARIN
FORMUL      DIC    C9 H4 Cl2 O2

RESIDUE   DID     52
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C9     3 C4   N1   N2
CONECT      N1     3 C9  HN11 HN12
CONECT      N2     2 C9   HN2
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C10  H81  H82
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C8' H111 H112
CONECT      C8'    4 C11  C7' H8'1 H8'2
CONECT      C7'    4 C8'  O1' H7'1 H7'2
CONECT      O1'    2 C7'  C1'
CONECT      C1'    3 O1'  C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  C9'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C9'    3 C4'  N1'  N2'
CONECT      N1'    3 C9' H1'1 H1'2
CONECT      N2'    2 C9'  H1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT      H1     1 N2'
END   
HET    DID             52
HETNAM     DID 4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE
FORMUL      DID    C20 H26 N4 O2

RESIDUE   DIF     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   CL4  C5
CONECT      CL4    1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C3   C8   HN1
CONECT      C7     3 C8   C12  C13
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C7   C14 H131 H132
CONECT      C14    3 C13  O1   O2
CONECT      O1     2 C14  HO1
CONECT      O2     1 C14
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HO1    1 O1
END   
HET    DIF             30
HETSYN     DIF DICLOFENAC
HETNAM     DIF 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID
FORMUL      DIF    C14 H11 Cl2 N1 O2

RESIDUE   DIG     24
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   N5   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N5     3 C2   C5   HN5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN5    1 N5
END   
HET    DIG             24
HETNAM     DIG 2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL
FORMUL      DIG    C6 H13 N1 O4

RESIDUE   DIH     38
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C6'    4 C4'  N1' H6'1 H6'2
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    4 C6'  C2'  C10  H1'
CONECT      C10    4 N1'  C9  H101 H102
CONECT      C9     3 C10  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   H7
CONECT      C5     4 N7   C6   C4   H5
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     4 C9   C5   N3   H4
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 N1'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
END   
HET    DIH             38
HETSYN     DIH 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-H,
HETSYN   2 DIH  (3R,4R)-N-[9-DEAZAHYPOXANTHIN-9-YL)METHYL]-4-HYDROXYME
HETSYN   3 DIH THYL-PYRROLIDIN-3-OL
HETNAM     DIH 3-HYDROXY-4-HYDROXYMETHYL-1-(4-OXO-4,4A,5,7A-TETRAHYDRO
HETNAM   2 DIH -3H-PYRROLO[3,2-D]PYRIMIDIN-7-YLMETHYL)-PYRROLIDINIUM
FORMUL      DIH    C12 H19 N4 O3 1+

RESIDUE   DII     28
CONECT      P1     4 O1   O2   O3   C7
CONECT      O1     1 P1
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   C3   H1
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      O3     2 P1   C4
CONECT      C4     4 O3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 P1   H71  H72  H73
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    DII             28
HETNAM     DII METHYLPHOSPHONIC ACID DIISOPROPYL ESTER
FORMUL      DII    C7 H17 O3 P1

RESIDUE   DIL     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    DIL             22
HETNAM     DIL D-ISOLEUCINE
FORMUL      DIL    C6 H13 N1 O2

RESIDUE   DIM     46
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   H1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   N2   C4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   N3   C6
CONECT      N3     3 C3   C4   C5
CONECT      C4     3 C2   N3   H4
CONECT      C5     4 N3   H51  H52  H53
CONECT      C6     3 C3   O2   N4
CONECT      O2     1 C6
CONECT      N4     3 C6   C7   HN4
CONECT      C7     3 N4   N5   C9
CONECT      N5     2 C7   C8
CONECT      C8     3 N5   N6   C11
CONECT      N6     3 C8   C9   C10
CONECT      C9     3 C7   N6   H9
CONECT      C10    4 N6  H101 H102 H103
CONECT      C11    3 C8   O3   N7
CONECT      O3     1 C11
CONECT      N7     3 C11  C12  HN7
CONECT      C12    4 N7   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  N9   N8
CONECT      N9     3 C14 HN91 HN92
CONECT      N8     3 C14 HN81 HN82
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN7    1 N7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    DIM             46
HETNAM     DIM DIIMIDAZOLE LEXITROPSIN
FORMUL      DIM    C14 H20 N9 O3 1+

RESIDUE   DIN     20
CONECT      C1     3 C2   C8   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C10  H5
CONECT      C6     3 O1   C9   C10
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C1   C7   H8
CONECT      O1     2 C6   HO1
CONECT      O2     2 C3   HO2
CONECT      C9     3 C6   C7   H9
CONECT      C10    3 C1   C5   C6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H9     1 C9
END   
HET    DIN             20
HETNAM     DIN 1,6-DIHYDROXY NAPHTHALENE
FORMUL      DIN    C10 H8 O2

RESIDUE   DIO     14
CONECT      C1     4 C1'  O1   H11  H12
CONECT      C2     4 C2'  O1   H21  H22
CONECT      C1'    4 C1   O1' H1'1 H1'2
CONECT      C2'    4 C2   O1' H2'1 H2'2
CONECT      O1     2 C1   C2
CONECT      O1'    2 C1'  C2'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    DIO             14
HETNAM     DIO 1,4-DIETHYLENE DIOXIDE
FORMUL      DIO    C4 H8 O2

RESIDUE   DIP     34
CONECT      N      3 C1   C1'  HN
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      C1'    4 N    C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      HN     1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    DIP             34
HETNAM     DIP DIPENTYLAMINE
FORMUL      DIP    C10 H23 N1

RESIDUE   DIQ     33
CONECT      N1     3 CM   C2   C8
CONECT      CM     4 N1   HM1  HM2  HM3
CONECT      C2     4 N1   C    C3   H2
CONECT      C      3 C2   O    OXT
CONECT      O      1 C
CONECT      C3     4 C2   C3A  H31  H32
CONECT      C3A    4 C3   C4   C7A  H3A
CONECT      C4     4 C3A  C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C7A  H71  H72
CONECT      C7A    4 C3A  C7   C8   H7A
CONECT      C8     4 N1   C7A  H81  H82
CONECT      OXT    2 C    HXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H3A    1 C3A
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H7A    1 C7A
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HXT    1 OXT
END   
HET    DIQ             33
HETNAM     DIQ 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID
FORMUL      DIQ    C11 H19 N1 O2

RESIDUE   DIR     21
CONECT      CA     4 CB   N    C    HA
CONECT      CB     4 CA   NG   HB2  HB3
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   OXT  O
CONECT      NG     3 CB   CD   HG
CONECT      CD     3 NG   NH1  NH2
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      NH1    2 CD   OH1
CONECT      NH2    3 CD  HH21 HH22
CONECT      OH1    2 NH1  HH1
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HG     1 NG
CONECT      HXT    1 OXT
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HH1    1 OH1
END   
HET    DIR             21
HETSYN     DIR DINOR-N(OMEGA)-HYDROXY-L-ARGININE
HETNAM     DIR 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}ALANINE
FORMUL      DIR    C4 H10 N4 O3

RESIDUE   DIS      3
CONECT      O      2 H1   H2
CONECT      H1     1 O
CONECT      H2     1 O
END   
HET    DIS              3
HETNAM     DIS DISORDERED SOLVENT
FORMUL      DIS    H2 O1

RESIDUE   DIT    104
CONECT      C1     3 N2   C17  H1
CONECT      N2     3 C1   C3   C19
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C6   C12  H5
CONECT      C6     3 C5   C13  H6
CONECT      N7     3 C13  C14  HN7
CONECT      C8     3 C9   C14  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C11
CONECT      O10    2 C10  C18
CONECT      C11    3 C10  C15  H11
CONECT      C12    3 C4   C5   C17
CONECT      C13    3 C6   N7   C16
CONECT      C14    3 N7   C8   C15
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C1   C12  C16
CONECT      C18    4 O10 H181 H182 H183
CONECT      C19    4 N2   C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C26
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  COX  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 N21  C25 H261 H262
CONECT      C1X    3 N2X  CHX  H1X
CONECT      N2X    3 C1X  C3X  CJX
CONECT      C3X    3 N2X  C4X  H3X
CONECT      C4X    3 C3X  CCX  H4X
CONECT      C5X    3 C6X  CCX  H5X
CONECT      C6X    3 C5X  CDX  H6X
CONECT      N7X    3 CDX  CEX HN7X
CONECT      C8X    3 C9X  CEX  H8X
CONECT      C9X    3 C8X  CAX  H9X
CONECT      CAX    3 C9X  OAX  CBX
CONECT      OAX    2 CAX  CIX
CONECT      CBX    3 CAX  CFX H11X
CONECT      CCX    3 C4X  C5X  CHX
CONECT      CDX    3 C6X  N7X  CGX
CONECT      CEX    3 N7X  C8X  CFX
CONECT      CFX    3 CBX  CEX  CGX
CONECT      CGX    3 CDX  CFX  CHX
CONECT      CHX    3 C1X  CCX  CGX
CONECT      CIX    4 OAX HX81 HX82 HX83
CONECT      CJX    4 N2X  CKX HX91 HX92
CONECT      CKX    4 CJX  NLX HX01 HX02
CONECT      NLX    3 CKX  CMX  CQX
CONECT      CMX    4 NLX  CNX HX21 HX22
CONECT      CNX    4 CMX  COX HX31 HX32
CONECT      COX    4 C24  CNX  CPX H24X
CONECT      CPX    4 COX  CQX HX51 HX52
CONECT      CQX    4 NLX  CPX HX61 HX62
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H1X    1 C1X
CONECT      H3X    1 C3X
CONECT      H4X    1 C4X
CONECT      H5X    1 C5X
CONECT      H6X    1 C6X
CONECT     HN7X    1 N7X
CONECT      H8X    1 C8X
CONECT      H9X    1 C9X
CONECT     H11X    1 CBX
CONECT     HX81    1 CIX
CONECT     HX82    1 CIX
CONECT     HX83    1 CIX
CONECT     HX91    1 CJX
CONECT     HX92    1 CJX
CONECT     HX01    1 CKX
CONECT     HX02    1 CKX
CONECT     HX21    1 CMX
CONECT     HX22    1 CMX
CONECT     HX31    1 CNX
CONECT     HX32    1 CNX
CONECT     H24X    1 COX
CONECT     HX51    1 CPX
CONECT     HX52    1 CPX
CONECT     HX61    1 CQX
CONECT     HX62    1 CQX
END   
HET    DIT            104
HETNAM     DIT DITERCALINIUM
FORMUL      DIT    C46 H50 N6 O2 2+

RESIDUE   DIU     16
CONECT      C      3 O1   O2   C1
CONECT      O1     1 C
CONECT      O2     2 C    H2
CONECT      O3     2 C2   H3
CONECT      C1     3 C    C2   C6
CONECT      C2     3 O3   C1   C3
CONECT      C3     3 C2   C4   I1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   I2
CONECT      C6     3 C1   C5   H6
CONECT      I1     1 C3
CONECT      I2     1 C5
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    DIU             16
HETSYN     DIU 2-HYDROXY-3,5-DIIODOBENZOIC ACID
HETNAM     DIU 2-HYDROXY-3,5-DIIODO-BENZOIC ACID
FORMUL      DIU    C7 H4 I2 O3

RESIDUE   DIV     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB1  CB2  C
CONECT      CB1    4 CA   CG1 HB11 HB12
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HXT    1 OXT
END   
HET    DIV             19
HETNAM     DIV D-ISOVALINE
FORMUL      DIV    C5 H11 N1 O2

RESIDUE   DIX     29
CONECT      N      3 CM   C3   HN
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      C3     4 N    C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   C1'  H11  H12
CONECT      C1'    4 C1   C2'  C5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 C1'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3' H4'1 H4'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      HN     1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    DIX             29
HETNAM     DIX METHYL(CYCLOPENTYL-PROPYL)AMINE
FORMUL      DIX    C9 H19 N1

RESIDUE   DIY     29
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C6     4 N1   C5   H61  H62
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C6   C4   C1'  H5
CONECT      C1'    4 C5   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3' H4'1 H4'2 H4'3
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
END   
HET    DIY             29
HETNAM     DIY 5-BUTYLPIPERIDINE
FORMUL      DIY    C9 H19 N1

RESIDUE   DIZ     47
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   N1   H7
CONECT      C8     3 C7   O1   O2
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      N1     3 C7   C9   C17
CONECT      C9     3 N1   O3   C10
CONECT      O3     1 C9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  I1   C13
CONECT      I1     1 C12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  N2
CONECT      N2     3 C15  C16  HN2
CONECT      C16    3 N2   O4   C17
CONECT      O4     1 C16
CONECT      C17    4 N1   C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  CL2  C22
CONECT      CL2    1 C21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN2    1 N2
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    DIZ             47
HETSYN     DIZ DI-CHLORO-BENZO-DIAZEPINE
HETNAM     DIZ (4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,
HETNAM   2 DIZ 2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID
FORMUL      DIZ    C23 H15 Cl2 I1 N2 O4

RESIDUE   DJK     36
CONECT      C51    3 C11 H511 H512
CONECT      C11    3 C51  C10 H111
CONECT      C10    3 C11  O61  N11
CONECT      O61    1 C10
CONECT      N11    3 C10  C9  HN11
CONECT      C9     3 N11  C8   C13
CONECT      C8     3 C9   C7   H8
CONECT      C13    3 C9   C17  H13
CONECT      C17    3 C13  C18  H17
CONECT      C18    3 C17  C7   N2
CONECT      C7     3 C8   C18  C6
CONECT      C6     3 C7   N3   N1
CONECT      N3     2 C6   C19
CONECT      C19    3 N3   N2   H19
CONECT      N2     2 C18  C19
CONECT      N1     3 C6   C5   HN1
CONECT      C5     3 N1   C4   C20
CONECT      C4     3 C5   C3   H4
CONECT      C20    3 C5   C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C3   H22
CONECT      C3     3 C4   C22  BR
CONECT      BR     1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H111    1 C11
CONECT     HN11    1 N11
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    DJK             36
HETNAM     DJK N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE
FORMUL      DJK    C17 H13 Br1 N4 O1

RESIDUE   DK1     21
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O2   C1
CONECT      O2     1 C2
CONECT      C1     3 C2   N1   C3
CONECT      N1     2 C1   C10
CONECT      C10    3 N1   C9   C5
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   CL2  C7
CONECT      CL2    1 C8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   CL1  C5
CONECT      CL1    1 C6
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C5   O3   C3
CONECT      O3     2 C4   HO3
CONECT      C3     3 C1   C4   H3
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      HO3    1 O3
CONECT      H3     1 C3
END   
HET    DK1             21
HETSYN     DK1 DCKA, 5,7-DICHLOROKYNURENIC ACID
HETNAM     DK1 5,7-DICHLORO-4-HYDROXYQUINOLINE-2-CARBOXYLIC ACID
FORMUL      DK1    C10 H5 Cl2 N1 O3

RESIDUE   DKA     32
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO2    1 O2
END   
HET    DKA             32
HETNAM     DKA DECANOIC ACID
FORMUL      DKA    C10 H20 O2

RESIDUE   DKI     41
CONECT      FAF    1 CAU
CONECT      CAU    3 FAF  CAI  CAZ
CONECT      CAI    3 CAU  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAV    3 CAJ  FAG  CAZ
CONECT      FAG    1 CAV
CONECT      CAZ    3 CAU  CAV  NAQ
CONECT      NAQ    3 CAZ  CAS  HAQ
CONECT      CAS    3 NAQ  SAE  NBA
CONECT      SAE    1 CAS
CONECT      NBA    3 CAS  NAP  CAT
CONECT      NAP    2 NBA  CAX
CONECT      CAT    3 NBA  NAA  NAO
CONECT      NAA    3 CAT HAA1 HAA2
CONECT      NAO    2 CAT  CAX
CONECT      CAX    3 NAP  NAO  NAR
CONECT      NAR    3 CAX  CAW  HAR
CONECT      CAW    3 NAR  CAL  CAK
CONECT      CAL    3 CAW  CAN  HAL
CONECT      CAN    3 CAL  CAY  HAN
CONECT      CAK    3 CAW  CAM  HAK
CONECT      CAM    3 CAK  CAY  HAM
CONECT      CAY    3 CAN  CAM  SBB
CONECT      SBB    4 CAY  OAC  OAD  NAB
CONECT      OAC    1 SBB
CONECT      OAD    1 SBB
CONECT      NAB    3 SBB HAB1 HAB2
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 NAQ
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAR    1 NAR
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    DKI             41
HETSYN     DKI CDK 1/2 INHIBITOR
HETNAM     DKI 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLU
HETNAM   2 DKI OROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
FORMUL      DKI    C15 H13 F2 N7 O2 S2

RESIDUE   DKT    112
CONECT      N      3 CC1  CA1  HN
CONECT      CC1    3 N    OC2  O12
CONECT      OC2    2 CC1  CC2
CONECT      CC2    4 OC2  CC3 HC21 HC22
CONECT      CC3    3 CC2  C2   C5
CONECT      C2     3 CC3  C3   H2
CONECT      C3     3 C2   C1   H3
CONECT      C1     3 C3   C4   H1
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 CC3  C4   H5
CONECT      O12    1 CC1
CONECT      CA1    4 N    CB1  C7   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1  CD2  HG1
CONECT      CD1    4 CG1  CE1 HD11 HD12
CONECT      CD2    4 CG1  CE2 HD21 HD22
CONECT      CE1    4 CD1  CZ1 HE11 HE12
CONECT      CE2    4 CD2  CZ1 HE21 HE22
CONECT      CZ1    4 CE1  CE2 HZ11 HZ12
CONECT      C6     3 O    C7   N1
CONECT      O      1 C6
CONECT      C7     3 CA1  C6   O1
CONECT      O1     1 C7
CONECT      N1     3 C6   CA2  HN1
CONECT      CA2    4 N1   CB2  C8   HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3 HG21 HG22
CONECT      CD3    4 CG2  NE3 HD31 HD32
CONECT      NE3    3 CD3  CZ2  HNE
CONECT      CZ2    3 NE3  NH1  NH2
CONECT      NH1    3 CZ2 HH11 HH12
CONECT      NH2    2 CZ2 HH21
CONECT      C8     3 CA2  O2   N2
CONECT      O2     1 C8
CONECT      N2     3 C8   CA3  HN2
CONECT      CA3    4 N2   C9   CB3  HA3
CONECT      C9     3 CA3  O3   N3
CONECT      O3     1 C9
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CB3  CD4 HG31 HG32
CONECT      CD4    3 CG3  OE4  OE5
CONECT      OE4    2 CD4  HOE
CONECT      OE5    1 CD4
CONECT      N3     3 C9   CA4  HN3
CONECT      CA4    4 N3   CB4  C10  HA4
CONECT      CB4    4 CA4  CG4 HB41 HB42
CONECT      CG4    4 CB4  CD5  CD6  HG4
CONECT      CD5    4 CG4  CE6 HD51 HD52
CONECT      CD6    4 CG4  CE7 HD61 HD62
CONECT      CE6    4 CD5  CZ3 HE61 HE62
CONECT      CE7    4 CD6  CZ3 HE71 HE72
CONECT      CZ3    4 CE6  CE7 HZ31 HZ32
CONECT      C10    3 CA4  OT   OXT
CONECT      OT     1 C10
CONECT      OXT    2 C10  HXT
CONECT      HN     1 N
CONECT     HC21    1 CC2
CONECT     HC22    1 CC2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HZ11    1 CZ1
CONECT     HZ12    1 CZ1
CONECT      HN1    1 N1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT      HNE    1 NE3
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT      HN2    1 N2
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
xxCONECT      HOE    1 OE4
CONECT      HN3    1 N3
CONECT      HA4    1 CA4
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT      HG4    1 CG4
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT     HE61    1 CE6
CONECT     HE62    1 CE6
CONECT     HE71    1 CE7
CONECT     HE72    1 CE7
CONECT     HZ31    1 CZ3
CONECT     HZ32    1 CZ3
xxCONECT      HXT    1 OXT
END   
HET    DKT            112
HETNAM     DKT 4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY-2
HETNAM   2 DKT -OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1-CARBO
HETNAM   3 DKT XY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID
FORMUL      DKT    C38 H57 N7 O10

RESIDUE   DL6     32
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   C4   O5   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   N1   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   C8   O7
CONECT      C8     4 C7   N2   H81  H82
CONECT      N2     2 C8   N3
CONECT      N3     2 N2   N4
CONECT      N4     1 N3
CONECT      O7     1 C7
CONECT      O5     2 C5   C1
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    DL6             32
HETSYN     DL6 N-AZIDOACETYL-BETA-D-GLUCOPYRANOSYLAMINE
HETNAM     DL6 2-AZIDO-N-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXY
HETNAM   2 DL6 METHYL)-TETRAHYDRO-2H-PYRAN-2-YL)ACETAMIDE
FORMUL      DL6    C8 H14 N4 O6

RESIDUE   DLA     12
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 C2   HO3
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 O3   C1   C3   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    DLA             12
HETNAM     DLA D-LACTIC ACID
FORMUL      DLA    C3 H6 O3

RESIDUE   DLE     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    DLE             22
HETNAM     DLE D-LEUCINE
FORMUL      DLE    C6 H13 N1 O2

RESIDUE   DLF     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DLF             22
HETNAM     DLF 2-DEOXY-ALPHA-L-FUCOPYRANOSIDE
FORMUL      DLF    C6 H12 O4

RESIDUE   DLG     41
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    DLG             41
HETSYN     DLG 2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL
HETNAM     DLG HEXYL 3-DEOXY-ALPHA-L-RIBO-HEXOPYRANOSIDE
FORMUL      DLG    C12 H24 O5

RESIDUE   DLP    134
CONECT      C1     4 C2   O3P HC11 HC12
CONECT      C2     4 C1   C3   O2   HC2
CONECT      C3     4 C2   O3  HC31 HC32
CONECT      C4     4 C5   O4P HC41 HC42
CONECT      C5     4 C4   N   HC51 HC52
CONECT      C6     4 N   HC61 HC62 HC63
CONECT      C7     4 N   HC71 HC72 HC73
CONECT      C8     4 N   HC81 HC82 HC83
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O31    1 C31
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    DLP            134
HETSYN     DLP DI-LINOLEOYL-3-SN-PHOSPHATIDYLCHOLINE
HETNAM     DLP 1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      DLP    C44 H80 N1 O8 P1

RESIDUE   DLQ    136
CONECT      N1     3 C1   C44  HN1
CONECT      C1     4 N1   C2   C3   H1
CONECT      C2     3 C1   O1   N2
CONECT      O1     1 C2
CONECT      C3     4 C1   H31  H32 H33A
CONECT      N2     3 C2   C4   HN2
CONECT      C4     4 N2   C5   C9   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     3 C4   O2   N3
CONECT      O2     1 C9
CONECT      N3     3 C9   C12  HN3
CONECT      C10    3 O3   C13  N4
CONECT      O3     1 C10
CONECT      C11    3 O4   O5   C12
CONECT      O4     2 C11  HO4
CONECT      O5     1 C11
CONECT      C12    4 N3   C11  C13  H12
CONECT      C13    4 C10  C12  C14  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      N4     3 C10  C15  HN4
CONECT      C15    4 N4   C16  C17  H15
CONECT      C16    3 C15  O6   N5
CONECT      O6     1 C16
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    4 C23 H181 H182 H183
CONECT      C19    4 C27 H191 H192 H193
CONECT      C20    4 C29 H201 H202 H203
CONECT      C21    4 O8  H211 H212 H213
CONECT      C22    3 C23  O7   N6
CONECT      C23    4 C18  C22  C24  H23
CONECT      C24    4 C23  C25  N5   H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C19  C26  C28  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C20  C28  C30  H29
CONECT      C30    4 C29  C31  O8   H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      O7     1 C22
CONECT      O8     2 C21  C30
CONECT      N5     3 C16  C24  HN5
CONECT      N6     2 C22  C38
CONECT      C38    3 N6   C39  C40
CONECT      C39    3 C38  O9   O11
CONECT      O9     2 C39  HO9
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  O10  N7
CONECT      O10    1 C42
CONECT      O11    1 C39
CONECT      N7     3 C42  C43  C46
CONECT      C43    4 N7   C44  C45  H43
CONECT      C44    3 N1   C43  O12
CONECT      O12    1 C44
CONECT      C45    4 C43 H451 H452 H453
CONECT      C46    4 N7  H461 H462 H463
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H33A    1 C3
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN3    1 N3
CONECT      HO4    1 O4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN4    1 N4
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      HN5    1 N5
xxCONECT      HO9    1 O9
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
END   
HET    DLQ            136
HETSYN     DLQ (2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)
HETSYN   2 DLQ -6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-
HETSYN   3 DLQ HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21
HETSYN   4 DLQ -HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID
HETNAM     DLQ DIHYDROMICROCYSTIN-LA
FORMUL      DLQ    C46 H71 N7 O12

RESIDUE   DLS     34
CONECT      C2     4 C1   H21  H22  H23
CONECT      O1     1 C1
CONECT      C1     3 C2   O1   N
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CH   HZ
CONECT      CH3    4 CH  HH31 HH32 HH33
CONECT      OH     1 CH
CONECT      CH     3 NZ   CH3  OH
CONECT      OXT    2 C    HXT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H      1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
CONECT      HXT    1 OXT
END   
HET    DLS             34
HETNAM     DLS DI-ACETYL-LYSINE
FORMUL      DLS    C10 H18 N2 O4

RESIDUE   DLY     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HXT    1 OXT
END   
HET    DLY             24
HETNAM     DLY D-LYSINE
FORMUL      DLY    C6 H14 N2 O2

RESIDUE   DM1     67
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM1             67
HETSYN     DM1 DAUNORUBICIN
HETNAM     DM1 DAUNOMYCIN
FORMUL      DM1    C27 H29 N1 O10

RESIDUE   DM2     68
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM2             68
HETSYN     DM2 ADRIAMYCIN
HETNAM     DM2 DOXORUBICIN
FORMUL      DM2    C27 H29 N1 O11

RESIDUE   DM3     66
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM3             66
HETNAM     DM3 6-DEOXYDAUNOMYCIN
FORMUL      DM3    C27 H29 N1 O9

RESIDUE   DM4     64
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM4             64
HETNAM     DM4 1-O-DEMETHYL-6-DEOXYDOXORUBICIN
FORMUL      DM4    C26 H27 N1 O10

RESIDUE   DM5     63
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM5             63
HETSYN     DM5 4-DEMETHOXY-DAUNORUBICIN
HETNAM     DM5 IDARUBICIN
FORMUL      DM5    C26 H27 N1 O9

RESIDUE   DM6     69
CONECT      C1     3 C2   C15  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C16  O4
CONECT      C5     3 C16  C17  O5
CONECT      C6     3 C17  C20  O6
CONECT      C7     4 C8   C20  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 C18  C19  O11
CONECT      C12    3 C15  C18  O12
CONECT      C13    3 C9   C14  O13
CONECT      C14    4 C13  O14 H141 H142
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C10  C11  C20
CONECT      C20    3 C6   C7   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      O4     2 C4   C21
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   HO9
CONECT      O11    2 C11 HO11
CONECT      O12    1 C12
CONECT      O13    1 C13
CONECT      O14    2 C14 HO14
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O4'    2 C4' HO'4
CONECT      O5'    2 C1'  C5'
CONECT      N3'    4 C3' HN'1 HN'2 HN'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT     HO11    1 O11
CONECT     HO14    1 O14
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     HO'4    1 O4'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT     HN'3    1 N3'
END   
HET    DM6             69
HETSYN     DM6 4'-EPIADRIAMYCIN
HETNAM     DM6 4'-EPIDOXORUBICIN
FORMUL      DM6    C27 H30 N1 O11 1+

RESIDUE   DM7     68
CONECT      C1     3 C2   C15  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C16  O4
CONECT      C5     3 C16  C17  O5
CONECT      C6     3 C17  C19  O6
CONECT      C7     4 C8   C19  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C20 H101 H102
CONECT      C11    3 C18  C20  O11
CONECT      C12    3 C15  C18  O12
CONECT      C13    3 C9   C14  O13
CONECT      C14    4 C13  O14 H141 H142
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C6   C7   C20
CONECT      C20    3 C10  C11  C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      O4     2 C4   C21
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   HO9
CONECT      O11    2 C11 HO11
CONECT      O12    1 C12
CONECT      O13    1 C13
CONECT      O14    2 C14 HO14
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  C5'  I4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O5'    2 C1'  C5'
CONECT      N3'    4 C3' HN'1 HN'2 HN'3
CONECT      I4'    1 C4'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT     HO11    1 O11
CONECT     HO14    1 O14
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT     HN'3    1 N3'
END   
HET    DM7             68
HETSYN     DM7 4'-DEOXY-4'-IODOADRIAMYCIN
HETNAM     DM7 4'-DEOXY-4'-IODODOXORUBICIN
FORMUL      DM7    C27 H29 I1 N1 O10 1+

RESIDUE   DM8     67
CONECT      C1     3 C2   C15  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C16  O4
CONECT      C5     3 C16  C17  O5
CONECT      C6     3 C17  C20  O6
CONECT      C7     4 C8   C20  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 C18  C19  O11
CONECT      C12    3 C15  C18  O12
CONECT      C13    3 C9   C14  O13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C10  C11  C20
CONECT      C20    3 C6   C7   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      O4     2 C4   C21
CONECT      O5     1 C5
CONECT      O6     2 C6   H6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   H9
CONECT      O11    2 C11  H11
CONECT      O12    1 C12
CONECT      O13    1 C13
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  BR   H2'
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O5'    2 C1'  C5'
CONECT      O4'    2 C4' HO4'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      BR     1 C2'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H6     1 O6
CONECT      H9     1 O9
CONECT      H11    1 O11
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     HO4'    1 O4'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
END   
HET    DM8             67
HETSYN     DM8 WP401; DAUNOMYCIN DERIVATIVE; DAUNORUBICIN DERIVATIVE
HETNAM     DM8 2'-BROMO-4'-EPIDAUNORUBICIN
FORMUL      DM8    C27 H28 Br1 N1 O10

RESIDUE   DM9     83
CONECT      C1     3 C2   C15  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C16
CONECT      O4     2 C4   C21
CONECT      C5     3 O5   C16  C17
CONECT      O5     2 C5   HO5
CONECT      C6     3 O6   C17  C20
CONECT      O6     2 C6   HO6
CONECT      C7     4 O7   C8   C20  H7
CONECT      O7     2 C7   C1'
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O9   C10  C13
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 O11  C18  C19
CONECT      O11    2 C11 HO11
CONECT      C12    3 O12  C15  C18
CONECT      O12    2 C12 HO12
CONECT      C13    3 C9   O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C10  C11  C20
CONECT      C20    3 C6   C7   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      N3'    3 C3'  C31  C41
CONECT      C31    4 N3'  O31 H311 H312
CONECT      O31    2 C31 HO31
CONECT      C41    4 N3'  C42 H411 H412
CONECT      C42    4 C41  O42 H421 H422
CONECT      O42    2 C42  C43
CONECT      C43    4 O42 H431 H432 H433
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     HO31    1 O31
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    DM9             83
HETNAM     DM9 N-HYDROXYMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN
FORMUL      DM9    C31 H39 N1 O12

RESIDUE   DMA     26
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    DMA             26
HETNAM     DMA DIMETHYLALLYL DIPHOSPHATE
FORMUL      DMA    C5 H12 O7 P2

RESIDUE   DMB     34
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C2'  C6'  N1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  CM3
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  CM5
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C2   O    OXT
CONECT      CM3    4 C3' HM31 HM32 HM33
CONECT      CM5    4 C5' HM51 HM52 HM53
CONECT      N1     2 C1   N1'
CONECT      N1'    2 C1'  N1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O4'    2 C4' HO4'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      HXT    1 OXT
CONECT     HO4'    1 O4'
END   
HET    DMB             34
HETNAM     DMB 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
FORMUL      DMB    C15 H14 N2 O3

RESIDUE   DMC     37
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     3 C    CB1  CB2
CONECT      CB1    3 CA   CG   HB1
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  OH
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  N
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      OH     2 CD1  HO
CONECT      N      3 CZ   CH1  CH2
CONECT      CH1    4 N    CM1 HH11 HH12
CONECT      CH2    4 N    CM2 HH21 HH22
CONECT      CM1    4 CH1 HM11 HM12 HM13
CONECT      CM2    4 CH2 HM21 HM22 HM23
CONECT      OXT    2 C    HXT
CONECT      HB1    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HO     1 OH
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      HXT    1 OXT
END   
HET    DMC             37
HETSYN     DMC PARA-DIETHYLAMINO-O-HYDROXY-ALPHA-METHYL CINNAMIC ACID
HETNAM     DMC 3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC 
HETNAM   2 DMC ACID
FORMUL      DMC    C14 H19 N1 O3

RESIDUE   DMD     21
CONECT      N3     3 C2   C3A HN31
CONECT      N1     2 C2   C7A
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C7A  C6   H71
CONECT      C8     4 C5   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT     HN31    1 N3
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    DMD             21
HETNAM     DMD 5,6-DIMETHYLBENZIMIDAZOLE
FORMUL      DMD    C9 H10 N2

RESIDUE   DME     56
CONECT      N1     4 C2   C13  C14  C15
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    4 C11  C16  C17  C18
CONECT      C13    4 N1  H131 H132 H133
CONECT      C14    4 N1  H141 H142 H143
CONECT      C15    4 N1  H151 H152 H153
CONECT      C16    4 N12 H161 H162 H163
CONECT      C17    4 N12 H171 H172 H173
CONECT      C18    4 N12 H181 H182 H183
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    DME             56
HETNAM     DME DECAMETHONIUM ION
FORMUL      DME    C16 H38 N2 2+

RESIDUE   DMF     12
CONECT      C1     4 N    H11  H12  H13
CONECT      C2     4 N    H21  H22  H23
CONECT      C      3 O    N    HC
CONECT      O      1 C
CONECT      N      3 C1   C2   C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HC     1 C
END   
HET    DMF             12
HETNAM     DMF DIMETHYLFORMAMIDE
FORMUL      DMF    C3 H7 N1 O1

RESIDUE   DMG     16
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      C      3 OXT  O    CA
CONECT      CA     4 C    N    HA1  HA2
CONECT      N      3 CA   C4   C5
CONECT      C4     4 N    H41  H42  H43
CONECT      C5     4 N    H51  H52  H53
CONECT      HXT    1 OXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    DMG             16
HETSYN     DMG DIMETHYLGLYCINE
HETNAM     DMG N,N-DIMETHYLGLYCINE
FORMUL      DMG    C4 H9 N1 O2

RESIDUE   DMH     23
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   CE1  CE2
CONECT      CE1    4 ND2 HE11 HE12 HE13
CONECT      CE2    4 ND2 HE21 HE22 HE23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HXT    1 OXT
END   
HET    DMH             23
HETNAM     DMH N4,N4-DIMETHYL-ASPARAGINE
FORMUL      DMH    C6 H12 N2 O3

RESIDUE   DMI     16
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   CM2  N3
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      N3     3 C2   CM3  C4
CONECT      CM3    4 N3  HM31 HM32 HM33
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      HN1    1 N1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    DMI             16
HETNAM     DMI 2,3-DIMETHYLIMIDAZOLIUM ION
FORMUL      DMI    C5 H9 N2 1+

RESIDUE   DMJ     24
CONECT      C4     4 O4   C3   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   N5   H11  H12
CONECT      N5     3 C1   C5   HN5
CONECT      C5     4 C4   N5   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN5    1 N5
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    DMJ             24
HETNAM     DMJ 1-DEOXYMANNOJIRIMYCIN
FORMUL      DMJ    C6 H13 N1 O4

RESIDUE   DMK     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    3 CB   OD1  OD2
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      OD1    2 CG1  HD1
CONECT      OD2    1 CG1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HO1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
xxCONECT      HD1    1 OD1
CONECT      HO1    1 OXT
END   
HET    DMK             22
HETNAM     DMK 3,3-DIMETHYL ASPARTIC ACID
FORMUL      DMK    C6 H11 N1 O4

RESIDUE   DML      8
CONECT      CM1    3HM11 HM12 HM13
CONECT      CM2    3HM21 HM22 HM23
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    DML              8
HETNAM     DML TERMINAL DIMETHYL
FORMUL      DML    C2 H6

RESIDUE   DMM     83
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      N3'    3 C3'  C33  C53
CONECT      C33    4 N3'  C23 H331 H332
CONECT      C23    4 C33  O16  O23  H23
CONECT      O16    2 C23  C63
CONECT      C63    4 O16  C53 H631 H632
CONECT      C53    4 N3'  C63 H531 H532
CONECT      O23    2 C23  C73
CONECT      C73    4 O23 H731 H732 H733
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H23    1 C23
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H733    1 C73
END   
HET    DMM             83
HETNAM     DMM 3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN
FORMUL      DMM    C32 H37 N1 O13

RESIDUE   DMN     10
CONECT      N1     3 C2   C3   HN1
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     4 N1   H31  H32  H33
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    DMN             10
HETNAM     DMN DIMETHYLAMINE
FORMUL      DMN    C2 H7 N1

RESIDUE   DMO     24
CONECT      CAO    4 CO   NO   CBO  C
CONECT      CO     4 CAO  F1   F2  HCO1
CONECT      NO     3 CAO HNO1 HNO2
CONECT      CBO    4 CAO  CGO HBO1 HBO2
CONECT      CGO    4 CBO  CDO HGO1 HGO2
CONECT      CDO    4 CGO  NEO HDO1 HDO2
CONECT      NEO    3 CDO HEO1 HEO2
CONECT      C      3 CAO  O    OH
CONECT      O      1 C
CONECT      OH     2 C    HXT
CONECT      F1     1 CO
CONECT      F2     1 CO
CONECT     HCO1    1 CO
CONECT     HNO1    1 NO
CONECT     HNO2    1 NO
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HGO1    1 CGO
CONECT     HGO2    1 CGO
CONECT     HDO1    1 CDO
CONECT     HDO2    1 CDO
CONECT     HEO1    1 NEO
CONECT     HEO2    1 NEO
CONECT      HXT    1 OH
END   
HET    DMO             24
HETNAM     DMO ALPHA-DIFLUOROMETHYLORNITHINE
FORMUL      DMO    C6 H12 F2 N2 O2

RESIDUE   DMP     80
CONECT      C1     3 N2   N7   O1
CONECT      C3     4 C4   C30  N2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C60  N7   H6
CONECT      C20    4 C21  N2  H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C24  O27 H271 H272
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C60    4 C6   C61 H601 H602
CONECT      C61    3 C60  C62  C66
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      C70    4 C71  N7  H701 H702
CONECT      C71    3 C70  C72  C76
CONECT      C72    3 C71  C73  H72
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  C77
CONECT      C75    3 C74  C76  H75
CONECT      C76    3 C71  C75  H76
CONECT      C77    4 C74  O77 H771 H772
CONECT      N2     3 C1   C3   C20
CONECT      N7     3 C1   C6   C70
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O27    2 C27 HO27
CONECT      O77    2 C77 HO77
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT      H72    1 C72
CONECT      H73    1 C73
CONECT      H75    1 C75
CONECT      H76    1 C76
CONECT     H771    1 C77
CONECT     H772    1 C77
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT     HO27    1 O27
CONECT     HO77    1 O77
END   
HET    DMP             80
HETSYN     DMP DMP323(INHIBITOR OF DUPONT MERCK)
HETNAM     DMP [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI
HETNAM   2 DMP S(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7
HETNAM   3 DMP -BIS(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE
FORMUL      DMP    C35 H38 N2 O5

RESIDUE   DMQ     76
CONECT      C1     3 O1   N2   N7
CONECT      O1     1 C1
CONECT      N2     3 C1   C2   C3
CONECT      C2     4 N2   C20 H21A H22A
CONECT      C3     4 N2   C4   C31  H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   N7   C61  H6
CONECT      C7     4 N7   C70 H71A  H72
CONECT      N7     3 C1   C6   C7
CONECT      C20    3 C2   C21  C29
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C28  H23
CONECT      C28    3 C23  N29  C29
CONECT      N29    3 C28 HN21 HN22
CONECT      C29    3 C20  C28  H29
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C79
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  N79  C77
CONECT      N79    3 C72 HN71 HN72
CONECT      C77    3 C72  C78  H77
CONECT      C78    3 C77  C79  H78
CONECT      C79    3 C70  C78  H79
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN21    1 N29
CONECT     HN22    1 N29
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT     HN71    1 N79
CONECT     HN72    1 N79
CONECT      H77    1 C77
CONECT      H78    1 C78
CONECT      H79    1 C79
END   
HET    DMQ             76
HETSYN     DMQ DMP450(INHIBITOR OF DUPONT MERCK)
HETNAM     DMQ [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI
HETNAM   2 DMQ S(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHE
HETNAM   3 DMQ NYLMETHYL)-2H-1,3-DIAZEPINONE
FORMUL      DMQ    C33 H36 N4 O3

RESIDUE   DMR     15
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO11
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4A  O4B
CONECT      O4A    2 C4  HO41
CONECT      O4B    1 C4
CONECT     HO11    1 O1B
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HO41    1 O4A
END   
HET    DMR             15
HETNAM     DMR 2-HYDROXY-SUCCINIC ACID
FORMUL      DMR    C4 H6 O5

RESIDUE   DMS     10
CONECT      S      3 O    C1   C2
CONECT      O      1 S
CONECT      C1     4 S    H11  H12  H13
CONECT      C2     4 S    H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    DMS             10
HETNAM     DMS DIMETHYL SULFOXIDE
FORMUL      DMS    C2 H6 O1 S1

RESIDUE   DMT     36
CONECT      N      3 CN   CA   H
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB   CD1  CD2  CD3
CONECT      CD1    4 CG2  CE  HD12 HD13
CONECT      CD2    4 CG2 HD21 HD22 HD23
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CE     3 CD1  CZ   HE
CONECT      CZ     3 CE   CH   HZ
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OG1    2 CB   HG1
CONECT      H      1 N
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT      HE     1 CE
CONECT      HZ     1 CZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HXT    1 OXT
CONECT      HG1    1 OG1
END   
HET    DMT             36
HETNAM     DMT 3-HYDROXY-4,4-DIMETHYL-2-(METHYLAMINO)-6-OCTENOIC ACID
FORMUL      DMT    C11 H21 N1 O3

RESIDUE   DMU     75
CONECT      C1     4 C2   C6   O49  H1
CONECT      C2     4 C1   C3   O55  H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   O5   C57  H4
CONECT      O5     2 C4   C6
CONECT      C6     4 C1   O5   O16  H6
CONECT      O7     2 C3   C10
CONECT      O16    2 C6   C18
CONECT      C18    4 O16  C19 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C22    4 C19  C25 H221 H222
CONECT      C25    4 C22  C28 H251 H252
CONECT      C28    4 C25  C31 H281 H282
CONECT      C31    4 C28  C34 H311 H312
CONECT      C34    4 C31  C37 H341 H342
CONECT      C37    4 C34  C40 H371 H372
CONECT      C40    4 C37  C43 H401 H402
CONECT      C43    4 C40 H431 H432 H433
CONECT      O49    2 C1   H49
CONECT      O55    2 C2   H55
CONECT      C57    4 C4   O61 H571 H572
CONECT      O61    2 C57  H61
CONECT      C5     4 C7   C10  O3   H5
CONECT      C7     4 C5   C8   O4   H7
CONECT      C8     4 C7   C9   O2   H8
CONECT      C9     4 C8   O1   C11  H9
CONECT      O1     2 C9   C10
CONECT      C10    4 O7   C5   O1   H10
CONECT      O2     2 C8   HO2
CONECT      O3     2 C5   HO3
CONECT      O4     2 C7   HO4
CONECT      C11    4 C9   O6  H111 H112
CONECT      O6     2 C11  HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H49    1 O49
CONECT      H55    1 O55
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT      H61    1 O61
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO6    1 O6
END   
HET    DMU             75
HETSYN     DMU DECYLMALTOSIDE
HETNAM     DMU DECYL-BETA-D-MALTOPYRANOSIDE
FORMUL      DMU    C22 H42 O11

RESIDUE   DMV     22
CONECT      C1     3 C2   O11  O12
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   C32  C4   O31
CONECT      C32    4 C3  H323 H322 H321
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     4 C4   H53  H52  H51
CONECT      O11    2 C1   H1O
CONECT      O12    1 C1
CONECT      O21    2 C2   H21
CONECT      O31    2 C3   H31
CONECT      H2     1 C2
CONECT     H323    1 C32
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H53    1 C5
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H1O    1 O11
CONECT      H21    1 O21
CONECT      H31    1 O31
END   
HET    DMV             22
HETNAM     DMV 2,3-DIHYDROXY-VALERIANIC ACID
FORMUL      DMV    C6 H12 O4

RESIDUE   DMW     24
CONECT      C5     3 C5M  C4   C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C4     3 C5   O4   C3
CONECT      O4     1 C4
CONECT      C3     3 C4   C2   C3A
CONECT      C2     3 C3   C1   C3D
CONECT      C1     3 C2   O1   C6
CONECT      O1     1 C1
CONECT      C6     3 C5   C1   C6M
CONECT      C3A    3 C3   C3B  H3A
CONECT      C3B    3 C3A  C3C  H3B
CONECT      C3C    3 C3B  C3D  H3C
CONECT      C3D    3 C2   C3C  H3D
CONECT      C6M    4 C6  H6M1 H6M2 H6M3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H3A    1 C3A
CONECT      H3B    1 C3B
CONECT      H3C    1 C3C
CONECT      H3D    1 C3D
CONECT     H6M1    1 C6M
CONECT     H6M2    1 C6M
CONECT     H6M3    1 C6M
END   
HET    DMW             24
HETNAM     DMW 2,3-DIMETHYL-1,4-NAPHTHOQUINONE
FORMUL      DMW    C12 H10 O2

RESIDUE   DMX     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   N8   H71  H72
CONECT      N8     4 C7   C9   C12  C13
CONECT      C9     4 N8   C17  H91  H92
CONECT      C10    4 S11  C17 H101 H102
CONECT      S11    4 C10  O14  O15  O16
CONECT      C12    4 N8  H121 H122 H123
CONECT      C13    4 N8  H131 H132 H133
CONECT      O14    1 S11
CONECT      O15    1 S11
CONECT      O16    1 S11
CONECT      C17    4 C9   C10 H171 H172
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    DMX             36
HETNAM     DMX 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE
FORMUL      DMX    C12 H19 N1 O3 S1

RESIDUE   DMY     62
CONECT      C1     3 O1   N1   H1
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   C3   C5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N2   C7
CONECT      N2     3 C4   C5   C6
CONECT      C5     3 C2   N2   H5
CONECT      C6     4 N2   H61  H62  H63
CONECT      C7     3 C4   O2   N3
CONECT      O2     1 C7
CONECT      N3     3 C7   C8   HN3
CONECT      C8     3 N3   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N4   C13
CONECT      N4     3 C10  C11  C12
CONECT      C11    3 C8   N4   H11
CONECT      C12    4 N4  H121 H122 H123
CONECT      C13    3 C10  O3   N5
CONECT      O3     1 C13
CONECT      N5     3 C13  C14  HN5
CONECT      C14    3 N5   C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N6   C19
CONECT      N6     3 C16  C17  C18
CONECT      C17    3 C14  N6   H17
CONECT      C18    4 N6  H181 H182 H183
CONECT      C19    3 C16  O4   N7
CONECT      O4     1 C19
CONECT      N7     3 C19  C20  HN7
CONECT      C20    4 N7   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  N8   N9
CONECT      N8     2 C22  HN8
CONECT      N9     3 C22 HN91 HN92
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN5    1 N5
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HN7    1 N7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN8    1 N8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
END   
HET    DMY             62
HETSYN     DMY DISTAMYCIN; STALLIMYCIN
HETNAM     DMY DISTAMYCIN A
FORMUL      DMY    C22 H27 N9 O4

RESIDUE   DMZ     40
CONECT      C18    3 C19  C17  H18
CONECT      C19    3 C18  C20  C41
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C21  C17  S2
CONECT      C17    3 C18  C16  H17
CONECT      C41    4 C19 H411 H412 H413
CONECT      S2     4 C16  O3   O4   N6
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N6     3 S2   C31  C22
CONECT      C31    4 N6  H311 H312 H313
CONECT      C22    3 N6   C23  N8
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  N7   H24
CONECT      N7     2 C24  N8
CONECT      N8     3 C22  N7   C25
CONECT      C25    3 N8   C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    DMZ             40
HETSYN     DMZ DIMETHYLSULFAPHENAZOLE
HETNAM     DMZ 4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESU
HETNAM   2 DMZ LFONAMIDE
FORMUL      DMZ    C17 H17 N3 O2 S1

RESIDUE   DN1     70
CONECT      N1     3 C2   C24  H1
CONECT      C2     4 N1   C1   C22  C23
CONECT      C1     3 C2   O2   N3
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   H3
CONECT      C4     4 N3   C5   C9   H4
CONECT      C5     4 C4   C8  H5C1 H5C2
CONECT      C6     4 C8  H6C1 H6C2 H6C3
CONECT      C7     4 C8  H7C1 H7C2 H7C3
CONECT      C8     4 C5   C6   C7   H8
CONECT      C9     3 C4   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C13  C17  H12
CONECT      C13    4 C12  C14  H13 H13D
CONECT      C14    4 C13  F15  F16  H14
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      C17    4 C12  C18  O21  H17
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT      O21    2 C17  H21
CONECT      C22    4 C2   C30 H221 H222
CONECT      C23    4 C2   C25 H231 H232
CONECT      C24    3 N1   C25  C26
CONECT      C25    3 C23  C24  C27
CONECT      C26    3 C24  C29  H26
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C26  C28  H29
CONECT      C30    3 C22  C31  C34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  S33  H32
CONECT      S33    2 C32  C34
CONECT      C34    3 C30  S33  C35
CONECT      C35    3 C34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  H37
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H8     1 C8
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13D    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
xxCONECT      H19    1 O19
CONECT      H21    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
xxCONECT      H37    1 O37
END   
HET    DN1             70
HETSYN     DN1 PEPTIDOMIMETIC INHIBITOR
HETNAM     DN1 3-({(2S)-2-[({(1R)-1-[({(1R)-1-[(R)-CARBOXY(HYDROXY)MET
HETNAM   2 DN1 HYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}A
HETNAM   3 DN1 MINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHE
HETNAM   4 DN1 NE-2-CARBOXYLIC ACID
FORMUL      DN1    C26 H31 F2 N3 O7 S1

RESIDUE   DN2     70
CONECT      N1     3 C2   C24  H1
CONECT      C2     4 N1   C1   C22  C23
CONECT      C1     3 C2   O2   N3
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   H3
CONECT      C4     4 N3   C5   C9   H4
CONECT      C5     4 C4   C8  H5C1 H5C2
CONECT      C6     4 C8  H6C1 H6C2 H6C3
CONECT      C7     4 C8  H7C1 H7C2 H7C3
CONECT      C8     4 C5   C6   C7   H8
CONECT      C9     3 C4   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  F15  F16  H14
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      C17    4 C12  C18  O21  H17
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT      O21    2 C17  H21
CONECT      C22    4 C2   C30 H221 H222
CONECT      C23    4 C2   C25 H231 H232
CONECT      C24    3 N1   C25  C26
CONECT      C25    3 C23  C24  C27
CONECT      C26    3 C24  C29  H26
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C26  C28  H29
CONECT      C30    3 C22  C31  C34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  S33  H32
CONECT      S33    2 C32  C34
CONECT      C34    3 C30  S33  C35
CONECT      C35    3 C34  O36  O37
CONECT      O36    2 C35  H36
CONECT      O37    1 C35
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H8     1 C8
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
xxCONECT      H19    1 O19
CONECT      H21    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
xxCONECT      H36    1 O36
END   
HET    DN2             70
HETSYN     DN2 PEPTIDOMIMETIC INHIBITOR
HETNAM     DN2 3-({(2S)-2-[({(1S)-1-[({(1S)-1-[(R)-CARBOXY(HYDROXY)MET
HETNAM   2 DN2 HYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}A
HETNAM   3 DN2 MINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHE
HETNAM   4 DN2 NE-2-CARBOXYLIC ACID
FORMUL      DN2    C26 H31 F2 N3 O7 S1

RESIDUE   DNC     18
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   N1   C4
CONECT      N1     3 C3   O3   O4
CONECT      O3     1 N1
CONECT      O4     1 N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N2   C6
CONECT      N2     3 C5   O5   O6
CONECT      O5     1 N2
CONECT      O6     1 N2
CONECT      C6     3 C1   C5   H6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    DNC             18
HETNAM     DNC 3,5-DINITROCATECHOL
FORMUL      DNC    C6 H4 N2 O6

RESIDUE   DND     71
CONECT      PN     4 O11  O12  O3P  O5D
CONECT      O11    1 PN
CONECT      O12    2 PN  HPNO
CONECT      O3P    2 PN   PA
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H5N1 H5N2
CONECT      C4D    4 C5D  O4D  C3D H4N1
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D H3NC
CONECT      O3D    2 C3D H3NO
CONECT      C2D    4 C3D  O2D  C1D  H2B
CONECT      O2D    2 C2D H2'O
CONECT      C1D    4 O4D  C2D  N1N H1NC
CONECT      N1N    3 C1D  C6N  C2N
CONECT      C6N    3 N1N  C5N H6NC
CONECT      C5N    3 C6N  C4N H5NC
CONECT      C4N    3 C5N  C3N H4NC
CONECT      C3N    3 C4N  C2N  C7N
CONECT      C2N    3 N1N  C3N H2NC
CONECT      C7N    3 C3N  O7N  O8N
CONECT      O7N    2 C7N H7NO
CONECT      O8N    1 C7N
CONECT      PA     4 O3P  O13  O14  O5B
CONECT      O13    1 PA
CONECT      O14    2 PA  HPAO
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  HB4
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B H3AC
CONECT      O3B    2 C3B  HB3
CONECT      C2B    4 C3B  O2B  C1B  HB2
CONECT      O2B    2 C2B  HBO
CONECT      C1B    4 O4B  C2B  N9A  HB1
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A H2AC
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A H8AC
CONECT      N6A    3 C6A HN61 HN62
xxCONECT     HPNO    1 O12
CONECT     H5N1    1 C5D
CONECT     H5N2    1 C5D
CONECT     H4N1    1 C4D
CONECT     H3NC    1 C3D
CONECT     H3NO    1 O3D
CONECT      H2B    1 C2D
CONECT     H2'O    1 O2D
CONECT     H1NC    1 C1D
CONECT     H6NC    1 C6N
CONECT     H5NC    1 C5N
CONECT     H4NC    1 C4N
CONECT     H2NC    1 C2N
xxCONECT     H7NO    1 O7N
xxCONECT     HPAO    1 O14
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      HB4    1 C4B
CONECT     H3AC    1 C3B
CONECT      HB3    1 O3B
CONECT      HB2    1 C2B
CONECT      HBO    1 O2B
CONECT      HB1    1 C1B
CONECT     H2AC    1 C2A
CONECT     H8AC    1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
END   
HET    DND             71
HETSYN     DND DEAMIDO-NAD+
HETNAM     DND NICOTINIC ACID ADENINE DINUCLEOTIDE
FORMUL      DND    C21 H27 N6 O15 P2 1+

RESIDUE   DNE     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OXT    2 C    HO1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO1    1 OXT
END   
HET    DNE             22
HETNAM     DNE D-NORLEUCINE
FORMUL      DNE    C6 H13 N1 O2

RESIDUE   DNF     17
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   O21  O22
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   O41  O42
CONECT      O41    1 N4
CONECT      O42    1 N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DNF             17
HETNAM     DNF 2,4-DINITROPHENOL
FORMUL      DNF    C6 H4 N2 O5

RESIDUE   DNG     24
CONECT      C1     3 O1   N    H1
CONECT      O1     1 C1
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    DNG             24
HETNAM     DNG N-FORMYL-D-NORLEUCINE
FORMUL      DNG    C7 H13 N1 O3

RESIDUE   DNH     22
CONECT      C7     4 C8   C5   H71  H72
CONECT      C8     4 C7   C6   H81  H82
CONECT      C3     4 C4   C5   N1   H3
CONECT      C4     4 C3   C6   N2   H4
CONECT      C5     4 C7   C3   H51  H52
CONECT      C6     4 C8   C4   H61  H62
CONECT      N1     3 C3   H11  H12
CONECT      N2     3 C4   H21  H22
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    DNH             22
HETNAM     DNH 1R,2R-DIAMINOCYCLOHEXANE
FORMUL      DNH    C6 H14 N2

RESIDUE   DNJ     24
CONECT      C1     4 C2   N5   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N5     3 C1   C5   HN5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN5    1 N5
END   
HET    DNJ             24
HETNAM     DNJ 1-DEOXY-NOJIRIMYCIN
FORMUL      DNJ    C6 H13 N1 O4

RESIDUE   DNL     21
CONECT      CA     4 C    CB   HA2  HA
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      HA2    1 CA
CONECT      HA     1 CA
CONECT      H      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
END   
HET    DNL             21
HETSYN     DNL ALPHA-DEAMINO-LYSINAL
HETNAM     DNL 6-AMINO-HEXANAL
FORMUL      DNL    C6 H13 N1 O1

RESIDUE   DNM     25
CONECT      C1     4 N    HC1  HC2  HC3
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OXT    2 C    HO1
CONECT      HC1    1 C1
CONECT      HC2    1 C1
CONECT      HC3    1 C1
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO1    1 OXT
END   
HET    DNM             25
HETNAM     DNM N-METHYL-D-NORLEUCINE
FORMUL      DNM    C7 H15 N1 O2

RESIDUE   DNN     33
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   N7   H7
CONECT      C8     4 C7   C9   N8   H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      N7     3 C7  HN71 HN72
CONECT      N8     3 C8  HN81 HN82
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    DNN             33
HETNAM     DNN 7,8-DIAMINO-NONANOIC ACID
FORMUL      DNN    C9 H20 N2 O2

RESIDUE   DNP     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   NG   HB2  HB3
CONECT      NG     4 CB   HG1  HG2  HG3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG1    1 NG
CONECT      HG2    1 NG
CONECT      HG3    1 NG
CONECT      HXT    1 OXT
END   
HET    DNP             16
HETNAM     DNP 3-AMINO-ALANINE
FORMUL      DNP    C3 H9 N2 O2 1+

RESIDUE   DNQ     20
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      C1     3 O1   C2   N1
CONECT      C2     3 O2   C1   N2
CONECT      N1     2 C1   C3
CONECT      N2     2 C2   C4
CONECT      C3     3 N1   C4   C5
CONECT      C4     3 N2   C3   C6
CONECT      C5     3 C3   C7   H51
CONECT      C6     3 C4   C8   H61
CONECT      C7     3 C5   C8   N3
CONECT      C8     3 C6   C7   N4
CONECT      N3     3 C7   O3   O5
CONECT      N4     3 C8   O4   O6
CONECT      O3     1 N3
CONECT      O4     1 N4
CONECT      O5     1 N3
CONECT      O6     1 N4
CONECT      H51    1 C5
CONECT      H61    1 C6
END   
HET    DNQ             20
HETSYN     DNQ DNQX
HETNAM     DNQ 6,7-DINITROQUINOXALINE-2,3-DIONE
FORMUL      DNQ    C8 H2 N4 O6

RESIDUE   DNR     35
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    DNR             35
HETNAM     DNR 2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE
FORMUL      DNR    C9 H15 N3 O7 P1 1+

RESIDUE   DNS     51
CONECT      C1     4 N1  H11A  H12  H13
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     3 N1   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   S    C9
CONECT      S      4 C8   OA   OB   NZ
CONECT      OA     1 S
CONECT      OB     1 S
CONECT      NZ     3 S    CE   HZ
CONECT      CE     4 NZ   CD   HE3  HE2
CONECT      CD     4 CE   CG   HD3  HD2
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C3   C7   C11
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HZ     1 NZ
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HO     1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    DNS             51
HETSYN     DNS DANSYLLYSINE; DNS-LYSINE; N(EPSILON)-DANSYL-L-LYSINE
HETNAM     DNS N~6~-{[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}-L-LYSINE
FORMUL      DNS    C18 H25 N3 O4 S1

RESIDUE   DNT     38
CONECT      C13    4 C12 H131 H132 H133
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C10  C6   H7
CONECT      C10    4 C7  H101 H102 H103
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   O1   C2
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C6   C4   H5
CONECT      N4     3 C4   O61  O41
CONECT      O61    1 N4
CONECT      O41    1 N4
CONECT      N6     3 C2   O62  O42
CONECT      O62    1 N6
CONECT      O42    1 N6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    DNT             38
HETNAM     DNT 2-[1-METHYLHEXYL]-4,6-DINITROPHENOL
FORMUL      DNT    C13 H18 N2 O5

RESIDUE   DO2     21
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      OE1    1 CE
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     3 OE1  CD   HE1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HXT    1 OXT
END   
HET    DO2             21
HETNAM     DO2 2-AMINO-6-OXO-HEXANOIC ACID
FORMUL      DO2    C6 H11 N1 O3

RESIDUE   DO3     60
CONECT      N1     3 C1   C8   C10
CONECT      N2     3 C2   C3   C12
CONECT      N3     3 C4   C5   C14
CONECT      N4     3 C6   C7   C16
CONECT      O1     2 C9   HO1
CONECT      O3     2 C11  HO3
CONECT      O5     2 C13  HO5
CONECT      O7     2 C15  HO7
CONECT      C1     4 N1   C2  HC11 HC12
CONECT      C2     4 N2   C1  HC21 HC22
CONECT      C3     4 N2   C4  HC31 HC32
CONECT      C4     4 N3   C3  HC41 HC42
CONECT      C5     4 N3   C6  HC51 HC52
CONECT      C6     4 N4   C5  HC61 HC62
CONECT      C7     4 N4   C8  HC71 HC72
CONECT      C8     4 N1   C7  HC81 HC82
CONECT      C9     3 O1   C10  O2
CONECT      C10    4 N1   C9  H101 H102
CONECT      C11    3 O3   C12  O4
CONECT      C12    4 N2   C11 H121 H122
CONECT      C13    3 O5   C14  O6
CONECT      C14    4 N3   C13 H141 H142
CONECT      C15    4 O7   C16  C17  HA
CONECT      C16    4 N4   C15 H161 H162
CONECT      C17    4 C15 H171 H172 H173
CONECT      O2     1 C9
CONECT      O4     1 C11
CONECT      O6     1 C13
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HO7    1 O7
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    DO3             60
HETNAM     DO3 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECAN
HETNAM   2 DO3 E 1,4,7-TRIACETIC ACID
FORMUL      DO3    C17 H32 N4 O7

RESIDUE   DO8     35
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1   H1A
CONECT      O1B    1 C1
CONECT      C2     4 C1   C3   O6   O2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O    H81  H82
CONECT      P1     4 O2P  O3P  O    O1P
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O      2 C8   P1
CONECT      O1P    1 P1
CONECT      O2     2 C2   HO2
CONECT      H1A    1 O1A
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HO2    1 O2
END   
HET    DO8             35
HETNAM     DO8 3-DEOXY-D-MANNO-2-OCTULOSONATE-8-PHOSPHATE
FORMUL      DO8    C8 H15 O11 P1

RESIDUE   DOA     40
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C2   HA1  HA2
CONECT      C2     4 CA   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   CA2 H101 H102
CONECT      CA2    4 C10  C   HA21 HA22
CONECT      C      3 CA2  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      HXT    1 OXT
END   
HET    DOA             40
HETNAM     DOA 12-AMINO-DODECANOIC ACID
FORMUL      DOA    C12 H25 N1 O2

RESIDUE   DOB     17
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT     HO2'    1 O2'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    DOB             17
HETNAM     DOB 2,4-DIHYDROXYBENZOIC ACID
FORMUL      DOB    C7 H6 O4

RESIDUE   DOC     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    DOC             33
HETNAM     DOC 2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      DOC    C9 H14 N3 O6 P1

RESIDUE   DOD      3
CONECT      O      2 D1   D2
CONECT      D1     1 O
CONECT      D2     1 O
END   
HET    DOD              3
HETNAM     DOD DEUTERATED WATER
FORMUL      DOD    O1

RESIDUE   DOE     84
CONECT      C1     4 C2   C17  N1   HC1
CONECT      C2     4 C1   N2  HC21 HC22
CONECT      C3     4 C4   N2  HC31 HC32
CONECT      C4     4 C3   N3  HC41 HC42
CONECT      C5     4 C6   N3  HC51 HC52
CONECT      C6     4 C5   N4  HC61 HC62
CONECT      C7     4 C8   N4  HC71 HC72
CONECT      C8     4 C7   N1  HC81 HC82
CONECT      C9     4 C10  N1  HC91 HC92
CONECT      C10    3 C9   O1   O2
CONECT      C11    4 C12  N2  H111 H112
CONECT      C12    3 C11  O3   O4
CONECT      C13    4 C14  N3  H131 H132
CONECT      C14    3 C13  O5   O6
CONECT      C15    4 C16  N4  H151 H152
CONECT      C16    3 C15  O7   O8
CONECT      C17    4 C1   C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N5
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C25  N5   O9
CONECT      C25    4 C24  S1  H251 H252
CONECT      C26    4 C27  S1  H261 H262
CONECT      C27    4 C26  O10 H271 H272
CONECT      N1     3 C1   C8   C9
CONECT      N2     3 C2   C3   C11
CONECT      N3     3 C4   C5   C13
CONECT      N4     3 C6   C7   C15
CONECT      N5     3 C21  C24  HN5
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT      O3     1 C12
CONECT      O4     2 C12  HO1
CONECT      O5     1 C14
CONECT      O6     2 C14  HO4
CONECT      O7     1 C16
CONECT      O8     2 C16  HO3
CONECT      O9     1 C24
CONECT      O10    2 C27  H10
CONECT      S1     2 C25  C26
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HN5    1 N5
CONECT      H10    1 O10
CONECT      HO1    1 O4
CONECT      HO2    1 O2
CONECT      HO3    1 O8
CONECT      HO4    1 O6
END   
HET    DOE             84
HETNAM     DOE (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4
HETNAM   2 DOE ,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE
FORMUL      DOE    C27 H41 N5 O10 S1

RESIDUE   DOF     71
CONECT      C1     4 C2   C17  N1   HC1
CONECT      C2     4 C1   N2  HC21 HC22
CONECT      C3     4 C4   N2  HC31 HC32
CONECT      C4     4 C3   N3  HC41 HC42
CONECT      C5     4 C6   N3  HC51 HC52
CONECT      C6     4 C5   N4  HC61 HC62
CONECT      C7     4 C8   N4  HC71 HC72
CONECT      C8     4 C7   N1  HC81 HC82
CONECT      C9     4 C10  N1  HC91 HC92
CONECT      C10    3 C9   O1   O2
CONECT      C11    4 C12  N2  H111 H112
CONECT      C12    3 C11  O3   O4
CONECT      C13    4 C14  N3  H131 H132
CONECT      C14    3 C13  O5   O6
CONECT      C15    4 C16  N4  H151 H152
CONECT      C16    3 C15  O7   O8
CONECT      C17    4 C1   C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N5
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      N1     3 C1   C8   C9
CONECT      N2     3 C2   C3   C11
CONECT      N3     3 C4   C5   C13
CONECT      N4     3 C6   C7   C15
CONECT      N5     3 C21  O9   O10
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT      O3     1 C12
CONECT      O4     2 C12  HO3
CONECT      O5     1 C14
CONECT      O6     2 C14  HO1
CONECT      O7     1 C16
CONECT      O8     2 C16  HO4
CONECT      O9     1 N5
CONECT      O10    1 N5
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO1    1 O6
CONECT      HO2    1 O2
CONECT      HO3    1 O4
CONECT      HO4    1 O8
END   
HET    DOF             71
HETNAM     DOF (S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,
HETNAM   2 DOF N',N'',N'''-TETRAACETATE
FORMUL      DOF    C23 H33 N5 O10

RESIDUE   DOG     62
CONECT      O23    1 C23
CONECT      C23    3 O23  C22  O21
CONECT      C22    3 C23  C20  H22
CONECT      O21    2 C23  C21
CONECT      C21    4 O21  C20 H211 H212
CONECT      C20    3 C22  C21  C17
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C13    4 C17  C18  C12  C14
CONECT      C18    4 C13 H181 H182 H183
CONECT      C12    4 C13  O12  C11  H12
CONECT      O12    2 C12 H12O
CONECT      C14    4 C13  C15  O14  C8
CONECT      C15    4 C16  C14 H151 H152
CONECT      O14    2 C14 H14O
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C9     4 C8   C11  C10  HC9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C10    4 C9   C19  C5   C1
CONECT      C19    4 C10 H191 H192 H193
CONECT      C5     4 C10  C6   C4   HC5
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C4     4 C5   C3  HC41 HC42
CONECT      C3     4 C4   O32  C2   HC3
CONECT      O32    2 C3  H32O
CONECT      C2     4 C3   C1  HC21 HC22
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H12    1 C12
CONECT     H12O    1 O12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H14O    1 O14
CONECT      HC8    1 C8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC3    1 C3
CONECT     H32O    1 O32
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
END   
HET    DOG             62
HETSYN     DOG 4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCL
HETSYN   2 DOG OPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
HETNAM     DOG DIGOXIGENIN
FORMUL      DOG    C23 H34 O5

RESIDUE   DOH     17
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   OG1  HB
CONECT      CG     3 CB   OD1  OD2
CONECT      OG1    2 CB   HG1
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT      HD2    1 OD2
END   
HET    DOH             17
HETNAM     DOH BETA-HYDROXY ASPARTIC ACID
FORMUL      DOH    C4 H7 N1 O5

RESIDUE   DOI     40
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   H3A
CONECT      O5'    2 PA   C5'
CONECT      P6     4 O16  O26  O36  O6
CONECT      O16    1 P6
CONECT      O26    2 P6   H26
CONECT      O36    2 P6   H36
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 P6   C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT      H2A    1 O2A
xxCONECT      H3A    1 O3A
xxCONECT      H26    1 O26
xxCONECT      H36    1 O36
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    DOI             40
HETSYN     DOI 2'-DEOXY-IMP
HETNAM     DOI 9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 DOI -6-(PHOSPHONOOXY)-9H-PURINE
FORMUL      DOI    C10 H14 N4 O10 P2

RESIDUE   DOL     98
CONECT      O7     1 C6
CONECT      C6     3 O7   N5   C8
CONECT      N5     3 C6   C4   C1
CONECT      C4     4 N5   C3  HC41 HC42
CONECT      C3     4 C4   C2  HC31 HC3A
CONECT      C2     4 C3   S39  C1   HC2
CONECT      S39    4 C2   O41  O40  C42
CONECT      O41    1 S39
CONECT      O40    1 S39
CONECT      C42    4 S39  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  C47  C45
CONECT      C47    4 N44  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    4 C45 H461 H462 H463
CONECT      C1     4 N5   C2   C37  HC1
CONECT      C8     3 C6   C12  N9
CONECT      C12    3 C8   O11 HC12
CONECT      O11    2 C12  C10
CONECT      N9     2 C8   C10
CONECT      C10    3 O11  N9   C13
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    3 C13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  O18  C19 HC17
CONECT      O18    2 C17 HO18
CONECT      C19    3 C17  C20 HC19
CONECT      C20    3 C19  C21  C22
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23 HC22
CONECT      C23    3 C22  C24 HC23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26 HN25
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    3 C26  C29 HC28
CONECT      C29    3 C28  C30 HC29
CONECT      C30    4 C29  C31  C32 HC30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30  C33  O36 HC32
CONECT      C33    4 C32  C35  C34 HC33
CONECT      C35    4 C33 H351 H352 H353
CONECT      C34    4 C33 H341 H342 H343
CONECT      O36    2 C32  C37
CONECT      C37    3 C1   O36  O38
CONECT      O38    1 C37
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC31    1 C3
CONECT     HC3A    1 C3
CONECT      HC2    1 C2
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      HC1    1 C1
CONECT     HC12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HC17    1 C17
CONECT     HO18    1 O18
CONECT     HC19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     HC22    1 C22
CONECT     HC23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     HN25    1 N25
CONECT     HC28    1 C28
CONECT     HC29    1 C29
CONECT     HC30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HC32    1 C32
CONECT     HC33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    DOL             98
HETSYN     DOL DALFOPRISTIN
HETNAM     DOL 5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-ISOPROP
HETNAM   2 DOL YL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-TRICYCLO[23
HETNAM   3 DOL .2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-PENTAENE-2,8
HETNAM   4 DOL ,14,23-TETRAONE
FORMUL      DOL    C34 H50 N4 O9 S1

RESIDUE   DOM     44
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O3'    2 C3' HO3'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
END   
HET    DOM             44
HETNAM     DOM 2'-DEOXYMALTOSE
FORMUL      DOM    C12 H22 O10

RESIDUE   DON     23
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   C1E  HB2  HB3
CONECT      C1E    4 CB   C1D H1E1 H1E2
CONECT      C1D    3 C1E  O1J  C1C
CONECT      O1J    1 C1D
CONECT      C1C    4 C1D  N1B H1C1 H1C2
CONECT      N1B    2 C1C  N1A
CONECT      N1A    2 N1B H1A1
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H1E1    1 C1E
CONECT     H1E2    1 C1E
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H1A1    1 N1A
END   
HET    DON             23
HETSYN     DON (S)-2-AMINO-6-DIAZENYL-5-OXOHEXANOIC ACID
HETNAM     DON 6-DIAZENYL-5-OXO-L-NORLEUCINE
FORMUL      DON    C6 H11 N3 O3

RESIDUE   DOP     56
CONECT      P      4 O1   O1'  O2   O3
CONECT      O1     2 P    C1
CONECT      O1'    2 P    C1'
CONECT      O2     2 P    HO2
CONECT      O3     1 P
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      C1'    4 O1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
xxCONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    DOP             56
HETNAM     DOP DIOCTYLPHOSPHATE
FORMUL      DOP    C16 H35 O4 P1

RESIDUE   DOQ     43
CONECT      OAD    1 CAQ
CONECT      CAQ    3 OAD  OAG  CAS
CONECT      OAG    2 CAQ  HAG
CONECT      CAS    4 CAQ  CAB  CAK  HAS
CONECT      CAB    4 CAS HAB1 HAB2 HAB3
CONECT      CAK    3 CAS  CAI  HAK
CONECT      CAI    3 CAK  CAJ  HAI
CONECT      CAJ    3 CAI  CAP  HAJ
CONECT      CAP    3 CAJ  CAA  CAT
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      CAT    4 CAP  CAL  CB   HAT
CONECT      CAL    4 CAT  N   HAL1 HAL2
CONECT      N      3 CAL  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      CB     4 CAT  CA   CG   HB
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   HE2
CONECT      OE1    1 CD
CONECT      HAG    1 OAG
CONECT      HAS    1 CAS
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAT    1 CAT
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB     1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
END   
HET    DOQ             43
HETSYN     DOQ (2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-ME
HETSYN   2 DOQ THYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID; DO
HETSYN   3 DOQ MOIC ACID
HETNAM     DOQ (2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1
HETNAM   2 DOQ ,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID
FORMUL      DOQ    C15 H21 N1 O6

RESIDUE   DOR     17
CONECT      O2     1 C2
CONECT      C2     3 O2   N1   N3
CONECT      N1     3 C2   C6   HN1
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   C7   H6
CONECT      C7     3 C6   O72  O71
CONECT      O72    2 C7   H72
CONECT      O71    1 C7
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H72    1 O72
END   
HET    DOR             17
HETSYN     DOR DIHYDROOROTIC ACID
HETNAM     DOR (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID
FORMUL      DOR    C5 H6 N2 O4

RESIDUE   DOS     71
CONECT      N2     3 OS   C3   C7
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     4 N2   C6   C8   H77
CONECT      C8     4 C7   C9   N13  H88
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 OS   C8   C12
CONECT      N26    3 OS   C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 N26  C30  C32 H331
CONECT      C32    4 C31  C33  N37 H332
CONECT      C33    4 C32  C34 H33A H33B
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 OS   C32  C36
CONECT      CG     4 CD2  ND1  HG1  HG2
CONECT      CD2    4 CG   NE2 HD21 HD22
CONECT      ND1    3 OS   CG   CE1
CONECT      CE1    4 ND1  NE2 HE11 HE12
CONECT      NE2    3 CD2  CE1 HE21
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H77    1 C7
CONECT      H88    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C31
CONECT     H332    1 C32
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 NE2
END   
HET    DOS             71
HETNAM     DOS DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)
FORMUL      DOS    C23 H41 N6 Os1 2+

RESIDUE   DOT     60
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG  HOG1
CONECT      O2G    1 PG
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 O5'  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4'  C3B  H4B
CONECT      O4'    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B  C'
CONECT      C2B    4 C3B  C1B H2'1 H2'2
CONECT      C1B    4 O4'  C2B  N9   H1'
CONECT      N9     3 C1B  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C'     3 O3'  O1'  C1'
CONECT      O1'    1 C'
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  H2B  H2D
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
xxCONECT     HOG1    1 O1G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H1'    1 C1B
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H2B    1 N2'
CONECT      H2D    1 N2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    DOT             60
HETNAM     DOT 3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE
FORMUL      DOT    C17 H21 N6 O13 P3

RESIDUE   DOX     14
CONECT      C1     4 C2   O2   H11  H12
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   H31  H32
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C1   C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    DOX             14
HETNAM     DOX DIOXANE
FORMUL      DOX    C4 H8 O2

RESIDUE   DP1     44
CONECT      NH2    2 CZ   HH2
CONECT      CZ     3 NH2  NH1  NE
CONECT      NH1    3 CZ   NO   HH1
CONECT      NO     3 NH1  O2   O3
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT      NE     3 CZ   CD   HNE
CONECT      CD     4 NE   CG   HD1  HD2
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    N'
CONECT      O      1 C
CONECT      N'     3 C    CA'  HN'
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 CA'  O'   N1'
CONECT      O'     1 C'
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      CB'    4 CA'  C1  HB'1 HB'2
CONECT      C1     4 CB'  N1   H11  H12
CONECT      N1     3 C1  HN11 HN12
CONECT      HH2    1 NH2
CONECT      HH1    1 NH1
CONECT      HNE    1 NE
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN'    1 N'
CONECT      HA'    1 CA'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    DP1             44
HETNAM     DP1 L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE
FORMUL      DP1    C10 H22 N8 O4

RESIDUE   DP2     52
CONECT      N1     3 O2   O3   NH1
CONECT      O2     2 N1   HO2
CONECT      O3     2 N1   HO3
CONECT      N      3 CA   C'   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   N2   O
CONECT      N2     3 C   HN21 HN22
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 N1   CZ   HH1
CONECT      NH2    2 CZ   HH2
CONECT      N'     3 CA' HN'1 HN'2
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 N    CA'  O'
CONECT      O'     1 C'
CONECT      CB'    4 CA'  CG' HB'1 HB'2
CONECT      CG'    4 CB'  CD' HG'1 HG'2
CONECT      CD'    4 CG'  CE' HD'1 HD'2
CONECT      CE'    4 CD'  NZ' HE'1 HE'2
CONECT      NZ'    3 CE' HZ'1 HZ'2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT      HH2    1 NH2
CONECT     HN'1    1 N'
CONECT     HN'2    1 N'
CONECT      HA'    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HE'1    1 CE'
CONECT     HE'2    1 CE'
CONECT     HZ'1    1 NZ'
CONECT     HZ'2    1 NZ'
END   
HET    DP2             52
HETSYN     DP2 D-LYSINE-D-NITROARGININE AMIDE
HETNAM     DP2 L-LYSYL-N~5~-[(Z)-(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL
HETNAM   2 DP2 ]-L-ORNITHINAMIDE
FORMUL      DP2    C12 H28 N8 O4

RESIDUE   DP3     38
CONECT      N2'    3 C2' H2'1 H2'2
CONECT      C2'    4 N2'  C1'  H11  H12
CONECT      C1'    4 C2'  N1' H1'1 H1'2
CONECT      N1'    3 C1'  C    H1'
CONECT      C      4 N1'  CA   H1   H2
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ   HH2
CONECT      NH1    3 CZ   NO   HH1
CONECT      NO     3 NH1  O2   O3
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT      H11    1 C2'
CONECT      H12    1 C2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H1'    1 N1'
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH2    1 NH2
CONECT      HH1    1 NH1
END   
HET    DP3             38
HETNAM     DP3 N-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMINO]PENTYL}-N'-NITRO
HETNAM   2 DP3 GUANIDINE
FORMUL      DP3    C8 H21 N7 O2

RESIDUE   DP4     40
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   SI
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C7     4 SI  HC71 HC72 HC73
CONECT      C8     4 SI  HC81 HC82 HC83
CONECT      SI     4 C4   C7   C8   C9
CONECT      C9     4 SI   C10  C13  HC9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N1  H111 H112
CONECT      C12    4 C13  N1  H121 H122
CONECT      C13    4 C9   C12 H131 H132
CONECT      N1     4 C11  C12  O1   C14
CONECT      O1     1 N1
CONECT      C14    4 N1  H141 H142 H143
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DP4             40
HETSYN     DP4 TRANS-2-(DIMETHYLPHENYLSILANYL)-PIPERIDINE-1-OXIDE
HETNAM     DP4 TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE
FORMUL      DP4    C14 H23 N1 O1 Si1

RESIDUE   DP5     66
CONECT      C1A    4 C2A  O5A  S4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  S4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      S4A    2 C4A HS4A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 C2B  O5B  S4C  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  S4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      S4B    2 C1A  C4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1C    4 C2C  S1C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  S4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      S1C    2 C1C HS1C
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      S4C    2 C1B  C4C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HO6C
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HS4A    1 S4A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HS1C    1 S1C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
END   
HET    DP5             66
HETNAM     DP5 1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMER
HETNAM   2 DP5 CAPTO-BETA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMERCAPTO-BETA
HETNAM   3 DP5 -D-GLUCOPYRANOSE
FORMUL      DP5    C18 H32 O12 S4

RESIDUE   DP6     32
CONECT      C3A    4 C3  H3A1 H3A2 H3A3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 C3  HO3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB  HO3B
CONECT      PB     4 O1B  O2B  O3B  O6
CONECT      O6     2 PB   PA
CONECT      PA     4 O1A  O2A  O6   O5
CONECT      O5     2 PA   C5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C3A  O3A  C4   C2
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3A3    1 C3A
xxCONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
xxCONECT     HO2B    1 O2B
xxCONECT     HO3B    1 O3B
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    DP6             32
HETNAM     DP6 (3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]
HETNAM   2 DP6 OXY}-3-METHYLPENTANOIC ACID
FORMUL      DP6    C6 H14 O10 P2

RESIDUE   DP7     66
CONECT      C1     4 B2   C3   N1   H1
CONECT      B2     3 C1   O1   O2
CONECT      C3     4 C1   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N2   H51  H52
CONECT      C6     3 N2   N3   N4
CONECT      C7     4 C8   C9   N5   H7
CONECT      C8     3 C7   N1   O3
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N5  H111 H112
CONECT      C12    3 C14  N5   O4
CONECT      C13    4 C14  C21 H131 H132
CONECT      C14    4 C12  C13  N6   H14
CONECT      C15    3 C16  N6   O5
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  C22
CONECT      C22    3 C17  C21  H22
CONECT      N1     3 C1   C8   HN1
CONECT      N2     3 C5   C6   HN2
CONECT      N3     3 C6  HN31 HN32
CONECT      N4     2 C6   HN4
CONECT      N5     3 C7   C11  C12
CONECT      N6     3 C14  C15  HN6
CONECT      O1     2 B2   HO1
CONECT      O2     2 B2   HO2
CONECT      O3     1 C8
CONECT      O4     1 C12
CONECT      O5     1 C15
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      HN6    1 N6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    DP7             66
HETNAM     DP7 AC-(D)PHE-PRO-BOROARG-OH
FORMUL      DP7    C21 H33 B1 N6 O5

RESIDUE   DP9     45
CONECT      NH2    2 CZ   HH2
CONECT      CZ     3 NH2  NH1  NE
CONECT      NH1    3 CZ   NO   HH1
CONECT      NO     3 NH1  O2   O3
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT      NE     3 CZ   CD   HNE
CONECT      CD     4 NE   CG   HD1  HD2
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    N2'
CONECT      O      1 C
CONECT      N2'    3 C    CG'  H2'
CONECT      CG'    4 N2'  CD'  CB'  HG'
CONECT      CD'    4 CG'  N'  HD'1 HD'2
CONECT      N'     3 CD'  CA'  HN'
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 CA'  O'   N1'
CONECT      O'     1 C'
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      CB'    4 CG'  CA' HB'1 HB'2
CONECT      HH2    1 NH2
CONECT      HH1    1 NH1
CONECT      HNE    1 NE
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2'    1 N2'
CONECT      HG'    1 CG'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT      HN'    1 N'
CONECT      HA'    1 CA'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
END   
HET    DP9             45
HETNAM     DP9 L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE
FORMUL      DP9    C11 H22 N8 O4

RESIDUE   DPA     34
CONECT      C1     3 C2   O1   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N7
CONECT      C8     3 C9   N7   O8
CONECT      C9     3 C8   C10  O9
CONECT      C10    3 C9  H101 H102
CONECT      C11    4 O4  H111 H112 H113
CONECT      C12    4 O5  H121 H122 H123
CONECT      C13    4 O9  H131 H132 H133
CONECT      N7     3 C7   C8   HN7
CONECT      O1     1 C1
CONECT      O4     2 C4   C11
CONECT      O5     2 C5   C12
CONECT      O8     1 C8
CONECT      O9     2 C9   C13
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN7    1 N7
END   
HET    DPA             34
HETNAM     DPA 4,5-DIMETHOXY-N-(2'-METHOXYPROPENOYL ANTHRANILATE)
FORMUL      DPA    C13 H15 N1 O5

RESIDUE   DPB     47
CONECT      C11    3 C12  C10  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C12  C8   C6'
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      C2     3 N1   N3   O2
CONECT      N1     3 C2   C6   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   C5M
CONECT      C4     3 C5   N3   O4
CONECT      N3     3 C2   C4   H3
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  C6'
CONECT      C6'    4 C7   O5'  O3'  P
CONECT      O3'    2 C3'  C6'
CONECT      P      4 C6'  OP2  OP1  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    DPB             47
HETSYN     DPB DPB-T
HETNAM     DPB (S)-1-[2'-DEOXY-3',5'-O-(1-PHOSPHONO)BENZYLIDENE-B-D-TH
HETNAM   2 DPB REO-PENTOFURANOSYL]THYMINE
FORMUL      DPB    C17 H19 N2 O8 P1

RESIDUE   DPC     55
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   HO1
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   NE   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     3 C6   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C81  C9
CONECT      C81    4 N8   C82 H811 H812
CONECT      C82    4 C81  CG  H821 H822
CONECT      CG     3 C82  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C9     4 N8   C91  H91  H92
CONECT      C91    4 C9   C92 H911 H912
CONECT      C92    4 C91 H921 H922 H923
CONECT      NE     3 C4  HNE1 HNE2
CONECT      HO1    1 O1B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT     HNE1    1 NE
CONECT     HNE2    1 NE
END   
HET    DPC             55
HETNAM     DPC 5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,
HETNAM   2 DPC 6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      DPC    C20 H27 N3 O5

RESIDUE   DPD     86
CONECT      C11    3 C12  C16  C1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    3 C22  C26  C1
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C1     4 C11  C21  C2   H1
CONECT      C2     4 C1   C3  H22A  H21
CONECT      C3     4 C2   N4  H32A  H31
CONECT      N4     3 C3   C5   H4
CONECT      C5     4 N4   C6   H52  H51
CONECT      C6     4 C5   C7   H62  H61
CONECT      C7     4 C6   N8   H72  H71
CONECT      N8     3 C7   C9   H8
CONECT      C9     4 N8   C19  C31  H9
CONECT      C19    4 C9  H193 H192 H191
CONECT      C31    3 C9   C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  O3
CONECT      C34    3 C33  C35  O4
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      O3     2 C33  C41
CONECT      C41    4 O3   C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43 H443 H442 H441
CONECT      O4     2 C34  C51
CONECT      C51    4 O4   C52 H512 H511
CONECT      C52    4 C51  C53 H522 H521
CONECT      C53    4 C52  C54 H532 H531
CONECT      C54    4 C53 H543 H542 H541
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H1     1 C1
CONECT     H22A    1 C2
CONECT      H21    1 C2
CONECT     H32A    1 C3
CONECT      H31    1 C3
CONECT      H4     1 N4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT     H543    1 C54
CONECT     H542    1 C54
CONECT     H541    1 C54
END   
HET    DPD             86
HETNAM     DPD N-(3,3,-DIPHENYLPROPYL)-N'-[1-R-(2 3,4-BIS-BUTOXYPHENYL
HETNAM   2 DPD )-ETHYL]-PROPYLENEDIAMINE
FORMUL      DPD    C34 H48 N2 O2

RESIDUE   DPE     42
CONECT      C1     4 C2   P    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      P      4 C1   O1P  O2P  HP1
CONECT      O1P    1 P
CONECT      O2P    2 P    CM
CONECT      CM     4 O2P  HM1  HM2  HM3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HP1    1 P
END   
HET    DPE             42
HETNAM     DPE N-UNDECANYLPHOSPHONATE METHYL ESTER GROUP
FORMUL      DPE    C12 H27 O2 P1

RESIDUE   DPG    155
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O6   H41  H42
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   O8   H61  H62
CONECT      C11    4 C12  O1  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      C41    4 C42  O2  H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54  C55  H53
CONECT      C54    4 C53 H541 H542 H543
CONECT      C55    4 C53  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H591 H592 H593
CONECT      C60    4 C58 H601 H602 H603
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   C41
CONECT      O3     2 C3   P1
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 C4   P1
CONECT      O7     2 C5   HO7
CONECT      O8     2 C6   P2
CONECT      O9     1 P2
CONECT      O10    2 P2   HO0
CONECT      O11    2 P2   HO1
CONECT      P1     4 O3   O4   O5   O6
CONECT      P2     4 O8   O9   O10  O11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H53    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT      H58    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
xxCONECT      HO5    1 O5
CONECT      HO7    1 O7
xxCONECT      HO0    1 O10
xxCONECT      HO1    1 O11
END   
HET    DPG            155
HETSYN     DPG DPHPG
HETNAM     DPG PHOSPHORIC ACID 2,3-BIS-(3,7,11,15-TETRAMETHYL-HEXADECY
HETNAM   2 DPG LOXY)-PROPYL ESTER 2-HYDROXO-3-PHOSPHONOOXY-PROPYL ESTE
HETNAM   3 DPG R
FORMUL      DPG    C46 H96 O11 P2

RESIDUE   DPH     24
CONECT      CM     4 CA   HM1  HM2  HM3
CONECT      CA     4 CM   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
END   
HET    DPH             24
HETNAM     DPH DEAMINO-METHYL-PHENYLALANINE
FORMUL      DPH    C10 H12 O2

RESIDUE   DPI    196
CONECT      C1     4 N2   HC1  HC2  HC3
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   C6   HA
CONECT      C4     3 C3   O5   N10
CONECT      O5     1 C4
CONECT      C6     4 C3   C7  HC61 HC62
CONECT      C7     4 C6   C8   C9   HC7
CONECT      C8     4 C7   HA1  HB2  HD3
CONECT      C9     4 C7   HB1  HD2  HE3
CONECT      CL1    1 C19
CONECT      N10    3 C4   C11 HN01
CONECT      C11    4 N10  C12  C14 HC11
CONECT      C12    3 C11  O13  N24
CONECT      O13    1 C12
CONECT      C14    4 C11  O15  C16 HC41
CONECT      O15    2 C14 HO51
CONECT      C16    3 C14  C17  C18
CONECT      C17    3 C16  C19 HC71
CONECT      C18    3 C16  C20 HC81
CONECT      C19    3 CL1  C17  C21
CONECT      C20    3 C18  C21 HC02
CONECT      C21    3 C19  C20  O22
CONECT      O22    2 C21  C40
CONECT      N24    3 C12  C25 HN42
CONECT      C25    4 N24  C26  C28 HC52
CONECT      C26    3 C25  O27  N32
CONECT      O27    1 C26
CONECT      N32    3 C26  C33 HN23
CONECT      C33    4 N32  C34  C36 HC33
CONECT      C34    3 C33  O35  N43
CONECT      O35    1 C34
CONECT      C36    3 C33  C37  C38
CONECT      C37    3 C36  C39 HC73
CONECT      C38    3 C36  C40 HC83
CONECT      C39    3 C37  C41  O66
CONECT      C40    3 O22  C38  C41
CONECT      C41    3 C39  C40  O42
CONECT      O42    2 C41  C2D
CONECT      N43    3 C34  C44 HN34
CONECT      C44    4 N43  C45  C47 HC44
CONECT      C45    3 C44  O46  N54
CONECT      O46    1 C45
CONECT      C47    3 C44  C48  C49
CONECT      C48    3 C47  C50 HC84
CONECT      C49    3 C47  C51 HC94
CONECT      C50    3 C48  C52  C73
CONECT      C51    3 C49  C52 HC15
CONECT      C52    3 C50  C51  O53
CONECT      O53    2 C52 HO35
CONECT      N54    3 C45  C55 HN45
CONECT      C55    4 N54  C56  C58 HC55
CONECT      C56    3 C55  O57  N68
CONECT      O57    1 C56
CONECT      C58    4 C55  O59  C60 HC85
CONECT      O59    2 C58  C1'
CONECT      C60    3 C58  C61  C62
CONECT      C61    3 C60  C63 HC16
CONECT      C62    3 C60  C64 HC26
CONECT      C63    3 C61  C65 HC36
CONECT      C64    3 C62  C65 HC46
CONECT      C65    3 C63  C64  O66
CONECT      O66    2 C39  C65
CONECT      N68    3 C56  C69 HN86
CONECT      C69    4 N68  C70  C72 HC96
CONECT      C70    3 C69  O71  O80
CONECT      O71    2 C70 HO17
CONECT      C72    3 C69  C73  C74
CONECT      C73    3 C50  C72  C75
CONECT      C74    3 C72  C77 HC47
CONECT      C75    3 C73  C76  O79
CONECT      C76    3 C75  C77 HC67
CONECT      C77    3 C74  C76  O78
CONECT      O78    2 C77 HO87
CONECT      O79    2 C75 HO97
CONECT      O80    1 C70
CONECT      C1'    4 O59  C2'  O6' HC'1
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  C7'  N8'
CONECT      C4'    4 C3'  C5'  O9' HC'4
CONECT      C5'    4 C4'  O6'  C1D HC'5
CONECT      O6'    2 C1'  C5'
CONECT      C7'    4 C3' H7'1 H7'2 H7'3
CONECT      N8'    3 C3' H8'1 H8'2
CONECT      O9'    2 C4' HO'9
CONECT      C1D    4 C5' H1'1 H1'2 H1'3
CONECT      C2D    4 O42  C3D  O7' HC'2
CONECT      C3D    4 C2D  C4D  O8' HC'3
CONECT      C4D    4 C3D  C5D  O9D HCA4
CONECT      C5D    4 C4D  C6'  O1A HCA5
CONECT      C6'    4 C5D  O7'  C2A HC'6
CONECT      O7'    2 C2D  C6'
CONECT      O8'    2 C3D  C4A
CONECT      O9D    2 C4D HOA9
CONECT      O1A    2 C5D HOA1
CONECT      C4A    4 O8'  C5A  O9A HCAA
CONECT      C5A    4 C4A  C6A  O1B HCAB
CONECT      C6A    4 C5A  C7A  O2B HCA6
CONECT      C7A    4 C6A  C8A  O3B HCA7
CONECT      C8A    4 C7A  O9A  C4B HCA8
CONECT      O9A    2 C4A  C8A
CONECT      O1B    2 C5A HOB1
CONECT      O2B    2 C6A HOB2
CONECT      O3B    2 C7A HOB3
CONECT      C4B    4 C8A H4B1 H4B2 H4B3
CONECT      C28    4 C25  C29 H281 H282
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29 H311 H312
CONECT      C2A    4 C6'  O3A H2A1 H2A2
CONECT      O3A    2 C2A HOA3
CONECT      HC1    1 C1
CONECT      HC2    1 C1
CONECT      HC3    1 C1
CONECT      HN2    1 N2
CONECT      HA     1 C3
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC7    1 C7
CONECT      HA1    1 C8
CONECT      HB2    1 C8
CONECT      HD3    1 C8
CONECT      HB1    1 C9
CONECT      HD2    1 C9
CONECT      HE3    1 C9
CONECT     HN01    1 N10
CONECT     HC11    1 C11
CONECT     HC41    1 C14
CONECT     HO51    1 O15
CONECT     HC71    1 C17
CONECT     HC81    1 C18
CONECT     HC02    1 C20
CONECT     HN42    1 N24
CONECT     HC52    1 C25
CONECT     HN23    1 N32
CONECT     HC33    1 C33
CONECT     HC73    1 C37
CONECT     HC83    1 C38
CONECT     HN34    1 N43
CONECT     HC44    1 C44
CONECT     HC84    1 C48
CONECT     HC94    1 C49
CONECT     HC15    1 C51
CONECT     HO35    1 O53
CONECT     HN45    1 N54
CONECT     HC55    1 C55
CONECT     HC85    1 C58
CONECT     HC16    1 C61
CONECT     HC26    1 C62
CONECT     HC36    1 C63
CONECT     HC46    1 C64
CONECT     HN86    1 N68
CONECT     HC96    1 C69
xxCONECT     HO17    1 O71
CONECT     HC47    1 C74
CONECT     HC67    1 C76
CONECT     HO87    1 O78
CONECT     HO97    1 O79
CONECT     HC'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HC'4    1 C4'
CONECT     HC'5    1 C5'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT     H8'1    1 N8'
CONECT     H8'2    1 N8'
CONECT     HO'9    1 O9'
CONECT     H1'1    1 C1D
CONECT     H1'2    1 C1D
CONECT     H1'3    1 C1D
CONECT     HC'2    1 C2D
CONECT     HC'3    1 C3D
CONECT     HCA4    1 C4D
CONECT     HCA5    1 C5D
CONECT     HC'6    1 C6'
CONECT     HOA9    1 O9D
CONECT     HOA1    1 O1A
CONECT     HCAA    1 C4A
CONECT     HCAB    1 C5A
CONECT     HCA6    1 C6A
CONECT     HCA7    1 C7A
CONECT     HCA8    1 C8A
CONECT     HOB1    1 O1B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H4B3    1 C4B
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     HOA3    1 O3A
END   
HET    DPI            196
HETNAM     DPI DECAPLANIN
FORMUL      DPI    C72 H86 Cl1 N9 O28

RESIDUE   DPK     33
CONECT      C12    3 C11 H121 H122
CONECT      C11    3 C12  C10  H11
CONECT      C10    4 C11  N9  H101 H102
CONECT      N9     3 C10  C9N  C8
CONECT      C9N    4 N9  H9N1 H9N2 H9N3
CONECT      C8     4 N9   C8C  C7   H8
CONECT      C8C    4 C8  H8C1 H8C2 H8C3
CONECT      C7     4 C8   C1  H7C1 H7C2
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9N1    1 C9N
CONECT     H9N2    1 C9N
CONECT     H9N3    1 C9N
CONECT      H8     1 C8
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
CONECT     H8C3    1 C8C
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    DPK             33
HETSYN     DPK N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMI
HETSYN   2 DPK NE
HETNAM     DPK DEPRENYL
FORMUL      DPK    C13 H19 N1

RESIDUE   DPL     16
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD   OG1
CONECT      CD     4 N    CG   HD3  HD2
CONECT      OG1    1 CG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HXT    1 OXT
END   
HET    DPL             16
HETNAM     DPL 4-OXOPROLINE
FORMUL      DPL    C5 H7 N1 O3

RESIDUE   DPM     54
CONECT      C1A    3 C2A  CHA  NA
CONECT      C2A    3 C1A  C3A  C5A
CONECT      C3A    3 C2A  C4A  C7A
CONECT      C4A    4 C3A  NA   CHB  H4A
CONECT      C5A    4 C2A  C6A H5A1 H5A2
CONECT      C6A    3 C5A  O1A  O2A
CONECT      C7A    4 C3A  C8A H7A1 H7A2
CONECT      C8A    4 C7A  C9A H8A1 H8A2
CONECT      C9A    3 C8A  O3A  O4A
CONECT      CHA    4 C1A HCA1 HCA2 HCA3
CONECT      NA     2 C1A  C4A
CONECT      O1A    1 C6A
CONECT      O2A    2 C6A HOA2
CONECT      O3A    1 C9A
CONECT      O4A    2 C9A HOA4
CONECT      C1B    3 C2B  CHB  NB
CONECT      C2B    3 C1B  C3B  C5B
CONECT      C3B    3 C2B  C4B  C7B
CONECT      C4B    4 C3B  NB  H4B1 H4B2
CONECT      C5B    4 C2B  C6B H5B1 H5B2
CONECT      C6B    3 C5B  O1B  O2B
CONECT      C7B    4 C3B  C8B H7B1 H7B2
CONECT      C8B    4 C7B  C9B H8B1 H8B2
CONECT      C9B    3 C8B  O3B  O4B
CONECT      CHB    4 C4A  C1B HCB1 HCB2
CONECT      NB     2 C1B  C4B
CONECT      O1B    1 C6B
CONECT      O2B    2 C6B HOB2
CONECT      O3B    1 C9B
CONECT      O4B    2 C9B HOB4
CONECT      H4A    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     HCA1    1 CHA
CONECT     HCA2    1 CHA
CONECT     HCA3    1 CHA
xxCONECT     HOA2    1 O2A
xxCONECT     HOA4    1 O4A
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     HCB1    1 CHB
CONECT     HCB2    1 CHB
xxCONECT     HOB2    1 O2B
xxCONECT     HOB4    1 O4B
END   
HET    DPM             54
HETSYN     DPM DIPYRROMETHANE COFACTOR
HETNAM     DPM 3-{2-[4-(2-CARBOXY-ETHYL)-3-CARBOXYMETHYL-5H-PYRROL-2-Y
HETNAM   2 DPM LMETHYL]-4-CARBOXYMETHYL-5-METHYL-2H-PYRROL-3-YL}-PROPI
HETNAM   3 DPM ONIC ACID
FORMUL      DPM    C20 H24 N2 O8

RESIDUE   DPN     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    DPN             23
HETNAM     DPN D-PHENYLALANINE
FORMUL      DPN    C9 H11 N1 O2

RESIDUE   DPO      9
CONECT      P1     4 O1   O2   O3   O4
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      O3     1 P1
CONECT      O4     2 P1   P2
CONECT      P2     4 O4   O5   O6   O7
CONECT      O5     1 P2
CONECT      O6     1 P2
CONECT      O7     1 P2
END   
HET    DPO              9
HETNAM     DPO DIPHOSPHATE
FORMUL      DPO    O7 P2 4-

RESIDUE   DPP     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   NG   HB2  HB3
CONECT      NG     3 CB   HG1  HG2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG1    1 NG
CONECT      HG2    1 NG
CONECT      HXT    1 OXT
END   
HET    DPP             15
HETNAM     DPP DIAMMINOPROPANOIC ACID
FORMUL      DPP    C3 H8 N2 O2

RESIDUE   DPR     17
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N    CG   HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    DPR             17
HETNAM     DPR D-PROLINE
FORMUL      DPR    C5 H9 N1 O2

RESIDUE   DPS     65
CONECT      N1     3 C1   C15  C18
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      N7     3 C23  C27  HN7
CONECT      C8     4 N    C20  C9   H8
CONECT      C10    3 C12  C19  H10
CONECT      C11    4 C7   C13  C16  H11
CONECT      C12    3 C10  C14  H12
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     3 N1   C2   C6
CONECT      C6     3 C5   C1   H6
CONECT      S      4 C4   O1   O2   N
CONECT      C7     4 C11  C18  H71  H72
CONECT      C13    4 C11  C15 H131 H132
CONECT      C15    4 N1   C13 H151 H152
CONECT      C18    4 N1   C7  H181 H182
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C11  C14  C17
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C10  C17  H19
CONECT      N      3 C8   S    HN
CONECT      C20    4 C8   C28 H201 H202
CONECT      C9     3 C8   O3   O4
CONECT      O3     1 C9
CONECT      O4     2 C9   HO4
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 N7   C22  C24
CONECT      C24    3 C23  C25  C28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 N7   C28  H27
CONECT      C28    3 C20  C24  C27
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN     1 N
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO4    1 O4
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    DPS             65
HETNAM     DPS 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZEN
HETNAM   2 DPS ESULFONYLAMINO]-PROPIONIC ACID
FORMUL      DPS    C28 H29 N3 O4 S1

RESIDUE   DPT     28
CONECT      N1     2 C2   C1A
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  C11
CONECT      C4A    3 C4   C5   C1A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C6A  H6
CONECT      C6A    3 C6   C7   C10
CONECT      C7     3 C6A  C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   C10
CONECT      C10    3 C6A  N10  C1A
CONECT      C1A    3 N1   C4A  C10
CONECT      C11    4 C4  H111 H112 H113
CONECT      C12    4 C7  H121 H122 H123
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    DPT             28
HETNAM     DPT 4,7-DIMETHYL-[1,10]PHENANTHROLINE
FORMUL      DPT    C14 H12 N2

RESIDUE   DPU     41
CONECT      CA     4 C    CB   HA1  HA2
CONECT      C      3 CA   OI1  OI2
CONECT      OI1    2 C    HO1
CONECT      OI2    1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   CZ   HE1  HE2
CONECT      CZ     4 CE   CH   N1   HZ
CONECT      CH     4 CZ   CS   N2   HH
CONECT      CS     4 CH   HS1  HS2  HS3
CONECT      N1     3 CZ   CN1  HN1
CONECT      N2     3 CH  HN21 HN22
CONECT      CN1    3 N1   O12  O1B
CONECT      O12    1 CN1
CONECT      O2B    1 PB
CONECT      PB     4 O2B  O1B  O3B  O2A
CONECT      O1B    2 CN1  PB
CONECT      O3B    2 PB   HO3
CONECT      O2A    2 PB   HO2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO1    1 OI1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ     1 CZ
CONECT      HH     1 CH
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
xxCONECT      HO3    1 O3B
xxCONECT      HO2    1 O2A
END   
HET    DPU             41
HETNAM     DPU MIXED CARBAMIC PHOSPHORIC ACID ANHYDRIDE OF 7,8-DIAMINO
HETNAM   2 DPU NONANIC ACID
FORMUL      DPU    C10 H21 N2 O7 P1

RESIDUE   DPX     46
CONECT      C4     3 C5   C15  N3
CONECT      C5     3 C4   C16  S1
CONECT      O21    2 P19  HOL
CONECT      O22    2 P23  P19
CONECT      O26    2 P23  HOQ
CONECT      O25    1 P23
CONECT      O24    2 P23  HOO
CONECT      P23    4 O22  O26  O25  O24
CONECT      P19    4 O21  O22  O20  O18
CONECT      O20    1 P19
CONECT      O18    2 P19  C17
CONECT      C17    4 O18  C16 H171 H172
CONECT      C16    4 C5   C17  O27  H16
CONECT      C15    4 C4  H151 H152 H153
CONECT      N3     3 C4   C6   HN3
CONECT      O27    2 C16  HOR
CONECT      S1     2 C5   HS1
CONECT      C6     4 N3   C7   H61  H62
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   N9   N13
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  C14
CONECT      N11    2 C10  C12
CONECT      C12    3 C7   N11  H12
CONECT      N13    3 C8  HND1 HND2
CONECT      C14    4 C10 H141 H142 H143
xxCONECT      HOL    1 O21
xxCONECT      HOQ    1 O26
xxCONECT      HOO    1 O24
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN3    1 N3
CONECT      HOR    1 O27
CONECT      HS1    1 S1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H12    1 C12
CONECT     HND1    1 N13
CONECT     HND2    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DPX             46
HETNAM     DPX MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-AMINO]
HETNAM   2 DPX -2-HYDROXY-3-MERCAPTO-PENT-3-ENYL-PHOSPHONO} ESTER
FORMUL      DPX    C11 H20 N4 O8 P2 S1

RESIDUE   DPY     38
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C7   N3
CONECT      C7     3 C2   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   H72
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C8   C5
CONECT      C8     3 C4   O81  O82
CONECT      O81    1 C8
CONECT      O82    2 C8   H82
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT      H72    1 O72
CONECT      H82    1 O82
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    DPY             38
HETNAM     DPY 2-DEOXYRIBOFURANOSYL-PYRIDINE-2,6-DICARBOXYLIC ACID-5'-
HETNAM   2 DPY MONOPHOSPHATE
FORMUL      DPY    C12 H14 N1 O10 P1

RESIDUE   DPZ     22
CONECT      N1     3 C2   N12  H1
CONECT      C2     3 N1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   N14
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 N1   C10  H12
CONECT      N13    3 C7  H131 H132
CONECT      N14    3 C5  H141 H142
CONECT      H1     1 N1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H12    1 N12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    DPZ             22
HETNAM     DPZ 3,5-DIAMINOPHTHALHYDRAZIDE
FORMUL      DPZ    C8 H8 N4 O2

RESIDUE   DQA     23
CONECT      C1     4 C2   C6   C    O6
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   O5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C      3 C1   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      O5     1 C5
CONECT      O6     2 C1   HO6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO6    1 O6
END   
HET    DQA             23
HETSYN     DQA 3-DEHYDROQUINIC ACID
HETNAM     DQA 1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID
FORMUL      DQA    C7 H10 O6

RESIDUE   DQB     50
CONECT      C11    3 C12  C16  N10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C14  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N10    3 C11  C9   H10
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N3   NA2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C4A  OA4
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 N1   C8   C4A
CONECT      OA4    1 C4
CONECT      NA2    3 C2  HA21 HA22
CONECT      C9     4 N10  C6   H91  H92
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
CONECT      H10    1 N10
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    DQB             50
HETNAM     DQB 4-[(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)METHY
HETNAM   2 DQB L]AMINO}BENZOYL)AMINO]BUTANOIC ACID
FORMUL      DQB    C20 H21 N5 O4

RESIDUE   DQH     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O30
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O29
CONECT      C9     3 C3   C10  O13
CONECT      C10    4 C9   C11  O27  H10
CONECT      C11    4 C10  C14  O12  H11
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C14  C18  H19
CONECT      O12    2 C4   C11
CONECT      O13    1 C9
CONECT      O23    2 C18  H23
CONECT      O24    2 C17  H24
CONECT      O27    2 C10  H27
CONECT      O29    2 C6   H29
CONECT      O30    2 C2   H30
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H23    1 O23
CONECT      H24    1 O24
CONECT      H27    1 O27
CONECT      H29    1 O29
CONECT      H30    1 O30
END   
HET    DQH             34
HETSYN     DQH (2R,3R)-TRANS-DIHYDROQUERCETIN
HETNAM     DQH (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DI
HETNAM   2 DQH HYDRO-4H-CHROMEN-4-ONE
FORMUL      DQH    C15 H12 O7

RESIDUE   DQN     24
CONECT      C1     3 O1   C2   C6
CONECT      O1     1 C1
CONECT      C2     3 C1   C2M  C3
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      C3     3 C2   C3M  C4
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 C1   C5   C6M
CONECT      C6M    4 C6  H6M1 H6M2 H6M3
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H6M1    1 C6M
CONECT     H6M2    1 C6M
CONECT     H6M3    1 C6M
END   
HET    DQN             24
HETNAM     DQN DUROQUINONE
FORMUL      DQN    C10 H12 O2

RESIDUE   DQO     53
CONECT      C1     3 C2   C6   C14
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   N11
CONECT      N9     3 C4   C40  C44
CONECT      C10    3 C2   C20  C24
CONECT      N11    3 C6   C12  C19
CONECT      C12    3 N11  N13  O18
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 C1   N13 H141 H142
CONECT      O18    1 C12
CONECT      C19    3 N11  C28  C32
CONECT      C20    3 C10  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  F37
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C10  C23  F36
CONECT      C28    3 C19  C29 CL39
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C19  C31 CL38
CONECT      F36    1 C24
CONECT      F37    1 C22
CONECT     CL38    1 C32
CONECT     CL39    1 C28
CONECT      C40    4 N9   C41 H401 H402
CONECT      C41    4 C40  N42 H411 H412
CONECT      N42    3 C41  C43 H421
CONECT      C43    4 N42  C44 H431 H432
CONECT      C44    4 N9   C43 H441 H442
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 N42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
END   
HET    DQO             53
HETNAM     DQO 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERAZ
HETNAM   2 DQO IN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE
FORMUL      DQO    C24 H20 Cl2 F2 N4 O1

RESIDUE   DQQ     24
CONECT      N1     3 C1   C4   HN1
CONECT      C1     4 N1   C2   C5   H1
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 N1   C3   C6   H4
CONECT      C5     4 C1   O3   H51  H52
CONECT      C6     4 C4   O4   H61  H62
CONECT      O1     2 C2   HO1
CONECT      O2     2 C3   HO2
CONECT      O3     2 C5   HO3
CONECT      O4     2 C6   HO4
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DQQ             24
HETNAM     DQQ 2,5-DIDEOXY-2,5-IMINO-D-MANNITOL
FORMUL      DQQ    C6 H13 N1 O4

RESIDUE   DQR     66
CONECT      C1     4 C2   O1   O5   H1
CONECT      C10    4 C20  O10 H101 H102
CONECT      C11    4 C21  O11 H111 H112
CONECT      C2     4 C1   C3   O2   H7
CONECT      C20    4 C10  C30  O1   O20
CONECT      C21    4 C11  C31  O10  O21
CONECT      C3     4 C2   C4   O3   H8
CONECT      C30    4 C20  C40  O30  H30
CONECT      C31    4 C21  C41  O31  H31
CONECT      C4     4 C3   C5   O4   H9
CONECT      C40    4 C30  C50  O40  H40
CONECT      C41    4 C31  C51  O41  H41
CONECT      C5     4 C4   C6   O5   H5
CONECT      C50    4 C40  C60  O20  H50
CONECT      C51    4 C41  C61  O21  H51
CONECT      C6     4 C5   O6  H61A  H62
CONECT      C60    4 C50  O60 H601 H602
CONECT      C61    4 C51  O61 H611 H612
CONECT      O1     2 C1   C20
CONECT      O10    2 C10  C21
CONECT      O11    2 C11  H11
CONECT      O2     2 C2   HO2
CONECT      O20    2 C20  C50
CONECT      O21    2 C21  C51
CONECT      O3     2 C3   HO3
CONECT      O30    2 C30  H3
CONECT      O31    2 C31  H6
CONECT      O4     2 C4   HO4
CONECT      O40    2 C40  H2
CONECT      O41    2 C41  H4
CONECT      O5     2 C1   C5
CONECT      O60    2 C60  H60
CONECT      O61    2 C61  H61
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H9     1 C4
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H5     1 C5
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H61A    1 C6
CONECT      H62    1 C6
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H11    1 O11
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H3     1 O30
CONECT      H6     1 O31
CONECT      HO4    1 O4
CONECT      H2     1 O40
CONECT      H4     1 O41
CONECT      H60    1 O60
CONECT      H61    1 O61
CONECT      HO6    1 O6
END   
HET    DQR             66
HETSYN     DQR 1-KESTOSE
HETNAM     DQR ALPHA-D-FRUCTOFURANOSYL-ALPHA-D-FRUCTOFURANOSYL-ALPHA-D
HETNAM   2 DQR -GLUCOPYRANOSIDE
FORMUL      DQR    C18 H32 O16

RESIDUE   DQU     21
CONECT      C6     3 N4   C1   C5
CONECT      N4     3 C6  HN41 HN42
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     2 C8   C7
CONECT      C7     3 N1   O1   C4
CONECT      O1     2 C7   HO1
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C6   C4   H5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO1    1 O1
CONECT      H5     1 C5
END   
HET    DQU             21
HETSYN     DQU 2,6-DIAMINOQUINAZOLIN-4(3H)-ONE
HETNAM     DQU 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE
FORMUL      DQU    C8 H8 N4 O1

RESIDUE   DR0     33
CONECT      CAJ    4 CAI HAJ1 HAJ2 HAJ3
CONECT      CAI    4 CAJ  CAH HAI1 HAI2
CONECT      CAH    4 CAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF  NAD HAE1 HAE2
CONECT      NAD    4 CAE  CAC  CAK  CAB
CONECT      CAC    4 NAD HAC1 HAC2 HAC3
CONECT      CAK    4 NAD HAK1 HAK2 HAK3
CONECT      CAB    4 NAD  OAA HAB1 HAB2
CONECT      OAA    2 CAB  HAA
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      HAA    1 OAA
END   
HET    DR0             33
HETNAM     DR0 N-(HYDROXYMETHYL)-N,N-DIMETHYLHEXAN-1-AMINIUM
FORMUL      DR0    C9 H22 N1 O1 1+

RESIDUE   DR1     30
CONECT      C1     3 C2   C17  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   N8   C15
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  C15
CONECT      C15    3 C7   C14  N16
CONECT      N16    3 C15  C17  C18
CONECT      C17    3 C1   C5   N16
CONECT      C18    4 N16 H181 H182 H183
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    DR1             30
HETSYN     DR1 CRYPTOLEPINE
HETNAM     DR1 5-METHYL-5H-INDOLO[3,2-B]QUINOLINE
FORMUL      DR1    C16 H12 N2

RESIDUE   DR2     71
CONECT      OAZ    2 CBV  HAZ
CONECT      CBV    4 OAZ  CBS  CBU  HBV
CONECT      CBS    4 CBV  NAX  CBI  HBS
CONECT      NAX    3 CBS  CBF  HAX
CONECT      CBF    3 NAX  CAB  OAD
CONECT      CAB    4 CBF HAB1 HAB2 HAB3
CONECT      OAD    1 CBF
CONECT      CBI    4 CBS  OAH  OBA  HBI
CONECT      OAH    2 CBI  HAH
CONECT      OBA    2 CBI  CBK
CONECT      CBK    4 OBA  CAV  CBU  HBK
CONECT      CAV    4 CBK  OAG HAV1 HAV2
CONECT      OAG    2 CAV  HAG
CONECT      CBU    4 CBV  CBK  O1'  HBU
CONECT      O1'    2 CBU  C1'
CONECT      C1'    4 O1'  O5'  C2'  H1'
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6'  H6'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  H1
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2'  CBQ
CONECT      CBQ    4 O2'  OBB  CBO  HBQ
CONECT      OBB    2 CBQ  CBH
CONECT      CBH    4 OBB  CAC  CBL  HBH
CONECT      CAC    4 CBH HAC1 HAC2 HAC3
CONECT      CBL    4 CBH  OAI  CBN  HBL
CONECT      OAI    2 CBL  HAI
CONECT      CBN    4 CBL  OAK  CBO  HBN
CONECT      OAK    2 CBN  HAK
CONECT      CBO    4 CBQ  CBN  OAL  HBO
CONECT      OAL    2 CBO  HAL
CONECT      HAZ    1 OAZ
CONECT      HBV    1 CBV
CONECT      HBS    1 CBS
CONECT      HAX    1 NAX
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HBI    1 CBI
CONECT      HAH    1 OAH
CONECT      HBK    1 CBK
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAG    1 OAG
CONECT      HBU    1 CBU
CONECT      H1'    1 C1'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H6'    1 O6'
CONECT      H4'    1 C4'
CONECT      H1     1 O4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      HBQ    1 CBQ
CONECT      HBH    1 CBH
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HBL    1 CBL
CONECT      HAI    1 OAI
CONECT      HBN    1 CBN
CONECT      HAK    1 OAK
CONECT      HBO    1 CBO
CONECT      HAL    1 OAL
END   
HET    DR2             71
HETSYN     DR2 H TYPE II TRISACCHARIDE
HETNAM     DR2 6-DEOXY-ALPHA-L-IDOPYRANOSYL-(1->2)-ALPHA-D-GLUCOPYRANO
HETNAM   2 DR2 SYL-(1->4)-2-(ACETYLAMINO)-2-DEOXY-BETA-L-GULOPYRANOSE
FORMUL      DR2    C20 H35 N1 O15

RESIDUE   DR3     73
CONECT      OAL    2 CBO  HAL
CONECT      CBO    4 OAL  CBN  CBQ  HBO
CONECT      CBN    4 CBO  OAK  CBL  HBN
CONECT      OAK    2 CBN  HAK
CONECT      CBL    4 CBN  OAI  CBH  HBL
CONECT      OAI    2 CBL  HAI
CONECT      CBH    4 CBL  CAC  OBB  HBH
CONECT      CAC    4 CBH HAC1 HAC2 HAC3
CONECT      OBB    2 CBH  CBQ
CONECT      CBQ    4 CBO  OBB  O2'  HBQ
CONECT      O2'    2 CBQ  C2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  H1
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6'  H6'
CONECT      O5'    2 C5'  C1'
CONECT      C1'    4 C2'  O5'  O1'  H1'
CONECT      O1'    2 C1'  CBV
CONECT      CBV    4 O1'  CBU  CBS  HBV
CONECT      CBU    4 CBV  OAE  CBK  HBU
CONECT      OAE    2 CBU  HAE
CONECT      CBK    4 CBU  CAV  OBA  HBK
CONECT      CAV    4 CBK  OAG HAV1 HAV2
CONECT      OAG    2 CAV  HAG
CONECT      OBA    2 CBK  CBI
CONECT      CBI    4 OBA  OAH  CBS  HBI
CONECT      OAH    2 CBI  HAH
CONECT      CBS    4 CBV  CBI  NAX  HBS
CONECT      NAX    3 CBS  CBF  HAX
CONECT      CBF    4 NAX  CAB  OAD  HBF
CONECT      CAB    4 CBF HAB1 HAB2 HAB3
CONECT      OAD    2 CBF  HAD
CONECT      HAL    1 OAL
CONECT      HBO    1 CBO
CONECT      HBN    1 CBN
CONECT      HAK    1 OAK
CONECT      HBL    1 CBL
CONECT      HAI    1 OAI
CONECT      HBH    1 CBH
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HBQ    1 CBQ
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H4'    1 C4'
CONECT      H1     1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H6'    1 O6'
CONECT      H1'    1 C1'
CONECT      HBV    1 CBV
CONECT      HBU    1 CBU
CONECT      HAE    1 OAE
CONECT      HBK    1 CBK
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAG    1 OAG
CONECT      HBI    1 CBI
CONECT      HAH    1 OAH
CONECT      HBS    1 CBS
CONECT      HAX    1 NAX
CONECT      HBF    1 CBF
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAD    1 OAD
END   
HET    DR3             73
HETSYN     DR3 H TYPE I TRISACCHARIDE
HETNAM     DR3 6-DEOXY-ALPHA-L-GLUCOPYRANOSYL-(1->2)-BETA-D-GULOPYRANO
HETNAM   2 DR3 SYL-(1->3)-2-DEOXY-2-[(1-HYDROXYETHYL)AMINO]-ALPHA-L-TA
HETNAM   3 DR3 LOPYRANOSE
FORMUL      DR3    C20 H37 N1 O15

RESIDUE   DR4     54
CONECT      CAA    4 OAP HAA1 HAA2 HAA3
CONECT      OAP    2 CAA  CAS
CONECT      CAS    3 OAP  OAB  CAO
CONECT      OAB    1 CAS
CONECT      CAO    4 CAS  CAL HAO1 HAO2
CONECT      CAL    4 CAO  CAJ HAL1 HAL2
CONECT      CAJ    4 CAL  CAH HAJ1 HAJ2
CONECT      CAH    4 CAJ  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAI HAG1 HAG2
CONECT      CAI    4 CAG  CAK HAI1 HAI2
CONECT      CAK    4 CAI  CAM HAK1 HAK2
CONECT      CAM    4 CAK  O1  HAM1 HAM2
CONECT      O1     2 CAM  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    DR4             54
HETSYN     DR4 GALACTOSE GREASE
HETNAM     DR4 METHYL 9-(BETA-D-TALOPYRANOSYLOXY)NONANOATE
FORMUL      DR4    C16 H30 O8

RESIDUE   DR5     48
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   CAX
CONECT      CAX    4 O1   CAS  CAU  HAX
CONECT      CAS    4 CAX  OAH  CAR  HAS
CONECT      OAH    2 CAS  HAH
CONECT      CAR    4 CAS  OAG  CAV  HAR
CONECT      OAG    2 CAR  HAG
CONECT      CAV    4 CAR  OAK  OAM  HAV
CONECT      OAK    2 CAV  CAA
CONECT      CAA    4 OAK HAA1 HAA2 HAA3
CONECT      OAM    2 CAV  CAU
CONECT      CAU    4 CAX  OAM  CAJ  HAU
CONECT      CAJ    4 CAU  OAC HAJ1 HAJ2
CONECT      OAC    2 CAJ  HAC
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      HAX    1 CAX
CONECT      HAS    1 CAS
CONECT      HAH    1 OAH
CONECT      HAR    1 CAR
CONECT      HAG    1 OAG
CONECT      HAV    1 CAV
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAU    1 CAU
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAC    1 OAC
END   
HET    DR5             48
HETSYN     DR5 BETA-METHYLLACTOSIDE
HETNAM     DR5 METHYL 4-O-L-GLUCOPYRANOSYL-ALPHA-L-RIBO-HEXOPYRANOSIDE
FORMUL      DR5    C13 H24 O11

RESIDUE   DR6    247
CONECT      CAA    4 CAT  HA1  HA2  HA3
CONECT      CAT    4 CAA  CAS  CAZ  CAU
CONECT      CAS    4 CAT  H1S  H2S H3SA
CONECT      CAZ    4 CAT H1ZA H2ZA  H3Z
CONECT      CAU    4 CAT  CAV H1UA H2UA
CONECT      CAV    4 CAU  CAB  CBA  CAW
CONECT      CAB    4 CAV  H1B  H2B  H3B
CONECT      CBA    4 CAV  HB1  HB2  HB3
CONECT      CAW    3 CAV  CAX  CAC
CONECT      CAX    3 CAW  CAY H1XA
CONECT      CAY    3 CAX  CAE  H1Y
CONECT      CAC    3 CAW  CAD  H1C
CONECT      CAD    3 CAC  CAE  H1D
CONECT      CAE    3 CAY  CAD  OAF
CONECT      OAF    2 CAE  CAG
CONECT      CAG    4 OAF  CAH  H1G  H2G
CONECT      CAH    4 CAG  OAI  H1   H2
CONECT      OAI    2 CAH  CAJ
CONECT      CAJ    4 OAI  CAK  H1J  H2J
CONECT      CAK    4 CAJ  OAL  HK  H2KA
CONECT      OAL    2 CAK  CAM
CONECT      CAM    4 OAL  CAN  H1M  H2M
CONECT      CAN    4 CAM  OAO H1NA H2NA
CONECT      OAO    2 CAN  CAP
CONECT      CAP    4 OAO  CAQ  H1P  H2P
CONECT      CAQ    4 CAP  OAR H1QA H2QA
CONECT      OAR    2 CAQ  CA1
CONECT      CA1    4 OAR  CA2  H11  H12
CONECT      CA2    4 CA1  OA3  H21  H22
CONECT      OA3    2 CA2  CA4
CONECT      CA4    4 OA3  CA5  H14  H24
CONECT      CA5    4 CA4  OA6  H15  H25
CONECT      OA6    2 CA5  CA7
CONECT      CA7    4 OA6  CA8  H17  H27
CONECT      CA8    4 CA7  OBA  H18  H28
CONECT      OBA    2 CA8  CBB
CONECT      CBB    4 OBA  CBC  HAB  HBB
CONECT      CBC    4 CBB  OBD  HAC  HBC
CONECT      OBD    2 CBC  CBE
CONECT      CBE    4 OBD  CBF  H1E  H2E
CONECT      CBF    4 CBE  OBG  H1F  H2F
CONECT      OBG    2 CBF  CBH
CONECT      CBH    4 OBG  CBI  H1H  H2H
CONECT      CBI    4 CBH  OBJ  H1I  H2I
CONECT      OBJ    2 CBI  CBK
CONECT      CBK    4 OBJ  CBL  H1K  H2K
CONECT      CBL    4 CBK  OBM  H1L  H2L
CONECT      OBM    2 CBL  CBN
CONECT      CBN    4 OBM  CBO  H1N  H2N
CONECT      CBO    4 CBN  OBP  H1O  H2O
CONECT      OBP    2 CBO  CBQ
CONECT      CBQ    4 OBP  CBR  H1Q  H2Q
CONECT      CBR    4 CBQ  OBS  H1R  H2R
CONECT      OBS    2 CBR  CBT
CONECT      CBT    4 OBS  CBU  H1T  H2T
CONECT      CBU    4 CBT  OBV  H1U  H2U
CONECT      OBV    2 CBU  CBW
CONECT      CBW    4 OBV  CBX  H1W  H2W
CONECT      CBX    4 CBW  OBY  H1X  H2X
CONECT      OBY    2 CBX  CBZ
CONECT      CBZ    4 OBY  CCA  H1Z  H2Z
CONECT      CCA    4 CBZ  OCB  H4A  H5A
CONECT      OCB    2 CCA  CCC
CONECT      CCC    4 OCB  CCD  HC4  HC5
CONECT      CCD    4 CCC  OCE  H4D  H5D
CONECT      OCE    2 CCD  CCF
CONECT      CCF    4 OCE  CCG  H3F  H4F
CONECT      CCG    4 CCF  OCH  H3G  H4G
CONECT      OCH    2 CCG  CCI
CONECT      CCI    4 OCH  CCJ  H3I  H4I
CONECT      CCJ    4 CCI  OCK  H3J  H4J
CONECT      OCK    2 CCJ  CCL
CONECT      CCL    4 OCK  CCM  H3L  H4L
CONECT      CCM    4 CCL  OCN  H3M  H4M
CONECT      OCN    2 CCM  CCO
CONECT      CCO    4 OCN  CCP  H3O  H4O
CONECT      CCP    4 CCO  OCQ  H3P  H4P
CONECT      OCQ    2 CCP  CCR
CONECT      CCR    4 OCQ  CCS  H3R  H4R
CONECT      CCS    4 CCR  OCT  H3S  H4S
CONECT      OCT    2 CCS  CCU
CONECT      CCU    4 OCT  CCV  H3U  H4U
CONECT      CCV    4 CCU  OCW  H3V  H4V
CONECT      OCW    2 CCV  CCX
CONECT      CCX    4 OCW  CCY  H3X  H3Y
CONECT      CCY    4 CCX  OCZ HCY1 HCY2
CONECT      OCZ    2 CCY  CDA
CONECT      CDA    4 OCZ  CDB  H6A  H6B
CONECT      CDB    4 CDA  ODC HDA1 HDA2
CONECT      ODC    2 CDB  CDD
CONECT      CDD    4 ODC  CDE HDB1 HDB2
CONECT      CDE    4 CDD  ODF HDC1 HDC2
CONECT      ODF    2 CDE  CDG
CONECT      CDG    4 ODF  CDH HDD1 HDD2
CONECT      CDH    4 CDG  ODI HZH1 HZH2
CONECT      ODI    2 CDH  CDJ
CONECT      CDJ    4 ODI  CDK HDE1 HDE2
CONECT      CDK    4 CDJ  ODL HDF1 HDF2
CONECT      ODL    2 CDK  CDM
CONECT      CDM    4 ODL  CDN HDG1 HDG2
CONECT      CDN    4 CDM  ODO HDH1 HDH2
CONECT      ODO    2 CDN  CDP
CONECT      CDP    4 ODO  CDQ HDI1 HDI2
CONECT      CDQ    4 CDP  ODR HDJ1 HDJ2
CONECT      ODR    2 CDQ HDK1
CONECT      HA1    1 CAA
CONECT      HA2    1 CAA
CONECT      HA3    1 CAA
CONECT      H1S    1 CAS
CONECT      H2S    1 CAS
CONECT     H3SA    1 CAS
CONECT     H1ZA    1 CAZ
CONECT     H2ZA    1 CAZ
CONECT      H3Z    1 CAZ
CONECT     H1UA    1 CAU
CONECT     H2UA    1 CAU
CONECT      H1B    1 CAB
CONECT      H2B    1 CAB
CONECT      H3B    1 CAB
CONECT      HB1    1 CBA
CONECT      HB2    1 CBA
CONECT      HB3    1 CBA
CONECT     H1XA    1 CAX
CONECT      H1Y    1 CAY
CONECT      H1C    1 CAC
CONECT      H1D    1 CAD
CONECT      H1G    1 CAG
CONECT      H2G    1 CAG
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H1J    1 CAJ
CONECT      H2J    1 CAJ
CONECT      HK     1 CAK
CONECT     H2KA    1 CAK
CONECT      H1M    1 CAM
CONECT      H2M    1 CAM
CONECT     H1NA    1 CAN
CONECT     H2NA    1 CAN
CONECT      H1P    1 CAP
CONECT      H2P    1 CAP
CONECT     H1QA    1 CAQ
CONECT     H2QA    1 CAQ
CONECT      H11    1 CA1
CONECT      H12    1 CA1
CONECT      H21    1 CA2
CONECT      H22    1 CA2
CONECT      H14    1 CA4
CONECT      H24    1 CA4
CONECT      H15    1 CA5
CONECT      H25    1 CA5
CONECT      H17    1 CA7
CONECT      H27    1 CA7
CONECT      H18    1 CA8
CONECT      H28    1 CA8
CONECT      HAB    1 CBB
CONECT      HBB    1 CBB
CONECT      HAC    1 CBC
CONECT      HBC    1 CBC
CONECT      H1E    1 CBE
CONECT      H2E    1 CBE
CONECT      H1F    1 CBF
CONECT      H2F    1 CBF
CONECT      H1H    1 CBH
CONECT      H2H    1 CBH
CONECT      H1I    1 CBI
CONECT      H2I    1 CBI
CONECT      H1K    1 CBK
CONECT      H2K    1 CBK
CONECT      H1L    1 CBL
CONECT      H2L    1 CBL
CONECT      H1N    1 CBN
CONECT      H2N    1 CBN
CONECT      H1O    1 CBO
CONECT      H2O    1 CBO
CONECT      H1Q    1 CBQ
CONECT      H2Q    1 CBQ
CONECT      H1R    1 CBR
CONECT      H2R    1 CBR
CONECT      H1T    1 CBT
CONECT      H2T    1 CBT
CONECT      H1U    1 CBU
CONECT      H2U    1 CBU
CONECT      H1W    1 CBW
CONECT      H2W    1 CBW
CONECT      H1X    1 CBX
CONECT      H2X    1 CBX
CONECT      H1Z    1 CBZ
CONECT      H2Z    1 CBZ
CONECT      H4A    1 CCA
CONECT      H5A    1 CCA
CONECT      HC4    1 CCC
CONECT      HC5    1 CCC
CONECT      H4D    1 CCD
CONECT      H5D    1 CCD
CONECT      H3F    1 CCF
CONECT      H4F    1 CCF
CONECT      H3G    1 CCG
CONECT      H4G    1 CCG
CONECT      H3I    1 CCI
CONECT      H4I    1 CCI
CONECT      H3J    1 CCJ
CONECT      H4J    1 CCJ
CONECT      H3L    1 CCL
CONECT      H4L    1 CCL
CONECT      H3M    1 CCM
CONECT      H4M    1 CCM
CONECT      H3O    1 CCO
CONECT      H4O    1 CCO
CONECT      H3P    1 CCP
CONECT      H4P    1 CCP
CONECT      H3R    1 CCR
CONECT      H4R    1 CCR
CONECT      H3S    1 CCS
CONECT      H4S    1 CCS
CONECT      H3U    1 CCU
CONECT      H4U    1 CCU
CONECT      H3V    1 CCV
CONECT      H4V    1 CCV
CONECT      H3X    1 CCX
CONECT      H3Y    1 CCX
CONECT     HCY1    1 CCY
CONECT     HCY2    1 CCY
CONECT      H6A    1 CDA
CONECT      H6B    1 CDA
CONECT     HDA1    1 CDB
CONECT     HDA2    1 CDB
CONECT     HDB1    1 CDD
CONECT     HDB2    1 CDD
CONECT     HDC1    1 CDE
CONECT     HDC2    1 CDE
CONECT     HDD1    1 CDG
CONECT     HDD2    1 CDG
CONECT     HZH1    1 CDH
CONECT     HZH2    1 CDH
CONECT     HDE1    1 CDJ
CONECT     HDE2    1 CDJ
CONECT     HDF1    1 CDK
CONECT     HDF2    1 CDK
CONECT     HDG1    1 CDM
CONECT     HDG2    1 CDM
CONECT     HDH1    1 CDN
CONECT     HDH2    1 CDN
CONECT     HDI1    1 CDP
CONECT     HDI2    1 CDP
CONECT     HDJ1    1 CDQ
CONECT     HDJ2    1 CDQ
CONECT     HDK1    1 ODR
END   
HET    DR6            247
HETSYN     DR6 OCTYLPHENOXYPOLYETHOXYETHANOL, ALKYLPHENOL-HYDROXYPOLYO
HETSYN   2 DR6 XYETHEYLENE, TRITON X-305, ANAPOE-305
HETNAM     DR6 ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDR
HETNAM   2 DR6 OXY-POLY(OXY-1,2-ETHANEDIYL)
FORMUL      DR6    C74 H142 O31

RESIDUE   DR7    103
CONECT      CAA    4 OBI HAA1 HAA2 HAA3
CONECT      OBI    2 CAA  CBK
CONECT      CBK    3 OBI  OAI  N
CONECT      OAI    1 CBK
CONECT      N      3 CBK  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAE  CG2  CG1
CONECT      CAE    4 CB  HAE1 HAE2 HAE3
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      C      3 CA   O    NBG
CONECT      O      1 C
CONECT      NBG    3 C    CBT  HBG
CONECT      CBT    4 NBG  CBA  CBS  HBT
CONECT      CBA    4 CBT  CBO HBA1 HBA2
CONECT      CBO    3 CBA  CAT  CAU
CONECT      CAT    3 CBO  CAP  HAT
CONECT      CAP    3 CAT  CAN  HAP
CONECT      CAN    3 CAP  CAQ  HAN
CONECT      CAQ    3 CAN  CAU  HAQ
CONECT      CAU    3 CBO  CAQ  HAU
CONECT      CBS    4 CBT  OAM  CBC  HBS
CONECT      OAM    2 CBS  HAM
CONECT      CBC    4 CBS  NBW HBC1 HBC2
CONECT      NBW    3 CBC  NBH  CBB
CONECT      NBH    3 NBW  CBN  HBH
CONECT      CBN    3 NBH  OAL  CBV
CONECT      OAL    1 CBN
CONECT      CBV    4 CBN  CBY  NBF  HBV
CONECT      CBY    4 CBV  CAH  CAF  CAG
CONECT      CAH    4 CBY HAH1 HAH2 HAH3
CONECT      CAF    4 CBY HAF1 HAF2 HAF3
CONECT      CAG    4 CBY HAG1 HAG2 HAG3
CONECT      NBF    3 CBV  CBL  HBF
CONECT      CBL    3 NBF  OAJ  OBJ
CONECT      OAJ    1 CBL
CONECT      OBJ    2 CBL  CAB
CONECT      CAB    4 OBJ HAB1 HAB2 HAB3
CONECT      CBB    4 NBW  CBP HBB1 HBB2
CONECT      CBP    3 CBB  CAW  CAX
CONECT      CAW    3 CBP  CAY  HAW
CONECT      CAY    3 CAW  CBQ  HAY
CONECT      CAX    3 CBP  CAZ  HAX
CONECT      CAZ    3 CAX  CBQ  HAZ
CONECT      CBQ    3 CAY  CAZ  CBR
CONECT      CBR    3 CBQ  CAV  NBD
CONECT      CAV    3 CBR  CAR  HAV
CONECT      CAR    3 CAV  CAO  HAR
CONECT      CAO    3 CAR  CAS  HAO
CONECT      CAS    3 CAO  NBD  HAS
CONECT      NBD    2 CBR  CAS
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HBG    1 NBG
CONECT      HBT    1 CBT
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      HAT    1 CAT
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT      HAU    1 CAU
CONECT      HBS    1 CBS
CONECT      HAM    1 OAM
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HBH    1 NBH
CONECT      HBV    1 CBV
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT      HBF    1 NBF
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAW    1 CAW
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT      HAZ    1 CAZ
CONECT      HAV    1 CAV
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
CONECT      HAS    1 CAS
END   
HET    DR7            103
HETSYN     DR7 ATAZANAVIR; METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TER
HETSYN   2 DR7 T-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL
HETSYN   3 DR7 )-13-OXA-3,7,8,11-TETRAAZATETRADEC-1-YL]CARBAMATE
HETNAM     DR7 (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,
HETNAM   2 DR7 11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]MET
HETNAM   3 DR7 HYL]-2,5,6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL
HETNAM   4 DR7  ESTER
FORMUL      DR7    C38 H52 N6 O7

RESIDUE   DR8     23
CONECT      CAJ    4 CAI HAJ1 HAJ2 HAJ3
CONECT      CAI    2 CAJ  CAH
CONECT      CAH    2 CAI  CAG
CONECT      CAG    2 CAH  CAF
CONECT      CAF    2 CAG  CAE
CONECT      CAE    2 CAF  CAD
CONECT      CAD    2 CAE  NAC
CONECT      NAC    4 CAD  CAK  CAA  CAB
CONECT      CAK    4 NAC HAK1 HAK2 HAK3
CONECT      CAA    4 NAC HAA1 HAA2 HAA3
CONECT      CAB    4 NAC HAB1 HAB2 HAB3
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
END   
HET    DR8             23
HETNAM     DR8 N,N,N-TRIMETHYLHEPTA-1,3,5-TRIYN-1-AMINIUM
FORMUL      DR8    C10 H12 N1 1+

RESIDUE   DR9    126
CONECT      CBX    4 CBV HBX1 HBX2 HBX3
CONECT      CBV    4 CBX  CBS HBV1 HBV2
CONECT      CBS    4 CBV  CBH HBS1 HBS2
CONECT      CBH    4 CBS  CAQ HBH1 HBH2
CONECT      CAQ    4 CBH  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAO HAP1 HAP2
CONECT      CAO    4 CAP  CAN HAO1 HAO2
CONECT      CAN    4 CAO  CAM HAN1 HAN2
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAK    4 CAL  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  CAH HAI1 HAI2
CONECT      CAH    4 CAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAD HAE1 HAE2
CONECT      CAD    3 CAE  OAA  OAC
CONECT      OAA    1 CAD
CONECT      OAC    2 CAD  CAB
CONECT      CAB    4 OAC  CBE HAB1 HAB2
CONECT      CBE    4 CAB  CBK  OBD  HBE
CONECT      CBK    4 CBE  OBL HBK1 HBK2
CONECT      OBL    2 CBK  PBM
CONECT      PBM    4 OBL  OBU  OBF  OBN
CONECT      OBU    1 PBM
CONECT      OBF    2 PBM  HBF
CONECT      OBN    2 PBM  CBO
CONECT      CBO    4 OBN  CBP HBO1 HBO2
CONECT      CBP    4 CBO  OBG  CBQ  HBP
CONECT      OBG    2 CBP  HBG
CONECT      CBQ    4 CBP  OBR HBQ1 HBQ2
CONECT      OBR    2 CBQ  HBR
CONECT      OBD    2 CBE  CBC
CONECT      CBC    3 OBD  OBJ  CBB
CONECT      OBJ    1 CBC
CONECT      CBB    4 CBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAZ HBA1 HBA2
CONECT      CAZ    4 CBA  CAY HAZ1 HAZ2
CONECT      CAY    4 CAZ  CAX HAY1 HAY2
CONECT      CAX    4 CAY  CAW HAX1 HAX2
CONECT      CAW    4 CAX  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CAU HAV1 HAV2
CONECT      CAU    3 CAV  CAT  HAU
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    4 CAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CBI HAR1 HAR2
CONECT      CBI    4 CAR  CBT HBI1 HBI2
CONECT      CBT    4 CBI  CBW HBT1 HBT2
CONECT      CBW    4 CBT  CBY HBW1 HBW2
CONECT      CBY    4 CBW HBY1 HBY2 HBY3
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBX3    1 CBX
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      HBE    1 CBE
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
xxCONECT      HBF    1 OBF
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT      HBP    1 CBP
CONECT      HBG    1 OBG
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT      HBR    1 OBR
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT     HBY3    1 CBY
END   
HET    DR9            126
HETSYN     DR9 (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH
HETSYN   2 DR9 ORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADE
HETSYN   3 DR9 C-9-ENOATE
HETNAM     DR9 1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL 
HETNAM   2 DR9 GLYCEROL
FORMUL      DR9    C40 H75 O10 P1

RESIDUE   DRA    106
CONECT      O4     2 C4   HO4
CONECT      C4     3 O4   C3   C16
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C16    3 C4   C15  C5
CONECT      C15    3 C16  C1   C12
CONECT      C1     3 C2   C15  H1
CONECT      C5     3 C16  O5   C17
CONECT      O5     1 C5
CONECT      C17    3 C5   C18  C6
CONECT      C18    3 C17  C12  C11
CONECT      C12    3 C15  C18  O12
CONECT      O12    1 C12
CONECT      C6     3 C17  O6   C20
CONECT      O6     2 C6   HO6
CONECT      C20    3 C6   C19  C7
CONECT      C19    3 C20  C11  C10
CONECT      C11    3 C18  C19  H11
CONECT      C10    4 C19  O10  C9   H10
CONECT      O10    2 C10  HO0
CONECT      C9     4 C10  O9   C13  C8
CONECT      O9     2 C9   HO9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C20  C8   O7   H7
CONECT      O7     2 C7   C1'
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3'  C7'  C8'
CONECT      C7'    4 N3' H7'1 H7'2 H7'3
CONECT      C8'    4 N3' H8'1 H8'2 H8'3
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      O4'    2 C4'  C31
CONECT      C31    4 O4'  C32  O11  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  O16  C35  H33
CONECT      O16    2 C33 HO16
CONECT      O11    2 C31  C34
CONECT      C34    4 O11  C36  C35  H34
CONECT      C36    4 C34 H361 H362 H363
CONECT      C35    4 C33  C34  O13  H35
CONECT      O13    2 C35  C37
CONECT      C37    4 O13  O14  C38  H37
CONECT      O14    2 C37  C39
CONECT      C39    4 O14  C41  C42  H39
CONECT      C41    4 C39 H411 H412 H413
CONECT      C38    4 C37  C40 H381 H382
CONECT      C40    4 C38  C42 H401 H402
CONECT      C42    3 C39  C40  O15
CONECT      O15    1 C42
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HO0    1 O10
CONECT      HO9    1 O9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H4'    1 C4'
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     HO16    1 O16
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
END   
HET    DRA            106
HETNAM     DRA 11-DEOXY-BETA-RHODOMYCIN
FORMUL      DRA    C40 H51 N1 O14

RESIDUE   DRB    116
CONECT      N2     3 RU   C3   C7
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    3 RU   C8   C12
CONECT      N14    3 RU   C15  C19
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C38
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 N14  C18  C20
CONECT      C20    3 C19  C21  N25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C39
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  N25  H24
CONECT      N25    3 RU   C20  C24
CONECT      N26    3 RU   C27  C31
CONECT      C27    3 N26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  H36
CONECT      N37    3 RU   C32  C36
CONECT      C38    4 C17 H383 H382 H381
CONECT      C39    4 C22  C40 H392 H391
CONECT      C40    4 C39  C41 H402 H401
CONECT      C41    4 C40  C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43  C45 H442 H441
CONECT      C45    4 C44  C46 H452 H451
CONECT      C46    4 C45  C48 H462 H461
CONECT      O47    1 C48
CONECT      C48    3 C46  O47  N49
CONECT      N49    3 C48  C53  H49
CONECT      C50    4 C51  C57  C58  H50
CONECT      C51    4 C50  C52 H512 H511
CONECT      C52    4 C51  C53  C59  H52
CONECT      C53    4 N49  C52  C54  H53
CONECT      C54    4 C53  C55  C58  H54
CONECT      C55    4 C54  C56 H552 H551
CONECT      C56    4 C55  C57  C59  H56
CONECT      C57    4 C50  C56 H572 H571
CONECT      C58    4 C50  C54 H582 H581
CONECT      C59    4 C52  C56 H592 H591
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H383    1 C38
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT      H49    1 N49
CONECT      H50    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT      H56    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT     H582    1 C58
CONECT     H581    1 C58
CONECT     H592    1 C59
CONECT     H591    1 C59
END   
HET    DRB            116
HETNAM     DRB DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C
HETNAM   2 DRB 9-ADAMANTANE RUTHENIUM (II)
FORMUL      DRB    C50 H57 N7 O1 Ru1 2+

RESIDUE   DRC     48
CONECT      O24    2 C21  C23
CONECT      C20    4 C21  N19 H201 H202
CONECT      C21    4 O24  C20 H211 H212
CONECT      C22    4 C23  N19 H221 H222
CONECT      C23    4 O24  C22 H231 H232
CONECT      N19    3 C20  C22  C18
CONECT      C18    4 N19  C17 H181 H182
CONECT      C17    4 C18  N16 H171 H172
CONECT      N16    3 C17  C15  H16
CONECT      C15    3 N16  O15  C4
CONECT      O15    1 C15
CONECT      N9     3 C9  HN91 HN92
CONECT      C4     3 C15  C3   C12
CONECT      C3     3 C4   C2   HC3
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C2   C11  HC1
CONECT      C11    3 C1   C12  C9
CONECT      C12    3 C4   C11  N10
CONECT      C9     3 N9   C11  C13
CONECT      C13    3 C9   C14  C8
CONECT      C14    3 C13  N10  C5
CONECT      N10    2 C12  C14
CONECT      C8     3 C13  C7   HC8
CONECT      C7     3 C8   C6   HC7
CONECT      C6     3 C7   C5   HC6
CONECT      C5     3 C14  C6   HC5
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 N16
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      HC3    1 C3
CONECT      HC2    1 C2
CONECT      HC1    1 C1
CONECT      HC8    1 C8
CONECT      HC7    1 C7
CONECT      HC6    1 C6
CONECT      HC5    1 C5
END   
HET    DRC             48
HETNAM     DRC 9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-ACRIDINECARBOXAMID
HETNAM   2 DRC E
FORMUL      DRC    C20 H22 N4 O2

RESIDUE   DRE     44
CONECT      NAA    3 CAB HAA1 HAA2
CONECT      CAB    4 NAA  CAC HAB1 HAB2
CONECT      CAC    4 CAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  NAH HAG1 HAG2
CONECT      NAH    3 CAG  CAI  HAH
CONECT      CAI    4 NAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  NAO HAN1 HAN2
CONECT      NAO    3 CAN HAO1 HAO2
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAH    1 NAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 NAO
CONECT     HAO2    1 NAO
END   
HET    DRE             44
HETSYN     DRE BIS(HEXAMETHYLENE)TRIAMINE
HETNAM     DRE N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE
FORMUL      DRE    C12 H29 N3

RESIDUE   DRF     56
CONECT      O45    2 C44  H45
CONECT      C44    3 O45  O55  C41
CONECT      O55    1 C44
CONECT      C41    4 C44  O46  C40  H41
CONECT      O46    2 C41  C48
CONECT      C48    4 O46  C49 H481 H482
CONECT      C49    4 C48 H491 H492 H493
CONECT      C40    4 C41  C33 H401 H402
CONECT      C33    3 C40  C34  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C30  H35
CONECT      C30    3 C35  O27  C31
CONECT      O27    2 C30  C24
CONECT      C24    4 O27  C23 H241 H242
CONECT      C23    4 C24  N22 H231 H232
CONECT      N22    3 C23  C11  C3
CONECT      C11    3 N22  C16  C12
CONECT      C16    3 C11  O21  C15
CONECT      O21    2 C16  C4
CONECT      C4     3 O21  C3   C5
CONECT      C3     3 N22  C4   C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C33  C31  H32
CONECT      H45    1 O45
CONECT      H41    1 C41
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    DRF             56
HETSYN     DRF RAGAGLITAZAR
HETNAM     DRF (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHEN
HETNAM   2 DRF YL}PROPANOIC ACID
FORMUL      DRF    C25 H25 N1 O5

RESIDUE   DRG     26
CONECT      C4     3 C14  C3   HC4
CONECT      C14    3 C4   C5   C13
CONECT      C5     4 C14  C6  HC51 HC52
CONECT      C6     4 C5   C11 HC61 HC62
CONECT      C11    3 C6   C7   C12
CONECT      C7     3 C11  C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C12 H10C
CONECT      C12    3 C11  C10  C13
CONECT      C13    3 C14  C12  N1
CONECT      N1     2 C13  N2
CONECT      N2     2 N1   C3
CONECT      C3     3 C4   N2   N3
CONECT      N3     3 C3  HN31 HN32
CONECT      HC4    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H10C    1 C10
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    DRG             26
HETNAM     DRG 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
FORMUL      DRG    C12 H11 N3

RESIDUE   DRH     69
CONECT      CAB    4 CAO HAB1 HAB2 HAB3
CONECT      CAO    4 CAB  CBG HAO1 HAO2
CONECT      CBG    4 CAO  CAZ  CAC  OAX
CONECT      CAZ    3 CBG  OAE  OAD
CONECT      OAE    2 CAZ HOAE
CONECT      OAD    1 CAZ
CONECT      CAC    4 CBG HAC1 HAC2 HAC3
CONECT      OAX    2 CBG  CBB
CONECT      CBB    3 OAX  CAK  CAJ
CONECT      CAK    3 CBB  CAI  HAK
CONECT      CAI    3 CAK  CBA  HAI
CONECT      CAJ    3 CBB  CAH  HAJ
CONECT      CAH    3 CAJ  CBA  HAH
CONECT      CBA    3 CAI  CAH  CAT
CONECT      CAT    4 CBA  CAV HAT1 HAT2
CONECT      CAV    4 CAT  NBF HAV1 HAV2
CONECT      NBF    3 CAV  CAU  CBC
CONECT      CAU    4 NBF  CAS HAU1 HAU2
CONECT      CAS    4 CAU  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAN HAP1 HAP2
CONECT      CAN    4 CAP  CAA HAN1 HAN2
CONECT      CAA    4 CAN HAA1 HAA2 HAA3
CONECT      CBC    3 NBF  OAY  NAW
CONECT      OAY    2 CBC  CBE
CONECT      CBE    3 OAY  CAM  CBD
CONECT      CAM    3 CBE  CAG  HAM
CONECT      CAG    3 CAM  CAF  HAG
CONECT      CAF    3 CAG  CAL  HAF
CONECT      CAL    3 CAF  CBD  HAL
CONECT      CBD    3 CBE  CAL  NAW
CONECT      NAW    2 CBC  CBD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
xxCONECT     HOAE    1 OAE
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
END   
HET    DRH             69
HETNAM     DRH (2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PH
HETNAM   2 DRH ENOXY)-2-METHYLBUTANOIC ACID
FORMUL      DRH    C27 H36 N2 O4

RESIDUE   DRI     25
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C5     4 C4   O5   C6   H5
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   CME
CONECT      CME    4 O4   H41  H42  H43
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H41    1 CME
CONECT      H42    1 CME
CONECT      H43    1 CME
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    DRI             25
HETSYN     DRI 4-O-METHYL-2,6-DIDEOXY-BETA-D-MANNOSE
HETNAM     DRI 4-O-METHYL-2,6-DIDEOXY-BETA-D-GLUCOSE
FORMUL      DRI    C7 H14 O4

RESIDUE   DRJ     69
CONECT      CAB    4 CAO HAB1 HAB2 HAB3
CONECT      CAO    4 CAB  CBG HAO1 HAO2
CONECT      CBG    4 CAO  CAZ  CAC  OAX
CONECT      CAZ    3 CBG  OAE  OAD
CONECT      OAE    2 CAZ HOAE
CONECT      OAD    1 CAZ
CONECT      CAC    4 CBG HAC1 HAC2 HAC3
CONECT      OAX    2 CBG  CBB
CONECT      CBB    3 OAX  CAK  CAJ
CONECT      CAK    3 CBB  CAI  HAK
CONECT      CAI    3 CAK  CBA  HAI
CONECT      CAJ    3 CBB  CAH  HAJ
CONECT      CAH    3 CAJ  CBA  HAH
CONECT      CBA    3 CAI  CAH  CAT
CONECT      CAT    4 CBA  CAV HAT1 HAT2
CONECT      CAV    4 CAT  NBF HAV1 HAV2
CONECT      NBF    3 CAV  CAU  CBC
CONECT      CAU    4 NBF  CAS HAU1 HAU2
CONECT      CAS    4 CAU  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAN HAP1 HAP2
CONECT      CAN    4 CAP  CAA HAN1 HAN2
CONECT      CAA    4 CAN HAA1 HAA2 HAA3
CONECT      CBC    3 NBF  OAY  NAW
CONECT      OAY    2 CBC  CBE
CONECT      CBE    3 OAY  CAM  CBD
CONECT      CAM    3 CBE  CAG  HAM
CONECT      CAG    3 CAM  CAF  HAG
CONECT      CAF    3 CAG  CAL  HAF
CONECT      CAL    3 CAF  CBD  HAL
CONECT      CBD    3 CBE  CAL  NAW
CONECT      NAW    2 CBC  CBD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
xxCONECT     HOAE    1 OAE
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
END   
HET    DRJ             69
HETNAM     DRJ (2R)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PH
HETNAM   2 DRJ ENOXY)-2-METHYLBUTANOIC ACID
FORMUL      DRJ    C27 H36 N2 O4

RESIDUE   DRM     34
CONECT      OP2    2 P   HOP2
CONECT      P      4 OP2  OP1  OP3  C6'
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      C6'    4 P    O5' H6'1 H6'2
CONECT      O5'    2 C6'  C5'
CONECT      C5'    4 O5'  C4'  C1'  H5'
CONECT      C4'    4 C5'  C3' H4'1 H4'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C5'  C2'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H5'    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 N3
END   
HET    DRM             34
HETSYN     DRM 1-TRANS-(2-PHOSPHONOMETHOXYCYCLOPENTYL)URACIL, PMCP-U
HETNAM     DRM {[(1R,2S)-2-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)CY
HETNAM   2 DRM CLOPENTYL]OXY}METHYLPHOSPHONIC ACID
FORMUL      DRM    C10 H15 N2 O6 P1

RESIDUE   DRP     32
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    DRP             32
HETNAM     DRP 2-DEOXYRIBOFURANOSYL-PYRIDINE-5'-MONOPHOSPHATE
FORMUL      DRP    C10 H14 N1 O6 P1

RESIDUE   DRQ     54
CONECT      CAX    4 CAW HAX1 HAX2 HAX3
CONECT      CAW    4 CAX  CAV HAW1 HAW2
CONECT      CAV    3 CAW  CAU  HAV
CONECT      CAU    3 CAV  CAC  HAU
CONECT      CAC    3 CAU  CAD  CAA
CONECT      CAD    3 CAC  CAT  HAD
CONECT      CAT    3 CAD  CAS  CAF
CONECT      CAS    4 CAT  CAR  CAI  HAS
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAO HAQ1 HAQ2
CONECT      CAO    4 CAQ  CAP  CAM  CAJ
CONECT      CAP    4 CAO HAP1 HAP2 HAP3
CONECT      CAM    4 CAO  OAN  CAL  HAM
CONECT      OAN    2 CAM HOAN
CONECT      CAL    4 CAM  CAK HAL1 HAL2
CONECT      CAK    4 CAL  CAJ HAK1 HAK2
CONECT      CAJ    4 CAO  CAK  CAI  HAJ
CONECT      CAI    4 CAS  CAJ  CAH  HAI
CONECT      CAH    4 CAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAF HAG1 HAG2
CONECT      CAF    3 CAT  CAG  CAE
CONECT      CAE    3 CAF  CAA  HAE
CONECT      CAA    3 CAC  CAE  OAB
CONECT      OAB    2 CAA HOAB
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HAV    1 CAV
CONECT      HAU    1 CAU
CONECT      HAD    1 CAD
CONECT      HAS    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAP3    1 CAP
CONECT      HAM    1 CAM
CONECT     HOAN    1 OAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAE    1 CAE
CONECT     HOAB    1 OAB
END   
HET    DRQ             54
HETNAM     DRQ (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,
HETNAM   2 DRQ 5(10)-TRIENE-3,17-DIOL
FORMUL      DRQ    C22 H30 O2

RESIDUE   DRT     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    DRT             36
HETNAM     DRT 2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE
FORMUL      DRT    C10 H15 N2 O8 P1

RESIDUE   DRU     71
CONECT      N2     3 RU   C3   C7
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     4 N2   C6   C8   H77
CONECT      C8     4 C7   C9   N13  H88
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 RU   C8   C12
CONECT      N26    3 RU   C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 N26  C30  C32 H331
CONECT      C32    4 C31  C33  N37 H332
CONECT      C33    4 C32  C34 H33A H33B
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 RU   C32  C36
CONECT      CG     4 CD2  ND1  HG1  HG2
CONECT      CD2    4 CG   NE2 HD21 HD22
CONECT      ND1    3 RU   CG   CE1
CONECT      CE1    4 ND1  NE2 HE11 HE12
CONECT      NE2    3 CD2  CE1 HE21
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H77    1 C7
CONECT      H88    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C31
CONECT     H332    1 C32
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 NE2
END   
HET    DRU             71
HETNAM     DRU DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)
FORMUL      DRU    C23 H41 N6 Ru1 2+

RESIDUE   DRX     43
CONECT      CAO    3 CAP  CAZ  CAN
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CLR  CBB
CONECT      CLR    1 CAQ
CONECT      CBB    3 CAQ  CBA  HBB
CONECT      CBA    3 CBB  CAZ  HBA
CONECT      CAZ    3 CAO  CBA  SBC
CONECT      SBC    2 CAZ  CAY
CONECT      CAY    3 SBC  CAN  HAY
CONECT      CAN    3 CAO  CAY  CAM
CONECT      CAM    4 CAN  PAD  CAL  HAM
CONECT      PAD    4 CAM  OAB  OAE  OAC
CONECT      OAB    2 PAD HOAB
CONECT      OAE    1 PAD
CONECT      OAC    2 PAD HOAC
CONECT      CAL    3 CAM  OAX  NAK
CONECT      OAX    1 CAL
CONECT      NAK    3 CAL  CAW HNAK
CONECT      CAW    3 NAK  CAV  CAJ
CONECT      CAV    3 CAW  CAU  HAV
CONECT      CAU    3 CAV  CAT  CAH
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    3 CAT  CAF  HAS
CONECT      CAF    3 CAS  CAG  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAU  CAG  CAI
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAW  CAI  HAJ
CONECT      HAP    1 CAP
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
CONECT      HAY    1 CAY
CONECT      HAM    1 CAM
xxCONECT     HOAB    1 OAB
xxCONECT     HOAC    1 OAC
CONECT     HNAK    1 NAK
CONECT      HAV    1 CAV
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
END   
HET    DRX             43
HETNAM     DRX [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO
HETNAM   2 DRX )-2-OXOETHYL]PHOSPHONIC ACID
FORMUL      DRX    C20 H15 Cl1 N1 O4 P1 S1

RESIDUE   DRZ     24
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' H4'O
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    3 C2'  O1   H1'
CONECT      O1     1 C1'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     H4'O    1 O4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     HO3'    1 O3'
END   
HET    DRZ             24
HETNAM     DRZ 3',4'-DIHYDROXY-PENTANAL-5'-PHOSPHATE
FORMUL      DRZ    C5 H11 O7 P1

RESIDUE   DSA     60
CONECT      C20    3 C21  C25  C19
CONECT      C21    3 C20  C22  N17
CONECT      C22    3 C21  C23  O22
CONECT      C23    3 C22  C24  O23
CONECT      C24    3 C23  C25  O24
CONECT      C25    3 C20  C24  H25
CONECT      C18    3 C19  C16  N17
CONECT      C19    3 C20  C18  H19
CONECT      C16    3 C18  N12  O16
CONECT      C6     3 C7   C5   O6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N12
CONECT      C11    4 C10  N12 H111 H112
CONECT      C10    4 C11  C13  C9   H10
CONECT      C13    4 C10 H131 H132 H133
CONECT      C9     3 C8   C10  C4
CONECT      C26    4 O22 H261 H262 H263
CONECT      C27    4 O23 H271 H272 H273
CONECT      C5     3 C6   C4   N1
CONECT      C4     3 C9   C5   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C14  N1
CONECT      C14    3 C2   O15  O14
CONECT      C28    4 O24 H281 H282 H283
CONECT      C15    4 O15 H151 H152 H153
CONECT      N17    3 C21  C18  H17
CONECT      N12    3 C16  C8   C11
CONECT      N1     3 C5   C2   H1
CONECT      O24    2 C24  C28
CONECT      O16    1 C16
CONECT      O6     2 C6   H6
CONECT      O22    2 C22  C26
CONECT      O23    2 C23  C27
CONECT      O15    2 C14  C15
CONECT      O14    1 C14
CONECT      H25    1 C25
CONECT      H19    1 C19
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H3     1 C3
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H17    1 N17
CONECT      H1     1 N1
CONECT      H6     1 O6
END   
HET    DSA             60
HETSYN     DSA (+)DUOCARMYCIN SA
HETNAM     DSA 4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARB
HETNAM   2 DSA ONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOX
HETNAM   3 DSA YLIC ACID METHYL ESTER
FORMUL      DSA    C25 H25 N3 O7

RESIDUE   DSB     30
CONECT      C1     3 O2   C2   O1
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C5     4 C6   C4   H51  H52
CONECT      O1     2 C1   H11
CONECT      C6     4 C5   C7   H61  H62
CONECT      C8     4 C9   C7   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   O11  O12
CONECT      O11    2 C10 H111
CONECT      O12    1 C10
CONECT      C7     3 C6   C8   O7
CONECT      C4     3 C3   C5   O4
CONECT      O4     1 C4
CONECT      O7     1 C7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H11    1 O1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
xxCONECT     H111    1 O11
END   
HET    DSB             30
HETNAM     DSB 4,7-DIOXOSEBACIC ACID
FORMUL      DSB    C10 H14 O6

RESIDUE   DSC     41
CONECT      S      4 O1S  O2S  O3S  C1
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      C1     4 S    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    DSC             41
HETNAM     DSC DODECANESULFONATE ION
FORMUL      DSC    C12 H25 O3 S1 1-

RESIDUE   DSD     36
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   N7   H7
CONECT      C8     4 C7   C9   N8   H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      N7     3 C7   C    HN7
CONECT      C      3 N7   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N8     3 C8  HN81 HN82
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN7    1 N7
CONECT      HXT    1 OXT
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    DSD             36
HETNAM     DSD 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID
FORMUL      DSD    C10 H20 N2 O4

RESIDUE   DSE     17
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      OG     2 CB   HG
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HG     1 OG
END   
HET    DSE             17
HETNAM     DSE N-METHYL-D-SERINE
FORMUL      DSE    C4 H9 N1 O3

RESIDUE   DSG     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      HXT    1 OXT
END   
HET    DSG             17
HETNAM     DSG D-ASPARAGINE
FORMUL      DSG    C4 H8 N2 O3

RESIDUE   DSI     48
CONECT      C20    3 C21  C25  C19
CONECT      C21    3 C20  C22  N17
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C23  C25  H24
CONECT      C18    3 C19  N17  C16
CONECT      C19    3 C20  C18  H19
CONECT      N17    3 C21  C18  H17
CONECT      C16    3 C18  O16  N12
CONECT      O16    1 C16
CONECT      C6     3 C7   O6   C5
CONECT      C7     3 C6   C8   H7
CONECT      O6     2 C6   H6
CONECT      C8     3 C7   N12  C9
CONECT      N12    3 C16  C8   C11
CONECT      C11    4 N12  C10 H111 H112
CONECT      C10    4 C11  C13  C9   H10
CONECT      C13    4 C10 H131 H132 H133
CONECT      C9     3 C8   C10  C4
CONECT      C5     3 C6   C4   N1
CONECT      C4     3 C9   C5   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   C14
CONECT      N1     3 C5   C2   H1
CONECT      C14    3 C2   O15  O14
CONECT      O15    2 C14  C15
CONECT      O14    1 C14
CONECT      C15    4 O15 H151 H152 H153
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H17    1 N17
CONECT      H7     1 C7
CONECT      H6     1 O6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    DSI             48
HETSYN     DSI (+)DUOCARMYCIN SA-INDOLE
HETNAM     DSI 4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8-METHYL-3,6,7,8-TET
HETNAM   2 DSI RAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL 
HETNAM   3 DSI ESTER
FORMUL      DSI    C22 H19 N3 O4

RESIDUE   DSN     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 OG
END   
HET    DSN             14
HETNAM     DSN D-SERINE
FORMUL      DSN    C3 H7 N1 O3

RESIDUE   DSO     83
CONECT      C1     4 C2   C5  H1C1 H1C2
CONECT      C2     4 C1   C3   C4   H2C
CONECT      C3     4 C2   C8  H3C1 H3C2
CONECT      C4     4 C2   C9  H4C1 H4C2
CONECT      C5     4 C1   C6   C7   H5C
CONECT      C6     4 C5   C8  H6C1 H6C2
CONECT      C7     4 C5   C9  H7C1 H7C2
CONECT      C8     4 C3   C6   C10  H8C
CONECT      C9     4 C4   C7   C10  C24
CONECT      C10    4 C8   C9  H101 H102
CONECT      C11    3 C12  C14  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C11  C15  N21
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16  C18  S36
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C14  C22  C23
CONECT      C22    4 N21 H221 H222 H223
CONECT      C23    4 N21 H231 H232 H233
CONECT      C24    3 C9   N25  O38
CONECT      N25    3 C24  C26  H25
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C33  S36  H34
CONECT      O35    1 S36
CONECT      S36    4 C17  N34  O35  O37
CONECT      O37    1 S36
CONECT      O38    1 C24
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2C    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5C    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 N34
END   
HET    DSO             83
HETNAM     DSO ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALEN
HETNAM   2 DSO E-1-SULFONYLAMINO-OCTYL-AMIDE
FORMUL      DSO    C31 H45 N3 O3 S1

RESIDUE   DSP     16
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HOD
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOD    1 OD2
CONECT      HXT    1 OXT
END   
HET    DSP             16
HETNAM     DSP D-ASPARTIC ACID
FORMUL      DSP    C4 H7 N1 O4

RESIDUE   DSR     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      S4     2 C4   H4S
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      H4S    1 S4
END   
HET    DSR             22
HETNAM     DSR 2,6-DIDEOXY-4-THIO-BETA-D-ALLOSEPYRANOSIDE
FORMUL      DSR    C6 H12 O3 S1

RESIDUE   DSS     14
CONECT      S      3 O    C1   C2
CONECT      O      1 S
CONECT      C1     4 S    H11  H12  H13
CONECT      C2     4 S    S3   H21  H22
CONECT      S3     2 C2   C4
CONECT      C4     4 S3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    DSS             14
HETNAM     DSS METHYL METHYLSULFINYLMETHYL SULFIDE
FORMUL      DSS    C3 H8 O1 S2

RESIDUE   DST     28
CONECT      O4     2 P1   HO4
CONECT      P1     4 O4   O6   O5   O2
CONECT      O6     2 P1   HO6
CONECT      O5     1 P1
CONECT      O2     2 P1   P3
CONECT      P3     4 O2   O8   O7   S9
CONECT      O8     2 P3   HO8
CONECT      O7     1 P3
CONECT      S9     2 P3   C10
CONECT      C10    4 S9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
xxCONECT      HO4    1 O4
xxCONECT      HO6    1 O6
xxCONECT      HO8    1 O8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DST             28
HETNAM     DST DIMETHYLALLYL S-THIOLODIPHOSPHATE
FORMUL      DST    C5 H14 O6 P2 S1

RESIDUE   DSU     74
CONECT      O1N    1 C1N
CONECT      C1N    3 O1N  C2N  O6'
CONECT      C2N    4 C1N  C3N H2N1 H2N2
CONECT      C3N    4 C2N  C4N H3N1 H3N2
CONECT      C4N    4 C3N  C5N H4N1 H4N2
CONECT      C5N    4 C4N  C6N H5N1 H5N2
CONECT      C6N    4 C5N  C7N H6N1 H6N2
CONECT      C7N    4 C6N  C8N H7N1 H7N2
CONECT      C8N    4 C7N  C9N H8N1 H8N2
CONECT      C9N    4 C8N  C10 H9N1 H9N2
CONECT      C10    4 C9N H101 H102 H103
CONECT      O6'    2 C1N  C6'
CONECT      C6'    4 O6'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  O2'  C4'  H5'
CONECT      O2'    2 C5'  C2'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  H7
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 O2'  C3'  C1'  O1
CONECT      C1'    4 C2'  O1' H1'1 H1'2
CONECT      O1'    2 C1'  H1'
CONECT      O1     2 C2'  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   O6   C4   H5
CONECT      O6     2 C5   C6
CONECT      C6     4 O6   H61  H62  H63
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT     H2N1    1 C2N
CONECT     H2N2    1 C2N
CONECT     H3N1    1 C3N
CONECT     H3N2    1 C3N
CONECT     H4N1    1 C4N
CONECT     H4N2    1 C4N
CONECT     H5N1    1 C5N
CONECT     H5N2    1 C5N
CONECT     H6N1    1 C6N
CONECT     H6N2    1 C6N
CONECT     H7N1    1 C7N
CONECT     H7N2    1 C7N
CONECT     H8N1    1 C8N
CONECT     H8N2    1 C8N
CONECT     H9N1    1 C9N
CONECT     H9N2    1 C9N
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H7     1 O4'
CONECT      H3'    1 C3'
CONECT      H6     1 O3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H1'    1 O1'
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    DSU             74
HETNAM     DSU ((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3
HETNAM   2 DSU S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PY
HETNAM   3 DSU RAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE
FORMUL      DSU    C22 H40 O12

RESIDUE   DSX     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C4   C13 H101 H102
CONECT      C13    4 C10  C14  N18  H13
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  HN6
CONECT      C17    4 N16 H171 H172 H173
CONECT      N18    3 C13  C19  HN8
CONECT      C19    3 N18  O20  C21
CONECT      O20    1 C19
CONECT      C21    4 C19  C22  C27  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C27    4 C21  C28  C35  H27
CONECT      C28    4 C27  S29 H281 H282
CONECT      S29    2 C28  C30
CONECT      C30    3 S29  S31  C34
CONECT      S31    2 C30  C32
CONECT      C32    3 S31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C30  C33  H34
CONECT      C35    3 C27  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  O38  HN7
CONECT      O38    2 N37  HO8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      HN6    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      HN8    1 N18
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      HN7    1 N37
CONECT      HO8    1 O38
END   
HET    DSX             63
HETSYN     DSX BB-99
HETNAM     DSX BATIMASTAT
FORMUL      DSX    C23 H31 N3 O4 S2

RESIDUE   DSY     30
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   S
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      N      3 C5   CM1  CM2
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      S      4 C2   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    2 S   HOS2
CONECT      O3S    1 S
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HOS2    1 O2S
END   
HET    DSY             30
HETNAM     DSY 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID
FORMUL      DSY    C12 H13 N1 O3 S1

RESIDUE    DT     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H6     1 C6
END   
HET    DT              36
HETNAM     DT  THYMIDINE-5'-MONOPHOSPHATE
FORMUL      DT     C10 H15 N2 O8 P1

RESIDUE   DT1     50
CONECT      O3     1 S1
CONECT      S1     4 O3   O2   N6   C16
CONECT      O2     1 S1
CONECT      N6     3 S1  H6N1 H6N2
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  N5
CONECT      N5     3 C13  C9   H5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   C10  N3
CONECT      C10    3 N2   N1   N4
CONECT      N1     2 C10  C7
CONECT      N4     2 C10  C11
CONECT      C11    3 N4   N3   H11
CONECT      N3     2 N2   C11
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 N1   C8   O1
CONECT      C20    4 O1   C1  H201 H202
CONECT      O1     2 C7   C20
CONECT      C1     4 C20  C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    DT1             50
HETNAM     DT1 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDI
HETNAM   2 DT1 N-7-YL]AMINO}BENZENESULFONAMIDE
FORMUL      DT1    C18 H22 N6 O3 S1

RESIDUE   DT2     48
CONECT      O2     1 S1
CONECT      S1     4 O2   O3   N6   C16
CONECT      O3     1 S1
CONECT      N6     3 S1  H6N1 H6N2
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  N5
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      N5     3 C13  C9   H5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   N3   C10
CONECT      N3     2 N2   C11
CONECT      C11    3 N3   N4   H11
CONECT      C10    3 N2   N4   N1
CONECT      N4     2 C11  C10
CONECT      N1     2 C10  C7
CONECT      C7     3 N1   C8   N7
CONECT      C8     3 C9   C7   H8
CONECT      N7     3 C7   C1   H7
CONECT      C1     4 N7   C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    DT2             48
HETNAM     DT2 4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-
HETNAM   2 DT2 7-YL]AMINO}BENZENESULFONAMIDE
FORMUL      DT2    C17 H21 N7 O2 S1

RESIDUE   DT3     20
CONECT      C2     4 C3   O3   C1   H2
CONECT      O2     2 C3   HO2
CONECT      C3     4 C2   O2   C4   H3
CONECT      O3     2 C2   HO3
CONECT      C4     4 C3   S2   H41  H42
CONECT      S2     4 C4   O4   O5   O6
CONECT      O4     1 S2
CONECT      O5     1 S2
CONECT      O6     1 S2
CONECT      C1     4 C2   S1   H11  H12
CONECT      S1     2 C1   HS1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HS1    1 S1
END   
HET    DT3             20
HETNAM     DT3 (2S,3S)-2,3-DIHYDROXY-4-SULFANYLBUTANE-1-SULFONATE
FORMUL      DT3    C4 H9 O5 S2 1-

RESIDUE   DT4     50
CONECT      O2     1 S1
CONECT      S1     4 O2   O3   N6   C16
CONECT      O3     1 S1
CONECT      N6     3 S1  H6N1 H6N2
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  N5
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      N5     3 C13  C9   H5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   N3   C10
CONECT      N3     2 N2   C11
CONECT      C11    3 N3   N4   H11
CONECT      C10    3 N2   N4   N1
CONECT      N4     2 C11  C10
CONECT      N1     2 C10  C7
CONECT      C7     3 N1   C8   N7
CONECT      C8     3 C9   C7   H8
CONECT      N7     3 C7   C1   H7
CONECT      C1     4 N7   C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   N8   C5   H4
CONECT      N8     3 C4  H8N1 H8N2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT     H8N1    1 N8
CONECT     H8N2    1 N8
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    DT4             50
HETNAM     DT4 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]P
HETNAM   2 DT4 YRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE
FORMUL      DT4    C17 H22 N8 O2 S1

RESIDUE   DT5     47
CONECT      N6     3 S1   H6   H7
CONECT      S1     4 N6   O2   O3   C16
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  N5
CONECT      N5     3 C13  C9   H5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   C10  N3
CONECT      C10    3 N2   N1   N4
CONECT      N1     2 C10  C7
CONECT      N4     2 C10  C11
CONECT      C11    3 N4   N3   H11
CONECT      N3     2 N2   C11
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 N1   C8   O1
CONECT      O1     2 C7   C1
CONECT      C1     4 O1   C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      H6     1 N6
CONECT      H7     1 N6
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    DT5             47
HETNAM     DT5 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-
HETNAM   2 DT5 YL]AMINO}BENZENESULFONAMIDE
FORMUL      DT5    C17 H20 N6 O3 S1

RESIDUE   DT6     35
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      N3     3 C9   C4   HN3
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      O8     1 C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     3 N3   O8   C10
CONECT      C10    4 C9  H101 H102 H103
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 N3   C3   C5   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    DT6             35
HETNAM     DT6 2,4-BIS(ACETYLAMINO)-1,5-ANHYDRO-2,4-DIDEOXY-D-GLUCITOL
FORMUL      DT6    C10 H18 N2 O5

RESIDUE   DTB     33
CONECT      CN     3 O    N2   N1
CONECT      O      1 CN
CONECT      N2     3 CN   CR   HN2
CONECT      CR     4 N2   CS   CE   HCR
CONECT      CS     4 CR   N1   CT   HCS
CONECT      N1     3 CN   CS   HN1
CONECT      CT     4 CS  HCT1 HCT2 HCT3
CONECT      CE     4 CR   CD  HCE1 HCE2
CONECT      CD     4 CE   CG  HCD1 HCD2
CONECT      CG     4 CD   CB  HCG1 HCG2
CONECT      CB     4 CG   CA  HCB1 HCB2
CONECT      CA     4 CB   C   HCA1 HCA2
CONECT      C      3 CA   OI1  OI2
CONECT      OI1    1 C
CONECT      OI2    2 C   HOI2
CONECT      HN2    1 N2
CONECT      HCR    1 CR
CONECT      HCS    1 CS
CONECT      HN1    1 N1
CONECT     HCT1    1 CT
CONECT     HCT2    1 CT
CONECT     HCT3    1 CT
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT     HOI2    1 OI2
END   
HET    DTB             33
HETSYN     DTB D-DETHIOBIOTIN
HETNAM     DTB 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID
FORMUL      DTB    C10 H18 N2 O3

RESIDUE   DTC     37
CONECT      O5     2 C10  C6
CONECT      C10    3 O5   C9   C4
CONECT      C9     3 C10  C8   C1
CONECT      C8     3 C9   O17  C7
CONECT      O17    1 C8
CONECT      C7     4 C8   C15  C6   HC7
CONECT      C15    4 C7   C13 H151 H152
CONECT      C6     3 O5   C7   O16
CONECT      O16    1 C6
CONECT      C1     3 C9   C2   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C10  C3   HC4
CONECT      C5     3 C20  C16  HC5
CONECT      C20    3 C5   C19  C14
CONECT      C19    3 C20  C18  O21
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C5   C17  H16
CONECT      O21    2 C19  C12
CONECT      C12    3 O21  O32  C13
CONECT      O32    1 C12
CONECT      C13    4 C15  C12  C14  H13
CONECT      C14    3 C20  C13  O38
CONECT      O38    1 C14
CONECT      HC7    1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
END   
HET    DTC             37
HETNAM     DTC BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE]
FORMUL      DTC    C19 H12 O6

RESIDUE   DTD     16
CONECT      S1     2 C1   S4
CONECT      C1     4 S1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   S4   H41  H42
CONECT      S4     2 S1   C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    DTD             16
HETNAM     DTD DITHIANE DIOL
FORMUL      DTD    C4 H8 O2 S2

RESIDUE   DTF     94
CONECT      CBR    3 CAU  CBQ  CBP
CONECT      CAU    3 CBR  CAL HAU1
CONECT      CAL    3 CAU  CAK HAL1
CONECT      CAK    3 CAL  CAS HAK1
CONECT      CAS    3 CAK  CBQ HAS1
CONECT      CBQ    3 CBR  CAS  CAT
CONECT      CAT    3 CBQ  CAM HAT1
CONECT      CAM    3 CAT  CAP HAM1
CONECT      CAP    3 CAM  CBP HAP1
CONECT      CBP    3 CBR  CAP  CBE
CONECT      CBE    4 CBP  CBT HBE1 HBE2
CONECT      CBT    4 CBE  CAY  CBB HBT1
CONECT      CAY    4 CBT  CAI HAY1 HAY2
CONECT      CAI    3 CAY  CAJ HAI1
CONECT      CAJ    3 CAI  CBS HAJ1
CONECT      CBB    4 CBT  NBG HBB1 HBB2
CONECT      NBG    3 CBB  C    HAA
CONECT      C      3 NBG  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   HAE  HAD
CONECT      N      3 CA   CBM  HAB
CONECT      CBM    3 N    OAE  CBV
CONECT      OAE    1 CBM
CONECT      CBV    4 CBM  CAZ  CBA  NBI
CONECT      CAZ    4 CBV  CAW HAZ1 HAZ2
CONECT      CAW    4 CAZ  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CAX HAV1 HAV2
CONECT      CAX    4 CAV  CBA HAX1 HAX2
CONECT      CBA    4 CBV  CAX HBA1 HBA2
CONECT      NBI    3 CBV  CBK  HAC
CONECT      CBK    3 NBI  OAC  CBC
CONECT      OAC    1 CBK
CONECT      CBC    4 CBK  CBS HBC1 HBC2
CONECT      CBS    4 CAJ  CBC  CBO HBS1
CONECT      CBO    3 CBS  CAR  CAQ
CONECT      CAR    3 CBO  CAO HAR1
CONECT      CAO    3 CAR  CBN HAO1
CONECT      CAQ    3 CBO  CAN HAQ1
CONECT      CAN    3 CAQ  CBN HAN1
CONECT      CBN    3 CAO  CAN  CBF
CONECT      CBF    4 CBN  PBW HBF1 HBF2
CONECT      PBW    4 CBF  OAG  OAH  OAF
CONECT      OAG    1 PBW
CONECT      OAH    2 PBW  HAH
CONECT      OAF    2 PBW  HAF
CONECT     HAU1    1 CAU
CONECT     HAL1    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAS1    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAM1    1 CAM
CONECT     HAP1    1 CAP
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBT1    1 CBT
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAI1    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAA    1 NBG
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HAE    1 ND2
CONECT      HAD    1 ND2
CONECT      HAB    1 N
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      HAC    1 NBI
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBS1    1 CBS
CONECT     HAR1    1 CAR
CONECT     HAO1    1 CAO
CONECT     HAQ1    1 CAQ
CONECT     HAN1    1 CAN
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
xxCONECT      HAH    1 OAH
xxCONECT      HAF    1 OAF
END   
HET    DTF             94
HETNAM     DTF 4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYL
HETNAM   2 DTF METHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11
HETNAM   3 DTF -EN-10-YL]BENZYLPHOSPHONIC ACID
FORMUL      DTF    C37 H45 N4 O7 P1

RESIDUE   DTG     20
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB   H11  H12  H13
CONECT      CG2    4 CB   H21  H22  H23
CONECT      CG3    4 CB   H31  H32  H33
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H11    1 CG1
CONECT      H12    1 CG1
CONECT      H13    1 CG1
CONECT      H21    1 CG2
CONECT      H22    1 CG2
CONECT      H23    1 CG2
CONECT      H31    1 CG3
CONECT      H32    1 CG3
CONECT      H33    1 CG3
CONECT      HXT    1 OXT
END   
HET    DTG             20
HETNAM     DTG DES-AMINO T-BUTYL GLYCINE
FORMUL      DTG    C6 H12 O2

RESIDUE   DTH     17
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   HG1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG1    1 OG1
CONECT      HXT    1 OXT
END   
HET    DTH             17
HETNAM     DTH D-THREONINE
FORMUL      DTH    C4 H9 N1 O3

RESIDUE   DTI     15
CONECT      N10    3 C9   C11  C5
CONECT      C9     3 N10  C14  C1
CONECT      S13    2 C11  C14
CONECT      C11    3 N10  S13  H11
CONECT      C14    3 C9   S13  H14
CONECT      C1     4 C9  H11A  H12  H13
CONECT      C5     4 N10  H51  H52  H53
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    DTI             15
HETNAM     DTI 3,4-DIMETHYLTHIAZOLIUM ION
FORMUL      DTI    C5 H8 N1 S1 1+

RESIDUE   DTL     18
CONECT      C1     4 C2   O1  H1C1 H1C2
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   O4  H4C1 H4C2
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   H4
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H1     1 O1
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      H4     1 O4
END   
HET    DTL             18
HETNAM     DTL D-TREITOL
FORMUL      DTL    C4 H10 O4

RESIDUE   DTM     49
CONECT      C2B    3 N1'  N2'  N3'
CONECT      C4B    3 C4A  N3'  N4'
CONECT      C4A    3 C4B  C5B  C8A
CONECT      C5B    3 C4A  C6B  H5'
CONECT      C6B    3 C5B  C7'  N9'
CONECT      C7'    3 C6B  N8'  H7'
CONECT      C8A    3 C4A  N1'  N8'
CONECT      C9'    4 C1'  N9' HC91 HC92
CONECT      C1'    3 C9'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  O3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C31    4 O3' H311 H312 H313
CONECT      C41    4 O4' H411 H412 H413
CONECT      C51    4 O5' H511 H512 H513
CONECT      CN'    4 N9' HCN1 HCN2 HCN3
CONECT      N1'    2 C2B  C8A
CONECT      N2'    3 C2B HN21 HN22
CONECT      N3'    2 C2B  C4B
CONECT      N4'    3 C4B HN41 HN42
CONECT      N8'    2 C7'  C8A
CONECT      N9'    3 C6B  C9'  CN'
CONECT      O3'    2 C3'  C31
CONECT      O4'    2 C4'  C41
CONECT      O5'    2 C5'  C51
CONECT      H5'    1 C5B
CONECT      H7'    1 C7'
CONECT     HC91    1 C9'
CONECT     HC92    1 C9'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     HCN1    1 CN'
CONECT     HCN2    1 CN'
CONECT     HCN3    1 CN'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
END   
HET    DTM             49
HETNAM     DTM 2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAM
HETNAM   2 DTM INO]PYRIDO[2,3-D]PYRIMIDINE
FORMUL      DTM    C18 H22 N6 O3

RESIDUE   DTN      6
CONECT      S1     3 O1   O2   S2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      S2     3 S1   O3   O4
CONECT      O3     1 S2
CONECT      O4     1 S2
END   
HET    DTN              6
HETNAM     DTN DITHIONITE
FORMUL      DTN    O4 S2 2-

RESIDUE   DTO     19
CONECT      S1     2 O1   C1
CONECT      O1     2 S1   H1
CONECT      C1     4 S1   C2   H12  H11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2  H2O1
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3  H3O1
CONECT      C4     4 C3   S4   H42  H41
CONECT      S4     2 C4   H4S
CONECT      H1     1 O1
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT     H2O1    1 O2
CONECT      H3     1 C3
CONECT     H3O1    1 O3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H4S    1 S4
END   
HET    DTO             19
HETNAM     DTO 1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-2,3-DIOL
FORMUL      DTO    C4 H10 O3 S2

RESIDUE   DTP     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    DTP             46
HETNAM     DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
FORMUL      DTP    C10 H16 N5 O12 P3

RESIDUE   DTQ     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   N12
CONECT      C7     3 C4   C8   H71
CONECT      C8     3 C7   C9   O26
CONECT      C9     3 C8   C10  O31
CONECT      C10    3 C5   C9  H101
CONECT      N12    3 C6   C14 H121
CONECT      C14    3 N12  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      O21    2 C16 H211
CONECT      O26    2 C8   C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      O31    2 C9   C32
CONECT      C32    4 O31 H321 H322 H323
CONECT      H21    1 C2
CONECT      H71    1 C7
CONECT     H101    1 C10
CONECT     H121    1 N12
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H211    1 O21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    DTQ             37
HETNAM     DTQ 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
FORMUL      DTQ    C16 H15 N3 O3

RESIDUE   DTR     27
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
CONECT      HXT    1 OXT
END   
HET    DTR             27
HETNAM     DTR D-TRYPTOPHAN
FORMUL      DTR    C11 H12 N2 O2

RESIDUE   DTT     18
CONECT      S1     2 C1   HS1
CONECT      C1     4 S1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   S4   H41  H42
CONECT      S4     2 C4   HS2
CONECT      HS1    1 S1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HS2    1 S4
END   
HET    DTT             18
HETSYN     DTT 1,4-DITHIOTHREITOL
HETNAM     DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE
FORMUL      DTT    C4 H10 O2 S2

RESIDUE   DTU     18
CONECT      S1     2 C1   H1
CONECT      C1     4 S1   C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   S4  H4C1 H4C2
CONECT      S4     2 C4   H4
CONECT      H1     1 S1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H4     1 S4
END   
HET    DTU             18
HETNAM     DTU (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL
FORMUL      DTU    C4 H10 O2 S2

RESIDUE   DTV     18
CONECT      S1     2 C1   H1
CONECT      C1     4 S1   C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   S4  H4C1 H4C2
CONECT      S4     2 C4   H4
CONECT      H1     1 S1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H4     1 S4
END   
HET    DTV             18
HETNAM     DTV (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL
FORMUL      DTV    C4 H10 O2 S2

RESIDUE   DTX     61
CONECT      O23    1 C23
CONECT      C23    3 O23  C22  O21
CONECT      C22    3 C23  C20  H22
CONECT      O21    2 C23  C21
CONECT      C21    4 O21  C20 H211 H212
CONECT      C20    3 C22  C21  C17
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C13    4 C17  C12  C18  C14
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C18    4 C13 H181 H182 H183
CONECT      C14    4 C13  C15  O14  C8
CONECT      C15    4 C16  C14 H151 H152
CONECT      O14    2 C14 H14O
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C9     4 C11  C8   C10  HC9
CONECT      C10    4 C9   C1   C19  C5
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      C19    4 C10 H191 H192 H193
CONECT      C5     4 C10  C6   C4   HC5
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C4     4 C5   C3  HC41 HC42
CONECT      C3     4 C4   C2   O32  HC3
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      O32    2 C3  H32O
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H14O    1 O14
CONECT      HC8    1 C8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC9    1 C9
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC3    1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     H32O    1 O32
END   
HET    DTX             61
HETSYN     DTX 4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPEN
HETSYN   2 DTX TA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
HETNAM     DTX DIGITOXIGENIN
FORMUL      DTX    C23 H34 O4

RESIDUE   DTY     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    DTY             24
HETNAM     DTY D-TYROSINE
FORMUL      DTY    C9 H11 N1 O3

RESIDUE    DU     33
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DU              33
HETNAM     DU  2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      DU     C9 H13 N2 O8 P1

RESIDUE   DUC     14
CONECT      N3     3 C2   C4   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     4 N1   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    DUC             14
HETSYN     DUC DIHYDROURACIL
HETNAM     DUC DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      DUC    C4 H6 N2 O2

RESIDUE   DUD     38
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    DUD             38
HETNAM     DUD DEOXYURIDINE-5'-DIPHOSPHATE
FORMUL      DUD    C9 H14 N2 O11 P2

RESIDUE   DUM      1
END   
HET    DUM              1
HETNAM     DUM DUMMY ATOMS
FORMUL      DUM    X1

RESIDUE   DUN     39
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  HA
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  N3A
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      PB     4 O1B  O2B  O3B  N3A
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      N3A    3 PA   PB   H3A
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HA     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1A    1 O1A
xxCONECT      H1B    1 O1B
xxCONECT      H3B    1 O3B
CONECT      H3A    1 N3A
END   
HET    DUN             39
HETSYN     DUN 2,4(1H,3H)-PYRIMIDINEDIONE, 1-[2-DEOXY-5-O-[HYDROXY(PHO
HETSYN   2 DUN SPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO-PENTOFURANOSYL]-
HETNAM     DUN 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE
FORMUL      DUN    C9 H15 N3 O10 P2

RESIDUE   DUO     64
CONECT      N1     3 C2   C5   H1
CONECT      C2     4 N1   C3   C33  C34
CONECT      C3     3 C2   C4   O32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   O31
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C4   C8   C11
CONECT      C10    4 C11 H101 H102 H103
CONECT      C11    4 C9   C10  C12  H11
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C8   C12  C14
CONECT      C14    3 N13  C15  O30
CONECT      C15    3 C14  C16  N23
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O24
CONECT      C20    3 C19  C21  O26
CONECT      C21    3 C20  C22  O28
CONECT      C22    3 C17  C21  N23
CONECT      N23    3 C15  C22  H23
CONECT      O24    2 C19  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT      O26    2 C20  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      O28    2 C21  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT      O30    1 C14
CONECT      O31    2 C6   H31
CONECT      O32    1 C3
CONECT      C33    4 C2  H331 H332 H333
CONECT      C34    3 C2   O35  O36
CONECT      O35    1 C34
CONECT      O36    2 C34  C37
CONECT      C37    4 O36 H371 H372 H373
CONECT      H1     1 N1
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H23    1 N23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H31    1 O31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    DUO             64
HETSYN     DUO DUOCARMYCIN A
HETNAM     DUO 4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,6-TRIMETHOXY-1H-IND
HETNAM   2 DUO OLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-INDA
HETNAM   3 DUO CENE-2-CARBOXYLIC ACID METHYL ESTER
FORMUL      DUO    C26 H27 N3 O8

RESIDUE   DUP     44
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H1
CONECT      O3'    2 C3'  H3'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  N3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      N3A    3 PA   PB   H3A
CONECT      PB     4 N3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O1G  O3G
CONECT      O2G    1 PG
CONECT      O1G    2 PG   H1G
CONECT      O3G    2 PG   H3G
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1     1 C3'
CONECT      H3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2A    1 O2A
CONECT      H3A    1 N3A
xxCONECT      H2B    1 O2B
xxCONECT      H1G    1 O1G
xxCONECT      H3G    1 O3G
END   
HET    DUP             44
HETNAM     DUP 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE
FORMUL      DUP    C9 H16 N3 O13 P3

RESIDUE   DUR     28
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    DUR             28
HETNAM     DUR 2'-DEOXYURIDINE
FORMUL      DUR    C9 H12 N2 O5

RESIDUE   DUT     43
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    DUT             43
HETNAM     DUT DEOXYURIDINE-5'-TRIPHOSPHATE
FORMUL      DUT    C9 H15 N2 O14 P3

RESIDUE   DUX     60
CONECT      F3'    1 C3'
CONECT      C3'    4 F3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  N1   O4'  H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O4     1 C4
CONECT      O2     1 C2
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  C17
CONECT      C17    4 O5'  C30  C24  C18
CONECT      C30    3 C17  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      C24    3 C17  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    DUX             60
HETSYN     DUX 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURA
HETSYN   2 DUX N-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE
HETNAM     DUX 2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE
FORMUL      DUX    C28 H25 F1 N2 O4

RESIDUE   DVA     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    DVA             19
HETNAM     DVA D-VALINE
FORMUL      DVA    C5 H11 N1 O2

RESIDUE   DVR     41
CONECT      S1     4 C2   O1A  O1B  HS1
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   N5   C4A
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   C7   ND2
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C7   O8   HC8
CONECT      C9     3 C7   CG   HC9
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N12  O12
CONECT      N12    3 C12 H121 H122
CONECT      O12    1 C12
CONECT      O8     1 C8
CONECT      C4A    3 C4   O4A  O4B
CONECT      O4A    2 C4A  HXT
CONECT      O4B    1 C4A
CONECT      O1A    1 S1
CONECT      O1B    1 S1
CONECT      CG     3 C9   CD1  ND2
CONECT      CD1    3 CG   CE1  HD1
CONECT      ND2    3 C6   CG   CE2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 ND2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HCZ
CONECT      HS1    1 S1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HN5    1 N5
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 N12
CONECT     H122    1 N12
xxCONECT      HXT    1 O4A
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HCZ    1 CZ
END   
HET    DVR             41
HETNAM     DVR 3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-DIEN
HETNAM   2 DVR YLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID
FORMUL      DVR    C16 H15 N3 O6 S1

RESIDUE   DVT     38
CONECT      O28    1 V10
CONECT      O18    2 V10  V3
CONECT      O15    2 V10  V1
CONECT      O5     1 V1
CONECT      O27    2 V10  V9
CONECT      O4     2 V1   V9
CONECT      O8     3 V9   V7   V2
CONECT      O26    1 V9
CONECT      O24    3 V9   V7   V8
CONECT      O11    2 V7   V5
CONECT      O25    1 V7
CONECT      O21    2 V7   V6
CONECT      O19    2 V6   V4
CONECT      O22    1 V6
CONECT      O6     2 V6   V5
CONECT      O20    2 V6   V8
CONECT      O23    2 V10  V8
CONECT      O16    2 V5   V2
CONECT      O14    1 V5
CONECT      O1     2 V1   V2
CONECT      O17    3 V8   V4   V3
CONECT      O13    2 V5   V4
CONECT      O12    1 V4
CONECT      O9     3 V2   V4   V3
CONECT      O3     2 V1   V3
CONECT      O10    1 V3
END   
HET    DVT             38
HETNAM     DVT DECAVANADATE
FORMUL      DVT    O28 V10 6-

RESIDUE   DVV    153
CONECT      O71    2 C70  H71
CONECT      C70    3 O71  O80  C69
CONECT      O80    1 C70
CONECT      C69    4 C70  N68  C72  H69
CONECT      N68    3 C69  C56  H68
CONECT      C56    3 N68  O57  C55
CONECT      O57    1 C56
CONECT      C55    4 C56  N54  C58  H55
CONECT      N54    3 C55  C45  H54
CONECT      C45    3 N54  O46  C44
CONECT      O46    1 C45
CONECT      C44    4 C45  N43  C47  H44
CONECT      N43    3 C44  C34  H43
CONECT      C34    3 N43  O35  C33
CONECT      O35    1 C34
CONECT      C33    4 C34  N32  C36  H33
CONECT      N32    3 C33  C26  H32
CONECT      C26    3 N32  O27  C25
CONECT      O27    1 C26
CONECT      C25    4 C26  N24  C28  H25
CONECT      N24    3 C25  C12  H24
CONECT      C12    3 N24  O13  C11
CONECT      O13    1 C12
CONECT      C11    4 C12  N10  C14  H11
CONECT      N10    3 C11  C4   H10
CONECT      C4     3 N10  O5   C3
CONECT      O5     1 C4
CONECT      C3     4 C4   N2   C6   H3
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2  H11A  H12  H13
CONECT      C6     4 C3   C7  H61A H62A
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C14    4 C11  O15  C16  H14
CONECT      O15    2 C14  H15
CONECT      C16    3 C14  C18  C17
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  O22  C19
CONECT      O22    2 C21  C40
CONECT      C40    3 O22  C38  C41
CONECT      C38    3 C40  C36  H38
CONECT      C36    3 C33  C38  C37
CONECT      C37    3 C36  C39  H37
CONECT      C39    3 C37  O66  C41
CONECT      O66    2 C39  C65
CONECT      C65    3 O66  C63  C64
CONECT      C63    3 C65  C61  H63
CONECT      C61    3 C63  C60  H61
CONECT      C60    3 C61  C62  C58
CONECT      C62    3 C60  C64  H62
CONECT      C64    3 C65  C62  CL6
CONECT      CL6    1 C64
CONECT      C58    4 C55  C60  O59  H58
CONECT      O59    2 C58  H59
CONECT      C41    3 C40  C39  O42
CONECT      O42    2 C41  C1'
CONECT      C1'    4 O42  O5'  C2'  H1'
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6'  H6'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  H1
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2'  H4
CONECT      C19    3 C21  CL2  C17
CONECT      CL2    1 C19
CONECT      C17    3 C16  C19  H17
CONECT      C28    4 C25  C29 H281 H282
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29 H311 H312
CONECT      C47    3 C44  C49  C48
CONECT      C49    3 C47  C51  H49
CONECT      C51    3 C49  C52  H51
CONECT      C52    3 C51  O53  C50
CONECT      O53    2 C52  H53
CONECT      C50    3 C52  C48  C73
CONECT      C48    3 C47  C50  H48
CONECT      C73    3 C50  C75  C72
CONECT      C75    3 C73  O79  C76
CONECT      O79    2 C75  H79
CONECT      C76    3 C75  C77  H76
CONECT      C77    3 C76  O78  C74
CONECT      O78    2 C77  H78
CONECT      C74    3 C77  C72  H74
CONECT      C72    3 C69  C73  C74
CONECT      H71    1 O71
CONECT      H69    1 C69
CONECT      H68    1 N68
CONECT      H55    1 C55
CONECT      H54    1 N54
CONECT      H44    1 C44
CONECT      H43    1 N43
CONECT      H33    1 C33
CONECT      H32    1 N32
CONECT      H25    1 C25
CONECT      H24    1 N24
CONECT      H11    1 C11
CONECT      H10    1 N10
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H61A    1 C6
CONECT     H62A    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H14    1 C14
CONECT      H15    1 O15
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H63    1 C63
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H58    1 C58
CONECT      H59    1 O59
CONECT      H1'    1 C1'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H6'    1 O6'
CONECT      H4'    1 C4'
CONECT      H1     1 O4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H4     1 O2'
CONECT      H17    1 C17
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H53    1 O53
CONECT      H48    1 C48
CONECT      H79    1 O79
CONECT      H76    1 C76
CONECT      H78    1 O78
CONECT      H74    1 C74
END   
HET    DVV            153
HETNAM     DVV DESVANCOSAMINYL VANCOMYCIN
FORMUL      DVV    C59 H62 Cl2 N8 O22

RESIDUE   DW2     52
CONECT      O11    1 C10
CONECT      C10    2 O11 RU18
CONECT      C12    4RU18  C13  C17 H121
CONECT      C13    4RU18  C12  C14 H131
CONECT      C14    4RU18  C13  C16 H141
CONECT      C16    4RU18  C14  C17 H161
CONECT      C17    3RU18  C12  C16
CONECT      N21    3RU18  C6   C7
CONECT      C6     4 N21  C5   H6   H61
CONECT      C5     4 C6   C4   H5   H51
CONECT      C4     3 C5   C3   H4
CONECT      N19    4RU18  C23  C22  H19
CONECT      C23    4 N19  C28  C24 H223
CONECT      C28    4 C23  C27  C29 H228
CONECT      C27    4 C28  C26  H27 H271
CONECT      C26    4 C27  C25  O15 H226
CONECT      C25    4 C26  C24  H25 H251
CONECT      C24    4 C23  C25  H24 H241
CONECT      O15    2 C26  H15
CONECT      C29    3 C28  C22  C30
CONECT      C22    3 N19  C29  C7
CONECT      C7     3 N21  C22  C3
CONECT      C3     3 C4   C7   C2
CONECT      C30    3 C29  C2   C31
CONECT      C2     3 C3   C30  C1
CONECT      C31    3 C30  O8   N20
CONECT      O8     1 C31
CONECT      N20    3 C31  C1   H20
CONECT      C1     3 C2   N20  O9
CONECT      O9     1 C1
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT      H6     1 C6
CONECT      H61    1 C6
CONECT      H5     1 C5
CONECT      H51    1 C5
CONECT      H4     1 C4
CONECT      H19    1 N19
CONECT     H223    1 C23
CONECT     H228    1 C28
CONECT      H27    1 C27
CONECT     H271    1 C27
CONECT     H226    1 C26
CONECT      H25    1 C25
CONECT     H251    1 C25
CONECT      H24    1 C24
CONECT     H241    1 C24
CONECT      H15    1 O15
CONECT      H20    1 N20
END   
HET    DW2             52
HETNAM     DW2 RU-PYRIDOCARBAZOLE-2
FORMUL      DW2    C23 H21 N3 O4 Ru1

RESIDUE   DX5     27
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    DX5             27
HETSYN     DX5 D-HYLITOL-5-PHOSPHATE
HETNAM     DX5 D-XYLITOL-5-PHOSPHATE
FORMUL      DX5    C5 H13 O8 P1

RESIDUE   DX9     60
CONECT      C12    3 C13  C8   H12
CONECT      C13    3 C12  C11  C14
CONECT      C11    3 C13  C10  H11
CONECT      C10    3 C11  C7   H10
CONECT      C7     3 C10  C6   C8
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C9   C2
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C12  C7   C9
CONECT      C2     3 C4   N2   N1
CONECT      N2     3 C2  HN22 HN21
CONECT      N1     3 C2  HN12 HN11
CONECT      C14    4 C13  C15 H141 H142
CONECT      C22    3 O23  O24  C15
CONECT      O23    1 C22
CONECT      O24    2 C22  HO4
CONECT      C15    4 C14  C22  C16  H15
CONECT      N28    3 C27  C29  C31
CONECT      C27    3 N28  C26  H27
CONECT      C26    3 C27  C30  O25
CONECT      C30    3 C26  C29  H30
CONECT      C29    3 N28  C30  H29
CONECT      C31    4 N28  N32  C33  H31
CONECT      N32    3 C31 HN31 HN32
CONECT      C33    4 C31 H331 H332 H333
CONECT      C21    3 C20  C16  H21
CONECT      C20    3 C21  C19  H20
CONECT      C17    3 C18  C16  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  O25
CONECT      O25    2 C26  C19
CONECT      C16    3 C15  C21  C17
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT     HN22    1 N2
CONECT     HN21    1 N2
CONECT     HN12    1 N1
CONECT     HN11    1 N1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HO4    1 O24
CONECT      H15    1 C15
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     HN31    1 N32
CONECT     HN32    1 N32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    DX9             60
HETSYN     DX9 DX9056A
HETNAM     DX9 (+)-2-[4-[((S)-1-ACETIMIDOYL-3-PYRRODINYL)OXY]-3-(7-AMI
HETNAM   2 DX9 DINO-2-NAPTHYL)PROPIONIC ACID
FORMUL      DX9    C26 H27 N4 O3 1+

RESIDUE   DXA     61
CONECT      C1     3 O1   C9A  C2
CONECT      O1     1 C1
CONECT      C9A    3 C1   C4A  C9
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C1'  H3
CONECT      C4     4 C3   C4A  H4A  H4E
CONECT      C4A    3 C9A  C4   C10
CONECT      C10    3 C4A  C5A  H10
CONECT      C5A    3 C10  C5   C8A
CONECT      C5     3 C5A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C6'
CONECT      C8     3 C7   O8   C8A
CONECT      O8     2 C8   HO8
CONECT      C8A    3 C5A  C8   C9
CONECT      C9     3 C9A  C8A  O9
CONECT      O9     2 C9   HO9
CONECT      CME    4 O1'  H11  H12  H13
CONECT      C6'    4 C7   C7'  C8'  H6'
CONECT      C1'    4 C3   O1'  C2'  H1'
CONECT      O1'    2 CME  C1'
CONECT      C2'    3 C1'  O2'  C3'
CONECT      O2'    1 C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  HO4
CONECT      C5'    4 C4'  H51  H52  H53
CONECT      C7'    4 C6'  H71  H72  H73
CONECT      C8'    4 C6'  C9'  H81  H82
CONECT      C9'    4 C8'  H91  H92  H93
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4A    1 C4
CONECT      H4E    1 C4
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H11    1 CME
CONECT      H12    1 CME
CONECT      H13    1 CME
CONECT      H6'    1 C6'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT      HO4    1 O4'
CONECT      H51    1 C5'
CONECT      H52    1 C5'
CONECT      H53    1 C5'
CONECT      H71    1 C7'
CONECT      H72    1 C7'
CONECT      H73    1 C7'
CONECT      H81    1 C8'
CONECT      H82    1 C8'
CONECT      H91    1 C9'
CONECT      H92    1 C9'
CONECT      H93    1 C9'
END   
HET    DXA             61
HETNAM     DXA 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR
HETNAM   2 DXA OXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE
FORMUL      DXA    C24 H30 O7

RESIDUE   DXB     52
CONECT      C1     3 O1   C9A  C2
CONECT      O1     1 C1
CONECT      C9A    3 C1   C4A  C9
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C1S  H3
CONECT      C4     4 C3   C4A  H4A  H4E
CONECT      C4A    3 C9A  C4   C10
CONECT      C10    3 C4A  C5A  H10
CONECT      C5A    3 C10  C5   C8A
CONECT      C5     3 C5A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   CC7  C8
CONECT      CC7    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   O8   C8A
CONECT      O8     2 C8   HO8
CONECT      C8A    3 C5A  C8   C9
CONECT      C9     3 C9A  C8A  O9
CONECT      O9     2 C9   HO9
CONECT      CME    4 O1S HM11 HM12 HM13
CONECT      C1S    4 C3   O1S  C2S  HS1
CONECT      O1S    2 CME  C1S
CONECT      C2S    3 C1S  O2S  C3S
CONECT      O2S    1 C2S
CONECT      C3S    4 C2S  O3S  C4S  HS3
CONECT      O3S    2 C3S  HO3
CONECT      C4S    4 C3S  O4S  C5S  HS4
CONECT      O4S    2 C4S  HO4
CONECT      C5S    4 C4S HM51 HM52 HM53
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4A    1 C4
CONECT      H4E    1 C4
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HM71    1 CC7
CONECT     HM72    1 CC7
CONECT     HM73    1 CC7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT     HM11    1 CME
CONECT     HM12    1 CME
CONECT     HM13    1 CME
CONECT      HS1    1 C1S
CONECT      HS3    1 C3S
CONECT      HO3    1 O3S
CONECT      HS4    1 C4S
CONECT      HO4    1 O4S
CONECT     HM51    1 C5S
CONECT     HM52    1 C5S
CONECT     HM53    1 C5S
END   
HET    DXB             52
HETNAM     DXB 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR
HETNAM   2 DXB OXYPENTYL)-8,9-DIHYDROXY-7-METHYL-ANTHRACENE
FORMUL      DXB    C21 H24 O7

RESIDUE   DXC     68
CONECT      C1     4 C2   C6   O2   H1
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   C10  C18
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C1   C5   H62  H61
CONECT      C7     4 C3   C8   H72  H71
CONECT      C8     4 C7   C9   H82  H81
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C4   C9   C14  H10
CONECT      C11    4 C9   C12  C15  H11
CONECT      C12    4 C11  C13  C17  C20
CONECT      C13    4 C12  C14  O1   H13
CONECT      C14    4 C10  C13 H142 H141
CONECT      C15    4 C11  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C12  C16  C19  H17
CONECT      C18    4 C4  H183 H182 H181
CONECT      C19    4 C17  C21  C24  H19
CONECT      O1     2 C13 H1O1
CONECT      O2     2 C1   H2
CONECT      C20    4 C12 H203 H202 H201
CONECT      C21    4 C19  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    3 C22  O3   O4
CONECT      O3     1 C23
CONECT      O4     2 C23  HO4
CONECT      C24    4 C19 H243 H242 H241
CONECT      H1     1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H3     1 C3
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT      H17    1 C17
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT      H19    1 C19
CONECT     H1O1    1 O1
CONECT      H2     1 O2
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      HO4    1 O4
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H241    1 C24
END   
HET    DXC             68
HETSYN     DXC DEOXYCHOLIC ACID
HETNAM     DXC (3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACI
HETNAM   2 DXC D
FORMUL      DXC    C24 H40 O4

RESIDUE   DXD     26
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C1'    4 C6'  O6'  C2'  H1'
CONECT      C6'    4 C4'  C1' H6'1 H6'2
CONECT      O6'    2 C1'  H7'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H7'    1 O6'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    DXD             26
HETNAM     DXD (1S,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL
FORMUL      DXD    C6 H13 O6 P1

RESIDUE   DXE     16
CONECT      C4     4 O2   H41  H42  H43
CONECT      O2     2 C4   C3
CONECT      C3     4 O2   C2   H31  H32
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H11  H12  H13
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    DXE             16
HETNAM     DXE 1,2-DIMETHOXYETHANE
FORMUL      DXE    C4 H10 O2

RESIDUE   DXG     21
CONECT      O1B    1 C1
CONECT      O1A    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   C5   H41  H42
CONECT      O5     2 C5  HO51
CONECT      C5     4 C4   O5   C6   H51
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    1 C6
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO51    1 O5
CONECT      H51    1 C5
END   
HET    DXG             21
HETNAM     DXG 4-DEOXYGLUCARATE
FORMUL      DXG    C6 H8 O7 2-

RESIDUE   DXN     26
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C1'    4 C6'  O6'  C2'  H1'
CONECT      C6'    4 C4'  C1' H6'1 H6'2
CONECT      O6'    2 C1'  H7'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H7'    1 O6'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    DXN             26
HETNAM     DXN (1R,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL
FORMUL      DXN    C6 H13 O6 P1

RESIDUE   DXP     24
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P
CONECT      P      4 O5   O2P  O1P  O3P
CONECT      O2P    2 P   HOP2
CONECT      O1P    2 P   HOP1
CONECT      O3P    1 P
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP1    1 O1P
END   
HET    DXP             24
HETNAM     DXP 1-DEOXY-D-XYLULOSE-5-PHOSPHATE
FORMUL      DXP    C5 H11 O7 P1

RESIDUE   DXT     56
CONECT      C1     3 O1   C2   C4B
CONECT      O1     1 C1
CONECT      C2     3 C1   C21  C3
CONECT      O21    1 C21
CONECT      C21    3 C2   O21  N21
CONECT      N21    3 C21 H211 H212
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C4A  H4
CONECT      N4     3 C4   C41  C42
CONECT      C41    4 N4  H411 H412 H413
CONECT      C42    4 N4  H421 H422 H423
CONECT      C4A    4 C4   C5   C4B  H4A
CONECT      C5     4 C4A  O5   C5A  H5
CONECT      O5     2 C5   HO5
CONECT      C5A    4 C5   C6   C5B  H5A
CONECT      C6     4 C5A  C61  C6A  H6
CONECT      C61    4 C6  H611 H612 H613
CONECT      C6A    3 C6   C7   C6B
CONECT      C7     3 C6A  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C6B
CONECT      O10    2 C10  H10
CONECT      C6B    3 C6A  C10  C11
CONECT      C11    3 C6B  O11  C5B
CONECT      O11    1 C11
CONECT      C5B    3 C5A  C11  C12
CONECT      C12    3 C5B  O12  C4B
CONECT      O12    2 C12  H12
CONECT      C4B    4 C1   C4A  C12  O13
CONECT      O13    2 C4B  H13
CONECT      H10    1 O10
CONECT      H12    1 O12
CONECT      H13    1 O13
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H4A    1 C4A
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H5A    1 C5A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
END   
HET    DXT             56
HETSYN     DXT DOXYTETRACYCLINE, DOXYCYCLINE
HETNAM     DXT (4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A
HETNAM   2 DXT -PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-
HETNAM   3 DXT OCTAHYDROTETRACENE-2-CARBOXAMIDE
FORMUL      DXT    C22 H24 N2 O8

RESIDUE   DXX     14
CONECT      C1     3 O1   OXT  CA
CONECT      O1     2 C1   H1
CONECT      OXT    1 C1
CONECT      CA     4 C1   CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      O2     2 C    HO2
CONECT      H1     1 O1
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO2    1 O2
END   
HET    DXX             14
HETNAM     DXX METHYLMALONIC ACID
FORMUL      DXX    C4 H6 O4

RESIDUE   DYB     26
CONECT      BD     3 OE1  OE2  OE3
CONECT      OE1    2 BD   CZ1
CONECT      OE2    2 BD   CZ2
CONECT      CZ2    4 OE2  CZ3 HZ22 HZ23
CONECT      OE3    2 BD   CZ3
CONECT      CZ3    4 CZ2  OE3 HZ32 HZ33
CONECT      CZ1    4 OE1  CH  HZ12 HZ13
CONECT      CH     4 CZ1  CQ   HH2  HH3
CONECT      CQ     4 CH   CI   HQ2  HQ3
CONECT      CI     4 CQ   NK   HI2  HI3
CONECT      NK     4 CI   HK1  HK2  HK3
CONECT     HZ22    1 CZ2
CONECT     HZ23    1 CZ2
CONECT     HZ32    1 CZ3
CONECT     HZ33    1 CZ3
CONECT     HZ12    1 CZ1
CONECT     HZ13    1 CZ1
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HQ2    1 CQ
CONECT      HQ3    1 CQ
CONECT      HI2    1 CI
CONECT      HI3    1 CI
CONECT      HK1    1 NK
CONECT      HK2    1 NK
CONECT      HK3    1 NK
END   
HET    DYB             26
HETNAM     DYB 4-(1,3,2-DIOXABOROLAN-2-YLOXY)BUTAN-1-AMINIUM
FORMUL      DYB    C6 H15 B1 N1 O3 1+

RESIDUE   DYG     39
CONECT      N      3 CA1  HN1  HN2
CONECT      OD2    2 CG1  HD2
CONECT      OD1    1 CG1
CONECT      CG1    3 OD2  OD1  CB1
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    4 N    CB1  C1   HA1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  H1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HD2    1 OD2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA1    1 CA1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB2    1 CB2
CONECT      H1     1 CD2
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
END   
HET    DYG             39
HETSYN     DYG CHROMOPHORE (ASP-TYR-GLY)
HETNAM     DYG (3S)-3-AMINO-3-[(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-1-(
HETNAM   2 DYG 2-OXOETHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]PROPANOIC ACID
FORMUL      DYG    C15 H15 N3 O6

RESIDUE   DYM     37
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6   O7   H6
CONECT      C7     4 C8   O7   H71  H72
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    2 C1   H1A
CONECT      O1B    1 C1
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C6   C7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT      H1A    1 O1A
CONECT      HO4    1 O4
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    DYM             37
HETSYN     DYM 2,3-DIHYDROXYPROPYL ETHER MIMETIC
HETNAM     DYM 6-(2,3-DIHYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDR
HETNAM   2 DYM OXY-4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      DYM    C11 H17 N1 O8

RESIDUE   DZ8     51
CONECT      C96    4 C94 H961 H962 H963
CONECT      C94    4 C96  C95  N94  H94
CONECT      C95    4 C94 H951 H952 H953
CONECT      N94    3 C94  C93 HN94
CONECT      C93    4 N94  C92 H931 H932
CONECT      C92    4 C93  C91 H921 H922
CONECT      C91    4 C92  N9  H911 H912
CONECT      N9     3 C91  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   F2   N1
CONECT      F2     1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   C81
CONECT      C81    4 C8   C1' H811 H812
CONECT      C1'    3 C81  C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  O3'  C4'
CONECT      O3'    2 C5'  C7'
CONECT      C7'    4 O3'  O1' H7'1 H7'2
CONECT      O1'    2 C7'  C4'
CONECT      C4'    3 C5'  O1'  C3'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  I
CONECT      I      1 C2'
CONECT     H961    1 C96
CONECT     H962    1 C96
CONECT     H963    1 C96
CONECT      H94    1 C94
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H953    1 C95
CONECT     HN94    1 N94
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H3'    1 C3'
END   
HET    DZ8             51
HETNAM     DZ8 2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9-[3-(
HETNAM   2 DZ8 ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE
FORMUL      DZ8    C19 H22 F1 I1 N6 O2

RESIDUE   DZF     52
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    DZF             52
HETNAM     DZF 5-DEAZAFOLIC ACID
FORMUL      DZF    C20 H20 N6 O6

RESIDUE   DZN     50
CONECT      O6     2 C6   H6
CONECT      C6     4 O6   C5  H6C1 H6C2
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   C18
CONECT      C18    3 O1   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C27
CONECT      C22    3 C21  C23  O24
CONECT      C23    3 C18  C22  H23
CONECT      O24    2 C22  C25
CONECT      C25    3 O24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C21  C26  O35
CONECT      O35    1 C27
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  O34  C32
CONECT      O34    2 C31  H34
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      H6     1 O6
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT      H1     1 C1
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H34    1 O34
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    DZN             50
HETSYN     DZN 4',7-DIHYDROXYISOFLAVONE; 7-O-B-D-GLUCOPYRANOSIDE
HETNAM     DZN DAIDZIN
FORMUL      DZN    C21 H20 O9

RESIDUE   DZP     33
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C12  C13  N15
CONECT      C6     3 C7   C13  N2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C14  CL
CONECT      C11    3 C1   C12  H11
CONECT      C12    3 C4   C5   C11
CONECT      C13    3 C5   C6   C14
CONECT      C14    3 C9   C13  H14
CONECT      N15    2 C5   C17
CONECT      C17    4 N15  C18 H171 H172
CONECT      C18    3 C17  N2   O1
CONECT      C20    4 N2  H201 H202 H203
CONECT      N2     3 C6   C18  C20
CONECT      O1     1 C18
CONECT      CL     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    DZP             33
HETNAM     DZP 7-CHLORO-1-METHYL-5-PHENYL-1,3-DIHYDRO-2H-1,4-BENZODIAZ
HETNAM   2 DZP EPIN-2-ONE
FORMUL      DZP    C16 H13 Cl1 N2 O1

RESIDUE   DZZ     14
CONECT      O4     2 P1   HO4
CONECT      P1     4 O4   S1   O2   O1
CONECT      S1     1 P1
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   H11  H12  H13
CONECT      O1     2 P1   C2
CONECT      C2     4 O1   H21  H22  H23
xxCONECT      HO4    1 O4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    DZZ             14
HETSYN     DZZ DIMETHYL THIOPHOSPHATE
HETNAM     DZZ O,O-DIMETHYL HYDROGEN THIOPHOSPHATE
FORMUL      DZZ    C2 H7 O3 P1 S1

RESIDUE    E      73
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C10  H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1     3 C2A  C12  H1
CONECT      C2A    3 C1   C3   H2A
CONECT      C3     3 C2A  C3A  H3
CONECT      C3A    3 C3   C4A  C13
CONECT      C4A    3 C3A  C5B  H4A
CONECT      C5B    3 C4A  C5M  H5B
CONECT      C5M    3 C5B  C6B  C14
CONECT      C6B    3 C5M  C6A  H6B
CONECT      C6A    3 C6B  C7   C15
CONECT      C7     4 C6A  O7   C8A  H7
CONECT      O7     2 C7   HO7
CONECT      C8A    4 C7   O8   C9   H8A
CONECT      O8     2 C8A  HO8
CONECT      C9     4 C8A  O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 N6   C9   C15  H10
CONECT      C11    3 C16  C17  H11
CONECT      C12    3 C1   C13  C17
CONECT      C13    3 C3A  C12  C14
CONECT      C14    3 C5M  C13  C16
CONECT      C15    3 C6A  C10  C16
CONECT      C16    3 C11  C14  C15
CONECT      C17    3 C11  C12  H17
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 N6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H2A    1 C2A
CONECT      H3     1 C3
CONECT      H4A    1 C4A
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8A    1 C8A
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
END   
HET    E               73
HETNAM     E   N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDROXY-7,8,9,10-TETRA H
HETNAM   2 E   YDROBENZO[A]PYREN-10-YL])-2'-DEOXY-ADENOSINE-5'-MONOPHO
HETNAM   3 E   SPHATE
FORMUL      E      C30 H28 N5 O9 P1

RESIDUE   E04     62
CONECT      O26    1 C20
CONECT      C20    3 O26  C21  O19
CONECT      C21    4 C20  C25  C24  C22
CONECT      C25    4 C21 H251 H252 H253
CONECT      C24    4 C21 H241 H242 H243
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C17 H231 H232
CONECT      C17    4 C23  O19  C13  C16
CONECT      O19    2 C20  C17
CONECT      C13    4 C17  C18  C14  C12
CONECT      C18    4 C13 H181 H182 H183
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C17  C15 H161 H162
CONECT      C8     4 C14  C9   C7   H8
CONECT      C9     4 C8   C11  C10  H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C13  C11 H121 H122
CONECT      C10    3 C9   C1   C5
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C27  C4
CONECT      C27    3 C3   O29  N28
CONECT      O29    1 C27
CONECT      N28    3 C27 H281 H282
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C8   C6   H71  H72
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    E04             62
HETNAM     E04 3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'
HETNAM   2 E04 -DIMETHYL-6'OXO)TETRAHYDROPYRAN
FORMUL      E04    C25 H33 N1 O3

RESIDUE   E09     39
CONECT      C1     3 C2   C5   N1
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C6   N19
CONECT      C5     3 C1   C6   H51
CONECT      C6     3 C4   C5   O9
CONECT      O8     1 C2
CONECT      O9     1 C6
CONECT      N1     3 C1   C11  C12
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 N1   C11 H121 H122
CONECT      C17    3 C3   C18  C20
CONECT      C18    3 C17  N19  C25
CONECT      N19    3 C4   C18  C31
CONECT      C20    4 C17  O21 H201 H202
CONECT      O21    2 C20  H21
CONECT      C25    4 C18  C26 H251 H252
CONECT      C26    4 C25  C7  H261 H262
CONECT      C7     4 C26  O1   H71  H72
CONECT      C31    4 N19 H311 H312 H313
CONECT      O1     2 C7   HO1
CONECT      H51    1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 O21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      HO1    1 O1
END   
HET    E09             39
HETNAM     E09 3-HYDROXYMETHYL-5-AZIRIDINYL-1METHYL-2-[1H-INDOLE-4,7-D
HETNAM   2 E09 IONE]-PROPANOL
FORMUL      E09    C15 H18 N2 O4

RESIDUE   E10     76
CONECT      C1     3 N2   C6   O7
CONECT      N2     3 C1   C3   H2
CONECT      C3     3 N2   C4   C9
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     1 C1
CONECT      C9     4 C3   C14 H9C1 H9C2
CONECT      C10    4 C4   C13  N17  H10
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      N17    3 C10  C24  H17
CONECT      C24    4 N17  C63 H241 H242
CONECT      C29    3 N30  C34  O35
CONECT      N30    3 C29  C31  H30
CONECT      C31    3 N30  C32  C36
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      O35    1 C29
CONECT      C36    4 C31  C39 H361 H362
CONECT      C37    4 C32  C38  N40  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C36  C38 H391 H392
CONECT      N40    3 C37  C41  H40
CONECT      C41    4 N40  C70 H411 H412
CONECT      C63    4 C24  C64 H631 H632
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C66 H651 H652
CONECT      C66    4 C65  C67 H661 H662
CONECT      C67    4 C66  C68 H671 H672
CONECT      C68    4 C67  C69 H681 H682
CONECT      C69    4 C68  C70 H691 H692
CONECT      C70    4 C41  C69 H701 H702
CONECT      H2     1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 N17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H30    1 N30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H40    1 N40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
END   
HET    E10             76
HETNAM     E10 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-Q
HETNAM   2 E10 UINOLYNYL]-1,10-DIAMINODECANE DIHYDROCHLORIDE
FORMUL      E10    C28 H42 N4 O2

RESIDUE   E12     82
CONECT      C1     3 N2   O7   C6
CONECT      N2     3 C1   C3   H2
CONECT      O7     1 C1
CONECT      C4     3 C5   C10  C3
CONECT      C5     3 C4   C6   H5
CONECT      C14    4 C9   C13 H141 H142
CONECT      N17    3 C24  C10  H17
CONECT      C24    4 N17  C63 H241 H242
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C14  C3  H9C1 H9C2
CONECT      C10    4 C4   N17  C13  H10
CONECT      C13    4 C14  C10 H131 H132
CONECT      C63    4 C24  C64 H631 H632
CONECT      C29    3 N30  C34  O35
CONECT      C3     3 N2   C4   C9
CONECT      N30    3 C29  C31  H30
CONECT      C31    3 N30  C32  C36
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      O35    1 C29
CONECT      C36    4 C31  C39 H361 H362
CONECT      C37    4 C32  C38  N40  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C36  C38 H391 H392
CONECT      N40    3 C37  C41  H40
CONECT      C41    4 N40  C72 H411 H412
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C66 H651 H652
CONECT      C66    4 C65  C67 H661 H662
CONECT      C67    4 C66  C68 H671 H672
CONECT      C68    4 C67  C69 H681 H682
CONECT      C69    4 C68  C70 H691 H692
CONECT      C70    4 C69  C71 H701 H702
CONECT      C71    4 C70  C72 H711 H712
CONECT      C72    4 C41  C71 H721 H722
CONECT      H2     1 N2
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 N17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H30    1 N30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H40    1 N40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
END   
HET    E12             82
HETNAM     E12 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-Q
HETNAM   2 E12 UINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE
FORMUL      E12    C30 H46 N4 O2

RESIDUE   E1H      8
CONECT      N1     2 CA1 HN11
CONECT      CA1    3 N1   CB1 HA12
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT     HN11    1 N1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
END   
HET    E1H              8
HETNAM     E1H ETHANIMINE
FORMUL      E1H    C2 H5 N1

RESIDUE   E1P     28
CONECT      C3     4 C2   N1  H3C1 H3C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     4 C2   C5  H1C1 H1C2
CONECT      C5     4 C1   C4  H5C1 H5C2
CONECT      C4     4 C5   N1  H4C1 H4C2
CONECT      N1     3 C3   C4   C6
CONECT      C6     3 N1   O2   C7
CONECT      O2     1 C6
CONECT      C7     3 C6   O3   O4
CONECT      O3     1 C7
CONECT      O4     2 C7   C8
CONECT      C8     4 O4   C9  H8C1 H8C2
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
END   
HET    E1P             28
HETNAM     E1P ETHYL OXO(PIPERIDIN-1-YL)ACETATE
FORMUL      E1P    C9 H15 N1 O3

RESIDUE   E1X     42
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C10  C6
CONECT      C10    4 N1   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      O6     1 C6
CONECT      C6     3 N1   O6   C5
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H1
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      HN3    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    E1X             42
HETSYN     E1X N1-ETHYL-2'-DEOXYXANTHOSINE 5'-MONOPHOSPHATE
HETNAM     E1X PHOSPHORIC ACID MONO-[5-(1-ETHYL-2,6-DIOXO-1,2,3,6-TETR
HETNAM   2 E1X AHYDRO-PURIN-9-YL)-3-HYDROXY-TETRAHYDRO-FURAN-2-YLMETHY
HETNAM   3 E1X L]ESTER
FORMUL      E1X    C12 H17 N4 O8 P1

RESIDUE   E20     57
CONECT      C1     3 C2   C6   O25
CONECT      C2     3 C1   C3   O27
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   O24
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C4   C8   H91  H92
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C17    4 N14  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      O24    1 C7
CONECT      O25    2 C1   C26
CONECT      C26    4 O25 H261 H262 H263
CONECT      O27    2 C2   C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    E20             57
HETSYN     E20 E2020
HETNAM     E20 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERI
HETNAM   2 E20 DINE
FORMUL      E20    C24 H29 N1 O3

RESIDUE   E2P     54
CONECT      C1     4 C2   H13  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HO6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  H78  H79
CONECT      C12    3 C11  O12  C13
CONECT      O12    1 C12
CONECT      C13    3 C9   C12  C14
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  O21  O20
CONECT      O21    1 C20
CONECT      O20    2 C20  HXT
CONECT      H13    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H78    1 C11
CONECT      H79    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
xxCONECT      HXT    1 O20
END   
HET    E2P             54
HETNAM     E2P PROSTAGLANDIN B2
FORMUL      E2P    C20 H30 O4

RESIDUE   E3G     62
CONECT      C1'    4 C2'  O7'  O20  H1'
CONECT      C2'    4 C1'  C3'  O8'  H2'
CONECT      C3'    4 C2'  C4'  O9'  H3'
CONECT      C4'    4 C3'  C5'  O10  H4'
CONECT      C5'    4 C4'  C6'  O7'  H5'
CONECT      C6'    3 C5'  O11  O12
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O19
CONECT      C18    4 C13 H181 H182 H183
CONECT      O8'    2 C2'  HO8
CONECT      O9'    2 C3'  HO9
CONECT      O10    2 C4'  HO1
CONECT      O11    1 C6'
CONECT      O12    2 C6'  HO2
CONECT      O7'    2 C1'  C5'
CONECT      O20    2 C1'  C3
CONECT      O19    1 C17
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO8    1 O8'
CONECT      HO9    1 O9'
CONECT      HO1    1 O10
xxCONECT      HO2    1 O12
END   
HET    E3G             62
HETNAM     E3G ESTRONE BETA-D-GLUCURONIDE
FORMUL      E3G    C24 H30 O8

RESIDUE   E3O     45
CONECT      C2     4 C3   C12  C21  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6   C7   C10
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     4 C5   O1   C8   H7
CONECT      O1     2 C7   H1
CONECT      C8     4 C7   O2   C9   H8
CONECT      O2     2 C8   HA
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C5   C9   C12  H10
CONECT      C12    4 C2   C10  C14  H12
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  O3   C19
CONECT      O3     2 C18  H3
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C2   C16  C20
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H12    1 C12
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H1     1 O1
CONECT      H8     1 C8
CONECT      HA     1 O2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H3     1 O3
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    E3O             45
HETNAM     E3O (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL
FORMUL      E3O    C18 H24 O3

RESIDUE   E4D     62
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C33
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N28  C32 H331 H332
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    E4D             62
HETSYN     E4D COMPOUND 4-D
HETNAM     E4D (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHY
HETNAM   2 E4D DRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL
FORMUL      E4D    C27 H29 N1 O4 S1

RESIDUE   E4H     49
CONECT      CAD    4 CAR HAD1 HAD2 HAD3
CONECT      CAR    4 CAD  CAL  CAT  HAR
CONECT      CAL    4 CAR  CAQ HAL1 HAL2
CONECT      CAQ    4 CAL  CAC  CAN  HAQ
CONECT      CAC    4 CAQ HAC1 HAC2 HAC3
CONECT      CAN    3 CAQ  OAF  CAI
CONECT      OAF    1 CAN
CONECT      CAI    3 CAN  CAJ  HAI
CONECT      CAJ    3 CAI  CAP  HAJ
CONECT      CAP    4 CAJ  CAB  CAU  HAP
CONECT      CAB    4 CAP HAB1 HAB2 HAB3
CONECT      CAU    4 CAP  CAK  OAM  HAU
CONECT      CAK    4 CAU  CAA HAK1 HAK2
CONECT      CAA    4 CAK HAA1 HAA2 HAA3
CONECT      OAM    2 CAU  CAO
CONECT      CAO    3 OAM  OAG  CAS
CONECT      OAG    1 CAO
CONECT      CAS    4 CAO  CAE  CAT  HAS
CONECT      CAE    4 CAS HAE1 HAE2 HAE3
CONECT      CAT    4 CAR  CAS  OAH  HAT
CONECT      OAH    2 CAT HOAH
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAR    1 CAR
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAQ    1 CAQ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAU    1 CAU
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAS    1 CAS
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HAT    1 CAT
CONECT     HOAH    1 OAH
END   
HET    E4H             49
HETNAM     E4H (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TE
HETNAM   2 E4H TRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
FORMUL      E4H    C17 H28 O4

RESIDUE   E4N     29
CONECT      N      4 C11  C21  C31  C41
CONECT      C11    4 N    C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C21    4 N    C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C31    4 N    C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C41    4 N    C42 H411 H412
CONECT      C42    4 C41 H421 H422 H423
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    E4N             29
HETNAM     E4N TETRAETHYLAMMONIUM ION
FORMUL      E4N    C8 H20 N1 1+

RESIDUE   E4P     21
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   H41  H42
CONECT      O4     2 C4   P
CONECT      P      4 O4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    E4P             21
HETNAM     E4P ERYTHOSE-4-PHOSPHATE
FORMUL      E4P    C4 H9 O7 P1

RESIDUE   E64     55
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C6   HN1
CONECT      C6     4 N1   C7   C11  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    3 C6   O5   N2
CONECT      O5     1 C11
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N3  H151 H152
CONECT      N3     3 C15  C16  HN3
CONECT      C16    3 N3   N4   N5
CONECT      N4     3 C16 HN41 HN42
CONECT      N5     3 C16 HN51 HN52
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    E64             55
HETNAM     E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]
HETNAM   2 E64 -GUANIDINE
FORMUL      E64    C15 H30 N5 O5 1+

RESIDUE   E6C     50
CONECT      O1     2 C3   HO1
CONECT      C2     4 C3   C16  H21  H22
CONECT      C3     4 O1   C2   C4   H3
CONECT      C4     3 C3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   HN6
CONECT      C7     4 N6   C8   C19  H7
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  HN1
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C2   O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  HO8
CONECT      C19    4 C7   C20 H191 H192
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      HN1    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
xxCONECT      HO8    1 O18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    E6C             50
HETNAM     E6C N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL-
HETNAM   2 E6C BUTANE
FORMUL      E6C    C15 H28 N2 O5

RESIDUE   E89     42
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C7   C4
CONECT      C7     3 C3   O24  N8
CONECT      O24    1 C7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   N25  N10
CONECT      N25    3 C9  H251 H252
CONECT      N10    2 C9   C4
CONECT      C4     3 C3   N10  C5
CONECT      C5     3 C4   C14  C6
CONECT      C14    4 C5   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  O22  C18
CONECT      O22    2 C19  C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C6     3 C5   N13  C1
CONECT      N13    2 C6   C12
CONECT      C12    3 N13  N11  H12
CONECT      N11    3 C12  C1   H11
CONECT      C1     3 C2   C6   N11
CONECT      H2     1 C2
CONECT      HN8    1 N8
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT      H11    1 N11
END   
HET    E89             42
HETNAM     E89 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMI
HETNAM   2 E89 DAZO[4,5-G]QUINAZOLIN-8-ONE
FORMUL      E89    C18 H17 N5 O2

RESIDUE   E96     50
CONECT      OA     2 C1A  HOA
CONECT      C1A    3 OA   C2A  C4A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C6A  H3A
CONECT      C4A    3 C1A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C3A  C5A  C1B
CONECT      C1B    3 C6A  N2B  N3B
CONECT      N2B    3 C1B  C5B  H2B
CONECT      N3B    2 C1B  C4B
CONECT      C4B    3 N3B  C5B  C7B
CONECT      C5B    3 N2B  C4B  C6B
CONECT      C6B    3 C5B  C9B  H6B
CONECT      C7B    3 C4B  C8B  H7B
CONECT      C8B    3 C7B  C9B  H8B
CONECT      C9B    3 C6B  C8B  C9C
CONECT      C9C    3 C9B  C8C  C6C
CONECT      C8C    3 C9C  C7C  H8C
CONECT      C7C    3 C8C  C4C  H7C
CONECT      C6C    3 C9C  C5C  H6C
CONECT      C5C    3 C6C  C4C  N2C
CONECT      C4C    3 C7C  C5C  N3C
CONECT      N3C    2 C4C  C1C
CONECT      N2C    3 C5C  C1C  H2C
CONECT      C1C    3 N3C  N2C  C6D
CONECT      C6D    3 C1C  C5D  C3D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C1D  H4D
CONECT      C3D    3 C6D  C2D  H3D
CONECT      C2D    3 C3D  C1D  H2D
CONECT      C1D    3 C4D  C2D  OD
CONECT      OD     2 C1D  HOD
CONECT      HOA    1 OA
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H2B    1 N2B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT      H8C    1 C8C
CONECT      H7C    1 C7C
CONECT      H6C    1 C6C
CONECT      H2C    1 N2C
CONECT      H5D    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT      HOD    1 OD
END   
HET    E96             50
HETNAM     E96 4-{[4-HYDROXY-PHENYL]-1H-BENZIMIDAZOLE-5-YL}-BENZIMIDAZ
HETNAM   2 E96 OLE-2-YL-[4-HYDROXY-BENZENE]
FORMUL      E96    C26 H18 N4 O2

RESIDUE   E97     84
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   N16
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   N18
CONECT      C7     3 C4   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  N13
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C10  C11  N15
CONECT      N13    3 C10  C14  H13
CONECT      C14    3 N13  N15  C19
CONECT      N15    2 C12  C14
CONECT      N16    2 C2   C17
CONECT      C17    3 N16  N18  C25
CONECT      N18    3 C6   C17  H18
CONECT      C19    3 C14  C20  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C24  O36
CONECT      C23    3 C19  C24  H23
CONECT      C24    3 C22  C23  H24
CONECT      C25    3 C17  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  O31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    2 C28  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  N35 H341 H342
CONECT      N35    3 C34  C43  C44
CONECT      O36    2 C22  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  N40 H391 H392
CONECT      N40    3 C39  C41  C42
CONECT      C41    4 N40 H411 H412 H413
CONECT      C42    4 N40 H421 H422 H423
CONECT      C43    4 N35 H431 H432 H433
CONECT      C44    4 N35 H441 H442 H443
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 N13
CONECT      H18    1 N18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    E97             84
HETNAM     E97 [3-(4-{2'-[4-(3-DIMETHYLAMINO-PROPOXY)-PHENYL]-3H,3'H-[
HETNAM   2 E97 5,5']BIBENZOIMIDAZOLYL-2-YL}-PHENOXY)-PROPYL]-DIMETHYL-
HETNAM   3 E97 AMINE
FORMUL      E97    C36 H40 N6 O2

RESIDUE   EA1     17
CONECT      N7     2 C8   C5
CONECT      C8     3 N7   N9   H8
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C4   C2
CONECT      N9     3 C8   C4   HN9
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6   C11
CONECT      C11    3 N6   C10  H11
CONECT      N1     3 C6   C10  C2
CONECT      C10    3 C11  N1   H10
CONECT      C2     3 N3   N1   H2
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H2     1 C2
END   
HET    EA1             17
HETSYN     EA1 1,N6-ETHENOADENINE
HETNAM     EA1 3H-IMIDAZO[2,1-I]PURINE
FORMUL      EA1    C7 H5 N5

RESIDUE   EA2     21
CONECT      O1P    2 P1   H1P
CONECT      O2P    1 P1
CONECT      P1     4 O1P  O2P  O4P  O3P
CONECT      O4P    2 P1   P2
CONECT      O5P    2 P2   H5P
CONECT      O6P    1 P2
CONECT      P2     4 O4P  O5P  O6P  O7P
CONECT      O7P    2 P2   C1
CONECT      C1     4 O7P  C2   H11  H12
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2  HN31 HN32
CONECT      O3P    2 P1   H3P
xxCONECT      H1P    1 O1P
xxCONECT      H5P    1 O5P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
xxCONECT      H3P    1 O3P
END   
HET    EA2             21
HETNAM     EA2 AMINOETHANOLPYROPHOSPHATE
FORMUL      EA2    C2 H9 N1 O7 P2

RESIDUE   EA5     46
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      OP4    2 P    C5A
CONECT      C5A    4 OP4  C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      N4A    3 C4A  C   HN4A
CONECT      N4     3 CA  HN41 HN42
CONECT      CA     4 N4   C    CB   HA
CONECT      C      4 N4A  CA   H1   H2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HN4A    1 N4A
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HA     1 CA
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    EA5             46
HETNAM     EA5 (4S)-4-AMINO-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)M
HETNAM   2 EA5 ETHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID
FORMUL      EA5    C13 H22 N3 O7 P1

RESIDUE   EAA     31
CONECT      C1     3 O2   C2   C6
CONECT      O2     2 C1   C12
CONECT      C2     3 C1   CL1  C3
CONECT      CL1    1 C2
CONECT      C3     3 C2   CL2  C4
CONECT      CL2    1 C3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O1   C8
CONECT      O1     1 C7
CONECT      C8     3 C7   C9   C11
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 C8  H111 H112
CONECT      C12    4 O2   C13 H121 H122
CONECT      C13    3 C12  O    OXT
CONECT      O      1 C13
CONECT      OXT    2 C13  HXT
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT      HXT    1 OXT
END   
HET    EAA             31
HETNAM     EAA ETHACRYNIC ACID
FORMUL      EAA    C13 H12 Cl2 O4

RESIDUE   EAB     35
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA2  HA3
CONECT      CB     3 CA   CG2  CG1
CONECT      CG2    3 CB   CD2  HG2
CONECT      CD2    3 CG2  CE   HD2
CONECT      CE     3 CD2  CD1  HE
CONECT      CD1    3 CE   CG1  NG
CONECT      CG1    3 CB   CD1  HG1
CONECT      NG     2 CD1  NI
CONECT      NI     2 NG   CI
CONECT      CI     3 NI   CJ2  CJ1
CONECT      CJ2    3 CI   CK2  HJ2
CONECT      CK2    3 CJ2  CL   HK2
CONECT      CL     3 CK2  CK1  HL
CONECT      CK1    3 CL   CJ1  CM
CONECT      CJ1    3 CI   CK1  HJ1
CONECT      CM     4 CK1  C    HM3  HM2
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HG2    1 CG2
CONECT      HD2    1 CD2
CONECT      HE     1 CE
CONECT      HG1    1 CG1
CONECT      HJ2    1 CJ2
CONECT      HK2    1 CK2
CONECT      HL     1 CL
CONECT      HJ1    1 CJ1
CONECT      HM3    1 CM
CONECT      HM2    1 CM
CONECT      HXT    1 OXT
END   
HET    EAB             35
HETNAM     EAB (3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC A
HETNAM   2 EAB CID
FORMUL      EAB    C15 H15 N3 O2

RESIDUE   EAD     90
CONECT      P1     4 O1   O2   O3   O7
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H11 H12A
CONECT      C2     4 C1   O4   C3   H2
CONECT      O4     2 C2   C5
CONECT      C3     4 C2   O5   C4   H3
CONECT      O5     2 C3   HO5
CONECT      C4     4 C3   O6   C5   H4
CONECT      O6     2 C4   HO6
CONECT      C5     4 O4   C4   N1   H5
CONECT      N1     3 C5   C6   C10
CONECT      C6     3 N1   N2   H6
CONECT      N2     2 C6   C7
CONECT      C7     3 N2   C8   C10
CONECT      C8     3 C7   N3   N4
CONECT      N3     3 C8  HN31 HN32
CONECT      N4     2 C8   C9
CONECT      C9     3 N4   N5   H9
CONECT      N5     2 C9   C10
CONECT      C10    3 N1   C7   N5
CONECT      O7     2 P1   P2
CONECT      P2     4 O7   O8   O9   O10
CONECT      O8     1 P2
CONECT      O9     2 P2   HO9
CONECT      O10    2 P2   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O11  C13  H12
CONECT      O11    2 C12  C15
CONECT      C13    4 C12  O12  C14  H1
CONECT      O12    2 C13  H7
CONECT      C14    4 C13  O13  C15  H14
CONECT      O13    2 C14  H13
CONECT      C15    4 O11  C14  N6   H15
CONECT      N6     3 C15  C16  C21
CONECT      C16    3 N6   C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  O14  N7
CONECT      O14    1 C18
CONECT      N7     3 C18 HN71 HN72
CONECT      C19    4 C17  C20  C22  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N6   C20  H21
CONECT      C22    3 C19  O15  C25
CONECT      O15    1 C22
CONECT      N8     2 C23  C27
CONECT      C23    3 N8   C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C22  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N8   C26  C28
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
xxCONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H9     1 C9
xxCONECT      HO9    1 O9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H1     1 C13
CONECT      H7     1 O12
CONECT      H14    1 C14
CONECT      H13    1 O13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    EAD             90
HETSYN     EAD 2-ETHYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEO
HETSYN   2 EAD TIDE
HETNAM     EAD {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISON
HETNAM   2 EAD ICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURA
HETNAM   3 EAD N-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-
HETNAM   4 EAD 3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIP
HETNAM   5 EAD HOSPHATE
FORMUL      EAD    C29 H36 N8 O15 P2

RESIDUE   EAL     49
CONECT      O1     1 C1
CONECT      O2     2 C3   H2
CONECT      O3     1 C3
CONECT      O4     2 C9   H4
CONECT      O5     1 C9
CONECT      N1     3 C2   C4   H1
CONECT      N2     3 C1   C5   C8
CONECT      C1     3 O1   N2   C2
CONECT      C2     4 N1   C1   C10  HA
CONECT      C3     3 O2   O3   C4
CONECT      C4     4 N1   C3   C14  HB
CONECT      C5     4 N2   C6   C9   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 N2   C7  H8C1 H8C2
CONECT      C9     3 O4   O5   C5
CONECT      C10    4 C2  H101 H102 H103
CONECT      C14    4 C4   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      H2     1 O2
CONECT      H4     1 O4
CONECT      H1     1 N1
CONECT      HA     1 C2
CONECT      HB     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    EAL             49
HETSYN     EAL ENALAPRILAT INHIBITOR
HETNAM     EAL 1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANO
HETNAM   2 EAL YL)-L-PROLINE
FORMUL      EAL    C18 H24 N2 O5

RESIDUE   EAP     14
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    HO3
CONECT      O4     2 P    C1
CONECT      P      4 O1   O2   O3   O4
CONECT      C1     3 O4   C2   H11
CONECT      C2     3 C1   N3   H21
CONECT      N3     3 C2  HN31 HN32
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    EAP             14
HETNAM     EAP 2-AMINO-VINYL-PHOSPHATE
FORMUL      EAP    C2 H6 N1 O4 P1

RESIDUE   EB1     79
CONECT      O2     2 C3   HO2
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C27  H25
CONECT      C27    4 C25  C26  C28  O3
CONECT      O1     2 C1   HO1
CONECT      C26    4 C27  C31 H261 H262
CONECT      C28    4 C27  C30 H281 H282
CONECT      O3     2 C27  HO3
CONECT      C30    4 C28 H301 H302 H303
CONECT      C31    4 C26 H311 H312 H313
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      HO1    1 O1
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HO3    1 O3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    EB1             79
HETSYN     EB1 5-{2-[1-(6-ETHYL-6-HYDROXY-1-METHYL-OCTA-2,4-DIENYL)-7A
HETSYN   2 EB1 -METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYL
HETSYN   3 EB1 ENE-CYCLOHEXANE-1,3-DIOL; 22-24-DIENE-24A,26A,27A,TRIHO
HETSYN   4 EB1 MO-1ALPHA,25-DIHYDROXYVITAMIN D3
HETNAM     EB1 SEOCALCITOL
FORMUL      EB1    C30 H46 O3

RESIDUE   EBG     35
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   O9  H101 H102
CONECT      O9     2 C9   C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    EBG             35
HETSYN     EBG 3,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE
HETNAM     EBG 2-HYDROXYMETHYL-6-(2-OXIRANYL-ETHOXY)-TETRAHYDRO-PYRAN-
HETNAM   2 EBG 3,4,5-TRIOL
FORMUL      EBG    C10 H18 O7

RESIDUE   EBP     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   P    H71  H72
CONECT      C8     4 C4   H81  H82  H83
CONECT      C9     4 C10  O1   H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C12  O2  H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      P      4 C7   O1   O2   O3
CONECT      O1     2 C9   P
CONECT      O2     2 C11  P
CONECT      O3     1 P
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    EBP             35
HETNAM     EBP DIETHYL 4-METHYLBENZYLPHOSPHONATE
FORMUL      EBP    C12 H19 O3 P1

RESIDUE   EBS     50
CONECT      C1     3 C2   C3   S9
CONECT      C2     3 C1   C4   N7
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   S26
CONECT      C6     3 C4   C5   H6
CONECT      N7     3 C2   C8   C24
CONECT      C8     3 N7   S9   N20
CONECT      S9     2 C1   C8
CONECT      C10    3 C11  C12  S18
CONECT      C11    3 C10  C13  N16
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C15  S23
CONECT      C15    3 C13  C14  H15
CONECT      N16    3 C11  C17  C21
CONECT      C17    3 N16  S18  N19
CONECT      S18    2 C10  C17
CONECT      N19    2 C17  N20
CONECT      N20    2 C8   N19
CONECT      C21    4 N16  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      S23    4 C14  O39  O48  O49
CONECT      C24    4 N7   C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      S26    4 C5   O45  O46  O47
CONECT      O39    2 S23  H39
CONECT      O45    1 S26
CONECT      O46    1 S26
CONECT      O47    2 S26  H47
CONECT      O48    1 S23
CONECT      O49    1 S23
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H39    1 O39
CONECT      H47    1 O47
END   
HET    EBS             50
HETNAM     EBS 3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3
HETNAM   2 EBS H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM
FORMUL      EBS    C18 H18 N4 O6 S4

RESIDUE   EBW     68
CONECT      C1     3 C2   C5   O1
CONECT      C2     4 C1   C6   H22  H21
CONECT      C5     4 C1   C13  H52  H51
CONECT      C6     4 C2   C7   H62  H61
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N2
CONECT      C11    3 C10  C12  H11
CONECT      N1     4 C17  C20  C21  C22
CONECT      N2     4 C10  C24  C25  C26
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C5   C14 H132 H131
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 N1   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 N1  H203 H202 H201
CONECT      C21    4 N1  H213 H212 H211
CONECT      C22    4 N1   C23 H222 H221
CONECT      C23    3 C22  C29  H23
CONECT      C24    4 N2   C27 H242 H241
CONECT      C25    4 N2  H253 H252 H251
CONECT      C26    4 N2  H263 H262 H261
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27 H282 H281
CONECT      C29    3 C23 H292 H291
CONECT      O1     1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H23    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H263    1 C26
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT      H27    1 C27
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H292    1 C29
CONECT     H291    1 C29
END   
HET    EBW             68
HETNAM     EBW 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENT
HETNAM   2 EBW YL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM
FORMUL      EBW    C27 H38 N2 O1 2+

RESIDUE   ECA     69
CONECT      O20    2 C17  H20
CONECT      C17    3 O20  C18  C16
CONECT      C18    3 C17  O19  C13
CONECT      O19    2 C18  H19
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  C11
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      N10    3 C11  C9   H10
CONECT      C9     4 N10  C2  H9C1 H9C2
CONECT      C2     3 C9   C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C8   C5
CONECT      C8     4 C4   N21 H8C1 H8C2
CONECT      N21    3 C8   C22  H21
CONECT      C22    3 N21  O23  C24
CONECT      O23    1 C22
CONECT      C24    3 C22  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  O31  C29
CONECT      O31    2 C28  H31
CONECT      C29    3 C24  C28  O30
CONECT      O30    2 C29  H30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N32 H7C1 H7C2
CONECT      N32    3 C7   C33  H32
CONECT      C33    3 N32  O34  C35
CONECT      O34    1 C33
CONECT      C35    3 C33  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  O42  C40
CONECT      O42    2 C39  H42
CONECT      C40    3 C35  C39  O41
CONECT      O41    2 C40  H41
CONECT      H20    1 O20
CONECT      H19    1 O19
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H10    1 N10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H21    1 N21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H31    1 O31
CONECT      H30    1 O30
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H32    1 N32
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H42    1 O42
CONECT      H41    1 O41
END   
HET    ECA             69
HETNAM     ECA N,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-D
HETNAM   2 ECA IHYDROXYBENZAMIDE)
FORMUL      ECA    C30 H27 N3 O9

RESIDUE   ECG     31
CONECT      C21    4 C24  C18 H211 H212
CONECT      C24    4 C21  C26  N12  H24
CONECT      C26    4 C24  C29 H261 H262
CONECT      C29    4 C26  O1   C8   H29
CONECT      O1     2 C29  HO1
CONECT      C18    4 C21  C10 H181 H182
CONECT      C10    4 C18  N12  C8   H10
CONECT      N12    3 C24  C10  C14
CONECT      C8     4 C29  C10  C6   H8
CONECT      C6     3 C8   O5   O7
CONECT      O5     2 C6   C1
CONECT      C1     4 O5   H11  H12  H13
CONECT      O7     1 C6
CONECT      C14    4 N12 H141 H142 H143
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT      HO1    1 O1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    ECG             31
HETSYN     ECG ECGONINE METHYL ESTER
HETNAM     ECG 3-HYDROXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXY
HETNAM   2 ECG LIC ACID METHYL ESTER
FORMUL      ECG    C10 H17 N1 O3

RESIDUE   ECO     51
CONECT      C1     3 C2   C10  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   N19
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9   C14  HC8
CONECT      C9     4 C8   C10  C11  HC9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17 H17O
CONECT      C18    4 C13 H181 H182 H183
CONECT      N19    2 C6   O19
CONECT      O19    2 N19  C19
CONECT      C19    4 O19  C20 H191 H192
CONECT      C20    3 C19  O20  O21
CONECT      O20    2 C20  H20
CONECT      O21    1 C20
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H17O    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
xxCONECT      H20    1 O20
END   
HET    ECO             51
HETNAM     ECO ESTRADIOL-6 CARBOXYL-METHYL-OXIME
FORMUL      ECO    C20 H25 N1 O5

RESIDUE   ECQ     28
CONECT      OAD    1 CD2
CONECT      CD2    3 OAD  CG   NAH
CONECT      CG     4 CD2  CD1  CB   HG
CONECT      CD1    4 CG   CAE HD11 HD12
CONECT      CAE    4 CD1  NAH HAE1 HAE2
CONECT      NAH    3 CD2  CAE  HAH
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      4 CA   O    CMK  H
CONECT      O      2 C    HO
CONECT      CMK    4 C   HMK1 HMK2 HMK3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT     HMK3    1 CMK
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HAH    1 NAH
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT      H      1 C
CONECT      HO     1 O
END   
HET    ECQ             28
HETNAM     ECQ (3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE
FORMUL      ECQ    C8 H16 N2 O2

RESIDUE   ECS     45
CONECT      C1     3 C10  C2   H1
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C14  C7   C9   H8
CONECT      C9     4 C10  C11  C8   H9
CONECT      O17    2 C17  HA
CONECT      O3     2 C3   H3
CONECT      O2     2 C2   H2
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H8     1 C8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HA     1 O17
CONECT      H2     1 O2
CONECT      H4     1 C4
CONECT      H3     1 O3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
END   
HET    ECS             45
HETNAM     ECS 2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE
FORMUL      ECS    C18 H24 O3

RESIDUE   ECT     97
CONECT      C1     4 C2   O27 H11A H12A
CONECT      C2     4 C1   C3   N22  H2
CONECT      C3     3 C2   C4   C19
CONECT      C4     3 C3   O5   C8
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     3 C4   O7   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    4 C9   H11  H12  H13
CONECT      C14    3 C9   O15  C19
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    3 C3   C14  C20
CONECT      C20    4 C19  C21  S    H20
CONECT      C21    4 C20  N22  C44  H21
CONECT      N22    3 C2   C21  C40
CONECT      S      2 C20  C23
CONECT      C23    4 S    C24 H231 H232
CONECT      C24    4 C23  C25  C28  N39
CONECT      C25    3 C24  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C1   C25
CONECT      C28    3 C24  C29  C36
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  O31  C33
CONECT      O31    2 C30  C32
CONECT      C32    4 O31 H321 H322 H323
CONECT      C33    3 C30  O34  C35
CONECT      O34    2 C33  H34
CONECT      C35    3 C33  C36  H35
CONECT      C36    3 C28  C35  C37
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  N39 H381 H382
CONECT      N39    3 C24  C38  H39
CONECT      C40    4 N22  O40  C41  H40
CONECT      O40    2 C40  H42
CONECT      C41    4 C40  N42  C54  H41
CONECT      N42    3 C41  C43  C44
CONECT      C43    4 N42 H431 H432 H433
CONECT      C44    4 C21  N42  C45  H44
CONECT      C45    3 C44  C46  C53
CONECT      C46    3 C45  O47  C47
CONECT      O47    2 C46  H47
CONECT      C47    3 C46  O48  C50
CONECT      O48    2 C47  C49
CONECT      C49    4 O48 H491 H492 H493
CONECT      C50    3 C47  C51  C52
CONECT      C51    4 C50 H511 H512 H513
CONECT      C52    3 C50  C53  H52
CONECT      C53    3 C45  C52  C54
CONECT      C54    4 C41  C53 H541 H542
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H34    1 O34
CONECT      H35    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 N39
CONECT      H40    1 C40
CONECT      H42    1 O40
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H44    1 C44
CONECT      H47    1 O47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H52    1 C52
CONECT     H541    1 C54
CONECT     H542    1 C54
END   
HET    ECT             97
HETNAM     ECT ECTEINASCIDIN 743
FORMUL      ECT    C39 H43 N3 O11 S1

RESIDUE   EDA     38
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   C10
CONECT      C6     3 N1   N6   C5
CONECT      C10    3 N1   C11  H10
CONECT      C11    3 C10  N6   H11
CONECT      N6     2 C6   C11
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    EDA             38
HETNAM     EDA 3-[2-DEOXY-RIBOFURANOSYL]-3H-1,3,4,5A,8-PENTAAZA-AS-IND
HETNAM   2 EDA ACENE-5'-MONOPHOSPHATE
FORMUL      EDA    C12 H14 N5 O6 P1

RESIDUE   EDC     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C8
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   C7   HN4
CONECT      C7     3 N4   C8   H7
CONECT      C8     3 N3   C7   H8
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    EDC             37
HETNAM     EDC N3,N4-ETHENO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      EDC    C11 H15 N3 O7 P1 1+

RESIDUE   EDE    114
CONECT      N1     3 C2   C30  H1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   O42  H3
CONECT      C4     3 C3   N5   O43
CONECT      N5     3 C4   C6   H5
CONECT      C6     4 N5   C7   C45  H6
CONECT      C7     3 C6   N8   O44
CONECT      N8     3 C7   C9   H8
CONECT      C9     4 N8   C10  C47  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  N50  H13
CONECT      C14    4 C13  C15  O51  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  N17  O52
CONECT      N17    3 C16  C18  H17
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    3 C18  N20  O53
CONECT      N20    3 C19  C21  H20
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  N54  N55
CONECT      C30    3 N1   C31  O41
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  N33  C34  H32
CONECT      N33    3 C32 H331 H332
CONECT      C34    3 C32  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  O40
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      O40    2 C37  H40
CONECT      O41    1 C30
CONECT      O42    2 C3   H42
CONECT      O43    1 C4
CONECT      O44    1 C7
CONECT      C45    4 C6   N46 H451 H452
CONECT      N46    3 C45 H461 H462
CONECT      C47    3 C9   O48  O49
CONECT      O48    1 C47
CONECT      O49    2 C47  H49
CONECT      N50    3 C13 H501 H502
CONECT      O51    2 C14  H51
CONECT      O52    1 C16
CONECT      O53    1 C19
CONECT      N54    2 C29  H54
CONECT      N55    3 C29 H551 H552
CONECT      H1     1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 O40
CONECT      H42    1 O42
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 N46
CONECT     H462    1 N46
xxCONECT      H49    1 O49
CONECT     H501    1 N50
CONECT     H502    1 N50
CONECT      H51    1 O51
CONECT      H54    1 N54
CONECT     H551    1 N55
CONECT     H552    1 N55
END   
HET    EDE            114
HETNAM     EDE EDEINE B
FORMUL      EDE    C34 H59 N11 O10

RESIDUE   EDO     10
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    EDO             10
HETSYN     EDO ETHYLENE GLYCOL
HETNAM     EDO 1,2-ETHANEDIOL
FORMUL      EDO    C2 H6 O2

RESIDUE   EDR     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C4   HO4
CONECT      N2     4 C2   C7   C8   C9
CONECT      C7     4 N2   H71  H72  H73
CONECT      C8     4 N2   H81  H82  H83
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    EDR             28
HETNAM     EDR EDROPHONIUM ION
FORMUL      EDR    C10 H16 N1 O1 1+

RESIDUE   EDT     36
CONECT      O20    2 C5   H20
CONECT      C5     3 O20  O19  C4
CONECT      O19    1 C5
CONECT      C4     4 C5   N3  H041 H042
CONECT      N3     3 C4   C2   C6
CONECT      C2     4 N3   C1  H021 H022
CONECT      C1     3 C2   O18  O17
CONECT      O18    1 C1
CONECT      O17    2 C1   H17
CONECT      C6     4 N3   C7  H061 H062
CONECT      C7     4 C6   N8  H071 H072
CONECT      N8     3 C7   C9   C11
CONECT      C9     4 N8   C10 H091 H092
CONECT      C10    3 C9   O16  O15
CONECT      O16    2 C10  H16
CONECT      O15    1 C10
CONECT      C11    4 N8   C12 H111 H112
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H14
CONECT      H20    1 O20
CONECT     H041    1 C4
CONECT     H042    1 C4
CONECT     H021    1 C2
CONECT     H022    1 C2
CONECT      H17    1 O17
CONECT     H061    1 C6
CONECT     H062    1 C6
CONECT     H071    1 C7
CONECT     H072    1 C7
CONECT     H091    1 C9
CONECT     H092    1 C9
xxCONECT      H16    1 O16
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT      H14    1 O14
END   
HET    EDT             36
HETNAM     EDT {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO
HETNAM   2 EDT }-ACETIC ACID
FORMUL      EDT    C10 H16 N2 O8

RESIDUE   EEB     78
CONECT      N1U    3 C2U  C6U  C1D
CONECT      C2U    3 N1U  N3U  O2U
CONECT      N3U    3 C2U  C4U HN3U
CONECT      C4U    3 N3U  C5U  O4U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      O2U    1 C2U
CONECT      O4U    1 C4U
CONECT      C1D    4 N1U  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2U
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3U
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 PB   C1
CONECT      O3     2 C3   C2E
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      C1E    3 C2E  O1E  O2E
CONECT      C2E    4 O3   C1E  C3E  H2E
CONECT      C3E    4 C2E  C4E HE31 HE32
CONECT      C4E    4 C3E HE41 HE42 HE43
CONECT      O1E    1 C1E
CONECT      O2E    2 C1E HO2E
CONECT     HN3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2U    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3U    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H2E    1 C2E
CONECT     HE31    1 C3E
CONECT     HE32    1 C3E
CONECT     HE41    1 C4E
CONECT     HE42    1 C4E
CONECT     HE43    1 C4E
xxCONECT     HO2E    1 O2E
END   
HET    EEB             78
HETNAM     EEB URIDINE-DIPHOSPHATE-3(N-ACETYLGLUCOSAMINYL)BUTYRIC ACID
FORMUL      EEB    C21 H33 N3 O19 P2

RESIDUE   EEE     14
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   H21  H22  H23
CONECT      O1     1 C1
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    EEE             14
HETNAM     EEE ETHYL ACETATE
FORMUL      EEE    C4 H8 O2

RESIDUE   EFC     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   H11  H12
CONECT      C2     4 C1   F2   H21  H22
CONECT      F2     1 C2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HXT    1 OXT
END   
HET    EFC             21
HETNAM     EFC S,S-(2-FLUOROETHYL)THIOCYSTEINE
FORMUL      EFC    C5 H10 F1 N1 O2 S2

RESIDUE   EFS     14
CONECT      C12    4 C11 H121 H122 H123
CONECT      C11    4 C12  O2  H111 H112
CONECT      O2     2 C11  P
CONECT      P      4 O2   O4   O1   O3
CONECT      O4     2 P    HO4
CONECT      O1     2 P    HO1
CONECT      O3     1 P
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT      HO4    1 O4
xxCONECT      HO1    1 O1
END   
HET    EFS             14
HETNAM     EFS ETHYL DIHYDROGEN PHOSPHATE
FORMUL      EFS    C2 H7 O4 P1

RESIDUE   EFZ     30
CONECT      CL     1 C4
CONECT      F1     1 C13
CONECT      F2     1 C13
CONECT      F3     1 C13
CONECT      O1     1 C14
CONECT      O2     2 C7   C14
CONECT      N      3 C1   C14  HN
CONECT      C1     3 N    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 CL   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 O2   C6   C8   C13
CONECT      C8     2 C7   C9
CONECT      C9     2 C8   C10
CONECT      C10    4 C9   C11  C12 H101
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C10  C11 H121 H122
CONECT      C13    4 F1   F2   F3   C7
CONECT      C14    3 O1   O2   N
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    EFZ             30
HETSYN     EFZ DMP-266
HETNAM     EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4
HETNAM   2 EFZ -DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE
FORMUL      EFZ    C14 H9 Cl1 F3 N1 O2

RESIDUE   EG1     50
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O3   N2
CONECT      O3     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   O4   H91  H92
CONECT      O4     2 C9   C10
CONECT      C10    4 O4   C11 H101 H102
CONECT      C11    4 C10  O5  H111 H112
CONECT      O5     2 C11  C12
CONECT      C12    4 O5   C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  HN3
CONECT      C14    3 N3   O6   C15
CONECT      O6     1 C14
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15 HN41 HN42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN3    1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    EG1             50
HETNAM     EG1 AMINOMETHYLENECARBONYLAMINODI(ETHYLOXY)ETHYLAMINOCARBON
HETNAM   2 EG1 YLBENZENESULFONAMIDE
FORMUL      EG1    C15 H24 N4 O6 S1

RESIDUE   EG2     43
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O3   N2
CONECT      O3     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   O4   H91  H92
CONECT      O4     2 C9   C10
CONECT      C10    4 O4   C11 H101 H102
CONECT      C11    4 C10  O5  H111 H112
CONECT      O5     2 C11  C12
CONECT      C12    4 O5   C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13 HN31 HN32
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    EG2             43
HETNAM     EG2 AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE
FORMUL      EG2    C13 H21 N3 O5 S1

RESIDUE   EG3     63
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O3   N2
CONECT      O3     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   O4   H91  H92
CONECT      O4     2 C9   C10
CONECT      C10    4 O4   C11 H101 H102
CONECT      C11    4 C10  O5  H111 H112
CONECT      O5     2 C11  C12
CONECT      C12    4 O5   C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  HN3
CONECT      C14    3 N3   O6   C15
CONECT      O6     1 C14
CONECT      C15    4 C14  N4   C16  H15
CONECT      N4     3 C15 HN41 HN42
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN3    1 N3
CONECT      H15    1 C15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    EG3             63
HETNAM     EG3 PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAM
HETNAM   2 EG3 INOCARBONYLBENZENESULFONAMIDE
FORMUL      EG3    C22 H30 N4 O6 S1

RESIDUE   EGC    100
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O4  H31A  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      C14    4 C15  O13 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      C17    4 C18  O16 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      C20    4 C21  O19 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      C23    4 C24  O22 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      C26    4 C27  O25 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      C29    3 C30  C34  O28
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C35
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C35    4 C32  C36  C37  C38
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 C35 H371 H372 H373
CONECT      C38    4 C35  C39 H381 H382
CONECT      C39    4 C38  C40  C41  C42
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    4 C39 H411 H412 H413
CONECT      C42    4 C39 H421 H422 H423
CONECT      O13    2 C12  C14
CONECT      O16    2 C15  C17
CONECT      O19    2 C18  C20
CONECT      O22    2 C21  C23
CONECT      O25    2 C24  C26
CONECT      O28    2 C27  C29
CONECT      H1     1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    EGC            100
HETSYN     EGC TRITON X-100
HETNAM     EGC 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL
HETNAM   2 EGC )-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHO
HETNAM   3 EGC XY]-ETHOXY}-ETHOXY)-ETHANOL
FORMUL      EGC    C32 H58 O10

RESIDUE   EGD     15
CONECT      CG     4 CD   HG1  HG2  HG3
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    EGD             15
HETNAM     EGD N-ETHYLGUANIDINE
FORMUL      EGD    C3 H9 N3

RESIDUE   EGL     10
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    EGL             10
HETNAM     EGL ETHYLENE GLYCOL
FORMUL      EGL    C2 H6 O2

RESIDUE   EGT     36
CONECT      O1     2 C2   C10
CONECT      C2     4 O1   C3   C11  HC2
CONECT      C3     4 C2   C4   O17  HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   O18
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   O19
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 O1   C5   C9
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O20
CONECT      C14    3 C13  C15  O21
CONECT      C15    3 C14  C16  O22
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C3   H17
CONECT      O18    2 C6   H18
CONECT      O19    2 C8   H19
CONECT      O20    2 C13  H20
CONECT      O21    2 C14  H21
CONECT      O22    2 C15  H22
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT      H18    1 O18
CONECT      H19    1 O19
CONECT      H20    1 O20
CONECT      H21    1 O21
CONECT      H22    1 O22
END   
HET    EGT             36
HETSYN     EGT EPIGALLOCATECHIN
HETNAM     EGT 2-(3,4,5-TRIHYDROXY-PHENYL)-CHROMAN-3,5,7-TRIOL
FORMUL      EGT    C15 H14 O7

RESIDUE   EH5    110
CONECT      CA     4 CB   N2   C1   HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ  HE11
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ1
CONECT      N2     3 CA   C5  HN21
CONECT      C1     4 CA   CB1  O1   H11
CONECT      CB1    4 C1   N1  HB11 HB12
CONECT      N1     3 CB1  C3   C2
CONECT      O1     2 C1  HO11
CONECT      C3     4 N1   C4   H31  H32
CONECT      C4     4 C3   C27  H41  H42
CONECT      C2     3 N1   C6   O2
CONECT      C6     4 C2   C7   H61  H62
CONECT      O2     1 C2
CONECT      C7     4 C6   N3   H71  H72
CONECT      C5     3 N2   O3   C20
CONECT      O3     1 C5
CONECT      C10    3 C22  C26 H101
CONECT      C22    3 C10  C14 H221
CONECT      C14    3 C22  C18  C30
CONECT      C18    3 C14  C32  C9
CONECT      C32    3 C18  C26 H321
CONECT      C26    3 C10  C32 H261
CONECT      C30    3 C14  N3   O4
CONECT      N3     3 C7   C30  C9
CONECT      C9     3 C18  N3   O7
CONECT      O7     1 C9
CONECT      O4     1 C30
CONECT      C11    4 C23  C27 H111 H112
CONECT      C23    4 C11  C15 H231 H232
CONECT      C15    4 C23  C19  O5  H151
CONECT      C19    4 C15  C33  O8  H191
CONECT      C33    4 C19  C27 H331 H332
CONECT      C27    4 C4   C11  C33 H271
CONECT      O5     2 C15  C8
CONECT      C8     4 O5   O8   H81  H82
CONECT      O8     2 C19  C8
CONECT      C12    3 C24  C28  O10
CONECT      C24    3 C12  C16  O9
CONECT      C16    3 C24  C20 H161
CONECT      C20    3 C5   C16  C34
CONECT      C34    3 C20  C28 H341
CONECT      C28    3 C12  C34  O6
CONECT      O10    2 C12  C36
CONECT      O9     2 C24  C37
CONECT      O6     2 C28  C31
CONECT      C31    4 O6  H311 H312 H313
CONECT      C37    4 O9  H371 H372 H373
CONECT      C36    4 O10  C21 H361 H362
CONECT      C13    3 C25  C29 H131
CONECT      C25    3 C13  C17 H251
CONECT      C17    3 C25  C21 H171
CONECT      C21    3 C36  C17  C35
CONECT      C35    3 C21  C29 H351
CONECT      C29    3 C13  C35 H291
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE2
CONECT      HZ1    1 CZ
CONECT     HN21    1 N2
CONECT      H11    1 C1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HO11    1 O1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H221    1 C22
CONECT     H321    1 C32
CONECT     H261    1 C26
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H151    1 C15
CONECT     H191    1 C19
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H271    1 C27
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H161    1 C16
CONECT     H341    1 C34
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H131    1 C13
CONECT     H251    1 C25
CONECT     H171    1 C17
CONECT     H351    1 C35
CONECT     H291    1 C29
END   
HET    EH5            110
HETNAM     EH5 N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)
HETNAM   2 EH5 -PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL]
HETNAM   3 EH5 -AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BEN
HETNAM   4 EH5 ZAMIDE
FORMUL      EH5    C46 H51 N3 O10

RESIDUE   EHA     70
CONECT      CAN    3 CAO  CAL  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAL  HAR
CONECT      CAL    3 CAN  CAR  CAK
CONECT      CAK    3 CAL  OAM  CAH
CONECT      OAM    1 CAK
CONECT      CAH    3 CAK  CAG  CAI
CONECT      CAG    3 CAH  CAC  HAG
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAD  HAJ
CONECT      CAD    3 CAJ  CAE  CAC
CONECT      CAE    3 CAD  CBK  CAF
CONECT      CBK    4 CAE  CBL HBK1 HBK2
CONECT      CBL    4 CBK  CBM HBL1 HBL2
CONECT      CBM    4 CBL HBM1 HBM2 HBM3
CONECT      CAC    3 CAG  CAD  CAB
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAE  CAA  OBJ
CONECT      OBJ    2 CAF  CBI
CONECT      CBI    4 OBJ  CBH HBI1 HBI2
CONECT      CBH    4 CBI  CBG HBH1 HBH2
CONECT      CBG    4 CBH  OBF HBG1 HBG2
CONECT      OBF    2 CBG  CAS
CONECT      CAS    3 OBF  CAX  CAT
CONECT      CAX    3 CAS  CAW  HAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  N
CONECT      CAW    3 CAX  CAV  CBA
CONECT      CBA    3 CAW  CAZ  HBA
CONECT      CAZ    3 CBA  N    HAZ
CONECT      N      3 CAV  CAZ  CA
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBM3    1 CBM
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT      HAX    1 CAX
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HBA    1 CBA
CONECT      HAZ    1 CAZ
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO     1 O
END   
HET    EHA             70
HETSYN     EHA 2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]I
HETSYN   2 EHA NDOL-1-YL}ETHANOIC ACID
HETNAM     EHA (5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-I
HETNAM   2 EHA NDOL-1-YL)ACETIC ACID
FORMUL      EHA    C33 H31 N1 O5

RESIDUE   EHD     42
CONECT      O18    1 C14
CONECT      C14    3 O18  C15  N12
CONECT      C15    3 C14  C19  C16
CONECT      C19    4 C15  O22 H191 H192
CONECT      O22    2 C19  C20
CONECT      C20    3 O22  O23  C21
CONECT      O23    1 C20
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C13  H17
CONECT      C21    4 C20  C16  O24  C25
CONECT      O24    2 C21  H24
CONECT      C25    4 C21  C31 H251 H252
CONECT      C31    4 C25 H311 H312 H313
CONECT      N12    3 C14  C11  C13
CONECT      C11    4 N12  C8  H111 H112
CONECT      C8     3 C11  C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   N10  C4
CONECT      N10    2 C5   C9
CONECT      C9     3 C8   N10  C13
CONECT      C13    3 C17  N12  C9
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H17    1 C17
CONECT      H24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    EHD             42
HETSYN     EHD CAMPTOTHECIN
HETNAM     EHD 4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-DIB
HETNAM   2 EHD ENZO[B,H]FLUORENE-3,13-DIONE
FORMUL      EHD    C20 H16 N2 O4

RESIDUE   EHM     19
CONECT      O4     2 C4   HO4
CONECT      C4     4 O4   C3   H41  H42
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   ON   HN
CONECT      ON     2 N    HON
CONECT      HO4    1 O4
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HN     1 N
CONECT      HON    1 ON
END   
HET    EHM             19
HETSYN     EHM D-ERYTHRONOHYDROXAMATE
HETNAM     EHM (2R,3R)-N,2,3,4-TETRAHYDROXYBUTANAMIDE
FORMUL      EHM    C4 H9 N1 O5

RESIDUE   EHN      8
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   H4   H5   H6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
END   
HET    EHN              8
HETNAM     EHN ETHANE
FORMUL      EHN    C2 H6

RESIDUE   EHP     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   OH
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OH     2 CE2  HOH
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HOH    1 OH
END   
HET    EHP             24
HETNAM     EHP 3-HYDROXYPHENYLALANINE
FORMUL      EHP    C9 H11 N1 O3

RESIDUE   EIC     52
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H1O1
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H1O1    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO2    1 O2
END   
HET    EIC             52
HETSYN     EIC 9,12-LINOLEIC ACID
HETNAM     EIC LINOLEIC ACID
FORMUL      EIC    C18 H32 O2

RESIDUE   EIN     48
CONECT      C14    3 C15  C2   C4
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C1   O1
CONECT      C1     3 C17  C2   H1
CONECT      C2     3 C14  C1   H2
CONECT      O1     2 C17  C3
CONECT      C3     4 O1   H31  H32  H33
CONECT      C4     3 C14  C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      S1     4 C7   O2   O3   N1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 S1   C10  HN1
CONECT      C10    4 N1   C11  P1   H10
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      P1     4 C10  O4   O5   O6
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 P1   HO6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    EIN             48
HETNAM     EIN (1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}
HETNAM   2 EIN -2-METHYLPROPYLPHOSPHONIC ACID
FORMUL      EIN    C17 H22 N1 O6 P1 S1

RESIDUE   EIP     29
CONECT      O1     2 P4   HO1
CONECT      O2     2 P4   HO2
CONECT      O3     1 P4
CONECT      P4     4 O1   O2   O3   O5
CONECT      O5     2 P4   P8
CONECT      O6     2 P8   HO6
CONECT      O7     1 P8
CONECT      P8     4 O5   O6   O7   O9
CONECT      O9     2 P8   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12  O15 H131 H132
CONECT      C14    4 C12 H141 H142 H143
CONECT      O15    2 C13  H15
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
xxCONECT      HO6    1 O6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 O15
END   
HET    EIP             29
HETNAM     EIP 4-HYDROXY-3-METHYL BUTYL DIPHOSPHATE
FORMUL      EIP    C5 H14 O8 P2

RESIDUE   EIT     50
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  ND' HC'1 HC'2
CONECT      ND'    3 CC'  CE'  CH'
CONECT      CE'    3 ND'  NF'  HE'
CONECT      NF'    2 CE'  CG'
CONECT      CG'    3 NF'  CH'  HG'
CONECT      CH'    3 ND'  CG'  HH'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT      HE'    1 CE'
CONECT      HG'    1 CG'
CONECT      HH'    1 CH'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    EIT             50
HETSYN     EIT 2'-O-[1-ETHYL-1H-IMIDAZOL)] THYMIDINE-5'-MONOPHOSPHATE
HETNAM     EIT ((3R,4R,5R)-4-(2-(1H-IMIDAZOL-1-YL)ETHOXY)-3-HYDROXY-5-
HETNAM   2 EIT (5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETR
HETNAM   3 EIT AHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      EIT    C15 H21 N4 O9 P1

RESIDUE   EJT     87
CONECT      C1     4 O1   C2   O5   HC1
CONECT      O1     2 C1   CE
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   HO6
CONECT      CX1    4 OX1  CX2  OX5 HCX1
CONECT      OX1    2 CX1  CXE
CONECT      CX2    4 CX1  OX2  CX3 HCX2
CONECT      OX2    2 CX2 HOX2
CONECT      CX3    4 CX2  OX3  CX4 HCX3
CONECT      OX3    2 CX3 HOX3
CONECT      CX4    4 CX3  OX4  CX5 HCX4
CONECT      OX4    2 CX4 HOX4
CONECT      CX5    4 CX4  OX5  CX6 HCX5
CONECT      OX5    2 CX1  CX5
CONECT      CX6    4 CX5  OX6 HX61 HX62
CONECT      OX6    2 CX6 HOX6
CONECT      CB     4 NZ   CF  HCB1 HCB2
CONECT      NZ     2 CB   NZ2
CONECT      NZ2    2 NZ   NZ3
CONECT      NZ3    1 NZ2
CONECT      CF     3 CB   CD1  CD2
CONECT      CD1    3 CF   CE1 HCD1
CONECT      CE1    3 CD1  CZ   C
CONECT      CD2    3 CF   CE2 HCD2
CONECT      CE2    3 CD2  CZ   CX
CONECT      CZ     3 CE1  CE2  HCZ
CONECT      C      3 CE1  O    N
CONECT      O      1 C
CONECT      N      3 C    CG   HN
CONECT      CG     4 N    CD  HCG1 HCG2
CONECT      CD     4 CG   CE  HCDA HCDB
CONECT      CE     4 O1   CD  HCE1 HCE2
CONECT      CX     3 CE2  OX   NX
CONECT      OX     1 CX
CONECT      NX     3 CX   CXG  HNX
CONECT      CXG    4 NX   CXD HXG1 HXG2
CONECT      CXD    4 CXG  CXE HXD1 HXD2
CONECT      CXE    4 OX1  CXD HXE1 HXE2
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO6    1 O6
CONECT     HCX1    1 CX1
CONECT     HCX2    1 CX2
CONECT     HOX2    1 OX2
CONECT     HCX3    1 CX3
CONECT     HOX3    1 OX3
CONECT     HCX4    1 CX4
CONECT     HOX4    1 OX4
CONECT     HCX5    1 CX5
CONECT     HX61    1 CX6
CONECT     HX62    1 CX6
CONECT     HOX6    1 OX6
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCD1    1 CD1
CONECT     HCD2    1 CD2
CONECT      HCZ    1 CZ
CONECT      HN     1 N
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCDA    1 CD
CONECT     HCDB    1 CD
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT      HNX    1 NX
CONECT     HXG1    1 CXG
CONECT     HXG2    1 CXG
CONECT     HXD1    1 CXD
CONECT     HXD2    1 CXD
CONECT     HXE1    1 CXE
CONECT     HXE2    1 CXE
END   
HET    EJT             87
HETNAM     EJT 1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-METHYAZ
HETNAM   2 EJT IDO-BENZENE
FORMUL      EJT    C27 H41 N5 O14

RESIDUE   EKE     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      C      4 CA   O    CMK  H
CONECT      O      2 C    HO
CONECT      CMK    4 C   HMK1 HMK2 HMK3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      H      1 C
CONECT      HO     1 O
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT     HMK3    1 CMK
END   
HET    EKE             23
HETSYN     EKE EPISULFIDE METHYLGLUTAMATE
HETNAM     EKE (4S,5R)-4-AMINO-5-HYDROXYHEXANOIC ACID
FORMUL      EKE    C6 H13 N1 O3

RESIDUE    EL     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C5   C8   C14
CONECT      C10    3 C8   C11  C12
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 C10  C13  C16
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C9   C13  C15
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    3 C12  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    3 C17  C19  H18
CONECT      C19    3 C13  N18  H19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 N18
CONECT      H19    1 C19
END   
HET    EL              34
HETNAM     EL  ELLIPTICINE
FORMUL      EL     C17 H15 N2 1+

RESIDUE   ELA     54
CONECT      CA     4 C    C3   HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C3     4 CA   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HXT    1 OXT
END   
HET    ELA             54
HETNAM     ELA 9-OCTADECENOIC ACID
FORMUL      ELA    C18 H34 O2

RESIDUE   ELD     55
CONECT      C1     3 N1   O2   C2
CONECT      N1     3 C1  HN11 HN12
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    ELD             55
HETSYN     ELD ELAIDOYLAMIDE
HETNAM     ELD (9E)-OCTADEC-9-ENAMIDE
FORMUL      ELD    C18 H35 N1 O1

RESIDUE   ELI     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     1 C10
CONECT      C10    3 C3   O7   C15
CONECT      C11    3 C4   C14  O16
CONECT      C14    3 C11  C15  C17
CONECT      C15    3 C10  C14  C18
CONECT      O16    1 C11
CONECT      C17    4 C14 H171 H172 H173
CONECT      C18    4 C15  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C23 H201 H202
CONECT      C23    4 C20  C26 H231 H232
CONECT      C26    4 C23  C43 H261 H262
CONECT      C43    3 C26  O44  O45
CONECT      O44    1 C43
CONECT      O45    2 C43 HO45
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
xxCONECT     HO45    1 O45
END   
HET    ELI             39
HETNAM     ELI 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANO
HETNAM   2 ELI IC ACID
FORMUL      ELI    C17 H18 O4

RESIDUE   ELP     48
CONECT      C3     3 C2   C4   O1
CONECT      C2     3 C3   N1   C2A
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   HC6
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   N2   H4A
CONECT      N2     2 C4A  C
CONECT      C      4 N2   CA1  CA2  P2
CONECT      CA1    4 C   HA11 HA12 HA13
CONECT      CA2    3 C    CB2  CB1
CONECT      P2     4 C    O6   O7   O8
CONECT      O6     1 P2
CONECT      O7     2 P2   HO7
CONECT      O8     2 P2   HO8
CONECT      O1     2 C3   HO1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5   O2  H5A1 H5A2
CONECT      O2     2 C5A  P1
CONECT      P1     4 O2   O3   O4   O5
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      O5     2 P1   HO5
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD   HG2
CONECT      CD     3 CG2  CG1  HCD
CONECT      CG1    3 CD   CB1  HG1
CONECT      CB1    3 CA2  CG1  HB1
CONECT      HC6    1 C6
CONECT      H4A    1 C4A
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      HO1    1 O1
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
CONECT      HB2    1 CB2
CONECT      HG2    1 CG2
CONECT      HCD    1 CD
CONECT      HG1    1 CG1
CONECT      HB1    1 CB1
END   
HET    ELP             48
HETNAM     ELP (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH
HETNAM   2 ELP YL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-PHENYLETHYLPHOSPHONI
HETNAM   3 ELP C ACID
FORMUL      ELP    C16 H20 N2 O8 P2

RESIDUE   EMA     40
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG   H1G
CONECT      O2G    1 PG
CONECT      O3G    2 PG   H3G
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  C5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PB   PA
CONECT      C5'    4 PA   O5' H5'1 H5'2
CONECT      O5'    2 C5'  C4'
CONECT      C4'    4 O5'  C1' H4'1 H4'2
CONECT      C1'    4 C4'  N9  H1'1 H1'2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT      H1G    1 O1G
xxCONECT      H3G    1 O3G
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    EMA             40
HETSYN     EMA 9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE DIPHOSPHATE
HETNAM     EMA (ADENIN-9-YL-ETHOXYMETHYL)-HYDROXYPHOSPHINYL-DIPHOSPHAT
HETNAM   2 EMA E
FORMUL      EMA    C8 H14 N5 O10 P3

RESIDUE   EMB     16
CONECT      C1     4 C2   H13  H12  H11
CONECT      C2     4 C1   O1   H22  H21
CONECT      O1     2 C2   C3
CONECT      C3     3 O1   O2   N1
CONECT      O2     1 C3
CONECT      N1     3 C3   C4   H1
CONECT      C4     4 N1   H43  H42  H41
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H1     1 N1
CONECT      H43    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C4
END   
HET    EMB             16
HETNAM     EMB METHYL-CARBAMIC ACID ETHYL ESTER
FORMUL      EMB    C4 H9 N1 O2

RESIDUE   EMC      8
CONECT      HG     1 C1
CONECT      C1     4 HG   C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    EMC              8
HETNAM     EMC ETHYL MERCURY ION
FORMUL      EMC    C2 H5 Hg1 1+

RESIDUE   EMD     53
CONECT      S1     2 C2   C6
CONECT      C2     3 S1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   N4   H3
CONECT      N4     2 N3   C5
CONECT      C5     3 N4   C6   C8
CONECT      C6     4 S1   C5   C7   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C17
CONECT      C11    3 C10  C12  N14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      N14    3 C11  C15  C18
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C10  C16 H171 H172
CONECT      C18    3 N14  O18  C19
CONECT      O18    1 C18
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  O21  C22
CONECT      O21    2 C21  C25
CONECT      C22    3 C21  O22  C23
CONECT      O22    2 C22  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 O21 H251 H252 H253
CONECT      C26    4 O22 H261 H262 H263
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    EMD             53
HETNAM     EMD 5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLI
HETNAM   2 EMD N-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE
FORMUL      EMD    C22 H23 N3 O4 S1

RESIDUE   EMM     14
CONECT      C1     3 N    C3   H1
CONECT      C2     4 N   H2C1 H2C2 H2C3
CONECT      C      3 O    N    OXT
CONECT      O      1 C
CONECT      N      3 C1   C2   C
CONECT      C3     3 C1  H3C1 H3C2
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      HXT    1 OXT
END   
HET    EMM             14
HETSYN     EMM N,N-ETHYLMETHYLCARBAMATE
HETNAM     EMM [METHYL(VINYL)AMINO]METHANOL
FORMUL      EMM    C4 H7 N1 O2

RESIDUE   EMO     30
CONECT      C1     3 O1   C2   C20
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9  H101 H102 H103
CONECT      C16    3 C9   C17  H16
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H16    1 C16
CONECT      H17    1 O17
END   
HET    EMO             30
HETSYN     EMO EMODIN
HETNAM     EMO 3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE
FORMUL      EMO    C15 H10 O5

RESIDUE   EMP     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      C6     4 C7   N4   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 O3   H81  H82  H83
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   C8
CONECT      N4     3 C4   C6   HN4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO1    1 O1
CONECT      HN4    1 N4
END   
HET    EMP             29
HETNAM     EMP 2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHYL ALPHA-L-THREO-PEN
HETNAM   2 EMP TOPYRANOSIDE
FORMUL      EMP    C8 H17 N1 O3

RESIDUE   EMR     23
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C1'
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      C1'    4 N4   C2' H1'1 H1'2
CONECT      C2'    4 C1'  N2' H2'1 H2'2
CONECT      N2'    3 C2' HN21 HN22
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
END   
HET    EMR             23
HETNAM     EMR N-AMINOETHYLMORPHOLINE
FORMUL      EMR    C6 H14 N2 O1

RESIDUE   EMT     23
CONECT      SD     2 HG   CE1
CONECT      HG     2 SD   C1
CONECT      C1     4 HG   C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      CE1    3 SD   CD1  CZ
CONECT      CD1    3 CE1  CG1  HD1
CONECT      CG1    3 CD1  CD2  HG1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CG
CONECT      CG     3 CZ   OD2  OD1
CONECT      OD2    2 CG   HO
CONECT      OD1    1 CG
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HD1    1 CD1
CONECT      HG1    1 CG1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HO     1 OD2
END   
HET    EMT             23
HETNAM     EMT 2-(ETHYLMERCURI-THIO)-BENZOIC ACID
FORMUL      EMT    C9 H10 Hg1 O2 S1

RESIDUE   EMU     28
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N10
CONECT      C9     4 C10  N10 H9C1 H9C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N10    3 C6   C9   H10
CONECT      H2     1 C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H10    1 N10
END   
HET    EMU             28
HETSYN     EMU BENZYLAMINOPURINE
HETNAM     EMU N-BENZYL-9H-PURIN-6-AMINE
FORMUL      EMU    C12 H11 N5

RESIDUE   ENA     61
CONECT      C8     3 N9   C5   N3
CONECT      N9     3 C8   C1'  C4
CONECT      C5     3 C8   C6   N7
CONECT      N3     2 C8   C2
CONECT      C1'    4 N9   O2'  C2'  H1'
CONECT      C4     3 N9   N7   H4
CONECT      C6     3 C5   N1   N6
CONECT      N7     2 C5   C4
CONECT      C2     3 N3   N1   H2
CONECT      O2'    2 C1'  C4'
CONECT      C2'    4 C1'  C3'  O4'  H2'
CONECT      N1     3 C6   C2   C10
CONECT      N6     2 C6   C9
CONECT      C4'    4 O2'  C3'  C5'  H4'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O4'    2 C2' HO'4
CONECT      C10    3 N1   C9   H10
CONECT      C9     3 N6   C10  H9
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O3'    2 C3' HO'3
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O2   O1   O3
CONECT      O2     2 P1   P2
CONECT      O1     1 P1
CONECT      O3     2 P1   HO3
CONECT      P2     4 O2   O4   O5   O6
CONECT      O4     2 P2   C6'
CONECT      O5     1 P2
CONECT      O6     2 P2   HO6
CONECT      C6'    4 O4   C7' H6'1 H6'2
CONECT      C7'    4 C6'  O6'  C8'  H7'
CONECT      O6'    2 C7'  C9'
CONECT      C8'    4 C7'  C0'  O7'  H8'
CONECT      C9'    4 O6'  C0'  O7   H9'
CONECT      C0'    4 C8'  C9'  O8'  H0'
CONECT      O7'    2 C8' HO'7
CONECT      O8'    2 C0' HO'8
CONECT      O7     2 C9'  HO7
CONECT      H1'    1 C1'
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'4    1 O4'
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HO'3    1 O3'
xxCONECT      HO3    1 O3
xxCONECT      HO6    1 O6
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H7'    1 C7'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT      H0'    1 C0'
CONECT     HO'7    1 O7'
CONECT     HO'8    1 O8'
CONECT      HO7    1 O7
END   
HET    ENA             61
HETNAM     ENA ETHENO-NAD
FORMUL      ENA    C17 H23 N5 O14 P2

RESIDUE   ENB     82
CONECT      C1     4 C2   N1   C15  H1
CONECT      C2     3 C1   C26  H2
CONECT      N1     3 C1   C3   HN1
CONECT      C3     3 N1   C4   O1
CONECT      C4     4 C3   N2   C5   H4
CONECT      O1     1 C3
CONECT      N2     3 C4   C11  HN2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 N2   C12  O2
CONECT      C12    4 C11  N3   C20  H12
CONECT      O2     1 C11
CONECT      N3     3 C12  C13  HN3
CONECT      C13    3 N3   O3   O4
CONECT      O3     2 C13  C14
CONECT      O4     1 C13
CONECT      C14    4 O3   C23  C24  C25
CONECT      C15    4 C1   C16 H151 H152
CONECT      C16    4 C15  C17  C19  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N4  H181 H182
CONECT      N4     3 C18  C19  HN4
CONECT      C19    3 C16  N4   O5
CONECT      O5     1 C19
CONECT      C20    4 C12  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C23    4 C14 H231 H232 H233
CONECT      C24    4 C14 H241 H242 H243
CONECT      C25    4 C14 H251 H252 H253
CONECT      C26    3 C2   C27  H26
CONECT      C27    3 C26  O6   O7
CONECT      O6     2 C27  C28
CONECT      O7     1 C27
CONECT      C28    4 O6   C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN3    1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN4    1 N4
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    ENB             82
HETSYN     ENB (E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METH
HETSYN   2 ENB YL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLI
HETSYN   3 ENB DIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER
HETNAM     ENB ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VA
HETNAM   2 ENB LYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLI
HETNAM   3 ENB DIN-3-YL]PENT-2-ENOATE
FORMUL      ENB    C29 H42 N4 O7

RESIDUE   ENC     10
CONECT      C      2 N    H
CONECT      N      2 C    C1
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H      1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ENC             10
HETNAM     ENC ETHYL ISOCYANIDE
FORMUL      ENC    C3 H6 N1 1+

RESIDUE   ENH     24
CONECT      CL1    1 C11
CONECT      CL2    1 C12
CONECT      CL3    1 C5
CONECT      CL     1 C10
CONECT      CL8    1 C8
CONECT      CL9    1 C8
CONECT      C11    3 CL1  C12  C10
CONECT      C12    3 CL2  C11  C5
CONECT      C5     4 CL3  C12  C    C8
CONECT      C      4 C5   C9   C7   H1
CONECT      C9     4 C    C10  C6   H91
CONECT      C10    4 CL   C11  C9   C8
CONECT      C8     4 CL8  CL9  C5   C10
CONECT      N      3 C6   C7   CN
CONECT      C6     3 C9   N    O
CONECT      O      1 C6
CONECT      C7     3 C    N    O1
CONECT      O1     1 C7
CONECT      CN     4 N    H11  H12  H13
CONECT      H1     1 C
CONECT      H91    1 C9
CONECT      H11    1 CN
CONECT      H12    1 CN
CONECT      H13    1 CN
END   
HET    ENH             24
HETNAM     ENH 1,7,8,9,10,10-HEXACHLORO-4-METHYL-4-AZA-TRICYCLO[5.2.1.
HETNAM   2 ENH 0(2,6)]DEC-8-ENE-3,5-DIONE
FORMUL      ENH    C10 H5 Cl6 N1 O2

RESIDUE   ENO     21
CONECT      O4     1 C2
CONECT      C9     3 C8   C4   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   O3
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C9   C5   C3
CONECT      O3     2 C7   HO3
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 O4   C3   C1
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   HO1
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO1    1 O1
END   
HET    ENO             21
HETSYN     ENO HPP
HETNAM     ENO 3-(4-HYDROXY-PHENYL)PYRUVIC ACID
FORMUL      ENO    C9 H8 O4

RESIDUE   ENP     66
CONECT      P1     4 O1   O2   O5'  O3
CONECT      O1     2 P1   HO1
CONECT      O2     1 P1
CONECT      O5'    2 P1   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  P3
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6   C1
CONECT      N1     3 C6   C2   C9
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O3     2 P1   P2
CONECT      P2     4 O3   O4   O5   O9'
CONECT      O4     2 P2   HO4
CONECT      O5     1 P2
CONECT      O9'    2 P2   C0'
CONECT      C0'    4 O9'  C9' H0'1 H0'2
CONECT      C9'    4 C0'  O8'  C8'  H9'
CONECT      O8'    2 C9'  C6'
CONECT      C8'    4 C9'  O7'  C7'  H8'
CONECT      O7'    2 C8' HO'7
CONECT      C7'    4 C8'  O6'  C6'  H7'
CONECT      O6'    2 C7' HO'6
CONECT      C6'    4 O8'  C7'  O6   H6'
CONECT      P3     4 O2'  O7   O8   O9
CONECT      O7     2 P3   HO7
CONECT      O8     2 P3   HO8
CONECT      O9     1 P3
CONECT      C1     3 N6   C9   H1
CONECT      C9     3 N1   C1   H9
CONECT      O6     2 C6'  HO6
xxCONECT      HO1    1 O1
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
xxCONECT      HO4    1 O4
CONECT     H0'1    1 C0'
CONECT     H0'2    1 C0'
CONECT      H9'    1 C9'
CONECT      H8'    1 C8'
CONECT     HO'7    1 O7'
CONECT      H7'    1 C7'
CONECT     HO'6    1 O6'
CONECT      H6'    1 C6'
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      HO6    1 O6
END   
HET    ENP             66
HETNAM     ENP ETHENO-NADP
FORMUL      ENP    C17 H24 N5 O17 P3

RESIDUE   ENT     49
CONECT      O6     2 S1   HO6
CONECT      S1     4 O6   O4   O5   N1
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      N1     3 S1   C5   HN1
CONECT      C5     3 N1   C4   C2
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C4   C3   H1
CONECT      C2     3 C5   C6   H2
CONECT      C6     3 C2   C8   C3
CONECT      C8     4 C6   N2   H81  H82
CONECT      N2     3 C8   C9   C11
CONECT      C9     4 N2   C10  C7   H9
CONECT      C10    3 C9   O3   N3
CONECT      O3     1 C10
CONECT      N3     3 C10  C16  HN3
CONECT      C16    4 N3  H161 H162 H163
CONECT      C7     4 C9   C3   H71  H72
CONECT      C3     3 C1   C6   C7
CONECT      C11    3 N2   O1   O2
CONECT      O1     1 C11
CONECT      O2     2 C11  C12
CONECT      C12    4 O2   C15  C14  C13
CONECT      C15    4 C12 H151 H152 H153
CONECT      C14    4 C12 H141 H142 H143
CONECT      C13    4 C12 H131 H132 H133
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HN3    1 N3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    ENT             49
HETNAM     ENT 3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI
HETNAM   2 ENT NOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
FORMUL      ENT    C16 H23 N3 O6 S1

RESIDUE   ENX     92
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6   O29  H5
CONECT      C6     4 C5   C7  CL30  H6
CONECT      C7     4 C6   C8   O31  H7
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  O45
CONECT      C10    4 C9   C11  O32  H10
CONECT      C11    4 C10  C12  O33  H11
CONECT      C12    4 C11  C13  C34  H12
CONECT      C13    3 C12  C14 CL35
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C36
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  O24  O37
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26  C38  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C40  H27
CONECT      C28    3 C27  O46  O47
CONECT      O29    2 C5   C42
CONECT     CL30    1 C6
CONECT      O31    2 C7   H31
CONECT      O32    2 C10  H32
CONECT      O33    2 C11  H33
CONECT      C34    4 C12 H341 H342 H343
CONECT     CL35    1 C13
CONECT      C36    4 C18 H361 H362 H363
CONECT      O37    1 C23
CONECT      C38    4 C25  C39  O41  H38
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C27  C39 H401 H402
CONECT      O41    2 C38  H41
CONECT      C42    3 O29  N43  O44
CONECT      N43    3 C42 H431 H432
CONECT      O44    1 C42
CONECT      O45    1 C9
CONECT      O46    1 C28
CONECT      O47    2 C28  H47
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT      H31    1 O31
CONECT      H32    1 O32
CONECT      H33    1 O33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 O41
CONECT     H431    1 N43
CONECT     H432    1 N43
xxCONECT      H47    1 O47
END   
HET    ENX             92
HETNAM     ENX ENACYLOXIN IIA
FORMUL      ENX    C33 H45 Cl2 N1 O11

RESIDUE   EOA     22
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N1   H81  H82
CONECT      N1     3 C8   C9   HN1
CONECT      C9     3 N1   O1   H9
CONECT      O1     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN1    1 N1
CONECT      H9     1 C9
END   
HET    EOA             22
HETNAM     EOA N-PHENETHYL-FORMAMIDE
FORMUL      EOA    C9 H11 N1 O1

RESIDUE   EOB     36
CONECT      OAF    2 PAU  HAF
CONECT      PAU    4 OAF  OAE  OAC  CAM
CONECT      OAE    2 PAU  HAE
CONECT      OAC    1 PAU
CONECT      CAM    4 PAU  CAQ HAM1 HAM2
CONECT      CAQ    3 CAM  OAA  NAO
CONECT      OAA    1 CAQ
CONECT      NAO    3 CAQ  CAS  HAO
CONECT      CAS    3 NAO  CAL  CAJ
CONECT      CAL    3 CAS  CAT  HAL
CONECT      CAJ    3 CAS  CAI  HAJ
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAK    3 CAI  CAT  HAK
CONECT      CAT    3 CAL  CAK  NAP
CONECT      NAP    3 CAT  CAR  HAP
CONECT      CAR    3 NAP  OAB  CAN
CONECT      OAB    1 CAR
CONECT      CAN    4 CAR  PAV HAN1 HAN2
CONECT      PAV    4 CAN  OAH  OAG  OAD
CONECT      OAH    2 PAV  HAH
CONECT      OAG    2 PAV  HAG
CONECT      OAD    1 PAV
xxCONECT      HAF    1 OAF
xxCONECT      HAE    1 OAE
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAO    1 NAO
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAP    1 NAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
xxCONECT      HAH    1 OAH
xxCONECT      HAG    1 OAG
END   
HET    EOB             36
HETSYN     EOB 2,2'-(1,3-PHENYLENEBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DI
HETSYN   2 EOB YL)DIPHOSPHONIC ACID
HETNAM     EOB {1,3-PHENYLENEBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOS
HETNAM   2 EOB PHONIC ACID)
FORMUL      EOB    C10 H14 N2 O8 P2

RESIDUE   EOD     55
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O3   C13  H12
CONECT      O3     2 C12  C13
CONECT      C13    4 C12  O3   C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    EOD             55
HETSYN     EOD (+-)-CIS-12,13-EPOXY-9(Z)-OCTADECANOIC ACID, LEUKOTOXIN
HETSYN   2 EOD  B, (+-)-VERNOLIC ACID
HETNAM     EOD 11-[(2R,3S)-3-PENTYLOXIRAN-2-YL]UNDECANOIC ACID
FORMUL      EOD    C18 H34 O3

RESIDUE   EOH      9
CONECT      C1     4 C2   O    H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      O      2 C1   HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO     1 O
END   
HET    EOH              9
HETNAM     EOH ETHANOL
FORMUL      EOH    C2 H6 O1

RESIDUE   EOM     12
CONECT      O2'    1 CA'
CONECT      CA'    4 O2'  OB' HA'1 HA'2
CONECT      OB'    2 CA'  CC'
CONECT      CC'    4 OB'  CD' HC'1 HC'2
CONECT      CD'    4 CC' HD'1 HD'2 HD'3
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    EOM             12
HETNAM     EOM ETHYLOXYMETHOXYL
FORMUL      EOM    C3 H7 O2 1-

RESIDUE   EOP     32
CONECT      OAD    2 PAR  HAD
CONECT      PAR    4 OAD  OAH  OAG  CAL
CONECT      OAH    2 PAR  HAH
CONECT      OAG    1 PAR
CONECT      CAL    4 PAR  CAP HAL1 HAL2
CONECT      CAP    3 CAL  OAB  NAN
CONECT      OAB    1 CAP
CONECT      NAN    3 CAP  CAJ  HAN
CONECT      CAJ    4 NAN  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  NAM HAI1 HAI2
CONECT      NAM    3 CAI  CAO  HAM
CONECT      CAO    3 NAM  OAA  CAK
CONECT      OAA    1 CAO
CONECT      CAK    4 CAO  PAQ HAK1 HAK2
CONECT      PAQ    4 CAK  OAF  OAE  OAC
CONECT      OAF    2 PAQ  HAF
CONECT      OAE    2 PAQ  HAE
CONECT      OAC    1 PAQ
xxCONECT      HAD    1 OAD
xxCONECT      HAH    1 OAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAN    1 NAN
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAM    1 NAM
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
xxCONECT      HAF    1 OAF
xxCONECT      HAE    1 OAE
END   
HET    EOP             32
HETSYN     EOP 2,2'-(ETHANE-1,2-DIYLBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1
HETSYN   2 EOP DIYL)DIPHOSPHONIC ACID
HETNAM     EOP {ETHANE-1,2-DIYLBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PH
HETNAM   2 EOP OSPHONIC ACID)
FORMUL      EOP    C6 H14 N2 O8 P2

RESIDUE   EOT     62
CONECT      C15    3 C16  C14  N3
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      N3     3 C15  C18  HN3
CONECT      C18    3 N3   S1   N4
CONECT      S1     1 C18
CONECT      N4     3 C18  C19  HN4
CONECT      C19    4 N4   C20 H191 H192
CONECT      C20    4 C19  O9  H201 H202
CONECT      O9     2 C20  HO9
CONECT      C11    4 C12  C1  H111 H112
CONECT      C1     4 C11  C2   N1   H1
CONECT      C2     4 C1   N2   H21  H22
CONECT      N1     3 C1   C9   C7
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    3 C9   O7   O8
CONECT      O7     1 C10
CONECT      O8     2 C10  HO8
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     3 C7   O5   O6
CONECT      O5     1 C8
CONECT      O6     2 C8   HO6
CONECT      N2     3 C2   C5   C3
CONECT      C5     4 N2   C6   H51  H52
CONECT      C6     3 C5   O3   O4
CONECT      O3     1 C6
CONECT      O4     2 C6   HO4
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     3 C3   O1   O2
CONECT      O1     1 C4
CONECT      O2     2 C4   HO2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO9    1 O9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO8    1 O8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO6    1 O6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
END   
HET    EOT             62
HETNAM     EOT [(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2-HYDRO
HETNAM   2 EOT XY-ETHYL)-THIOUREIDO]-PHENY}-ETHYL)-CARBOXYMETHYL-AMINO
HETNAM   3 EOT ]-ACETIC ACID
FORMUL      EOT    C20 H28 N4 O9 S1

RESIDUE   EOX      9
CONECT      O      2 C1   HO1
CONECT      C1     4 O    C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO1    1 O
END   
HET    EOX              9
HETNAM     EOX ETHYLOXY GROUP
FORMUL      EOX    C2 H6 O1

RESIDUE   EOZ     39
CONECT      OAD    2 PAX  HAD
CONECT      PAX    4 OAD  OAH  OAG  CAN
CONECT      OAH    2 PAX  HAH
CONECT      OAG    1 PAX
CONECT      CAN    4 PAX  CAS HAN1 HAN2
CONECT      CAS    3 CAN  OAB  NAP
CONECT      OAB    1 CAS
CONECT      NAP    3 CAS  CAU  HAP
CONECT      CAU    3 NAP  CAK  CAL
CONECT      CAK    3 CAU  CAV  HAK
CONECT      CAL    3 CAU  CAW  HAL
CONECT      CAW    3 CAL  CAR  CAM
CONECT      CAR    3 CAW  OAA  OAF
CONECT      OAA    2 CAR  HAA
CONECT      OAF    1 CAR
CONECT      CAM    3 CAW  CAV  HAM
CONECT      CAV    3 CAK  CAM  NAQ
CONECT      NAQ    3 CAV  CAT  HAQ
CONECT      CAT    3 NAQ  OAC  CAO
CONECT      OAC    1 CAT
CONECT      CAO    4 CAT  PAY HAO1 HAO2
CONECT      PAY    4 CAO  OAI  OAE  OAJ
CONECT      OAI    2 PAY  HAI
CONECT      OAE    2 PAY  HAE
CONECT      OAJ    1 PAY
xxCONECT      HAD    1 OAD
xxCONECT      HAH    1 OAH
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAP    1 NAP
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
xxCONECT      HAA    1 OAA
CONECT      HAM    1 CAM
CONECT      HAQ    1 NAQ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
xxCONECT      HAI    1 OAI
xxCONECT      HAE    1 OAE
END   
HET    EOZ             39
HETNAM     EOZ 3,5-BIS[(PHOSPHONOACETYL)AMINO]BENZOIC ACID
FORMUL      EOZ    C11 H14 N2 O10 P2

RESIDUE    EP     73
CONECT      C13    3 S1   C12  H13
CONECT      S1     2 C13  C15
CONECT      C15    3 S1   C16  N20
CONECT      C16    4 C15 H161 H162 H163
CONECT      N20    2 C15  C12
CONECT      C12    3 C13  N20  C10
CONECT      C10    3 C12  C5   H10
CONECT      C5     3 C10  C6   C3
CONECT      C6     4 C5   H61  H62  H63
CONECT      C3     4 C5   C21  O2   H3
CONECT      C21    4 C3   C24 H211 H212
CONECT      C24    4 C21  O26  C27  H24
CONECT      O26    2 C24  C27
CONECT      C27    4 C24  O26  C32  H27
CONECT      C32    4 C27  C35 H321 H322
CONECT      C35    4 C32  C38 H351 H352
CONECT      C38    4 C35  C41 H381 H382
CONECT      C41    4 C38  C43  C47  H41
CONECT      C43    4 C41 H431 H432 H433
CONECT      C47    4 C41  O49  C51  H47
CONECT      O49    2 C47  H49
CONECT      C51    4 C47  C53  C57  H51
CONECT      C53    4 C51 H531 H532 H533
CONECT      C57    3 C51  O58  C59
CONECT      O58    1 C57
CONECT      C59    4 C57  C64  C60  C68
CONECT      C64    4 C59 H641 H642 H643
CONECT      C60    4 C59 H601 H602 H603
CONECT      C68    4 C59  O70  C72  H68
CONECT      O70    2 C68  H70
CONECT      C72    4 C68  C75 H721 H722
CONECT      C75    3 C72  O2   O76
CONECT      O2     2 C3   C75
CONECT      O76    1 C75
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H10    1 C10
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H3     1 C3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H47    1 C47
CONECT      H49    1 O49
CONECT      H51    1 C51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
CONECT      H68    1 C68
CONECT      H70    1 O70
CONECT     H721    1 C72
CONECT     H722    1 C72
END   
HET    EP              73
HETNAM     EP  EPOTHILONE A
FORMUL      EP     C26 H39 N1 O6 S1

RESIDUE   EP1     36
CONECT      O2S    1 S
CONECT      S      4 O2S  O3S  O1S  C11
CONECT      O3S    1 S
CONECT      O1S    2 S    H1S
CONECT      C11    4 S    C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  N1   H91  H92
CONECT      N1     3 C9   C2   C6
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C7
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      H1S    1 O1S
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
END   
HET    EP1             36
HETNAM     EP1 3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC 
HETNAM   2 EP1 ACID
FORMUL      EP1    C9 H20 N2 O4 S1

RESIDUE   EPA     52
CONECT      C1     3 OA   OB   C2
CONECT      OA     2 C1   HOA
CONECT      OB     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      HOA    1 OA
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    EPA             52
HETNAM     EPA 5,8,11,14,17-EICOSAPENTAENOIC ACID
FORMUL      EPA    C20 H30 O2

RESIDUE   EPB     76
CONECT      O16    1 C16
CONECT      C51    4 C5  H511 H512 H513
CONECT      O41    2 C5   C4
CONECT      C5     4 C51  O41  C4   C6
CONECT      C4     4 O41  C5   C3   H4
CONECT      C16    3 O16  O1   C15
CONECT      O1     2 C16  C2
CONECT      C2     4 O1   C3   C20  H3
CONECT      C3     4 C4   C2   H31  H32
CONECT      C20    3 C2   C21  C22
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  N26  C24
CONECT      N26    2 C23  C25
CONECT      C25    3 N26  C27  S1
CONECT      C27    4 C25 H271 H272 H273
CONECT      C24    3 C23  S1   H24
CONECT      S1     2 C25  C24
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  O14  C13  H14
CONECT      O14    2 C14  H2
CONECT      C13    4 C14  C29  C30  C12
CONECT      C29    4 C13 H291 H292 H293
CONECT      C30    4 C13 H301 H302 H303
CONECT      C12    3 C13  O12  C11
CONECT      O12    1 C12
CONECT      C11    4 C12  C28  C10  H11
CONECT      C28    4 C11 H281 H282 H283
CONECT      C10    4 C11  O10  C9   H1
CONECT      O10    2 C10  H10
CONECT      C9     4 C10  C91  C8   H9
CONECT      C91    4 C9  H911 H912 H913
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C5   C7   H61  H62
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H4     1 C4
CONECT      H3     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H24    1 C24
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H2     1 O14
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H11    1 C11
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H1     1 C10
CONECT      H10    1 O10
CONECT      H9     1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    EPB             76
HETSYN     EPB EPOTHILONE B
HETNAM     EPB 7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-(
HETNAM   2 EPB 2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]H
HETNAM   3 EPB EPTADECANE-5,9-DIONE
FORMUL      EPB    C27 H41 N1 O6 S1

RESIDUE   EPC     38
CONECT      C      4 N2   P2   CA  H1C1
CONECT      N2     2 C    C4A
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O1   C4
CONECT      O1     2 C3   HO1
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 N2   C4  H4A1
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5  HC61
CONECT      C5A    4 C5   O2  H5A1 H5A2
CONECT      O2     2 C5A  P1
CONECT      P1     4 O2   O3   O4   O5
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      O5     2 P1   HO5
CONECT      P2     4 C    O7   O8   O6
CONECT      O7     1 P2
CONECT      O8     2 P2   HO8
CONECT      O6     2 P2   HO6
CONECT      CA     4 C   HCA1 HCA2 HCA3
CONECT     H1C1    1 C
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO1    1 O1
CONECT     H4A1    1 C4A
CONECT     HC61    1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
xxCONECT      HO8    1 O8
xxCONECT      HO6    1 O6
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT     HCA3    1 CA
END   
HET    EPC             38
HETNAM     EPC (1S)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH
HETNAM   2 EPC YL]PYRIDIN-4-YL}METHYLENE)AMINO]ETHYLPHOSPHONIC ACID
FORMUL      EPC    C10 H16 N2 O8 P2

RESIDUE   EPD     75
CONECT      C51    4 C5  H511 H512 H513
CONECT      C5     3 C51  C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C20  O1   H2
CONECT      C20    3 C2   C21  C22
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  N26
CONECT      C24    3 C23  S1   H24
CONECT      S1     2 C24  C25
CONECT      C25    3 S1   C27  N26
CONECT      C27    4 C25 H271 H272 H273
CONECT      N26    2 C23  C25
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C91  C10  H9
CONECT      C91    4 C9  H911 H912 H913
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  H3
CONECT      C11    4 C10  C28  C12  H11
CONECT      C28    4 C11 H281 H282 H283
CONECT      C12    3 C11  O12  C13
CONECT      O12    1 C12
CONECT      C13    4 C12  C30  C29  C14
CONECT      C30    4 C13 H301 H302 H303
CONECT      C29    4 C13 H291 H292 H293
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C14  H1
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  O16  O1
CONECT      O16    1 C16
CONECT      O1     2 C2   C16
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H4     1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT      H10    1 C10
CONECT      H3     1 O10
CONECT      H11    1 C11
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H14    1 C14
CONECT      H1     1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    EPD             75
HETNAM     EPD EPOTHILONE D
FORMUL      EPD    C27 H41 N1 O5 S1

RESIDUE   EPE     33
CONECT      N1     3 C2   C6   C9
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C7
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    4 C9   S   H101 H102
CONECT      S      4 C10  O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HOS3    1 O3S
END   
HET    EPE             33
HETSYN     EPE HEPES
HETNAM     EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID
FORMUL      EPE    C8 H18 N2 O4 S1

RESIDUE   EPG     32
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O8   H91  H92
CONECT      O8     2 C8   C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    EPG             32
HETSYN     EPG 2,3-EPOXYPROPYL-ALPHA-D-GLUCOPYRANOSIDE
HETNAM     EPG 2-HYDROXYMETHYL-6-OXIRANYLMETHOXY-TETRAHYDRO-PYRAN-3,4,
HETNAM   2 EPG 5-TRIOL
FORMUL      EPG    C9 H16 O7

RESIDUE   EPH    117
CONECT      C1     4 C2   O2   H11 H12A
CONECT      C2     4 C1   C37  O1   H2
CONECT      C4     3 O2   O4   C18
CONECT      O2     2 C1   C4
CONECT      O4     1 C4
CONECT      C18    4 C4   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C37    4 C2   O5  H371 H372
CONECT      O5     2 C37  P1
CONECT      C3     3 O1   O3   C5
CONECT      O1     2 C2   C3
CONECT      O3     1 C3
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C35 H171 H172
CONECT      C35    4 C17  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT      P1     4 O5   O6   O7   O8
CONECT      O6     2 P1   HO6
CONECT      O7     1 P1
CONECT      O8     2 P1   C38
CONECT      C38    4 O8   C39 H381 H382
CONECT      C39    4 C38  N1  H391 H392
CONECT      N1     3 C39 HN11 HN12
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
xxCONECT      HO6    1 O6
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    EPH            117
HETNAM     EPH L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPH
HETNAM   2 EPH ATIDYLETHANOLAMINE
FORMUL      EPH    C39 H68 N1 O8 P1

RESIDUE   EPI     23
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C1'  H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C1'    4 C4   C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    EPI             23
HETNAM     EPI 4-ETHYLPIPERIDINE
FORMUL      EPI    C7 H15 N1

RESIDUE   EPJ     27
CONECT      C1     4 C2   C6   C7   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   N1   H3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5   N1   H6
CONECT      N1     3 C3   C6   HA
CONECT      C7     3 C1   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   CL   N2
CONECT      CL     1 C10
CONECT      N2     2 C10  C11
CONECT      C11    3 C7   N2   H11
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H6     1 C6
CONECT      HA     1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
END   
HET    EPJ             27
HETSYN     EPJ (2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1]HEPTAN
HETSYN   2 EPJ E
HETNAM     EPJ EPIBATIDINE
FORMUL      EPJ    C11 H13 Cl1 N2

RESIDUE   EPM     67
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   S1   H41  H42
CONECT      S1     2 C4   C5
CONECT      C5     4 S1   H51  H52  H53
CONECT      N      3 C2   C6   HN
CONECT      C6     3 N    O3   C7
CONECT      O3     1 C6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HN     1 N
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    EPM             67
HETNAM     EPM N-PALMITOYL-L-METHIONINE
FORMUL      EPM    C21 H41 N1 O3 S1

RESIDUE   EPN     25
CONECT      C1     4 O17  C2   H11  H12
CONECT      O17    2 C1   H17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O18  H31  H32
CONECT      O18    2 C3   C8
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   N11  C6
CONECT      N11    3 C5   O14  O16
CONECT      O14    1 N11
CONECT      O16    1 N11
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O18  C7   C9
CONECT      C9     3 C4   C8   H9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H17    1 O17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
END   
HET    EPN             25
HETNAM     EPN 3-(4-NITRO-PHENOXY)-PROPAN-1-OL
FORMUL      EPN    C9 H11 N1 O4

RESIDUE   EPO     13
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   H11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4   H44
CONECT      O4     1 C4
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H44    1 C4
END   
HET    EPO             13
HETNAM     EPO 1-OXO-(2-HYDROXYBUTYL)-4-OXO GROUP
FORMUL      EPO    C4 H6 O3

RESIDUE   EPQ     30
CONECT      NQ     3 CQA HNQ1 HNQ2
CONECT      CQA    4 NQ   CQB  CC   HQA
CONECT      CQB    4 CQA  CG  HQB1 HQB2
CONECT      CC     4 CQA  CMK  OQ   HC
CONECT      CMK    4 CC  HMK1 HMK2 HMK3
CONECT      OE1    1 CD
CONECT      CD     3 OE1  CG   NE2
CONECT      CG     4 CQB  CD   HG1  HG2
CONECT      NE2    3 CD   CH1  CH2
CONECT      CH1    4 NE2 HH11 HH12 HH13
CONECT      CH2    4 NE2 HH21 HH22 HH23
CONECT      OQ     2 CC   HOQ
CONECT     HNQ1    1 NQ
CONECT     HNQ2    1 NQ
CONECT      HQA    1 CQA
CONECT     HQB1    1 CQB
CONECT     HQB2    1 CQB
CONECT      HC     1 CC
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT     HMK3    1 CMK
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HH13    1 CH1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      HOQ    1 OQ
END   
HET    EPQ             30
HETNAM     EPQ (4S,5R)-4-AMINO-5-HYDROXY-N,N-DIMETHYLHEXANAMIDE
FORMUL      EPQ    C8 H18 N2 O2

RESIDUE   EPS     34
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      O3     2 C3   P
CONECT      P      4 O3   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C7
CONECT      C7     3 O5   C8   C9
CONECT      C8     3 C7   H81  H82
CONECT      C9     3 C7   O91  O92
CONECT      O91    2 C9   H91
CONECT      O92    1 C9
CONECT      C10    3 C1   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      HO4    1 O4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 O91
xxCONECT      H12    1 O12
END   
HET    EPS             34
HETSYN     EPS 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE
HETNAM     EPS 5-[(1-CARBOXYVINYL)OXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLO
HETNAM   2 EPS HEX-1-ENE-1-CARBOXYLIC ACID
FORMUL      EPS    C10 H13 O10 P1

RESIDUE   EPT     34
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HO4    1 O4
END   
HET    EPT             34
HETNAM     EPT HEPTANYL-P-PHENOL
FORMUL      EPT    C13 H20 O1

RESIDUE   EPU     73
CONECT      N1U    3 C2U  C6U  C1D
CONECT      C2U    3 N1U  N3U  O2U
CONECT      N3U    3 C2U  C4U HN3U
CONECT      C4U    3 N3U  C5U  O4U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      O2U    1 C2U
CONECT      O4U    1 C4U
CONECT      C1D    4 N1U  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2U
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3U
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 PB   C1
CONECT      O3     2 C3   C2E
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      C1E    3 O1E  O2E  C2E
CONECT      O1E    1 C1E
CONECT      O2E    2 C1E HO2E
CONECT      C2E    3 O3   C1E  C3E
CONECT      C3E    3 C2E HE31 HE32
CONECT     HN3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2U    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3U    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     HO2E    1 O2E
CONECT     HE31    1 C3E
CONECT     HE32    1 C3E
END   
HET    EPU             73
HETSYN     EPU ENOLPYRUVYL-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
HETNAM     EPU URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACI
HETNAM   2 EPU D
FORMUL      EPU    C20 H29 N3 O19 P2

RESIDUE   EPX    103
CONECT      O9     1 C4
CONECT      N1     3 C1   C2   C8
CONECT      C1     4 N1   C4   C5   H11
CONECT      C2     3 N1   C3   O1
CONECT      C3     4 C2  H31A H32A  H33
CONECT      O1     1 C2
CONECT      C4     3 O9   C1   N2
CONECT      C5     4 C1   C6   C7   H51
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   C9   H71  H72
CONECT      C8     4 N1   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      N2     3 C4   C10 HN21
CONECT      C10    4 N2   C11  C12  H10
CONECT      C11    3 C10  O2   N3
CONECT      O2     1 C11
CONECT      C12    4 C10  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      N3     3 C11  C16 HN31
CONECT      C16    4 N3   C17  C18  H16
CONECT      C17    3 C16  N5   O3
CONECT      C18    3 C16  O4   C19
CONECT      O4     1 C18
CONECT      C19    4 C18 H191 H192 H193
CONECT      N5     3 C17  C20 HN51
CONECT      C26    4 C23  C20 H261 H262
CONECT      C23    4 C26  C25  C24  H23
CONECT      C25    4 C23 H251 H252 H253
CONECT      C24    4 C23 H241 H242 H243
CONECT      C20    4 N5   C26  C21  H20
CONECT      C21    4 C20  O6   C29  O8
CONECT      O6     2 C21 HO61
CONECT      C29    4 C21  N4   C28  C27
CONECT      N4     3 C29  C32 HN41
CONECT      C32    4 N4   C31  C22  H32
CONECT      C31    3 C32  O5   H31
CONECT      O5     1 C31
CONECT      C22    4 C32  C30  O8   H22
CONECT      C30    4 C22 H301 H302 H303
CONECT      O8     2 C21  C22
CONECT      C28    4 C29 H281 H282 H283
CONECT      C27    4 C29  O7  H271 H272
CONECT      O7     2 C27 HO71
CONECT      O3     1 C17
CONECT      H11    1 C1
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     HN21    1 N2
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HN31    1 N3
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HN51    1 N5
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H20    1 C20
CONECT     HO61    1 O6
CONECT     HN41    1 N4
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H22    1 C22
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     HO71    1 O7
END   
HET    EPX            103
HETNAM     EPX EPOXOMICIN
FORMUL      EPX    C32 H57 N5 O9

RESIDUE   EPY     60
CONECT      S      2 C1A  C1C
CONECT      C2A    4 C3A  C1A  N1B H3A1
CONECT      C3A    3 C2A  N4A  O3A
CONECT      N4A    3 C3A  C5A HNA4
CONECT      C1A    4 S    C2A H1A1 H1A2
CONECT      C5A    4 N4A  C6A H5A1 H5A2
CONECT      C6A    3 C5A  O6A  O7A
CONECT      O6A    2 C6A HOA6
CONECT      O3A    1 C3A
CONECT      O7A    1 C6A
CONECT      O6B    2 C6B HOB6
CONECT      C6B    3 O6B  O7B  C5B
CONECT      O7B    1 C6B
CONECT      C5B    4 C6B  N5B  C4B H5B1
CONECT      N5B    3 C5B HN51 HN52
CONECT      C4B    4 C5B  C3B H4B1 H4B2
CONECT      C3B    4 C4B  C2B H3B1 H3B2
CONECT      C2B    3 C3B  O2B  N1B
CONECT      O2B    1 C2B
CONECT      N1B    3 C2A  C2B HNB1
CONECT      C1C    4 S    C3C  C2C H1C1
CONECT      C3C    4 C1C  O2C H3C1 H3C2
CONECT      O2C    2 C3C HOC2
CONECT      C2C    4 C1C  O3C H2C1 H2C2
CONECT      O3C    2 C2C  C4C
CONECT      C4C    3 O3C  C9C  C5C
CONECT      C9C    3 C4C  C8C H9C1
CONECT      C8C    3 C9C  C7C H8C1
CONECT      C7C    3 C8C  C6C  N8C
CONECT      C6C    3 C7C  C5C H6C1
CONECT      C5C    3 C4C  C6C H5C1
CONECT      N8C    3 C7C  O8C  O9C
CONECT      O8C    1 N8C
CONECT      O9C    1 N8C
CONECT     H3A1    1 C2A
CONECT     HNA4    1 N4A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOA6    1 O6A
CONECT     HOB6    1 O6B
CONECT     H5B1    1 C5B
CONECT     HN51    1 N5B
CONECT     HN52    1 N5B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     HNB1    1 N1B
CONECT     H1C1    1 C1C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     HOC2    1 O2C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H9C1    1 C9C
CONECT     H8C1    1 C8C
CONECT     H6C1    1 C6C
CONECT     H5C1    1 C5C
END   
HET    EPY             60
HETNAM     EPY 1-HYDROXY-2-S-GLUTATHIONYL-3-PARA-NITROPHENOXY-PROPANE
FORMUL      EPY    C19 H26 N4 O10 S1

RESIDUE   EQI     40
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C3   C11  H10 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    4 C4   C12  C19 H131
CONECT      C16    4 C12  C17  C24  H16
CONECT      C17    4 C16  C18  C26  C27
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C13  C18 H191 H192
CONECT      C24    4 C16  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C17  C25  O26
CONECT      C27    4 C17 H271 H272 H273
CONECT      O1     2 C1   HO1
CONECT      O26    1 C26
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
END   
HET    EQI             40
HETNAM     EQI EQUILIN
FORMUL      EQI    C18 H20 O2

RESIDUE   EQP     41
CONECT      P1     4 C2   O1P  O2P  O3P
CONECT      C2     4 P1   C3   O6   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    EQP             41
HETNAM     EQP (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OC
HETNAM   2 EQP TOPYRANOSYL)PHOSPHONIC ACID
FORMUL      EQP    C10 H20 N1 O9 P1

RESIDUE   EQU     38
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C4   C12  C19
CONECT      C16    4 C12  C17  C24  H16
CONECT      C17    4 C16  C18  C26  C27
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C13  C18 H191 H192
CONECT      C24    4 C16  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C17  C25  O26
CONECT      C27    4 C17 H271 H272 H273
CONECT      O1     2 C1   HO1
CONECT      O26    1 C26
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
END   
HET    EQU             38
HETNAM     EQU EQUILENIN
FORMUL      EQU    C18 H18 O2

RESIDUE   ERG     73
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  C25  C28  H24
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C24 H281 H282 H283
CONECT      O1     2 C3   HO1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HO1    1 O1
END   
HET    ERG             73
HETNAM     ERG ERGOSTEROL
FORMUL      ERG    C28 H44 O1

RESIDUE   ERI     30
CONECT      OGL    2 C1   HOG
CONECT      C1     4 OGL  C2   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   CC3  C4
CONECT      O3     2 C3   HO3
CONECT      CC3    4 C3   H31  H32  H33
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CO4
CONECT      CME    4 CO4  H41  H42  H43
CONECT      CO4    3 O4   CME  OC4
CONECT      OC4    1 CO4
CONECT      C5     4 C4   O1   C6   H5
CONECT      O1     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HOG    1 OGL
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO3    1 O3
CONECT      H31    1 CC3
CONECT      H32    1 CC3
CONECT      H33    1 CC3
CONECT      H4     1 C4
CONECT      H41    1 CME
CONECT      H42    1 CME
CONECT      H43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    ERI             30
HETNAM     ERI 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-BETA-L-ARABINO-HEXOPY
HETNAM   2 ERI RANOSE
FORMUL      ERI    C9 H16 O5

RESIDUE   ERT     80
CONECT      O11    2 C11  H11
CONECT      C11    3 O11  C18  C19
CONECT      C18    3 C11  C17  C12
CONECT      C17    3 C18  C6   C5
CONECT      C6     3 C17  O6   C20
CONECT      O6     2 C6   HO6
CONECT      C5     3 C17  O5   C16
CONECT      O5     1 C5
CONECT      C16    3 C5   C4   C15
CONECT      C4     3 C16  O4   C3
CONECT      O4     2 C4   C40
CONECT      C40    4 O4  H401 H402 H403
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H3
CONECT      C15    3 C16  C1   C12
CONECT      C1     3 C2   C15  H2
CONECT      C12    3 C18  C15  O12
CONECT      O12    1 C12
CONECT      C19    3 C11  C10  C20
CONECT      C10    4 C19  C21  C9   H10
CONECT      C21    3 C10  O13  O10
CONECT      O13    1 C21
CONECT      O10    2 C21  C22
CONECT      C22    4 O10 H221 H222 H223
CONECT      C20    3 C6   C19  C7
CONECT      C7     4 C20  C8   O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C10  C8   C13  O9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O9     2 C9   HO9
CONECT      O7     2 C7   C1'
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3'  C7'  C8'
CONECT      C7'    4 N3' H7'1 H7'2 H7'3
CONECT      C8'    4 N3' H8'1 H8'2 H8'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  H1
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H11    1 O11
CONECT      HO6    1 O6
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H4     1 C3
CONECT      H3     1 C2
CONECT      H2     1 C1
CONECT      H10    1 C10
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HO9    1 O9
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H4'    1 C4'
CONECT      H1     1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    ERT             80
HETSYN     ERT 4-METHOXY-E-RHODOMYCIN T
HETNAM     ERT METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DI
HETNAM   2 ERT OXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO-HE
HETNAM   3 ERT XOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-CARBOXY
HETNAM   4 ERT LATE
FORMUL      ERT    C31 H37 N1 O11

RESIDUE   ERY    118
CONECT      C10    4 C11  C9   C34  H10
CONECT      C11    4 C10  C12  O12  H11
CONECT      C12    4 C11  C13  C35  O13
CONECT      C13    4 C12  O2   C36  H13
CONECT      O2     2 C13  C1
CONECT      C2     4 C3   C1   C30  H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C31  H4
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   C7   C32  O10
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C33  H8
CONECT      C9     3 C10  C8   O11
CONECT      O11    1 C9
CONECT      C1     3 O2   C2   O1
CONECT      O1     1 C1
CONECT      O3     2 C3   C14
CONECT      O7     2 C5   C22
CONECT      C34    4 C10 H341 H342 H343
CONECT      C33    4 C8  H331 H332 H333
CONECT      C35    4 C12 H351 H352 H353
CONECT      O12    2 C11 HO12
CONECT      O13    2 C12 HO13
CONECT      C36    4 C13  C37 H361 H362
CONECT      C30    4 C2  H301 H302 H303
CONECT      C32    4 C6  H321 H322 H323
CONECT      O10    2 C6  HO10
CONECT      C22    4 O7   C23  O9   H22
CONECT      C23    4 C22  C24  O8   H23
CONECT      C24    4 C23  C25  N1   H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C22  C26
CONECT      N1     3 C24  C28  C29
CONECT      C27    4 C26 H271 H272 H273
CONECT      O8     2 C23  HO8
CONECT      C28    4 N1  H281 H282 H283
CONECT      C14    4 O3   C15  O4   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O5   C19
CONECT      C17    4 C16  C18  O6   H17
CONECT      C18    4 C17  O4   C21  H18
CONECT      O4     2 C14  C18
CONECT      O5     2 C16  C20
CONECT      O6     2 C17  HO6
CONECT      C20    4 O5  H201 H202 H203
CONECT      C29    4 N1  H291 H292 H293
CONECT      C21    4 C18 H211 H212 H213
CONECT      C37    4 C36 H371 H372 H373
CONECT      C31    4 C4  H311 H312 H313
CONECT      C19    4 C16 H191 H192 H193
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     HO10    1 O10
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO8    1 O8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO6    1 O6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    ERY            118
HETNAM     ERY ERYTHROMYCIN A
FORMUL      ERY    C37 H67 N1 O13

RESIDUE   ESA     12
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   S    H21  H22
CONECT      S      4 C2   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     2 S    HO2
CONECT      O3     1 S
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    ESA             12
HETNAM     ESA ETHANESULFONIC ACID
FORMUL      ESA    C2 H6 O3 S1

RESIDUE   ESC     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C   HCA1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CD     4 SD   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HCA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    ESC             23
HETNAM     ESC 2-AMINO-4-ETHYL SULFANYL BUTYRIC ACID
FORMUL      ESC    C6 H13 N1 O2 S1

RESIDUE   ESD     17
CONECT      N      3 CD   H    HN2
CONECT      CG     4 SB   CD   HG1  HG2
CONECT      SB     2 CG   CA
CONECT      CD     4 N    CG   HD2  HD1
CONECT      CA     4 SB   C    HA2  HA1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      HA2    1 CA
CONECT      HA1    1 CA
CONECT      HXT    1 OXT
END   
HET    ESD             17
HETNAM     ESD (2-AMINO-ETHYLSULFANYL)-ACETIC ACID
FORMUL      ESD    C4 H9 N1 O2 S1

RESIDUE   ESH     63
CONECT      N1     2 C3   H20
CONECT      C3     3 N1   N2   C4
CONECT      N2     3 C3   H12  H11
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H5
CONECT      C8     3 C9   C7   H6
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C10    4 C7   N11  C22  H10
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N11  C14  C16  H15
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    4 C16  N19  C18  H17
CONECT      N19    3 C17  C20  C23
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C10  C16  C20  H22
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H29
CONECT      C31    3 C32  C30  H28
CONECT      C30    3 C31  C26 CL30
CONECT      C26    3 C30  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C18    4 C17  C41  C42  H18
CONECT      C41    4 C18 H323 H322 H321
CONECT      C42    4 C18 H333 H332 H331
CONECT     CL30    1 C30
CONECT      H20    1 N1
CONECT      H12    1 N2
CONECT      H11    1 N2
CONECT      H5     1 C9
CONECT      H6     1 C8
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C32
CONECT      H28    1 C31
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT     H323    1 C41
CONECT     H322    1 C41
CONECT     H321    1 C41
CONECT     H333    1 C42
CONECT     H332    1 C42
CONECT     H331    1 C42
END   
HET    ESH             63
HETNAM     ESH 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPRO
HETNAM   2 ESH PYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BE
HETNAM   3 ESH NZENECARBOXIMIDAMIDE
FORMUL      ESH    C26 H31 Cl1 N4 O1

RESIDUE   ESI     21
CONECT      C0     3 C1   N1   N2
CONECT      C1     3 C0   S2   C5
CONECT      N1     3 C0  HH11 HH12
CONECT      N2     3 C0  HH21 HH22
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   I9
CONECT      I9     1 C9
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    ESI             21
HETNAM     ESI 4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE
FORMUL      ESI    C9 H8 I1 N2 S1 1+

RESIDUE   ESL     45
CONECT      C2     4 C3   C12  C21  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C7   C10
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   O1   C8   H7
CONECT      O1     2 C7   HO1
CONECT      C8     4 C7   O2   C9   H8
CONECT      O2     2 C8   HO2
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C5   C9   C12  H10
CONECT      C12    4 C2   C10  C14  H12
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  O3   C19
CONECT      O3     2 C18  HO3
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C2   C16  C20
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      HO1    1 O1
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    ESL             45
HETSYN     ESL 1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL
HETNAM     ESL ESTRIOL
FORMUL      ESL    C18 H24 O3

RESIDUE   ESM     48
CONECT      C1     3 C10  C2   HC1
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  H14C
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17 H17C
CONECT      C18    4 C13 H181 H182 H183
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C9     4 C10  C11  C8   HC9
CONECT      O17    2 C17 H17O
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   C19
CONECT      C19    4 O2  H191 H192 H193
CONECT      HC1    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H14C    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H17C    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HC4    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H17O    1 O17
CONECT      HO3    1 O3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    ESM             48
HETSYN     ESM 2-METHOXYESTRADIOL
HETNAM     ESM 1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER
FORMUL      ESM    C19 H26 O3

RESIDUE   ESO     47
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   P
CONECT      P      4 O3   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      H1     1 C1
CONECT      H2     1 C2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    ESO             47
HETNAM     ESO O3-PHOSPHONOESTRONE
FORMUL      ESO    C18 H23 O5 P1

RESIDUE   ESP     20
CONECT      C0     3 C1   N1   N2
CONECT      C1     3 C0   S2   C5
CONECT      N1     3 C0  HH11 HH12
CONECT      N2     3 C0  HH21 HH22
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   N6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C1   C4   H5
CONECT      N6     2 C3   C7
CONECT      C7     3 N6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    ESP             20
HETNAM     ESP THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDINE
FORMUL      ESP    C8 H8 N3 S1 1+

RESIDUE   ESR     46
CONECT      C1     3 C2   C6   O1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   C10  H3
CONECT      C4     4 C3   C5   C13  H4
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      C10    4 C3   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C16  H12
CONECT      C13    4 C4   C12  C19  H13
CONECT      C16    4 C12  C17  C24  H16
CONECT      C17    4 C16  C26  C27  C18
CONECT      C19    4 C13  C18 H191 H192
CONECT      C24    4 C16  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C17  C25  O26
CONECT      C27    4 C17 H271 H272 H273
CONECT      O1     1 C1
CONECT      C18    4 C17  C19 H181 H182
CONECT      O26    1 C26
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    ESR             46
HETSYN     ESR (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE
HETSYN   2 ESR -3,17(2H,4H)-DIONE
HETNAM     ESR ESTRADIOL
FORMUL      ESR    C18 H26 O2

RESIDUE   EST     44
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17  HO7
CONECT      C18    4 C13 H181 H182 H183
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      HO7    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    EST             44
HETNAM     EST ESTRADIOL
FORMUL      EST    C18 H24 O2

RESIDUE   ESX     21
CONECT      C0     3 C1   N1   N2
CONECT      C1     3 C0   S2   C5
CONECT      N1     3 C0  HH11 HH12
CONECT      N2     3 C0  HH21 HH22
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    ESX             21
HETNAM     ESX BENZO[B]THIOPHENE-2-CARBOXAMIDINE
FORMUL      ESX    C9 H9 N2 S1 1+

RESIDUE   ESY     86
CONECT      C1     3 C2   C43  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C42
CONECT      C5     4 C4   O6   H51  H52
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   N8   O41
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  C40  H9
CONECT      C10    3 C9   N11  O39
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  C13  C29  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  C19  O28
CONECT      C19    4 C18  C20  O27  H19
CONECT      C20    4 C19  C21  C23  H20
CONECT      C21    3 C20  O22  H21
CONECT      O22    1 C21
CONECT      C23    4 C20  C24  C26  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C23 H261 H262 H263
CONECT      O27    2 C19 HO27
CONECT      O28    1 C18
CONECT      C29    3 C12  O30  O38
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      O38    1 C29
CONECT      O39    1 C10
CONECT      C40    4 C9  H401 H402 H403
CONECT      O41    1 C7
CONECT      C42    3 C4   C43  H42
CONECT      C43    3 C1   C42  H43
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HO27    1 O27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
END   
HET    ESY             86
HETNAM     ESY BENZYL N-[(BENZYLOXY)CARBONYL]-D-ALANYL-N~6~-[(2S,3S,4S
HETNAM   2 ESY )-3-FORMYL-2-HYDROXY-4-METHYLHEXANOYL]-L-LYSINATE
FORMUL      ESY    C32 H43 N3 O8

RESIDUE    ET     44
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N23
CONECT      C4     3 C3   C14  H4
CONECT      N5     3 C6   C14  C21
CONECT      C6     3 N5   C11  C15
CONECT      C7     3 C8   C11  H7
CONECT      C8     3 C7   C9   N24
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C6   C7   C12
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 C1   C12  C14
CONECT      C14    3 C4   N5   C13
CONECT      C15    3 C6   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      N23    3 C3  H231 H232
CONECT      N24    3 C8  H241 H242
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    ET              44
HETNAM     ET  ETHIDIUM
FORMUL      ET     C21 H20 N3 1+

RESIDUE   ETA     11
CONECT      CA     4 N    CB   HA1  HA2
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   O    HB1  HB2
CONECT      O      2 CB   HO
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HO     1 O
END   
HET    ETA             11
HETNAM     ETA ETHANOLAMINE
FORMUL      ETA    C2 H7 N1 O1

RESIDUE   ETC     48
CONECT      C22    4 C21 H221 H222 H223
CONECT      C21    4 C22  C11 H211 H212
CONECT      C11    4 C21  C12  C9   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C9     3 C11  C8   C10
CONECT      C8     3 C9   C14  C7
CONECT      C14    3 C8   C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O25  C18
CONECT      O25    2 C17  H25
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C12  C14  C18
CONECT      C10    3 C9   C5   C1
CONECT      C5     3 C10  C6   C4
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C8   C6   C20  HC7
CONECT      C20    4 C7   C19 H201 H202
CONECT      C19    4 C20 H191 H192 H193
CONECT      C4     3 C5   C3   HC4
CONECT      C3     3 C4   O23  C2
CONECT      O23    2 C3   H23
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C10  C2   HC1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H25    1 O25
CONECT      H18    1 C18
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC7    1 C7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HC4    1 C4
CONECT      H23    1 O23
CONECT      HC2    1 C2
CONECT      HC1    1 C1
END   
HET    ETC             48
HETNAM     ETC (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8
HETNAM   2 ETC -DIOL
FORMUL      ETC    C22 H24 O2

RESIDUE   ETD      4
CONECT      C10    2 C11  H10
CONECT      C11    2 C10  H11
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    ETD              4
HETNAM     ETD ETHENYLENE GROUP
FORMUL      ETD    C2 H2

RESIDUE   ETE     34
CONECT      OH2    2 C12  HO2
CONECT      C12    4 OH2  C22 H121 H122
CONECT      C22    4 C12  OH3 H221 H222
CONECT      OH3    2 C22  C23
CONECT      C13    4 C23  OH4 H131 H132
CONECT      C23    4 OH3  C13 H231 H232
CONECT      OH4    2 C13  C24
CONECT      C14    4 C24  OH5 H141 H142
CONECT      C24    4 OH4  C14 H241 H242
CONECT      OH5    2 C14  C25
CONECT      C15    4 C25  OH6 H151 H152
CONECT      C25    4 OH5  C15 H251 H252
CONECT      OH6    2 C15  C26
CONECT      C26    4 OH6 H261 H262 H263
CONECT      HO2    1 OH2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    ETE             34
HETNAM     ETE 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL
FORMUL      ETE    C9 H20 O5

RESIDUE   ETF      9
CONECT      C1     4 C2   F1   F2   F3
CONECT      C2     4 C1   O    H21  H22
CONECT      O      2 C2   HO
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO     1 O
END   
HET    ETF              9
HETNAM     ETF TRIFLUOROETHANOL
FORMUL      ETF    C2 H3 F3 O1

RESIDUE   ETH      7
CONECT      C1     3 C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ETH              7
HETNAM     ETH ETHYL GROUP
FORMUL      ETH    C2 H5

RESIDUE   ETI      8
CONECT      C1     4 C2   I    H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      I      1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ETI              8
HETNAM     ETI IODOETHANE
FORMUL      ETI    C2 H5 I1

RESIDUE   ETM     21
CONECT      SD     2 C1   HSD
CONECT      C1     4 SD   C2   H11  H12
CONECT      C2     4 C1   N1   H21  H22
CONECT      N1     4 C2   C3   C4   C5
CONECT      C3     4 N1   H31  H32  H33
CONECT      C4     4 N1   H41  H42  H43
CONECT      C5     4 N1   H51  H52  H53
CONECT      HSD    1 SD
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    ETM             21
HETNAM     ETM 2-(TRIMETHYLAMMONIUM)ETHYL THIOL
FORMUL      ETM    C5 H14 N1 S1 1+

RESIDUE   ETN     13
CONECT      N      3 C    C1   HN
CONECT      C      4 N    H1   H2   H3
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      HN     1 N
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ETN             13
HETNAM     ETN METHYLETHYLAMINE
FORMUL      ETN    C3 H9 N1

RESIDUE   ETO     11
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      CA     4 CB   O2   HA1  HA2
CONECT      O2     2 CA   C
CONECT      C      3 O2   O    H
CONECT      O      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H      1 C
END   
HET    ETO             11
HETNAM     ETO ETHOXYCARBONYL GROUP
FORMUL      ETO    C3 H6 O2

RESIDUE   ETP     41
CONECT      B      3 O1   O2   C1
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      C1     3 B    C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   N1   C4
CONECT      N1     3 C3   S1   HN1
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      S1     4 N1   O3   O4   C10
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      S3     2 C7   C10
CONECT      C7     3 S3   C8   HC7
CONECT      C8     3 C7   C9   S2
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 S1   S3   C9
CONECT      S2     4 C8   O6   O5   C11
CONECT      O6     1 S2
CONECT      O5     1 S2
CONECT      C11    3 S2   C16  C12
CONECT      C16    3 C11  C15 HC16
CONECT      C15    3 C16  C14 HC15
CONECT      C14    3 C15  C13 HC14
CONECT      C13    3 C14  C12 HC13
CONECT      C12    3 C11  C13 HC12
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HC2    1 C2
CONECT      HN1    1 N1
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT     HC16    1 C16
CONECT     HC15    1 C15
CONECT     HC14    1 C14
CONECT     HC13    1 C13
CONECT     HC12    1 C12
END   
HET    ETP             41
HETNAM     ETP 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLB
HETNAM   2 ETP ORONIC ACID
FORMUL      ETP    C16 H14 B1 N1 O6 S3

RESIDUE   ETR     57
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O    N
CONECT      O      1 C15
CONECT      N      3 C15  C21  HN
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 N    C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      HN     1 N
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    ETR             57
HETNAM     ETR N-ETHYL RETINAMIDE
FORMUL      ETR    C22 H33 N1 O1

RESIDUE   ETS     35
CONECT      S1     2 C2   C9
CONECT      C2     3 S1   C3   S10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     4 C4   C6   N14  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   S8   C15  H7
CONECT      S8     4 C7   C9   O16  O17
CONECT      C9     3 S1   C4   S8
CONECT      S10    4 C2   O11  O12  N13
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N13    3 S10 HN31 HN32
CONECT      N14    3 C5   C18  HN4
CONECT      C15    4 C7  H151 H152 H153
CONECT      O16    1 S8
CONECT      O17    1 S8
CONECT      C18    4 N14  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN31    1 N13
CONECT     HN32    1 N13
CONECT      HN4    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    ETS             35
HETNAM     ETS (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIEN
HETNAM   2 ETS O(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
FORMUL      ETS    C10 H16 N2 O4 S3

RESIDUE   ETV     26
CONECT      O4     1 C9
CONECT      C9     3 O4   N5   N4
CONECT      N5     2 C9   C10
CONECT      C10    3 N5   N6   C11
CONECT      N6     3 C10 HN61 HN62
CONECT      C11    3 C10  F2   C12
CONECT      F2     1 C11
CONECT      C12    3 C11  N4   H12
CONECT      N4     3 C9   C12  C13
CONECT      C13    4 N4   O5   C14  H13
CONECT      O5     2 C13  C15
CONECT      C15    4 O5   C16  S2   H15
CONECT      C16    4 C15  O6  H161 H162
CONECT      O6     2 C16  HO6
CONECT      S2     2 C15  C14
CONECT      C14    4 C13  S2  H141 H142
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO6    1 O6
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    ETV             26
HETSYN     ETV 5-FLUORO-(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; (-)-BETA-
HETSYN   2 ETV 2',3'-DIDEOXY-5-FLUORO-3'-THIACYTIDINE; EMTRICITABINE; 
HETSYN   3 ETV EMTRIVA
HETNAM     ETV 4-AMINO-5-FLUORO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATH
HETNAM   2 ETV IOLAN-5-YL]PYRIMIDIN-2(1H)-ONE
FORMUL      ETV    C8 H10 F1 N3 O3 S1

RESIDUE   ETX     16
CONECT      C2     4 O2   C1   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      O1     2 C1   HO1
CONECT      C1     4 C2   O1   H11  H12
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    ETX             16
HETNAM     ETX 2-ETHOXYETHANOL
FORMUL      ETX    C4 H10 O2

RESIDUE    EU      1
END   
HET    EU               1
HETNAM     EU  EUROPIUM ION
FORMUL      EU     Eu1 2+

RESIDUE   EU3      1
END   
HET    EU3              1
HETNAM     EU3 EUROPIUM (III) ION
FORMUL      EU3    Eu1 3+

RESIDUE   EUD     41
CONECT      C1     4 C2   C12  H11  H12
CONECT      C2     4 C1   C3   C8   H2
CONECT      C3     4 C2   C4   C5   H33
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C2   C7   C9   C10
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C1   C11  C13 H121
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13 H151 H152
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    EUD             41
HETNAM     EUD EUDESMANE CATION
FORMUL      EUD    C15 H26

RESIDUE   EUG     21
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   H81  H82
CONECT      C9     4 O3   H91  H92  H93
CONECT      O3     2 C3   C9
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO4    1 O4
END   
HET    EUG             21
HETNAM     EUG 2-METHOXY-4-VINYL-PHENOL
FORMUL      EUG    C9 H10 O2

RESIDUE   EXO     23
CONECT      OBG    2 CBA  HBG
CONECT      CBA    4 OBG  CBB  CBF  HBA
CONECT      CBB    4 CBA  OBI  CBC  HBB
CONECT      OBI    2 CBB  HBI
CONECT      CBF    3 CBA  CBH  CBE
CONECT      CBH    3 CBF HBH1 HBH2
CONECT      CBE    4 CBF  CBD HBE1 HBE2
CONECT      CBD    4 CBE  OBK  CBC  HBD
CONECT      OBK    2 CBD  HBK
CONECT      CBC    4 CBB  CBD  OBJ  HBC
CONECT      OBJ    2 CBC  HBJ
CONECT      HBG    1 OBG
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT      HBI    1 OBI
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT      HBD    1 CBD
CONECT      HBK    1 OBK
CONECT      HBC    1 CBC
CONECT      HBJ    1 OBJ
END   
HET    EXO             23
HETNAM     EXO (1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE-1,2,3,4-TETRAOL
FORMUL      EXO    C7 H12 O4

RESIDUE   EYS     15
CONECT      N      4 CA   H3   H2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SE     2 SG   HE
CONECT      SG     2 CB   SE
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      H3     1 N
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE     1 SE
CONECT      HC     1 C
END   
HET    EYS             15
HETNAM     EYS S-SELANYLCYSTEINAL
FORMUL      EYS    C3 H8 N1 O1 S1 Se1 1+

RESIDUE   EZT     61
CONECT      C18    4 C13 H181 H182 H183
CONECT      C13    4 C18  C12  C14  C17
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    3 C9   C1   C5
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C9   C7   C14  H8
CONECT      C14    4 C13  C8   C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  C19
CONECT      O17    2 C17  H17
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 C26  F02  F03  F01
CONECT      F02    1 C27
CONECT      F03    1 C27
CONECT      F01    1 C27
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 O17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    EZT             61
HETNAM     EZT (17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}EST
HETNAM   2 EZT RA-1(10),2,4-TRIENE-3,17-DIOL
FORMUL      EZT    C27 H29 F3 O2

RESIDUE    F       1
END   
HET    F                1
HETNAM     F   FLUORIDE ION
FORMUL      F      F1 1-

RESIDUE   F09     30
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   OXT  H91  H92
CONECT      OXT    2 C9   HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HXT    1 OXT
END   
HET    F09             30
HETNAM     F09 NONAN-1-OL
FORMUL      F09    C9 H20 O1

RESIDUE   F10     37
CONECT      N1     3 C17  C16  HN1
CONECT      O3     1 C16
CONECT      C10    3 C9   C4   H10
CONECT      C11    3 C12  C2   H11
CONECT      C9     3 C10  C8   H9
CONECT      C14    3 C15  C13  H14
CONECT      C17    4 N1   C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 N1   O3   C15
CONECT      C21    3 C22  C12  H21
CONECT      C22    3 C21  N23  H22
CONECT      C19    3 C18  C15  N20
CONECT      C12    3 C11  C21  C13
CONECT      C13    3 C14  C12  N20
CONECT      C2     3 C11  C4   N23
CONECT      C4     3 C10  C2   C5
CONECT      C5     3 C4   C7   F6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      F6     1 C5
CONECT      N20    3 C19  C13 HN20
CONECT      N23    2 C22  C2
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN20    1 N20
END   
HET    F10             37
HETNAM     F10 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4
HETNAM   2 F10 H-PYRROLO[3,2-C]PYRIDIN-4-ONE
FORMUL      F10    C18 H14 F1 N3 O1

RESIDUE   F11     71
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   C10
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   C9   C17
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C2   C9   N11
CONECT      N11    3 C10  C25  H11
CONECT      C14    3 C9   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C8   C16  H17
CONECT      C19    4 C20  N36 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C24 H211 H212
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 N11  C24 H251 H252
CONECT      C26    3 C27  C31  N32
CONECT      C27    3 C26  C28  C35
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C26  C30 H311 H312
CONECT      N32    2 C26  C33
CONECT      C33    3 N32  C34  C42
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C27  C34  N36
CONECT      N36    3 C19  C35  H36
CONECT      C39    3 C34  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C33  C41  H42
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H11    1 N11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H36    1 N36
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
END   
HET    F11             71
HETNAM     F11 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-DIAMI
HETNAM   2 F11 NE
FORMUL      F11    C31 H36 N4

RESIDUE   F12     19
CONECT      O9     1 C7
CONECT      C7     3 O9   O8   C3
CONECT      O8     2 C7   HO8
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   S6   H5
CONECT      S6     2 C5   C2
CONECT      C2     3 C3   S6   N1
CONECT      N1     3 C2   C13  HN1
CONECT      C13    3 N1   O14  C12
CONECT      O14    1 C13
CONECT      C12    4 C13 H121 H122 H123
CONECT      HO8    1 O8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    F12             19
HETNAM     F12 2-(ACETYLAMINO)THIOPHENE-3-CARBOXYLIC ACID
FORMUL      F12    C7 H7 N1 O3 S1

RESIDUE   F15     47
CONECT      C1     3 O2   O3   C4
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      C4     4 C1   C5   H22  H23
CONECT      C5     4 C4   C8   H24  H25
CONECT      C6     4 C7   C8   H26  H1
CONECT      C7     4 C6   C9   H27  H2
CONECT      C8     4 C5   C6   H28  H29
CONECT      C9     4 C7   C10  H30  H31
CONECT      C10    4 C9   C11  H33  H5
CONECT      C11    4 C10  C12  H34  H6
CONECT      C12    4 C11  C13  H36  H37
CONECT      C13    4 C12  C2   H3   H4
CONECT      C2     4 C13  C3   H7   H8
CONECT      C3     4 C2   C14  H9   H10
CONECT      C14    4 C3   C15  H11  H12
CONECT      C15    4 C14  H13  H14  H15
CONECT      HO2    1 O2
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C5
CONECT      H25    1 C5
CONECT      H26    1 C6
CONECT      H1     1 C6
CONECT      H27    1 C7
CONECT      H2     1 C7
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 C9
CONECT      H31    1 C9
CONECT      H33    1 C10
CONECT      H5     1 C10
CONECT      H34    1 C11
CONECT      H6     1 C11
CONECT      H36    1 C12
CONECT      H37    1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
END   
HET    F15             47
HETNAM     F15 PENTADECANOIC ACID
FORMUL      F15    C15 H30 O2

RESIDUE   F16     22
CONECT      C1     3 C3   S6   C10
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   N5   O9
CONECT      N5     3 C4   S6   H5
CONECT      S6     4 C1   N5   O7   O8
CONECT      O7     1 S6
CONECT      O8     1 S6
CONECT      O9     1 C4
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O1
CONECT      C15    3 C10  C14  H15
CONECT      O1     2 C14  H1
CONECT      H3     1 C3
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H1     1 O1
END   
HET    F16             22
HETNAM     F16 5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE
FORMUL      F16    C9 H7 N1 O4 S1

RESIDUE   F17     77
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C1   C5   H6
CONECT      C20    4 C5   C21 H201 H202
CONECT      C21    3 C20  O24  N25
CONECT      O24    1 C21
CONECT      N25    3 C21  C26  H25
CONECT      C26    4 N25  C27  C7   H26
CONECT      C27    3 C26  O30  N31
CONECT      O30    1 C27
CONECT      N31    3 C27  C32  H31
CONECT      C32    4 N31  C33  C35  H32
CONECT      C33    3 C32  O34  N40
CONECT      O34    1 C33
CONECT      C35    4 C32  C64 H351 H352
CONECT      N40    3 C33 H401 H402
CONECT      C43    3 C46  C50  C7
CONECT      C46    3 C43  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C43  C49  H50
CONECT      C7     4 C26  C43 H7C1 H7C2
CONECT      C71    3 C72  S75  C61
CONECT      C72    3 C71  C73  H72
CONECT      C73    3 C72  N74  O78
CONECT      N74    3 C73  S75  H74
CONECT      S75    4 C71  N74  O67  O77
CONECT      O67    1 S75
CONECT      O77    1 S75
CONECT      O78    1 C73
CONECT      C61    3 C71  C62  C66
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C35  C63  C65
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      C8     3 C9   N1   O1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   S1
CONECT      S1     4 C10  N1   O2   O3
CONECT      N1     3 C8   S1   HA
CONECT      O1     1 C8
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H72    1 C72
CONECT      H74    1 N74
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H9     1 C9
CONECT      HA     1 N1
END   
HET    F17             77
HETSYN     F17 ISOTHIAZOLIDANONE ANALOGUE
HETNAM     F17 N-{[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)PHE
HETNAM   2 F17 NYL]ACETYL}-L-PHENYLALANYL-4-(1,1-DIOXIDO-3-OXO-2,3-DIH
HETNAM   3 F17 YDROISOTHIAZOL-5-YL)-L-PHENYLALANINAMIDE
FORMUL      F17    C32 H29 N5 O9 S2

RESIDUE   F18     26
CONECT      C3     3 C6   O3   C1
CONECT      C6     3 C3   C2   H6
CONECT      C2     3 C6   C5   H2
CONECT      O3     2 C3   H3
CONECT      C5     3 C2   C4   N9
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C3   C4   H1
CONECT      N9     2 C5   N13
CONECT      N13    2 N9   C14
CONECT      C14    3 N13  C19  C15
CONECT      C19    3 C14  N16  N20
CONECT      N16    3 C19 H161 H162
CONECT      N20    3 C19  N17  H20
CONECT      N17    2 N20  C15
CONECT      C15    3 C14  N17  N18
CONECT      N18    3 C15 H181 H182
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H20    1 N20
CONECT     H181    1 N18
CONECT     H182    1 N18
END   
HET    F18             26
HETNAM     F18 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL
FORMUL      F18    C9 H10 N6 O1

RESIDUE   F19     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      S11    4 C3   O12  O13  N1
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      C16    4 O17  C18 H161 H162
CONECT      O17    2 C16  P
CONECT      C18    4 C16  N1  H181 H182
CONECT      N1     3 S11  C18  HA
CONECT      O20    1 P
CONECT      O21    2 P    H21
CONECT      P      4 O17  O20  O21  O22
CONECT      O22    2 P    H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HA     1 N1
xxCONECT      H21    1 O21
xxCONECT      H22    1 O22
END   
HET    F19             35
HETNAM     F19 2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE
FORMUL      F19    C12 H14 N1 O6 P1 S1

RESIDUE   F1G     29
CONECT      F18    1 C15
CONECT      C15    4 F18  F16  F17  C12
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      C12    3 C15  C9   N13
CONECT      C9     3 C12  C10  C8
CONECT      C10    3 C9   N14  S11
CONECT      N14    3 C10  C19  N13
CONECT      C19    4 N14 H191 H192 H193
CONECT      N13    2 C12  N14
CONECT      S11    2 C10  C6
CONECT      C8     3 C9   C6   H8
CONECT      C6     3 S11  C8   C5
CONECT      C5     3 C6   O7   N4
CONECT      O7     1 C5
CONECT      N4     3 C5   C3   HN4
CONECT      C3     4 N4   C2   H31  H32
CONECT      C2     4 C3   S1   H21  H22
CONECT      S1     2 C2   HS1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H8     1 C8
CONECT      HN4    1 N4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HS1    1 S1
END   
HET    F1G             29
HETNAM     F1G 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-C
HETNAM   2 F1G ARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE
FORMUL      F1G    C10 H10 F3 N3 O1 S2

RESIDUE   F1P     29
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C2   C6
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      O1P    1 P1
CONECT      O2P    2 P1   H2P
CONECT      O3P    2 P1   H3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    F1P             29
HETSYN     F1P BETA-D-FRUCTOPYRANOSE-1-PHOSPHATE, ((2R,3S,4R,5R)-TETRA
HETSYN   2 F1P HYDRO-2,3,4,5-TETRAHYDROXY-2H-PYRAN-2-YL)METHYL DIHYDRO
HETSYN   3 F1P GEN PHOSPHATE
HETNAM     F1P 1-O-PHOSPHONO-BETA-D-FRUCTOPYRANOSE
FORMUL      F1P    C6 H13 O9 P1

RESIDUE   F20     67
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  C25  N45  H22
CONECT      C25    3 C22  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25 H271 H272
CONECT      N45    3 C22  C47  H45
CONECT      C47    3 N45  C48  O49
CONECT      C48    4 C47  N51  C4   H48
CONECT      O49    1 C47
CONECT      N51    3 C48  C67  H51
CONECT      C4     4 C48  C5  H4C1 H4C2
CONECT      C5     3 C4   C30  C34
CONECT      C30    3 C5   C31  H30
CONECT      C31    3 C30  C6   H31
CONECT      C6     3 C31  C33  H6
CONECT      C33    3 C6   C34  H33
CONECT      C34    3 C5   C33  H34
CONECT      C67    3 N51  O70  C71
CONECT      O70    1 C67
CONECT      C71    3 C67  C74  C78
CONECT      C74    3 C71  C75  H74
CONECT      C75    3 C74  C76  H75
CONECT      C76    3 C75  C77  H76
CONECT      C77    3 C76  C78  H77
CONECT      C78    3 C71  C77  H78
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H45    1 N45
CONECT      H48    1 C48
CONECT      H51    1 N51
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H6     1 C6
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H76    1 C76
CONECT      H77    1 C77
CONECT      H78    1 C78
END   
HET    F20             67
HETSYN     F20 ISOTHIAZOLIDINONE ANALOG
HETNAM     F20 N-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3-OXOISOTH
HETNAM   2 F20 IAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE
FORMUL      F20    C28 H28 N4 O6 S1

RESIDUE   F21     40
CONECT      C12    4 C13  N1  H121 H122
CONECT      C13    4 C12  S2  H131 H132
CONECT      S2     2 C13  C15
CONECT      C15    4 S2   C14 H151 H152
CONECT      C14    4 C15  N1  H141 H142
CONECT      N1     3 C12  C14  S1
CONECT      S1     4 N1   O2   O1   C7
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C7     3 S1   C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C1   C10
CONECT      C1     4 C9   N2   H11  H12
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C11  C4   H3
CONECT      C11    4 C3   F1  H111 H112
CONECT      F1     1 C11
CONECT      C4     4 C3   C10  H41  H42
CONECT      C10    3 C9   C4   C5
CONECT      C5     3 C10  C6   H5
CONECT      C6     3 C7   C5   H6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H8     1 C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    F21             40
HETSYN     F21 3-FLUOROMETHYL 7-THIOMORPHOLINOSULFONAMIDE 1,2,3,4-TETR
HETSYN   2 F21 AHYDROISOQUINOLINE
HETNAM     F21 (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,
HETNAM   2 F21 2,3,4-TETRAHYDROISOQUINOLINE
FORMUL      F21    C14 H19 F1 N2 O2 S2

RESIDUE   F23     71
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H2A  H2B
CONECT      C3     4 C2   C4   H3A  H3B
CONECT      C4     4 C3   C5   H4A  H4B
CONECT      C5     4 C4   C6   H5A  H5B
CONECT      C6     4 C5   C7   H6A  H6B
CONECT      C7     4 C6   C8   H7A  H7B
CONECT      C8     4 C7   C9   H8A  H8B
CONECT      C9     4 C8   C10  H9A  H9B
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      HO2    1 O2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    F23             71
HETNAM     F23 TRICOSANOIC ACID
FORMUL      F23    C23 H46 O2

RESIDUE   F24     57
CONECT      O4     2 C3   HO4
CONECT      C3     3 O4   O1   C6
CONECT      O1     1 C3
CONECT      C6     4 C3   C9   H61  H62
CONECT      C9     4 C6   C21  C12  H9
CONECT      C21    4 C9  H211 H212 H213
CONECT      C12    4 C9   C14 H121 H122
CONECT      C14    4 C12  C7   C16  H14
CONECT      C7     4 C14  H71  H72  H73
CONECT      C16    4 C14  C18 H161 H162
CONECT      C18    4 C16  C13  C20  H18
CONECT      C13    4 C18 H131 H132 H133
CONECT      C20    4 C18  C11 H201 H202
CONECT      C11    4 C20  C10 H111 H112
CONECT      C10    4 C11  C5  H101 H102
CONECT      C5     4 C10  C2   H51  H52
CONECT      C2     4 C5   O6   C1   H2
CONECT      O6     2 C2   HO6
CONECT      C1     4 C2   C4   C8   H1
CONECT      C4     4 C1   O5   H41  H42
CONECT      O5     2 C4   HO5
CONECT      C8     3 C1   O2   H8
CONECT      O2     1 C8
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H9     1 C9
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H2     1 C2
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO5    1 O5
CONECT      H8     1 C8
END   
HET    F24             57
HETNAM     F24 (3R,5S,7R,12S,13R)-13-FORMYL-12,14-DIHYDROXY-3,5,7-TRIM
HETNAM   2 F24 ETHYLTETRADECANOIC ACID
FORMUL      F24    C18 H34 O5

RESIDUE   F25     59
CONECT      O21    1 C20
CONECT      C20    3 O21  N19  C22
CONECT      N19    3 C20  C23  C17
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H25
CONECT      C31    3 C32  C30  H26
CONECT      C30    3 C31  F29  C26
CONECT      F29    1 C30
CONECT      C26    3 C30  C25  H28
CONECT      C25    3 C24  C26  H29
CONECT      C17    4 N19  C16  C18  H17
CONECT      C16    4 C17  C15  C22  H16
CONECT      C15    4 C16  N11  C14  H15
CONECT      N11    3 C15  C12  C10
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C15  C13 H142 H141
CONECT      C10    4 N11  C7   C22  H10
CONECT      C7     3 C10  C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C9   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      C3     4 C4   N1   N2   H33
CONECT      N1     3 C3   H12  HN1
CONECT      N2     3 C3   H23  HN2
CONECT      C22    4 C20  C16  C10  H22
CONECT      C18    4 C17  F33  F32  H18
CONECT      F33    1 C18
CONECT      F32    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C32
CONECT      H26    1 C31
CONECT      H28    1 C26
CONECT      H29    1 C25
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H33    1 C3
CONECT      H12    1 N1
CONECT      HN1    1 N1
CONECT      H23    1 N2
CONECT      HN2    1 N2
CONECT      H22    1 C22
CONECT      H18    1 C18
END   
HET    F25             59
HETNAM     F25 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZ
HETNAM   2 F25 YL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMI
HETNAM   3 F25 DINE
FORMUL      F25    C24 H27 F3 N4 O1

RESIDUE   F29     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   N7
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 N3   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C22  N26
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C22    3 C10  C23  H22
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  N25  N29
CONECT      N25    2 C24  N26
CONECT      N26    2 C10  N25
CONECT      C27    3 C23  N28  N30
CONECT      N28    2 C27  N29
CONECT      N29    3 C24  N28  C3
CONECT      N30    3 C27 H301 H302
CONECT      C3     4 N29  C7   H31  H32
CONECT      C7     3 C3   C17  H7
CONECT      C17    3 C7  H171 H172
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H7     1 C7
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    F29             45
HETSYN     F29 FR296110
HETNAM     F29 1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRA
HETNAM   2 F29 ZOLO[3,4-C]PYRIDAZIN-3-AMINE
FORMUL      F29    C21 H17 N7

RESIDUE   F2B     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H16C
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C18  C20  F21
CONECT      C20    3 C15  C19  F22
CONECT      F21    1 C19
CONECT      F22    1 C20
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
CONECT     H16C    1 C16
CONECT     H17C    1 C17
CONECT     H18C    1 C18
END   
HET    F2B             34
HETNAM     F2B N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      F2B    C14 H12 F2 N2 O3 S1

RESIDUE   F2G     76
CONECT      O22    2 C21  H22
CONECT      C21    4 O22  O23  N1   H21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  C26  C30  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29 H301 H302
CONECT      N1     3 C21  C2   HN1
CONECT      C2     4 N1   C3   C6   H2
CONECT      C3     4 C2   C5   C4   H3
CONECT      C5     4 C3   H51  H52  H53
CONECT      C4     4 C3   H41  H42  H43
CONECT      C6     4 C2   O7   N8   H6
CONECT      O7     2 C6   HO7
CONECT      N8     3 C6   C9   HN8
CONECT      C9     4 N8   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   O12  N13  H11
CONECT      O12    2 C11  H12
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C19  C15  H14
CONECT      C19    4 C14  C31  O20  H19
CONECT      C31    4 C19 H311 H312 H313
CONECT      O20    2 C19  H20
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  O17  O18  H16
CONECT      O17    2 C16  H17
CONECT      O18    2 C16  H18
CONECT      H22    1 O22
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT      H12    1 O12
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H20    1 O20
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT      H18    1 O18
END   
HET    F2G             76
HETNAM     F2G 3-(2-{2-[(CYCLOHEXYLMETHOXY-HYDRO-METHYL)-AMINO]-1-HYDR
HETNAM   2 F2G OXY-3-METHYL-BUTYLAMINO}-1-HYDROXY-PROPYLAMINO)-PENTANE
HETNAM   3 F2G -1,1,4-TRIOL
FORMUL      F2G    C21 H45 N3 O7

RESIDUE   F2I     79
CONECT      N1     3 C8   C15  HN1
CONECT      C4     3 C5   C8   C3
CONECT      C5     3 C4   C    H5
CONECT      C6     3 C    O    N
CONECT      C7     4 C2   H71  H72  H73
CONECT      C8     3 N1   C4   O1
CONECT      C10    4 C13  N   H101 H102
CONECT      C13    4 C10  C14 H131 H132
CONECT      C15    4 N1   C17  C16  H15
CONECT      C17    4 C15  C28 H171 H172
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  I
CONECT      C26    3 C27  C31  F
CONECT      C28    3 C17  C27  C29
CONECT      C      3 C5   C6   C1
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H3
CONECT      O      1 C6
CONECT      N      3 C6   C10  C9
CONECT      C9     4 N    C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C14    4 C13 H141 H142 H143
CONECT      O1     1 C8
CONECT      C16    4 C15  C18  O2   H16
CONECT      C18    4 C16  N2  H181 H182
CONECT      N2     3 C18  C19  HN2
CONECT      C19    4 C20  N2  H191 H192
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C20  C24  H25
CONECT      I      1 C24
CONECT      C27    3 C26  C28  H27
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  F1
CONECT      C31    3 C26  C30  H31
CONECT      F      1 C26
CONECT      F1     1 C30
CONECT      O2     2 C16  HO2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN2    1 N2
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      HO2    1 O2
END   
HET    F2I             79
HETNAM     F2I N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODO
HETNAM   2 F2I BENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMID
HETNAM   3 F2I E
FORMUL      F2I    C32 H38 F2 I1 N3 O3

RESIDUE   F2O      3
CONECT      FE1    1 O
CONECT      FE2    1 O
CONECT      O      2 FE1  FE2
END   
HET    F2O              3
HETNAM     F2O MU-OXO-DIIRON(III)
FORMUL      F2O    Fe2 O1

RESIDUE   F2P     36
CONECT      P1     4 O1   O11  O12  O13
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HD
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   P6
CONECT      O11    2 P1   H11
CONECT      O12    2 P1   H12
CONECT      O13    1 P1
CONECT      P6     4 O6   O61  O62  O63
CONECT      O61    1 P6
CONECT      O62    2 P6   H62
CONECT      O63    2 P6   H63
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT      HD     1 O5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
xxCONECT      H11    1 O11
xxCONECT      H12    1 O12
xxCONECT      H62    1 O62
xxCONECT      H63    1 O63
END   
HET    F2P             36
HETNAM     F2P 1,6-DI-O-PHOSPHONO-D-ALLITOL
FORMUL      F2P    C6 H16 O12 P2

RESIDUE   F32     56
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  N45  C25  H22
CONECT      N45    3 C22  C10  H45
CONECT      C17    3 C19  C6   H17
CONECT      C19    3 C17  C23  H19
CONECT      C23    3 C19  C4   N11
CONECT      C4     3 C23  C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C17  C5   H6
CONECT      N11    3 C23  C25  H11
CONECT      C25    3 C22  N11  N13
CONECT      N13    2 C4   C25
CONECT      C7     3 C8   C24  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C18  S1
CONECT      C18    3 C9   C20  N1
CONECT      C20    3 C18  C24  H20
CONECT      C24    3 C7   C20  H24
CONECT      S1     2 C9   C10
CONECT      C10    3 N45  S1   N1
CONECT      N1     2 C18  C10
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 N11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT      H24    1 C24
END   
HET    F32             56
HETNAM     F32 (5S)-5-{4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(1,3-BENZOTH
HETNAM   2 F32 IAZOL-2-YLAMINO)ETHYL]PHENYL}ISOTHIAZOLIDIN-3-ONE 1,1-D
HETNAM   3 F32 IOXIDE
FORMUL      F32    C25 H21 N5 O3 S2

RESIDUE   F3F     33
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    2 CAF  CAH
CONECT      CAH    2 CAG  CAI
CONECT      CAI    3 CAH  OAM  CAJ
CONECT      OAM    2 CAI  CAL
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 OAM  CAK  CAN
CONECT      CAN    3 CAL  OAY  SAO
CONECT      OAY    1 CAN
CONECT      SAO    2 CAN  CAP
CONECT      CAP    3 SAO  NAT  NAQ
CONECT      NAT    3 CAP  CAS  HAT
CONECT      CAS    3 NAT  CAU  NAR
CONECT      CAU    4 CAS  FAW  FAX  FAV
CONECT      FAW    1 CAU
CONECT      FAX    1 CAU
CONECT      FAV    1 CAU
CONECT      NAR    2 CAS  NAQ
CONECT      NAQ    2 CAP  NAR
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAT    1 NAT
END   
HET    F3F             33
HETNAM     F3F S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYL
HETNAM   2 F3F ETHYNYL)FURAN-2-CARBOTHIOATE
FORMUL      F3F    C16 H8 F3 N3 O2 S1

RESIDUE   F3G     60
CONECT      O22    1 C21
CONECT      C21    3 O22  O23  N1
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      N1     3 C21  C2   HN1
CONECT      C2     4 N1   C3   C6   H2
CONECT      C3     4 C2   C5   C4   H3
CONECT      C5     4 C3   H51  H52  H53
CONECT      C4     4 C3   H41  H42  H43
CONECT      C6     3 C2   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   HN8
CONECT      C9     4 N8   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C19  C15  H14
CONECT      C19    3 C14  C31  O20
CONECT      C31    4 C19 H311 H312 H313
CONECT      O20    1 C19
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  O17  O18
CONECT      O17    2 C16  H17
CONECT      O18    1 C16
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H151    1 C15
CONECT     H152    1 C15
xxCONECT      H17    1 O17
END   
HET    F3G             60
HETNAM     F3G 3-[2-(2-BENZYLOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-P
HETNAM   2 F3G ROPIONYLAMINO]-4-OXO-PENTANOIC ACID
FORMUL      F3G    C21 H29 N3 O7

RESIDUE   F3P     43
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   F    H2
CONECT      C3     4 C2   C4   C10  O1
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C3  H101 H102 H103
CONECT      F      1 C2
CONECT      O1     2 C3   PA
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB  HO3B
CONECT      O1B    1 PB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO3B    1 O3B
END   
HET    F3P             43
HETSYN     F3P 2-FLUOROLINALYL DIPHOSPHATE
HETNAM     F3P (1S)-1-[(1S)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROG
HETNAM   2 F3P EN DIPHOSPHATE
FORMUL      F3P    C10 H23 F1 O7 P2

RESIDUE   F3S      7
CONECT      FE1    3 S1   S2   S3
CONECT      FE3    3 S1   S3   S4
CONECT      FE4    3 S2   S3   S4
CONECT      S1     2 FE1  FE3
CONECT      S2     2 FE1  FE4
CONECT      S3     3 FE1  FE3  FE4
CONECT      S4     2 FE3  FE4
END   
HET    F3S              7
HETNAM     F3S FE3-S4 CLUSTER
FORMUL      F3S    Fe3 S4

RESIDUE   F42     89
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C10
CONECT      C5     3 C4A  C5A  H5
CONECT      C5A    3 C5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   O8M  C9
CONECT      O8M    2 C8  HM81
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P    C1I
CONECT      C1I    4 O3P  C2I  C3I H1I1
CONECT      C2I    4 C1I H2I1 H2I2 H2I3
CONECT      C3I    3 C1I  O3I  N1H
CONECT      O3I    1 C3I
CONECT      N1H    3 C3I  C1H HNH1
CONECT      C1H    4 N1H  C2H  C3H H1H1
CONECT      C2H    3 C1H  O2U  O2T
CONECT      O2U    2 C2H  HXU
CONECT      O2T    1 C2H
CONECT      C3H    4 C1H  C4H H3H1 H3H2
CONECT      C4H    4 C3H  C5H H4H1 H4H2
CONECT      C5H    3 C4H  O5H  N1G
CONECT      O5H    1 C5H
CONECT      N1G    3 C5H  C1G HNG1
CONECT      C1G    4 N1G  C2G  C3G H1G1
CONECT      C2G    3 C1G  O2V  O2W
CONECT      O2V    2 C2G  HXV
CONECT      O2W    1 C2G
CONECT      C3G    4 C1G  C4G H3G1 H3G2
CONECT      C4G    4 C3G  C5G H4G1 H4G2
CONECT      C5G    3 C4G  O6G  O7G
CONECT      O6G    2 C5G  HXT
CONECT      O7G    1 C5G
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HC7    1 C7
CONECT     HM81    1 O8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
CONECT     H1I1    1 C1I
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H2I3    1 C2I
CONECT     HNH1    1 N1H
CONECT     H1H1    1 C1H
xxCONECT      HXU    1 O2U
CONECT     H3H1    1 C3H
CONECT     H3H2    1 C3H
CONECT     H4H1    1 C4H
CONECT     H4H2    1 C4H
CONECT     HNG1    1 N1G
CONECT     H1G1    1 C1G
xxCONECT      HXV    1 O2V
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H4G1    1 C4G
CONECT     H4G2    1 C4G
xxCONECT      HXT    1 O6G
END   
HET    F42             89
HETNAM     F42 COENZYME F420
FORMUL      F42    C29 H36 N5 O18 P1

RESIDUE   F43    111
CONECT      NI     4 NA   NB   NC   ND
CONECT      NA     3 NI   C1A  C4A
CONECT      CHA    4 C1A  C4D HHA1 HHA2
CONECT      C1A    3 NA   CHA  C2A
CONECT      C2A    4 C1A  C3A  C5A  C9A
CONECT      C3A    4 C2A  C4A  CAA  H3A
CONECT      C4A    4 NA   C3A  CHB  H4A
CONECT      C5A    4 C2A  C6A H5A1 H5A2
CONECT      C6A    3 C5A  O7A  N8A
CONECT      O7A    1 C6A
CONECT      N8A    3 C6A HN81 HN82
CONECT      C9A    4 C2A H9A1 H9A2 H9A3
CONECT      CAA    4 C3A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CCA HBA1 HBA2
CONECT      CCA    3 CBA  ODA  OEA
CONECT      ODA    2 CCA  HOA
CONECT      OEA    1 CCA
CONECT      NB     3 NI   C1B  C4B
CONECT      CHB    4 C4A  C1B HHB1 HHB2
CONECT      C1B    4 NB   CHB  C2B  N5B
CONECT      C2B    4 C1B  C3B  C8B  C9B
CONECT      C3B    4 C2B  C4B  CAB  H3B
CONECT      C4B    4 NB   C3B  CHC  H4B
CONECT      N5B    3 C1B  C6B  HN5
CONECT      C6B    3 N5B  O7B  C8B
CONECT      O7B    1 C6B
CONECT      C8B    4 C2B  C6B H8B1 H8B2
CONECT      C9B    4 C2B H9B1 H9B2 H9B3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CCB HBB1 HBB2
CONECT      CCB    3 CBB  ODB  OEB
CONECT      ODB    2 CCB  HOB
CONECT      OEB    1 CCB
CONECT      NC     3 NI   C1C  C4C
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 NC   CHC  C2C
CONECT      C2C    4 C1C  C3C  C5C  H2C
CONECT      C3C    4 C2C  C4C  C8C  H3C
CONECT      C4C    3 NC   C3C  CHD
CONECT      C5C    4 C2C  C6C H5C1 H5C2
CONECT      C6C    3 C5C  O7C  O8C
CONECT      O7C    2 C6C  HO7
CONECT      O8C    1 C6C
CONECT      C8C    4 C3C  C9C H8C1 H8C2
CONECT      C9C    4 C8C  CAC H9C1 H9C2
CONECT      CAC    3 C9C  OBC  OCC
CONECT      OBC    1 CAC
CONECT      OCC    2 CAC  HOC
CONECT      ND     3 NI   C1D  C4D
CONECT      CHD    3 C4C  C1D  C7D
CONECT      C1D    3 ND   CHD  C2D
CONECT      C2D    3 C1D  C3D  C5D
CONECT      C3D    3 C2D  C4D  C9D
CONECT      C4D    3 CHA  ND   C3D
CONECT      C5D    4 C2D  C6D H5D1 H5D2
CONECT      C6D    4 C5D  C7D H6D1 H6D2
CONECT      C7D    3 CHD  C6D  O8D
CONECT      O8D    1 C7D
CONECT      C9D    4 C3D  CAD H9D1 H9D2
CONECT      CAD    3 C9D  OBD  OCD
CONECT      OBD    1 CAD
CONECT      OCD    2 CAD  HOD
CONECT     HHA1    1 CHA
CONECT     HHA2    1 CHA
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     HN81    1 N8A
CONECT     HN82    1 N8A
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT     H9A3    1 C9A
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      HOA    1 ODA
CONECT     HHB1    1 CHB
CONECT     HHB2    1 CHB
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      HN5    1 N5B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H9B3    1 C9B
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
xxCONECT      HOB    1 ODB
CONECT      HHC    1 CHC
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
xxCONECT      HO7    1 O7C
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
CONECT     H9C1    1 C9C
CONECT     H9C2    1 C9C
xxCONECT      HOC    1 OCC
CONECT     H5D1    1 C5D
CONECT     H5D2    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     H9D1    1 C9D
CONECT     H9D2    1 C9D
xxCONECT      HOD    1 OCD
END   
HET    F43            111
HETNAM     F43 FACTOR 430
FORMUL      F43    C42 H49 N6 Ni1 O13

RESIDUE   F50      9
CONECT      C      3 O    OXT  CH3
CONECT      OX1    2 OXT  HX1
CONECT      O      1 C
CONECT      OXT    2 C    OX1
CONECT      CH3    4 C   HH31 HH32 HH33
CONECT      HX1    1 OX1
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
END   
HET    F50              9
HETNAM     F50 ETHANEPEROXOIC ACID
FORMUL      F50    C2 H4 O3

RESIDUE   F6B     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  F21
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C15  C19  F22
CONECT      F21    1 C16
CONECT      F22    1 C20
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
CONECT     H17C    1 C17
CONECT     H18C    1 C18
CONECT     H19C    1 C19
END   
HET    F6B             34
HETNAM     F6B N-(2,6-DIFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      F6B    C14 H12 F2 N2 O3 S1

RESIDUE   F6F     32
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     4 O7   F9   F10  F11
CONECT      F9     1 C8
CONECT      F10    1 C8
CONECT      F11    1 C8
CONECT      C12    3 C4   N13  O14
CONECT      N13    3 C12  C15  H13
CONECT      O14    1 C12
CONECT      C15    4 N13  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  P18
CONECT      P18    4 O17  O19  O20  O21
CONECT      O19    2 P18  H19
CONECT      O20    1 P18
CONECT      O21    2 P18  H21
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
xxCONECT      H19    1 O19
xxCONECT      H21    1 O21
END   
HET    F6F             32
HETSYN     F6F N-(4'-TRIFLUOROMETHOXYBENZOYL)-2-AMINO-1-ETHYLPHOSPHATE
HETSYN   2 F6F , F6
HETNAM     F6F 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN 
HETNAM   2 F6F PHOSPHATE
FORMUL      F6F    C10 H11 F3 N1 O6 P1

RESIDUE   F6P     29
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    F6P             29
HETNAM     F6P FRUCTOSE-6-PHOSPHATE
FORMUL      F6P    C6 H13 O9 P1

RESIDUE   F6R     29
CONECT      C1     4 C2   O1  H1C1 H1C2
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O1     2 C1   H1
CONECT      O2     1 C2
CONECT      O3     2 C3   HA
CONECT      O4     2 C4   HB
CONECT      O5     2 C5   HC
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P    HO1
CONECT      O2P    2 P    HO2
CONECT      O3P    1 P
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H1     1 O1
CONECT      HA     1 O3
CONECT      HB     1 O4
CONECT      HC     1 O5
xxCONECT      HO1    1 O1P
xxCONECT      HO2    1 O2P
END   
HET    F6R             29
HETNAM     F6R FRUCTOSE -6-PHOSPHATE
FORMUL      F6R    C6 H13 O9 P1

RESIDUE   F83     40
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11 H12A
CONECT      C2     4 C1   N1   C10  H2
CONECT      N1     3 C2   C3   HN1
CONECT      C3     4 N1   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   S1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C2   C9  H101 H102
CONECT      S1     4 C6   O2   O3   N2
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N2     3 S1   C11  HN2
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  CL1
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      CL1    1 C14
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    F83             40
HETSYN     F83 3-HYDROXYMETHYL-7-(N-4-CHLOROPHENYLAMINOSULFONYL)-1,2,3
HETSYN   2 F83 ,4-TETRAHYDROISOQUINOLINE
HETNAM     F83 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRA
HETNAM   2 F83 HYDROISOQUINOLINE-7-SULFONAMIDE
FORMUL      F83    C16 H17 Cl1 N2 O3 S1

RESIDUE   F89     61
CONECT      C1     3 O1A  N2   C1A
CONECT      O1A    1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   C3M  N4
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      N4     2 C3   C4A
CONECT      C4A    3 N4   C5   C1A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C6A  H6
CONECT      C6A    3 C6   C7   C1B
CONECT      C7     3 C6A  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C1B  H10
CONECT      C1B    3 C6A  C10  C1A
CONECT      C1A    3 C1   C4A  C1B
CONECT      C11    4 C9   N12 H111 H112
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  C
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C15  N   H191 H192
CONECT      C      3 C16  O    N
CONECT      O      1 C
CONECT      N      3 C19  C    CA
CONECT      CA     4 N    CT   CB   HA
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      HN2    1 N2
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HA     1 CA
CONECT      HO2    1 O2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    F89             61
HETSYN     F89 FOLATE ANALOG 1843U89
HETNAM     F89 S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-
HETNAM   2 F89 9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID
FORMUL      F89    C27 H24 N4 O6

RESIDUE   F9F     33
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     4 O7   F9F  F10  F11
CONECT      F9F    1 C8
CONECT      F10    1 C8
CONECT      F11    1 C8
CONECT      S12    4 C4   N13  O21  O22
CONECT      N13    3 S12  C14  H13
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  P17
CONECT      P17    4 O16  O18  O19  O20
CONECT      O18    2 P17  H18
CONECT      O19    1 P17
CONECT      O20    2 P17  H20
CONECT      O21    1 S12
CONECT      O22    1 S12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
xxCONECT      H18    1 O18
xxCONECT      H20    1 O20
END   
HET    F9F             33
HETSYN     F9F N-(4'-TRIFLUOROMETHOXYBENZENESULFONYL)-2-AMINO-1-ETHYLP
HETSYN   2 F9F HOSPHATE, F9
HETNAM     F9F 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DI
HETNAM   2 F9F HYDROGEN PHOSPHATE
FORMUL      F9F    C9 H11 F3 N1 O7 P1 S1

RESIDUE    FA     51
CONECT      C2     3 N1   NA2  N3
CONECT      C4     3 C4A  N3   O4
CONECT      C4A    3 C4   C8A  N5
CONECT      C6     3 C7   C9   N5
CONECT      C7     3 C6   N8   H7
CONECT      C8A    3 C4A  N1   N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      C14    3 C13  C15  N10
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C16  C
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C      3 C11  NP1  O
CONECT      CA1    4 CT1  CB1  NP1  HA1
CONECT      CT1    3 CA1  O21  O11
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  OE2
CONECT      N1     3 C2   C8A  HN1
CONECT      NA2    3 C2  HA21 HA22
CONECT      N3     2 C2   C4
CONECT      O4     1 C4
CONECT      N5     2 C4A  C6
CONECT      N8     2 C7   C8A
CONECT      N10    3 C9   C14  H10
CONECT      NP1    3 C    CA1  HNP
CONECT      O      1 C
CONECT      O21    2 CT1  H21
CONECT      O11    1 CT1
CONECT      OE1    2 CD1 HOE1
CONECT      OE2    1 CD1
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN1    1 N1
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      H10    1 N10
CONECT      HNP    1 NP1
xxCONECT      H21    1 O21
xxCONECT     HOE1    1 OE1
END   
HET    FA              51
HETNAM     FA  FOLIC ACID
FORMUL      FA     C19 H19 N7 O6

RESIDUE   FA1     22
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C      3 O1   O2   C1
CONECT      O1     2 C    H1
CONECT      O30    2 C1   H30
CONECT      O2     1 C
CONECT      C1     4 C2   C6   C    O30
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 O1
CONECT      H30    1 O30
END   
HET    FA1             22
HETNAM     FA1 2,3 -ANHYDRO-QUINIC ACID
FORMUL      FA1    C7 H10 O5

RESIDUE   FA2     33
CONECT      P      4 OP1  OP2  O3'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O3'    2 P    C3'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H6A  H6B
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C4'    4 O4'  C3' H4'1 H4'2
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      O2'    2 C2' HO2'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H2     1 C2
CONECT      H6A    1 N6
CONECT      H6B    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO2'    1 O2'
xxCONECT     HOP3    1 OP3
END   
HET    FA2             33
HETNAM     FA2 5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXYTETRAHYDROFURAN-3-YL
HETNAM   2 FA2  DIHYDROGEN PHOSPHATE
FORMUL      FA2    C9 H12 N5 O6 P1

RESIDUE   FA3     22
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      F1     1 C5
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     3 F1   C4   C6
CONECT      C6     3 C5   C1   H6
CONECT      C      3 O1   O2   C1
CONECT      O1     2 C    H1
CONECT      O30    2 C1   H30
CONECT      O2     1 C
CONECT      C1     4 C2   C6   C    O30
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H6     1 C6
CONECT      H1     1 O1
CONECT      H30    1 O30
END   
HET    FA3             22
HETNAM     FA3 2-ANHYDRO-3-FLUORO-QUINIC ACID
FORMUL      FA3    C7 H9 F1 O5

RESIDUE   FA4     75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C27
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  N17  O19
CONECT      N17    3 C16  C18  H17
CONECT      C18    4 N17  C20  C21  H18
CONECT      O19    1 C16
CONECT      C20    4 C18  C23 H201 H202
CONECT      C21    3 C18  N22  O33
CONECT      N22    3 C21  O32  H22
CONECT      C23    4 C20  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N26 H251 H252
CONECT      N26    3 C25 H261 H262
CONECT      C27    4 C4   N28 H271 H272
CONECT      N28    3 C27  C29  H28
CONECT      C29    3 N28  N30  N31
CONECT      N30    3 C29 H301 H302
CONECT      N31    2 C29  H31
CONECT      O32    2 N22  H32
CONECT      O33    1 C21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 N28
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H31    1 N31
CONECT      H32    1 O32
END   
HET    FA4             75
HETSYN     FA4 (2-(9-((R)-1-(HYDROXYCARBAMOYL)-5-AMINOPENTYLCARBAMOYL)
HETSYN   2 FA4 NONYL)BENZYL)GUANIDINE, GUANIDINOMETHYLBENZIL D-LYSINE 
HETSYN   3 FA4 HYDROXAMATE
HETNAM     FA4 SM-25453
FORMUL      FA4    C24 H42 N6 O3

RESIDUE   FA5     57
CONECT      C      3 O    CA   OP3
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 C    P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    FA5             57
HETNAM     FA5 ADENOSINE-5'-[PHENYLALANINYL-PHOSPHATE]
FORMUL      FA5    C19 H23 N6 O8 P1

RESIDUE   FA6     25
CONECT      O2     1 C7
CONECT      C7     3 O2   O1   C1
CONECT      O1     2 C7   H1
CONECT      C1     4 C7   O3   C2   C6
CONECT      O3     2 C1   H3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N1   C4
CONECT      N1     2 C3   O6
CONECT      O6     2 N1   H6
CONECT      C4     4 C3   O4   C5   H4C
CONECT      O4     2 C4   H4
CONECT      C5     4 C4   O5   C6   H5C
CONECT      O5     2 C5   H5
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      H1     1 O1
CONECT      H3     1 O3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H6     1 O6
CONECT      H4C    1 C4
CONECT      H4     1 O4
CONECT      H5C    1 C5
CONECT      H5     1 O5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    FA6             25
HETNAM     FA6 3-HYDROXYIMINO QUINIC ACID
FORMUL      FA6    C7 H11 N1 O6

RESIDUE   FAA    100
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     3 C4X  C5X  C7P
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 PA   P
CONECT      C7P    4 N5   C1P H7P1 H7P2
CONECT      C1P    3 C7P  C2P  C6P
CONECT      C2P    3 C1P  C3P  H2P
CONECT      C3P    3 C2P  C4P  H3P
CONECT      C4P    3 C3P  O4P  C5P
CONECT      O4P    2 C4P HOP4
CONECT      C5P    3 C4P  C6P  H5P
CONECT      C6P    3 C1P  C5P  H6P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H7P1    1 C7P
CONECT     H7P2    1 C7P
CONECT      H2P    1 C2P
CONECT      H3P    1 C3P
CONECT     HOP4    1 O4P
CONECT      H5P    1 C5P
CONECT      H6P    1 C6P
END   
HET    FAA            100
HETNAM     FAA N5-(4-HYDROXYBENZYL)FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      FAA    C34 H39 N9 O16 P2

RESIDUE   FAB     97
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     3 C4X  C5X  C2'
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2D H1'1 H1'2
CONECT      C2D    4 C1'  O2'  C3D  H2'
CONECT      O2'    2 C2D HO2'
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3'
CONECT      C4D    4 C3D  O4'  C5D  H4'
CONECT      O4'    2 C4D HO4'
CONECT      C5D    4 C4D  O5' H5'1 H5'2
CONECT      O5'    2 C5D  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 PA   P
CONECT      C2'    3 N5   O3'  C3'
CONECT      O3'    1 C2'
CONECT      C3'    4 C2'  C4'  C5'  H3'
CONECT      C4'    4 C3' H4'1 H4'2 H4'3
CONECT      C5'    4 C3' H51X H52X H5'3
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2D
CONECT     HO2'    1 O2'
CONECT      H3D    1 C3D
CONECT     HO3'    1 O3D
CONECT      H4'    1 C4D
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
CONECT     H51X    1 C5'
CONECT     H52X    1 C5'
CONECT     H5'3    1 C5'
END   
HET    FAB             97
HETNAM     FAB FLAVIN-ADENINE DINUCLEOTIDE-N5-ISOBUTYL KETONE
FORMUL      FAB    C31 H39 N9 O16 P2

RESIDUE   FAC     13
CONECT      C      4 O1   O2   C1   C2
CONECT      O1     2 C    H1
CONECT      O2     2 C    H2
CONECT      C1     4 C    F1   F2   F3
CONECT      C2     4 C    F4   F5   F6
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      F4     1 C2
CONECT      F5     1 C2
CONECT      F6     1 C2
CONECT      H1     1 O1
CONECT      H2     1 O2
END   
HET    FAC             13
HETSYN     FAC HEXAFLUOROACETONE HYDRATE
HETNAM     FAC 1,1,1,3,3,3-HEXAFLUOROPROPANEDIOL
FORMUL      FAC    C3 H2 F6 O2

RESIDUE   FAD     86
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     2 C4X  C5X
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 PA   P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FAD             86
HETNAM     FAD FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      FAD    C27 H33 N9 O15 P2

RESIDUE   FAE     87
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    3 C8A  C5A  H7A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3P    2 PA   P
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     2 C4X  C5X
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O3P  O5'  O1P  O2P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT      H7A    1 N7A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FAE             87
HETNAM     FAE FLAVIN-N7 PROTONATED-ADENINE DINUCLEOTIDE
FORMUL      FAE    C27 H34 N9 O15 P2 1+

RESIDUE   FAF     46
CONECT      CX     3 OX   CAX  NL
CONECT      OX     1 CX
CONECT      CAX    4 CX  HAX1 HAX2 HAX3
CONECT      NL     3 CX   CAL  HL
CONECT      CAL    4 NL   CBL  C    HAL
CONECT      CBL    4 CAL  CGL HBL1 HBL2
CONECT      CGL    4 CBL  CDL  CDM  HGL
CONECT      CDL    4 CGL HDL1 HDL2 HDL3
CONECT      CDM    4 CGL HDM1 HDM2 HDM3
CONECT      C      3 CAL  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CW   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CW     3 CA   OW   HW
CONECT      OW     1 CW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT      HL     1 NL
CONECT      HAL    1 CAL
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT      HGL    1 CGL
CONECT     HDL1    1 CDL
CONECT     HDL2    1 CDL
CONECT     HDL3    1 CDL
CONECT     HDM1    1 CDM
CONECT     HDM2    1 CDM
CONECT     HDM3    1 CDM
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HW     1 CW
END   
HET    FAF             46
HETNAM     FAF 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENY
HETNAM   2 FAF L-ETHYL)-AMIDE
FORMUL      FAF    C17 H24 N2 O3

RESIDUE   FAG     76
CONECT      C3A    3 C3   C4A  CBA
CONECT      C3     4 C3A  C2A  H31  H32
CONECT      C2A    4 C3   C1  H2A1 H2A2
CONECT      C1     3 C2A  O1   CBA
CONECT      O1     1 C1
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   HN9
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   C8A
CONECT      C8     3 N7   O8   H8
CONECT      O8     1 C8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C8A    4 N7   C9   O7   H8A
CONECT      C9     4 C8A  O9   C9A  H9
CONECT      O9     2 C9   HO9
CONECT      C9A    4 C9   C9B  C6A  H9A
CONECT      C9B    3 C9A  C5M  CAA
CONECT      O7     2 C8A  C6A
CONECT      C6A    4 C9A  O7   O6A  H6A
CONECT      O6A    2 C6A  C5M
CONECT      C5M    3 C9B  O6A  C5B
CONECT      C5B    3 C5M  C4B  H5B
CONECT      C4B    3 C5B  O4   C4A
CONECT      O4     2 C4B  CM
CONECT      CM     4 O4   HM1  HM2  HM3
CONECT      C4A    3 C3A  C4B  CAA
CONECT      CAA    3 C9B  C4A  O10
CONECT      O10    2 CAA  C11
CONECT      C11    3 O10  O11  CBA
CONECT      O11    1 C11
CONECT      CBA    3 C3A  C1   C11
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HN9    1 N9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H8A    1 C8A
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H9A    1 C9A
CONECT      H6A    1 C6A
CONECT      H5B    1 C5B
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      O3P    2 P   HOP3
xxCONECT     HOP3    1 O3P
END   
HET    FAG             76
HETNAM     FAG [1',2'-DIDEOXY[2-AMINO-5-([9-HYDROXY-AFLATOXINB2-8-YL]-
HETNAM   2 FAG FORMYL-AMINO)-6-OXO-1,6-IHYDRO-PYRIMIDIN-4-YLAMINO]-RIB
HETNAM   3 FAG OFURANOSE]-5-MONOPHOSPHATE GROUP
FORMUL      FAG    C27 H28 N5 O15 P1

RESIDUE   FAL     53
CONECT      C22    4 O21  C23 H221 H222
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   N5   N14
CONECT      C4     3 C3   N5   N7
CONECT      C3     3 C2   C4   H3
CONECT      N5     2 C6   C4
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8  CL29
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13 CL30
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  H16
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 C16  C20  N14
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C22  C18
CONECT      N7     3 C4   C8   H7
CONECT      N14    3 C6   C15  H14
CONECT     CL29    1 C9
CONECT     CL30    1 C12
CONECT      C23    4 C22  C24  O28  H23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25 H261 H262 H263
CONECT      C27    4 N25 H271 H272 H273
CONECT      O28    2 C23  H28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H7     1 N7
CONECT      H14    1 N14
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 O28
END   
HET    FAL             53
HETNAM     FAL (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL
HETNAM   2 FAL }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FAL    C21 H23 Cl2 N5 O2

RESIDUE   FAM     90
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1   H21  H22
CONECT      C1     4 C2P  F1   C2   H1
CONECT      F1     1 C1
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2  HN21 HN22
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H1     1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    FAM             90
HETNAM     FAM ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHIA COENZYME A COMPLE
HETNAM   2 FAM X
FORMUL      FAM    C23 H38 F1 N8 O17 P3

RESIDUE   FAN     16
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   O1   H7
CONECT      N1     3 C3   C7   HN1
CONECT      O1     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
END   
HET    FAN             16
HETNAM     FAN FORMANILIDE
FORMUL      FAN    C7 H7 N1 O1

RESIDUE   FAP     53
CONECT      C22    3 C17  C21  H22
CONECT      C1     3 N2   N6   H1L
CONECT      C5     3 C4   N6   N16
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N2   N7
CONECT      C17    3 C22  C18  N16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  O23
CONECT      N2     2 C1   C3
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   H7
CONECT      N16    3 C5   C17  H16
CONECT      C21    3 C22  C20  H21
CONECT      O23    2 C20  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   F14
CONECT      C8     3 N7   C9   C13
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  F15
CONECT      F14    1 C9
CONECT      F15    1 C13
CONECT      C25    4 C24  C26  O30  H25
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  C29
CONECT      C28    4 N27 H281 H282 H283
CONECT      C29    4 N27 H291 H292 H293
CONECT      O30    2 C25  H30
CONECT      H22    1 C22
CONECT      H1L    1 C1
CONECT      H4     1 C4
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H7     1 N7
CONECT      H16    1 N16
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 O30
END   
HET    FAP             53
HETNAM     FAP (2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL
HETNAM   2 FAP }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FAP    C21 H23 F2 N5 O2

RESIDUE   FAR     41
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C5   C4
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C4     4 C3   H41  H42  H43
CONECT      C10    4 C8  H101 H102 H103
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    FAR             41
HETNAM     FAR FARNESYL
FORMUL      FAR    C15 H26

RESIDUE   FAS     86
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     2 C4X  C5X
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3     2 PA   P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FAS             86
HETNAM     FAS ARABINO-FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      FAS    C27 H33 N9 O15 P2

RESIDUE   FAT     50
CONECT      C1     3 OE1  OE2  C2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HE2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      HE2    1 OE2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    FAT             50
HETNAM     FAT 1-HEXYLDECANOIC ACID
FORMUL      FAT    C16 H32 O2

RESIDUE    FB     41
CONECT      O12    1 C12
CONECT      C12    3 O12  C5A  H12
CONECT      C5A    3 C12  C5   H5A
CONECT      C5     3 C5A  C6   C4
CONECT      C6     4 C5   O6   N10  C7
CONECT      O6     2 C6   HO6
CONECT      N10    3 C6   C9   H10
CONECT      C9     3 N10  O9   C1
CONECT      O9     1 C9
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O2   H31  H32
CONECT      O2     2 C3   C1
CONECT      C1     4 C9   O2   N8   C1A
CONECT      N8     3 C1   C7   HN8
CONECT      C7     3 C6   N8   O7
CONECT      O7     1 C7
CONECT      C1A    4 C1   O1A  C2A  H1A
CONECT      O1A    2 C1A  H1O
CONECT      C2A    4 C1A  C2B  O2A  C3A
CONECT      C2B    4 C2A  HB1  HB2  HB3
CONECT      O2A    2 C2A  H2O
CONECT      C3A    4 C2A  O3A  HA1  HA2
CONECT      O3A    2 C3A  H3O
CONECT      H12    1 C12
CONECT      H5A    1 C5A
CONECT      HO6    1 O6
CONECT      H10    1 N10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN8    1 N8
CONECT      H1A    1 C1A
CONECT      H1O    1 O1A
CONECT      HB1    1 C2B
CONECT      HB2    1 C2B
CONECT      HB3    1 C2B
CONECT      H2O    1 O2A
CONECT      HA1    1 C3A
CONECT      HA2    1 C3A
CONECT      H3O    1 O3A
END   
HET    FB              41
HETNAM     FB  5A-FORMYLBICYCLOMYCIN
FORMUL      FB     C13 H18 N2 O8

RESIDUE   FBA     18
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      4 C1   N    H1   H2A
CONECT      N      4 C    HN1  HN2  HN3
CONECT      F      1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    FBA             18
HETNAM     FBA 4-FLUOROBENZYLAMINE
FORMUL      FBA    C7 H9 F1 N1 1+

RESIDUE   FBC     25
CONECT      FL1    1 C1
CONECT      C1     3 FL1  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   FL2  C4
CONECT      FL2    1 C5
CONECT      C4     3 C5   C3   H4
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C12
CONECT      C12    3 C3   C7   C11
CONECT      C7     3 C12  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C
CONECT      C      3 C9   OC3  OC1
CONECT      OC3    1 C
CONECT      OC1    2 C    HC1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HC1    1 OC1
END   
HET    FBC             25
HETNAM     FBC 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID
FORMUL      FBC    C13 H8 F2 O2

RESIDUE   FBE     16
CONECT      C      3 O    C1   H
CONECT      O      1 C
CONECT      C1     4 C    C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   N    H41  H42
CONECT      N      3 C4   HN1  HN2
CONECT      H      1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    FBE             16
HETNAM     FBE 1-FORMYL-4-AMINO-2-BUTENE
FORMUL      FBE    C5 H9 N1 O1

RESIDUE   FBI     63
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      N3     3 C12  S1   C11
CONECT      C12    4 N3  H121 H122 H123
CONECT      S1     4 O1S  O2S  N3   C13
CONECT      C13    4 S1  H131 H132 H133
CONECT      C8     3 C10  N1   C81
CONECT      C10    3 C8   C9   C7
CONECT      C9     3 C10  N2   C91
CONECT      N2     2 C9   C11
CONECT      C11    3 N3   N2   N1
CONECT      N1     2 C8   C11
CONECT      C83    3 C82  C84  H83
CONECT      C82    3 C83  C81  H82
CONECT      C81    3 C8   C82  C86
CONECT      C86    3 C81  C85  H86
CONECT      C85    3 C86  C84  H85
CONECT      C84    3 C83  C85  F1
CONECT      F1     1 C84
CONECT      O1B    2 C1   H1B
CONECT      O1A    1 C1
CONECT      O3     2 C3   HO3
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C10  C6   H71  H72
CONECT      C91    4 C9   C92  C93  H91
CONECT      C92    4 C91 H921 H922 H923
CONECT      C93    4 C91 H931 H932 H933
CONECT      O5     2 C5   HO5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H83    1 C83
CONECT      H82    1 C82
CONECT      H86    1 C86
CONECT      H85    1 C85
CONECT      H1B    1 O1B
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT      HO5    1 O5
END   
HET    FBI             63
HETSYN     FBI ROSUVASTATIN
HETNAM     FBI 7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL-M
HETNAM   2 FBI ETHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC A
HETNAM   3 FBI CID
FORMUL      FBI    C22 H30 F1 N3 O6 S1

RESIDUE   FBL     53
CONECT      C22    4 O21  C23 H221 H222
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   N5   N14
CONECT      C4     3 C3   N5   N7
CONECT      C3     3 C2   C4   H3
CONECT      N5     2 C6   C4
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8  CL29
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13 CL30
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  H16
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 C16  C20  N14
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C22  C18
CONECT      N7     3 C4   C8   H7
CONECT      N14    3 C6   C15  H14
CONECT     CL29    1 C9
CONECT     CL30    1 C12
CONECT      C23    4 C22  C24  O28  H23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25 H261 H262 H263
CONECT      C27    4 N25 H271 H272 H273
CONECT      O28    2 C23  H28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H7     1 N7
CONECT      H14    1 N14
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 O28
END   
HET    FBL             53
HETNAM     FBL (2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL
HETNAM   2 FBL }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FBL    C21 H23 Cl2 N5 O2

RESIDUE   FBP     34
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    FBP             34
HETNAM     FBP FRUCTOSE-1,6-DIPHOSPHATE
FORMUL      FBP    C6 H14 O12 P2

RESIDUE   FBQ     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 N1   C5   C28
CONECT      C7     3 C3   C8   F27
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C2   C9  HC01
CONECT      N11    3 C4  H111 H112
CONECT      C12    4 C5   S13 H121 H122
CONECT      S13    2 C12  C14
CONECT      C14    4 S13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17 HC61
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  C19 HC81
CONECT      C19    3 C18  C20 HC91
CONECT      C20    3 C15  C19 HC02
CONECT      C21    4 C17  C22  O26  OS6
CONECT      C22    4 C21  F23  F24  F25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      O26    2 C21 HO62
CONECT      F27    1 C7
CONECT      C28    4 C6  H281 H282 H283
CONECT      OS6    2 C21 H6SO
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HC61    1 C16
CONECT     HC81    1 C18
CONECT     HC91    1 C19
CONECT     HC02    1 C20
CONECT     HO62    1 O26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H6SO    1 OS6
END   
HET    FBQ             47
HETSYN     FBQ 4-AMINO-5-FLUORO-2-METHYL-3-(3-TRIFLUOROACETYLBENZYLTHI
HETSYN   2 FBQ OMETHYL)QUINOLINE
HETNAM     FBQ 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]
HETNAM   2 FBQ THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL
FORMUL      FBQ    C20 H18 F4 N2 O2 S1

RESIDUE   FBR     39
CONECT      C1     4 C2   C8   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   BR7  C8
CONECT      BR7    1 C6
CONECT      C8     3 C1   C6   C9
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C12 HO13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C9   C14  C16
CONECT      C16    4 C1   C15 H161 H162
CONECT      C17    4 C1   C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    FBR             39
HETNAM     FBR (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H
HETNAM   2 FBR -fluoren-3-one
FORMUL      FBR    C17 H19 Br1 O2

RESIDUE   FBS     17
CONECT      C01    3 C02  C06  F11
CONECT      C02    3 C01  C03  HC2
CONECT      C03    3 C02  C04  HC3
CONECT      C04    3 C03  C05  S07
CONECT      C05    3 C04  C06  HC5
CONECT      C06    3 C01  C05  HC6
CONECT      S07    4 C04  O08  O09  NP0
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      NP0    3 S07 HN01 HN02
CONECT      F11    1 C01
CONECT      HC2    1 C02
CONECT      HC3    1 C03
CONECT      HC5    1 C05
CONECT      HC6    1 C06
CONECT     HN01    1 NP0
CONECT     HN02    1 NP0
END   
HET    FBS             17
HETNAM     FBS 4-FLOUROBENZENESULFONAMIDE
FORMUL      FBS    C6 H6 F1 N1 O2 S1

RESIDUE   FBT     17
CONECT      C01    3 C02  C06  HC1
CONECT      C02    3 C01  C03  HC2
CONECT      C03    3 C02  C04  F11
CONECT      C04    3 C03  C05  S07
CONECT      C05    3 C04  C06  F12
CONECT      C06    3 C01  C05  HC6
CONECT      S07    4 C04  O08  O09  NP0
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      NP0    3 S07 HN01 HN02
CONECT      F11    1 C03
CONECT      F12    1 C05
CONECT      HC1    1 C01
CONECT      HC2    1 C02
CONECT      HC6    1 C06
CONECT     HN01    1 NP0
CONECT     HN02    1 NP0
END   
HET    FBT             17
HETNAM     FBT 2,6-DIFLUOROBENZENESULFONAMIDE
FORMUL      FBT    C6 H5 F2 N1 O2 S1

RESIDUE   FBU     17
CONECT      C01    3 C02  C06  HC1
CONECT      C02    3 C01  C03  F12
CONECT      C03    3 C02  C04  HC3
CONECT      C04    3 C03  C05  S07
CONECT      C05    3 C04  C06  HC5
CONECT      C06    3 C01  C05  F11
CONECT      S07    4 C04  O08  O09  NP0
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      NP0    3 S07 HN01 HN02
CONECT      F11    1 C06
CONECT      F12    1 C02
CONECT      HC1    1 C01
CONECT      HC3    1 C03
CONECT      HC5    1 C05
CONECT     HN01    1 NP0
CONECT     HN02    1 NP0
END   
HET    FBU             17
HETNAM     FBU 3,5-DIFLUOROBENZENESULFONAMIDE
FORMUL      FBU    C6 H5 F2 N1 O2 S1

RESIDUE   FC1     35
CONECT      O6     2 C2   C11
CONECT      S7     2 C3   C10
CONECT      C8     3 C3   C12  H8
CONECT      C9     3 C4   C12  H9
CONECT      C5     3 C2   C10  H5
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 O6   C5   C1
CONECT      C3     3 S7   C8   C1
CONECT      C4     3 C9   C1   H4
CONECT      C10    3 S7   C5   O13
CONECT      C17    4 N16 H171 H172 H173
CONECT      C18    4 N16 H181 H182 H183
CONECT      N16    3 C17  C18  C15
CONECT      C11    4 O6   C14 H111 H112
CONECT      C12    3 C8   C9   H12
CONECT      O13    1 C10
CONECT      C14    4 C11  C15 H141 H142
CONECT      C15    4 N16  C14 H151 H152
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    FC1             35
HETNAM     FC1 THIOCOUMARIN
FORMUL      FC1    C14 H17 N1 O2 S1

RESIDUE   FC2     22
CONECT      OA     2 CA   CD
CONECT      CA     3 OA   C    CB
CONECT      C      3 CA   OB   OXT
CONECT      OB     2 C    HOB
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD   HG
CONECT      CD     3 OA   CG   C1
CONECT      OXT    1 C
CONECT      C1     3 CD   C2   C6
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL2
CONECT      C6     3 C1   C5   H6
CONECT      CL1    1 C2
CONECT      CL2    1 C5
CONECT      HOB    1 OB
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    FC2             22
HETNAM     FC2 5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID
FORMUL      FC2    C11 H6 Cl2 O3

RESIDUE   FC3     25
CONECT      OA     2 CA   CD
CONECT      CA     3 OA   C    CB
CONECT      C      3 CA   OB   OXT
CONECT      OB     2 C    HOB
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD   HG
CONECT      CD     3 OA   CG   C1
CONECT      OXT    1 C
CONECT      C1     3 CD   C2   C6
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL1    4 C2   F1   F2   F3
CONECT      F1     1 CL1
CONECT      F2     1 CL1
CONECT      F3     1 CL1
CONECT      HOB    1 OB
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    FC3             25
HETNAM     FC3 5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID
FORMUL      FC3    C12 H7 F3 O3

RESIDUE   FC6     13
CONECT      N24    1 C24
CONECT      C24    2 N24  FE2
CONECT      C21    2 FE2  N25
CONECT      N25    1 C21
CONECT      C22    2 FE2  N22
CONECT      N22    1 C22
CONECT      C26    2 FE2  N21
CONECT      N21    1 C26
CONECT      C23    2 FE2  N23
CONECT      N23    1 C23
CONECT      C11    2 FE2  N11
CONECT      N11    1 C11
END   
HET    FC6             13
HETSYN     FC6 FERRI(III)HEXACYANIDE
HETNAM     FC6 HEXACYANOFERRATE(3-)
FORMUL      FC6    C6 Fe1 N6

RESIDUE   FCA     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    FCA             23
HETNAM     FCA ALPHA-D-FUCOSE
FORMUL      FCA    C6 H12 O5

RESIDUE   FCB     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    FCB             23
HETNAM     FCB BETA-D-FUCOSE
FORMUL      FCB    C6 H12 O5

RESIDUE   FCD     22
CONECT      OA     2 CA   CD
CONECT      CA     3 OA   C    CB
CONECT      C      3 CA   OB   OXT
CONECT      OB     2 C    HOB
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD   HG
CONECT      CD     3 OA   CG   C1
CONECT      OXT    1 C
CONECT      C1     3 CD   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL2
CONECT      CL2    1 C6
CONECT      HOB    1 OB
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    FCD             22
HETNAM     FCD 5-(2-CHLOROPHENYL)FURAN-2-CARBOXYLIC ACID
FORMUL      FCD    C11 H7 Cl1 O3

RESIDUE   FCG    100
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H11  H12
CONECT      C4B    4 C5B  O4B  C3B  H5
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H1'
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H7
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8
CONECT      C2B    4 C1B  O2B  C3B H111
CONECT      O2B    2 C2B H122
CONECT      C3B    4 C4B  C2B  O3B  H15
CONECT      O3B    2 C3B  H16
CONECT      O3P    2 PA   P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  H3
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 C2'  N10 H1'1 H1'2
CONECT      N10    3 C1'  C10  C9A
CONECT      C10    4 N10  N1   C4X  H10
CONECT      N1     3 C10  C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C4X  H4
CONECT      O4     2 C4   HO4
CONECT      C4X    4 C10  C4   N5   C11
CONECT      N5     3 C4X  C5X  C13
CONECT      C9A    3 N10  C5X  C9
CONECT      C5X    3 N5   C9A  C6
CONECT      C9     3 C9A  C8   H9
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C11    4 C4X  C12 H141 H112
CONECT      C12    4 C11  C13 H121 H142
CONECT      C13    4 N5   C12  O14  H13
CONECT      O14    2 C13  H14
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C8     3 C9   C7   C8M
xxCONECT      HO2    1 O2A
CONECT      H11    1 C5B
CONECT      H12    1 C5B
CONECT      H5     1 C4B
CONECT      H1'    1 C1B
CONECT      H7     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT     H111    1 C2B
CONECT     H122    1 O2B
CONECT      H15    1 C3B
CONECT      H16    1 O3B
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3     1 O4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H10    1 C10
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H141    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H142    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
END   
HET    FCG            100
HETNAM     FCG (N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-FL
HETNAM   2 FCG AVIN-ADENINE DINUCLEOTIDE
FORMUL      FCG    C30 H43 N9 O16 P2

RESIDUE   FCI     95
CONECT      C1     3 C10  N7   O1
CONECT      C2     3 C11  N9   O2
CONECT      C3     3 C36  N5   O3
CONECT      C4     3 C13  N1   O4
CONECT      C5     3 C14  N2   O5
CONECT      C6     3 C35  N6   O6
CONECT      C7     3 C16  N3   O7
CONECT      C8     3 C17  N4   O17
CONECT      C9     3 C37  N8   O8
CONECT      C10    4 C1   C18  N1   H10
CONECT      C11    4 C2   C38  N2   H11
CONECT      C13    4 C4   C21  N3   H13
CONECT      C14    4 C5   N7  H141 H142
CONECT      C16    4 C7   C24  N4   H16
CONECT      C17    4 C8   N9  H171 H172
CONECT      C18    4 C10  C25 H181 H182
CONECT      C21    4 C13  C27 H211 H212
CONECT      C24    4 C16  C29 H241 H242
CONECT      C25    4 C18  C30 H251 H252
CONECT      C27    4 C21  C32 H271 H272
CONECT      C29    4 C24  C34 H291 H292
CONECT      C30    4 C25  N5  H301 H302
CONECT      C32    4 C27  N6  H321 H322
CONECT      C34    4 C29  N8  H341 H342
CONECT      C35    4 C6  H351 H352 H353
CONECT      C36    4 C3  H361 H362 H363
CONECT      C37    4 C9  H371 H372 H373
CONECT      C38    4 C11  O18 H381 H382
CONECT      N1     3 C4   C10  HN1
CONECT      N2     3 C5   C11  HN2
CONECT      N3     3 C7   C13  HN3
CONECT      N4     3 C8   C16  HN4
CONECT      N5     3 C3   C30  O10
CONECT      N6     3 C6   C32  O11
CONECT      N7     3 C1   C14  HN7
CONECT      N8     3 C9   C34  O14
CONECT      N9     3 C2   C17  HN9
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     2 C3   FE
CONECT      O4     1 C4
CONECT      O5     1 C5
CONECT      O6     2 C6   FE
CONECT      O7     1 C7
CONECT      O8     2 C9   FE
CONECT      O10    2 FE   N5
CONECT      O11    2 FE   N6
CONECT      O14    2 FE   N8
CONECT      O17    1 C8
CONECT      O18    2 C38  H18
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT      H18    1 O18
END   
HET    FCI             95
HETNAM     FCI FERRICROCIN-IRON
FORMUL      FCI    C28 H44 Fe1 N9 O13

RESIDUE   FCL     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CL1  CZ
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CL1    1 CE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    FCL             23
HETNAM     FCL 3-CHLORO-L-PHENYLALANINE
FORMUL      FCL    C9 H10 Cl1 N1 O2

RESIDUE   FCN     15
CONECT      C1     4 C2   O    P    H1
CONECT      C2     4 C1   C3   O    H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O      2 C1   C2
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FCN             15
HETSYN     FCN 1,2-EPOXYPROPYLPHOSPHONIC ACID
HETNAM     FCN FOSFOMYCIN
FORMUL      FCN    C3 H7 O4 P1

RESIDUE   FCO      7
CONECT      FE     3 C1   C2   C3
CONECT      C1     2 FE   N1
CONECT      N1     1 C1
CONECT      C2     2 FE   N2
CONECT      N2     1 C2
CONECT      C3     2 FE   O3
CONECT      O3     1 C3
END   
HET    FCO              7
HETNAM     FCO CARBONMONOXIDE-(DICYANO) IRON
FORMUL      FCO    C3 Fe1 N2 O1

RESIDUE   FCP     53
CONECT      C22    3 C17  C21  H22
CONECT      C1     3 N2   N6   HL
CONECT      C5     3 C4   N6   N16
CONECT      C4     3 C5   C3   HB
CONECT      C3     3 C4   N2   N7
CONECT      C17    3 C22  C18  N16
CONECT      C18    3 C17  C19  HE
CONECT      C19    3 C18  C20  HF
CONECT      C20    3 C19  C21  O23
CONECT      N2     2 C1   C3
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   HD
CONECT      N16    3 C5   C17  HC
CONECT      C21    3 C22  C20  HA
CONECT      O23    2 C20  C24
CONECT      C24    4 O23  C25  HA1  HB2
CONECT      C11    3 C10  C12  HH
CONECT      C10    3 C11  C9   HI
CONECT      C9     3 C10  C8   F14
CONECT      C8     3 N7   C9   C13
CONECT      C12    3 C11  C13  HJ
CONECT      C13    3 C8   C12  F15
CONECT      F14    1 C9
CONECT      F15    1 C13
CONECT      C25    4 C24  C26  O30  HG
CONECT      C26    4 C25  N27  HB1  HC2
CONECT      N27    3 C26  C28  C29
CONECT      C28    4 N27  HC1  HD2  HE3
CONECT      C29    4 N27  HD1  HE2  HF3
CONECT      O30    2 C25  HK
CONECT      H22    1 C22
CONECT      HL     1 C1
CONECT      HB     1 C4
CONECT      HE     1 C18
CONECT      HF     1 C19
CONECT      HD     1 N7
CONECT      HC     1 N16
CONECT      HA     1 C21
CONECT      HA1    1 C24
CONECT      HB2    1 C24
CONECT      HH     1 C11
CONECT      HI     1 C10
CONECT      HJ     1 C12
CONECT      HG     1 C25
CONECT      HB1    1 C26
CONECT      HC2    1 C26
CONECT      HC1    1 C28
CONECT      HD2    1 C28
CONECT      HE3    1 C28
CONECT      HD1    1 C29
CONECT      HE2    1 C29
CONECT      HF3    1 C29
CONECT      HK     1 O30
END   
HET    FCP             53
HETNAM     FCP (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL
HETNAM   2 FCP }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FCP    C21 H23 F2 N5 O2

RESIDUE   FCR     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   F1   F2   F3
CONECT      O4     2 C4   H4
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 O4
END   
HET    FCR             16
HETNAM     FCR ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL
FORMUL      FCR    C7 H5 F3 O1

RESIDUE   FCT     65
CONECT      O4     2 C1A  HO4
CONECT      C1A    4 O4   C2A  O5A  H1A
CONECT      C2A    4 C1A  C3A  F2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      F2A    1 C2A
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HOB6
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C4C HOC4
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      HO4    1 O4
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HOA3    1 O3A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     HOB6    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC4    1 O4C
CONECT     HOC6    1 O6C
END   
HET    FCT             65
HETNAM     FCT DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE
FORMUL      FCT    C18 H31 F1 O15

RESIDUE   FCX     89
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1   H21  H22
CONECT      C1     4 C2P  F1   C2   H1
CONECT      F1     1 C1
CONECT      C2     3 C1   O1   O2
CONECT      O1     1 C2
CONECT      O2     2 C2   HO2
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H1     1 C1
CONECT      HO2    1 O2
END   
HET    FCX             89
HETNAM     FCX ALPHA-FLUORO-CARBOXYMETHYLDETHIA COENZYME A COMPLEX
FORMUL      FCX    C23 H37 F1 N7 O18 P3

RESIDUE   FCY     14
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    FCY             14
HETNAM     FCY FREE CYSTEINE
FORMUL      FCY    C3 H7 N1 O2 S1

RESIDUE   FD1     64
CONECT      C65    3 C66  C64  C34
CONECT      C66    3 C65  C61 H661
CONECT      C64    3 C65  C63 H641
CONECT      C63    3 C64  C62 H631
CONECT      C62    3 C63  C61 H621
CONECT      C61    3 C66  C62  C25
CONECT      C25    3 C61  N43  N54
CONECT      N43    3 C25 H431 H432
CONECT      N54    2 C25 H541
CONECT      C34    4 C65  C31 H341 H342
CONECT      C31    4 C34  C35  N29 H311
CONECT      C35    3 C31  O36  N81
CONECT      O36    1 C35
CONECT      N81    3 C35  C71  C75
CONECT      C71    4 N81  C72  C91 H711
CONECT      C72    4 C71  C40 H721 H722
CONECT      C74    4 C75  C40 H741 H742
CONECT      C75    4 N81  C74 H751 H752
CONECT      C40    4 C72  C74 H401 H402
CONECT      C91    3 C71  O92  O93
CONECT      O92    2 C91 H921
CONECT      O93    1 C91
CONECT      N29    3 C31  S12 H291
CONECT      S12    4 N29  O32  O33  C2
CONECT      O32    1 S12
CONECT      O33    1 S12
CONECT      C2     3 S12  C3   C1
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C10  H41
CONECT      C9     3 C10  C1   C8
CONECT      C10    3 C4   C9   C5
CONECT      C1     3 C2   C9   H11
CONECT      C5     3 C10  C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C9   C7   H81
CONECT     H661    1 C66
CONECT     H641    1 C64
CONECT     H631    1 C63
CONECT     H621    1 C62
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H541    1 N54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H711    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H401    1 C40
CONECT     H402    1 C40
xxCONECT     H921    1 O92
CONECT     H291    1 N29
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
END   
HET    FD1             64
HETNAM     FD1 N-ALPHA-(2-NAPHTHYLSULFONYL)-N-(3-AMIDINO-L-PHENYLALANI
HETNAM   2 FD1 NYL)-D-PIPECOLINIC ACID
FORMUL      FD1    C26 H28 N4 O5 S1

RESIDUE   FD2     67
CONECT      C65    3 C66  C64  C34
CONECT      C66    3 C65  C61 H661
CONECT      C64    3 C65  C63 H641
CONECT      C63    3 C64  C62 H631
CONECT      C62    3 C63  C61 H621
CONECT      C61    3 C66  C62  C25
CONECT      C25    3 C61  N43  N54
CONECT      N43    3 C25 H431 H432
CONECT      N54    2 C25 H541
CONECT      C34    4 C65  C31 H341 H342
CONECT      C31    4 C34  C35  N29 H311
CONECT      C35    3 C31  O36  N81
CONECT      O36    1 C35
CONECT      N81    3 C35  C71  C75
CONECT      C71    4 N81  C72 H711 H712
CONECT      C72    4 C71  C40 H721 H722
CONECT      C74    4 C75  C40 H741 H742
CONECT      C75    4 N81  C74 H751 H752
CONECT      C40    4 C72  C74  C48 H401
CONECT      C48    3 C40  O49  O55
CONECT      O49    1 C48
CONECT      O55    2 C48  C99
CONECT      C99    4 O55 H991 H992 H993
CONECT      N29    3 C31  S12 H291
CONECT      S12    4 N29  O32  O33  C2
CONECT      O32    1 S12
CONECT      O33    1 S12
CONECT      C2     3 S12  C3   C1
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C10  H41
CONECT      C9     3 C10  C1   C8
CONECT      C10    3 C4   C9   C5
CONECT      C1     3 C2   C9   H11
CONECT      C5     3 C10  C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C9   C7   H81
CONECT     H661    1 C66
CONECT     H641    1 C64
CONECT     H631    1 C63
CONECT     H621    1 C62
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H541    1 N54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H401    1 C40
CONECT     H991    1 C99
CONECT     H992    1 C99
CONECT     H993    1 C99
CONECT     H291    1 N29
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
END   
HET    FD2             67
HETNAM     FD2 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANIN
HETNAM   2 FD2 YL)ISOPIPECOLINIC ACID METHYL ESTER
FORMUL      FD2    C27 H30 N4 O5 S1

RESIDUE   FD3     60
CONECT      C65    3 C66  C64  C34
CONECT      C66    3 C65  C61 H661
CONECT      C64    3 C65  C63 H641
CONECT      C63    3 C64  C62 H631
CONECT      C62    3 C63  C61 H621
CONECT      C61    3 C66  C62  C25
CONECT      C25    3 C61  N43  N54
CONECT      N43    3 C25 H431 H432
CONECT      N54    2 C25 H541
CONECT      C34    4 C65  C31 H341 H342
CONECT      C31    4 C34  C35  N29 H311
CONECT      C35    3 C31  O36  N81
CONECT      O36    1 C35
CONECT      N81    3 C35  C71  C75
CONECT      C71    4 N81  C72 H711 H712
CONECT      C72    4 C71  N40 H721 H722
CONECT      C74    4 C75  N40 H741 H742
CONECT      C75    4 N81  C74 H751 H752
CONECT      N40    3 C72  C74 H401
CONECT      N29    3 C31  S12 H291
CONECT      S12    4 N29  O32  O33  C2
CONECT      O32    1 S12
CONECT      O33    1 S12
CONECT      C2     3 S12  C3   C1
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C10  H41
CONECT      C9     3 C10  C1   C8
CONECT      C10    3 C4   C9   C5
CONECT      C1     3 C2   C9   H11
CONECT      C5     3 C10  C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C9   C7   H81
CONECT     H661    1 C66
CONECT     H641    1 C64
CONECT     H631    1 C63
CONECT     H621    1 C62
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H541    1 N54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H401    1 N40
CONECT     H291    1 N29
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
END   
HET    FD3             60
HETNAM     FD3 N-ALPHA-(2-NAPHTHYLSULFONYL)-3-AMIDINO-L-PHENYLALANINE 
HETNAM   2 FD3 PIPERAZIDE
FORMUL      FD3    C24 H27 N5 O3 S1

RESIDUE   FD4     65
CONECT      C65    3 C66  C64  C34
CONECT      C66    3 C65  C61 H661
CONECT      C64    3 C65  C63 H641
CONECT      C63    3 C64  C62 H631
CONECT      C62    3 C63  C61 H621
CONECT      C61    3 C66  C62  C25
CONECT      C25    3 C61  N43  N54
CONECT      N43    3 C25 H431 H432
CONECT      N54    2 C25 H541
CONECT      C34    4 C65  C31 H341 H342
CONECT      C31    4 C34  C35  N29 H311
CONECT      C35    3 C31  O36  N81
CONECT      O36    1 C35
CONECT      N81    3 C35  C71  C75
CONECT      C71    4 N81  C72 H711 H712
CONECT      C72    4 C71  N40 H721 H722
CONECT      C74    4 C75  N40 H741 H742
CONECT      C75    4 N81  C74 H751 H752
CONECT      N40    3 C72  C74  C48
CONECT      N29    3 C31  S12 H291
CONECT      S12    4 N29  O32  O33  C2
CONECT      O32    1 S12
CONECT      O33    1 S12
CONECT      C2     3 S12  C3   C1
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C10  H41
CONECT      C9     3 C10  C1   C8
CONECT      C10    3 C4   C9   C5
CONECT      C1     3 C2   C9   H11
CONECT      C5     3 C10  C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C9   C7   H81
CONECT      C48    3 N40  O49  C55
CONECT      O49    1 C48
CONECT      C55    4 C48 H551 H552 H553
CONECT     H661    1 C66
CONECT     H641    1 C64
CONECT     H631    1 C63
CONECT     H621    1 C62
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H541    1 N54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H291    1 N29
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
END   
HET    FD4             65
HETNAM     FD4 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANIN
HETNAM   2 FD4 YL)-4-ACETYL-PIPERAZINE
FORMUL      FD4    C26 H29 N5 O4 S1

RESIDUE   FDA     88
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     3 C2   C10  HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     3 C4X  C5X  HN5
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 PA   P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FDA             88
HETNAM     FDA DIHYDROFLAVINE-ADENINE DINUCLEOTIDE
FORMUL      FDA    C27 H35 N9 O15 P2

RESIDUE   FDC     50
CONECT      O1     3 FE1  C1   HO1
CONECT      O2     3 FE1  C5   HO2
CONECT      O3     4 FE1  FE2  C9   HO3
CONECT      O4     4 FE1  C3   FE2  HO4
CONECT      O5     3 FE1  C6   HO5
CONECT      O6     1 C5
CONECT      O7     1 C1
CONECT      O8     1 C6
CONECT      C1     4 O1   O7   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O4   C2   C4   C6
CONECT      C4     4 C3   C7   H41  H42
CONECT      C5     4 O2   O6   C8   H5
CONECT      C6     4 O5   O8   C3   H6
CONECT      C7     4 C4   O10  O12  H7
CONECT      C8     4 C5   C9   H81  H82
CONECT      C9     4 O3   C8   C10  C11
CONECT      O9     3 FE2  C12  HO9
CONECT      O10    3 FE2  C7  H10O
CONECT      O11    3 FE2  C11 H11O
CONECT      O12    1 C7
CONECT      C10    4 C9   C12 H101 H102
CONECT      C11    4 C9   O11  O13  H11
CONECT      C12    4 O9   C10  O14  H12
CONECT      O13    1 C11
CONECT      O14    1 C12
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
CONECT     H10O    1 O10
CONECT     H11O    1 O11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    FDC             50
HETSYN     FDC DINUCLEAR FERRIC CITRATE
HETNAM     FDC IRON(III) DICITRATE
FORMUL      FDC    C12 H22 Fe2 O14

RESIDUE   FDD     73
CONECT      O2D    1 CGD
CONECT      CGD    3 O2D  O1D  CBD
CONECT      O1D    2 CGD  H1D
CONECT      CBD    4 CGD  CAD HBD1 HBD2
CONECT      CAD    4 CBD  C3D HAD1 HAD2
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C4D    3 C3D  CHA  ND
CONECT      CHA    3 C4D  C1A  HHA
CONECT      ND     3 C4D  C1D  FE
CONECT      C1D    3 C2D  ND   CHD
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 CHD  C3C  NC
CONECT      C3C    3 C4C  CMF  C2C
CONECT      CMF    4 C3C HMF1 HMF2 HMF3
CONECT      C2C    3 C3C  CMC  C1C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      FE     4 ND   NA   NC   NB
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      NC     3 C4C  FE   C1C
CONECT      C1C    3 C2C  NC   CHC
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 CHC  C3B  NB
CONECT      C3B    3 C4B  CME  C2B
CONECT      CME    4 C3B HME1 HME2 HME3
CONECT      C2B    3 C3B  CMB  C1B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      NB     3 FE   C4B  C1B
CONECT      C1B    3 C2B  NB   CHB
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C3A    3 C4A  CMA  C2A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C2A    3 C1A  C3A  CAA
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H1A
CONECT      O2A    1 CGA
CONECT      H1D    1 O1D
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HHA    1 CHA
CONECT      HHD    1 CHD
CONECT     HMF1    1 CMF
CONECT     HMF2    1 CMF
CONECT     HMF3    1 CMF
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HHC    1 CHC
CONECT     HME1    1 CME
CONECT     HME2    1 CME
CONECT     HME3    1 CME
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HHB    1 CHB
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H1A    1 O1A
END   
HET    FDD             73
HETNAM     FDD FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX
FORMUL      FDD    C32 H32 Fe1 N4 O4 5+

RESIDUE   FDE     67
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H1A
CONECT      O2A    1 CGA
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C1A  C4A  FE
CONECT      CHB    3 C4A  C1B  HHB
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  CME  C4B
CONECT      CME    4 C3B HME1 HME2 HME3
CONECT      C4B    3 C3B  NB   CHC
CONECT      NB     3 C1B  C4B  FE
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  CMF  C4C
CONECT      CMF    4 C3C HMF1 HMF2 HMF3
CONECT      C4C    3 C3C  NC   CHD
CONECT      NC     3 C1C  C4C  FE
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1D    3 CHD  C2D  ND
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C2D  CAD  C4D
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      C4D    3 CHA  C3D  ND
CONECT      ND     3 C1D  C4D  FE
CONECT      FE     4 NA   NB   NC   ND
CONECT      HHA    1 CHA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H1A    1 O1A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      HHB    1 CHB
CONECT      H2B    1 C2B
CONECT     HME1    1 CME
CONECT     HME2    1 CME
CONECT     HME3    1 CME
CONECT      HHC    1 CHC
CONECT      H2C    1 C2C
CONECT     HMF1    1 CMF
CONECT     HMF2    1 CMF
CONECT     HMF3    1 CMF
CONECT      HHD    1 CHD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H1D    1 O1D
END   
HET    FDE             67
HETNAM     FDE FE(III) DEUTEROPORPHYRIN IX
FORMUL      FDE    C30 H28 Fe1 N4 O4

RESIDUE   FDI     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N32
CONECT      C3     3 C2   C4   N13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C5   O11  O12
CONECT      O11    2 C10  H11
CONECT      O12    1 C10
CONECT      N13    3 C3   C14  H13
CONECT      C14    3 N13  C15  O16
CONECT      C15    4 C14  C17  C24  H15
CONECT      O16    1 C14
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C24    4 C15  C26 H241 H242
CONECT      C26    4 C24 H261 H262 H263
CONECT      N32    3 C2   C33  H32
CONECT      C33    3 N32  C34  O38
CONECT      C34    4 C33 H341 H342 H343
CONECT      O38    1 C33
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
xxCONECT      H11    1 O11
CONECT      H13    1 N13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H32    1 N32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    FDI             41
HETNAM     FDI 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC A
HETNAM   2 FDI CID
FORMUL      FDI    C15 H20 N2 O4

RESIDUE   FDM     35
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5  HC61
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4  HN31
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C7
CONECT      C7     4 C5  HC71 HC72 HC73
CONECT      O4'    2 C1'  C4'
CONECT      F      1 C3'
CONECT      C1'    4 N1   O4'  C2' H1'1
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 F    C2'  C4' H3'1
CONECT      C4'    4 O4'  C3'  C5' H4'1
CONECT      O5'    2 C5'  P1
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      P1     4 O5'  OP2  OP1  OP3
CONECT      OP2    2 P1  HP31
CONECT      OP1    1 P1
CONECT      OP3    2 P1  HP21
CONECT     HC61    1 C6
CONECT     HN31    1 N3
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HP31    1 OP2
xxCONECT     HP21    1 OP3
END   
HET    FDM             35
HETSYN     FDM PHOSPHORIC ACID MONO-[3-FLUORO-5-(5-METHYL-2,4-DIOXO-3,
HETSYN   2 FDM 4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYRO-FURAN-2-YLMETHYL
HETSYN   3 FDM ] ESTER
HETNAM     FDM 3'-FLUORO-3'-DEOXYTHYMIDINE MONOPHOSPHATE
FORMUL      FDM    C10 H14 F1 N2 O7 P1

RESIDUE   FDN     35
CONECT      F13    1 C13
CONECT      C13    3 F13  C12  C8
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  F11  C10
CONECT      F11    1 C11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   C5
CONECT      C5     4 C8   C7   O4   C6
CONECT      C7     4 C5   H71  H72  H73
CONECT      O4     2 C5   C3
CONECT      C3     3 O4   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C6   N1
CONECT      C6     3 C5   N2   O6
CONECT      O6     1 C6
CONECT      N1     3 N2   C21  HN1
CONECT      C21    3 N1   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN1    1 N1
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    FDN             35
HETSYN     FDN 5-(2,4-DIFLUORO-PHENYL)-5-METHYL-3-PHENYLAMINO-OXAZOLID
HETSYN   2 FDN INE-2,4-DIONE
HETNAM     FDN (5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-OXAZ
HETNAM   2 FDN OLIDINE-2,4-DIONE
FORMUL      FDN    C16 H12 F2 N2 O3

RESIDUE   FDP     34
CONECT      P1     4 O1P  O2P  O3P  O2
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 P1   C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    FDP             34
HETNAM     FDP FRUCTOSE-2,6-DIPHOSPHATE
FORMUL      FDP    C6 H14 O12 P2

RESIDUE   FDQ     32
CONECT      P1     4 O1P  O2P  O3P  C21
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      C21    4 P1   C2  H211 H212
CONECT      C2     4 C21  C3   O5   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    FDQ             32
HETNAM     FDQ D-GLUCO-2,5-ANHYDRO-1-DEOXY-1-PHOSPHONOHEXITOL-6-PHOSPH
HETNAM   2 FDQ ATE
FORMUL      FDQ    C6 H14 O10 P2

RESIDUE   FDS     39
CONECT      C1     3 O1   C2   C13
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O2   C11
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O3   C7
CONECT      O3     2 C6   HO3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11  C14  H10
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  O4   O5
CONECT      O4     1 C20
CONECT      O5     2 C20  HO5
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO5    1 O5
END   
HET    FDS             39
HETNAM     FDS FLUORESCIN
FORMUL      FDS    C20 H14 O5

RESIDUE   FDT     28
CONECT      C1     3 C2   N8   H1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   O7   H3
CONECT      C5     4 C2   S6   C10  H5
CONECT      S6     2 C5   C11
CONECT      O7     1 C3
CONECT      N8     3 C1   C9   HN8
CONECT      C9     3 N8   C11  C12
CONECT      C10    3 C5   C14  N16
CONECT      C11    3 S6   C9   H11
CONECT      C12    3 C9   O13  O15
CONECT      O13    2 C12  H13
CONECT      C14    3 C10  N18  H14
CONECT      O15    1 C12
CONECT      N16    2 C10  N17
CONECT      N17    2 N16  N18
CONECT      N18    3 C14  N17  C19
CONECT      C19    4 N18 H191 H192 H193
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H11    1 C11
xxCONECT      H13    1 O13
CONECT      H14    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    FDT             28
HETSYN     FDT 7-(1-METHYL-1,2,3-TRIAZOL-4-YL)-6-FORMYL-2,7-DIHYDRO-[1
HETSYN   2 FDT ,4]THIAZEPINE-3-CARBOXYLIC ACID, BRL42715, C6-(N1-METHY
HETSYN   3 FDT L-1,2,3-TRIAZOLYLMETHYLENE)PENEM
HETNAM     FDT (7R)-6-FORMYL-7-(1-METHYL-1H-1,2,3-TRIAZOL-4-YL)-4,7-DI
HETNAM   2 FDT HYDRO-1,4-THIAZEPINE-3-CARBOXYLIC ACID
FORMUL      FDT    C10 H10 N4 O3 S1

RESIDUE    FE      1
END   
HET    FE               1
HETNAM     FE  FE (III) ION
FORMUL      FE     Fe1 3+

RESIDUE   FE2      1
END   
HET    FE2              1
HETNAM     FE2 FE (II) ION
FORMUL      FE2    Fe1 2+

RESIDUE   FEA      6
CONECT      FE1    1 O
CONECT      FE2    2 O    NA
CONECT      O      2 FE1  FE2
CONECT      NA     2 FE2  NB
CONECT      NB     2 NA   NC
CONECT      NC     1 NB
END   
HET    FEA              6
HETNAM     FEA MONOAZIDO-MU-OXO-DIIRON
FORMUL      FEA    Fe2 N3 O1

RESIDUE   FEC     85
CONECT      O1A    2 CGA  H1A
CONECT      CGA    3 O1A  O2A  CBA
CONECT      O2A    1 CGA
CONECT      CBA    4 CGA  CAA HBA1 HBA2
CONECT      CAA    4 CBA  C3A HAA1 HAA2
CONECT      C3A    3 CAA  C2A  C4A
CONECT      C2A    3 C3A  C1A  CMA
CONECT      C1A    3 C2A  CHA  NA
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 CHA  ND   C3D
CONECT      ND     3 C4D  C1D  FE
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 CHD  C3C  NC
CONECT      C3C    3 C4C  C2C  CMC
CONECT      C2C    3 C3C  C1C  CAC
CONECT      C1C    3 C2C  CHC  NC
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 CHC  C3B  NB
CONECT      C3B    3 C4B  C2B  CAB
CONECT      C2B    3 C3B  C1B  CMB
CONECT      C1B    3 C2B  NB   CHB
CONECT      NB     3 C4B  C1B  FE
CONECT      FE     4 ND   NB   NA   NC
CONECT      NA     3 C1A  FE   C4A
CONECT      C4A    3 C3A  NA   CHB
CONECT      CHB    3 C1B  C4A  HHB
CONECT      NC     3 C4C  C1C  FE
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CGB HBB1 HBB2
CONECT      CGB    3 CBB  O1B  O2B
CONECT      O1B    1 CGB
CONECT      O2B    2 CGB  H2B
CONECT      CAC    4 C2C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CGC HBC1 HBC2
CONECT      CGC    3 CBC  O1C  O2C
CONECT      O1C    1 CGC
CONECT      O2C    2 CGC  H2C
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      H1A    1 O1A
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HHA    1 CHA
CONECT      HHD    1 CHD
CONECT      HHC    1 CHC
CONECT      HHB    1 CHB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
xxCONECT      H2B    1 O2B
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
xxCONECT      H2C    1 O2C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
END   
HET    FEC             85
HETSYN     FEC FE-COPROPORPHYRIN III
HETNAM     FEC 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACI
HETNAM   2 FEC D FERROUS COMPLEX
FORMUL      FEC    C36 H36 Fe1 N4 O8 2+

RESIDUE   FEL     10
CONECT      FE     3 O1   O2   O3
CONECT      O1     3 FE  HO11 HO12
CONECT      O2     3 FE  HO21 HO22
CONECT      O3     3 FE  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    FEL             10
HETNAM     FEL HYDRATED FE
FORMUL      FEL    Fe1 H6 O3 3+

RESIDUE   FEM     37
CONECT      C1     4 FE   C2   C5   C11
CONECT      C2     4 FE   C1   C3   H2
CONECT      C3     4 FE   C2   C4   H3
CONECT      C4     4 FE   C3   C5   H4
CONECT      C5     4 FE   C1   C4   H5
CONECT      C6     4 FE   C7   C10  H6
CONECT      C7     4 FE   C6   C8   H7
CONECT      C8     4 FE   C7   C9   H8
CONECT      C9     4 FE   C8   C10  H9
CONECT      C10    4 FE   C6   C9   H10
CONECT      C11    4 C1   C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  C17
CONECT      C14    3 N13  C15  O18
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 N13  C16  O19
CONECT      O18    1 C14
CONECT      O19    1 C17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    FEM             37
HETNAM     FEM N-(2-FERROCENYLETHYL)MALEIMIDE
FORMUL      FEM    C16 H17 Fe1 N1 O2

RESIDUE   FEN     62
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O    N
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C1'    3 C2'  C6'  N
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O      1 C15
CONECT      N      3 C15  C1'  HN
CONECT      O4'    2 C4' HO4'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN     1 N
CONECT     HO4'    1 O4'
END   
HET    FEN             62
HETNAM     FEN N-(4-HYDROXYPHENYL)ALL-TRANS RETINAMIDE
FORMUL      FEN    C26 H33 N1 O2

RESIDUE   FEO      3
CONECT      FE1    1 O
CONECT      FE2    1 O
CONECT      O      2 FE1  FE2
END   
HET    FEO              3
HETNAM     FEO MU-OXO-DIIRON
FORMUL      FEO    Fe2 O1

RESIDUE   FEP     50
CONECT      C1     4 C2   C6  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C13 HC41 HC42
CONECT      C5     4 C9   F1   F2   P1
CONECT      C6     3 C1   C7   C11
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C16  F3   F4   P2
CONECT      C13    3 C4   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      F1     1 C5
CONECT      F2     1 C5
CONECT      P1     4 C5   OP1  OP2  OP3
CONECT      OP1    1 P1
CONECT      OP2    2 P1   HO2
CONECT      OP3    2 P1   HO3
CONECT      F3     1 C12
CONECT      F4     1 C12
CONECT      P2     4 C12  OP4  OP5  OP6
CONECT      OP4    1 P2
CONECT      OP5    2 P2   HO5
CONECT      OP6    2 P2   HO6
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
xxCONECT      HO5    1 OP5
xxCONECT      HO6    1 OP6
END   
HET    FEP             50
HETNAM     FEP [(4-{4-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-BUTYL}-PH
HETNAM   2 FEP ENYL)-DIFLUORO-METHYL]-PHOSPHONIC ACID
FORMUL      FEP    C18 H20 F4 O6 P2

RESIDUE   FER     24
CONECT      C4     3 C5   C3   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   O3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C7
CONECT      C10    4 O3  H101 H102 H103
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O1   O2
CONECT      O1     1 C9
CONECT      O2     2 C9   HO2
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    FER             24
HETSYN     FER FERULIC ACID
HETNAM     FER 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID
FORMUL      FER    C10 H10 O4

RESIDUE   FES      4
CONECT      FE1    2 S1   S2
CONECT      FE2    2 S1   S2
CONECT      S1     2 FE1  FE2
CONECT      S2     2 FE1  FE2
END   
HET    FES              4
HETNAM     FES FE2/S2 (INORGANIC) CLUSTER
FORMUL      FES    Fe2 S2

RESIDUE   FEX     75
CONECT      C26    4 O2  H261 H262 H263
CONECT      O2     2 C26  C25
CONECT      C25    3 O2   O3   C24
CONECT      O3     1 C25
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C21 H231 H232
CONECT      C21    3 C23  C20  C22
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C22  N2
CONECT      C22    3 C21  C17  H22
CONECT      N2     3 C17  C15  C16
CONECT      C15    4 N2   C12 H151 H152
CONECT      C12    3 C15  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C14  C10  C6
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C6     3 C9   C7   C5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C1   H8
CONECT      C1     3 C8   C4   N1
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1   H21 H22A  H23
CONECT      C3     4 N1  H31A H32A  H33
CONECT      C16    3 N2   O1   C27
CONECT      O1     1 C16
CONECT      C27    4 C16  C28  C32  HC1
CONECT      C28    4 C27  C29  H28  HC6
CONECT      C29    4 C28  C30  H29  HC5
CONECT      C30    4 C29  C31  H30  HC4
CONECT      C31    4 C30  C32  H31  HC3
CONECT      C32    4 C27  C31  H32  HC2
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H23    1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HC1    1 C27
CONECT      HC2    1 C32
CONECT      HC3    1 C31
CONECT      HC4    1 C30
CONECT      HC5    1 C29
CONECT      HC6    1 C28
END   
HET    FEX             75
HETSYN     FEX FEXARAMINE
HETNAM     FEX METHYL 3-{3-[(CYCLOHEXYLCARBONYL){[4'-(DIMETHYLAMINO)BI
HETNAM   2 FEX PHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE
FORMUL      FEX    C32 H38 N2 O3

RESIDUE   FF3     17
CONECT      N4     3 C1  HN41 HN42
CONECT      C1     3 N4   S1   N1
CONECT      S1     2 C1   C2
CONECT      N1     2 C1   N2
CONECT      N2     2 N1   C2
CONECT      C2     3 S1   N2   C3
CONECT      C3     4 C2   F1   F2   S2
CONECT      F1     1 C3
CONECT      F2     1 C3
CONECT      S2     4 C3   O1   O2   N3
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      N3     3 S2  HN31 HN32
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    FF3             17
HETNAM     FF3 1-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1,1-DIFLUOROMETHANESU
HETNAM   2 FF3 LFONAMIDE
FORMUL      FF3    C3 H4 F2 N4 O2 S2

RESIDUE   FFA     49
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C1   C5   C7   C19
CONECT      C7     4 C6   C8   C11  H7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C5   C9  H101 H102
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C12  C14  C17  C18
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C6  H191 H192 H193
CONECT      O3     1 C3
CONECT      O17    2 C17 HO17
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HO17    1 O17
END   
HET    FFA             49
HETSYN     FFA EPI-TESTOSTERONE
HETNAM     FFA (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN
HETNAM   2 FFA -3-ONE
FORMUL      FFA    C19 H28 O2

RESIDUE   FFB     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  F21
CONECT      C17    3 C16  C18  F22
CONECT      C18    3 C17  C19  F23
CONECT      C19    3 C18  C20  F24
CONECT      C20    3 C15  C19  F25
CONECT      F21    1 C16
CONECT      F22    1 C17
CONECT      F23    1 C18
CONECT      F24    1 C19
CONECT      F25    1 C20
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
END   
HET    FFB             34
HETNAM     FFB N-(2,3,4,5,6-PENTAFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      FFB    C14 H9 F5 N2 O3 S1

RESIDUE   FFC     43
CONECT      C1A    4 C2A  O5A H1A1 H1A2
CONECT      C2A    4 C1A  C3A  F2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      F2A    1 C2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO4B    1 O4B
CONECT     HO6B    1 O6B
END   
HET    FFC             43
HETNAM     FFC 2-DEOXY-2-FLUORO-B-D-CELLOBIOSIDE
FORMUL      FFC    C12 H21 F1 O9

RESIDUE   FFF     52
CONECT      PA     4 O1A  O2A  O5A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5A    2 PA   C1
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HOB3
CONECT      C1     4 O5A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C14
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C13
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    4 C11 H121 H122 H123
CONECT      C15    4 C11 H151 H152 H153
CONECT      C13    4 C7  H131 H132 H133
CONECT      C14    4 C3   F1   F2   F3
CONECT      F1     1 C14
CONECT      F2     1 C14
CONECT      F3     1 C14
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    FFF             52
HETNAM     FFF TRIFLUOROFURNESYL DIPHOSPHATE
FORMUL      FFF    C15 H25 F3 O7 P2

RESIDUE   FFO     55
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   C5A
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      C5A    3 N5   O5B  H5A
CONECT      O5B    1 C5A
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT      H5A    1 C5A
END   
HET    FFO             55
HETNAM     FFO 5-FORMYL-6-HYDROFOLIC ACID
FORMUL      FFO    C20 H21 N7 O7

RESIDUE   FG1     53
CONECT      O30    2 C27  H30
CONECT      C27    3 O30  O28  C26
CONECT      O28    1 C27
CONECT      C26    3 C27  O29  N25
CONECT      O29    1 C26
CONECT      N25    3 C26  C22  H25
CONECT      C22    3 N25  C23  C21
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C24  C20  C18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C22  C20  H21
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  N16 H171 H172
CONECT      N16    3 C17  C12  H16
CONECT      C12    3 N16  O13  C11
CONECT      O13    1 C12
CONECT      C11    4 C12  N10  C14  H11
CONECT      N10    3 C11  C8   H10
CONECT      C8     3 N10  O9   C7
CONECT      O9     1 C8
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   N5   H61  H62
CONECT      N5     3 C6   C3   HN5
CONECT      C3     3 N5   O4   C2
CONECT      O4     1 C3
CONECT      C2     4 C3   BR1 H21A  H22
CONECT      BR1    1 C2
CONECT      C14    4 C11  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      H30    1 O30
CONECT      H25    1 N25
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 N16
CONECT      H11    1 C11
CONECT      H10    1 N10
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN5    1 N5
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
END   
HET    FG1             53
HETNAM     FG1 N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-H
HETNAM   2 FG1 YDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID
FORMUL      FG1    C18 H23 Br1 N4 O7

RESIDUE   FGL     13
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OG1    2 CB   HG1
CONECT      OG2    1 CB
CONECT      CB     3 CA   OG1  OG2
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HG1    1 OG1
END   
HET    FGL             13
HETNAM     FGL 2-AMINOPROPANEDIOIC ACID
FORMUL      FGL    C3 H5 N1 O4

RESIDUE   FGP     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG1  OG2  HB
CONECT      OG1    2 CB   HOG
CONECT      OG2    2 CB   P
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      P      4 OG2  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      O2     2 C    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HOG    1 OG1
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      HO2    1 O2
END   
HET    FGP             20
HETNAM     FGP 2-AMINO-3-HYDROXY-3-PHOSPHONOOXY-PROPIONIC ACID
FORMUL      FGP    C3 H8 N1 O7 P1

RESIDUE   FGR     35
CONECT      C1     4 O6   C2   C5   H1
CONECT      O6     2 C1   HO6
CONECT      C2     4 C1   O8   C3   H2
CONECT      O8     2 C2   HO8
CONECT      C3     4 C2   O4   N19  H3
CONECT      O4     2 C3   C5
CONECT      C5     4 C1   O4   C10  H5
CONECT      C10    4 C5   O12 H101 H102
CONECT      O12    2 C10  P15
CONECT      N19    3 C3   C21 HN19
CONECT      C21    3 N19  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  N24 H231 H232
CONECT      N24    3 C23  C19 HN24
CONECT      P15    4 O12  O16  O17  O18
CONECT      O16    2 P15 HO16
CONECT      O17    1 P15
CONECT      O18    2 P15 HO18
CONECT      C19    3 N24  O20  H19
CONECT      O20    1 C19
CONECT      H1     1 C1
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN19    1 N19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HN24    1 N24
xxCONECT     HO16    1 O16
xxCONECT     HO18    1 O18
CONECT      H19    1 C19
END   
HET    FGR             35
HETNAM     FGR N-(N-FORMYLGLYCYL)-5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAM
HETNAM   2 FGR INE
FORMUL      FGR    C8 H15 N2 O9 P1

RESIDUE   FHB     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   F3   C4
CONECT      F3     1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    FHB             16
HETNAM     FHB 3-FLUORO-4-HYDROXYBENZOIC ACID
FORMUL      FHB    C7 H5 F1 O3

RESIDUE   FHC     19
CONECT      C1     3 C7   C6   C2
CONECT      C7     3 C1   C8   HC7
CONECT      C8     3 C7   C9   F1
CONECT      C9     3 C8   O3   O2
CONECT      O3     1 C9
CONECT      O2     1 C9
CONECT      F1     1 C8
CONECT      C6     3 C1   C5   HC6
CONECT      C5     3 C6   C4   HC5
CONECT      C4     3 C5   O1   C3
CONECT      O1     2 C4   HO1
CONECT      C3     3 C4   C2   HC3
CONECT      C2     3 C1   C3   HC2
CONECT      HC7    1 C7
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HO1    1 O1
CONECT      HC3    1 C3
CONECT      HC2    1 C2
END   
HET    FHC             19
HETSYN     FHC (E)-2-FLUORO-P-HYDROXYCINNAMATE
HETNAM     FHC 2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE
FORMUL      FHC    C9 H6 F1 O3 1-

RESIDUE   FHI     26
CONECT      FAT    1 CAN
CONECT      CAN    3 FAT  CAM  CAO
CONECT      CAM    3 CAN  CAF  HAM
CONECT      CAF    3 CAM  FAE  CAG
CONECT      FAE    1 CAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAO  HAH
CONECT      CAO    3 CAN  CAH  CAP
CONECT      CAP    3 CAO  CAI  CAQ
CONECT      CAI    3 CAP  CAJ  HAI
CONECT      CAJ    3 CAI  CAC  CAK
CONECT      CAC    3 CAJ  OAD  OAB
CONECT      OAD    2 CAC  HAD
CONECT      OAB    1 CAC
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  IAS  CAK
CONECT      IAS    1 CAR
CONECT      CAK    3 CAJ  CAR  OAL
CONECT      OAL    2 CAK  HAL
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
xxCONECT      HAD    1 OAD
CONECT      HAQ    1 CAQ
CONECT      HAL    1 OAL
END   
HET    FHI             26
HETSYN     FHI IODODIFLUNISAL
HETNAM     FHI 2',4'-DIFLUORO-4-HYDROXY-5-IODO-1,1'-BIPHENYL-3-CARBOXY
HETNAM   2 FHI LIC ACID
FORMUL      FHI    C13 H7 F2 I1 O3

RESIDUE   FHL     38
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   H2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C5   NZ
CONECT      C5     4 C4   O3  H5C1 H5C2
CONECT      O3     2 C5   H3
CONECT      NZ     2 C4   CE
CONECT      CE     4 NZ   CD  HEC1 HEC2
CONECT      CD     4 CE   CG  HDC1 HDC2
CONECT      CG     4 CD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 O2
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H3     1 O3
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    FHL             38
HETSYN     FHL 2-AMINO-6-(3-CARBOXY-1-HYDROXYMETHYL-PROPYLIDENEAMINO)-
HETSYN   2 FHL HEXANOIC ACID
HETNAM     FHL (E)-N~6~-[3-CARBOXY-1-(HYDROXYMETHYL)PROPYLIDENE]-L-LYS
HETNAM   2 FHL INE
FORMUL      FHL    C11 H20 N2 O5

RESIDUE   FHM     42
CONECT      C17    3 C18  C16  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  F19  C20
CONECT      F19    1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  O14
CONECT      O14    2 C16  C13
CONECT      C13    4 O14  C11 H131 H132
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    3 C11  O10  N9
CONECT      O10    1 C10
CONECT      N9     3 C10  C6   HN9
CONECT      C6     3 N9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N8   C4
CONECT      N8     3 C3   O2   O1
CONECT      O2     1 N8
CONECT      O1     1 N8
CONECT      C4     3 C5   C3   C7
CONECT      C7     4 C4   F2   F3   F1
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      F1     1 C7
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    FHM             42
HETNAM     FHM S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(
HETNAM   2 FHM TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
FORMUL      FHM    C17 H14 F4 N2 O5

RESIDUE   FHP     47
CONECT      C1     4 C2   O1   PA   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C15
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C14
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C7  H141 H142 H143
CONECT      C15    4 C3  H151 H152 H153
CONECT      O1     2 C1   HO1
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA  HOA3
CONECT      PA     4 C1   O1A  O2A  O3A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HO1    1 O1
xxCONECT     HOA2    1 O2A
xxCONECT     HOA3    1 O3A
END   
HET    FHP             47
HETSYN     FHP FARNESYL HYDROXYPHOSPHONATE
HETNAM     FHP 1-HYDROXY-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENE PHOSPHON
HETNAM   2 FHP IC ACID
FORMUL      FHP    C15 H27 O4 P1

RESIDUE   FHU     37
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     4 C4   C6   C1'  F5
CONECT      C6     4 N1   C5   O6   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 C5   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      F5     1 C5
CONECT      O6     2 C6   HO6
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HO6    1 O6
END   
HET    FHU             37
HETNAM     FHU (5S,6R)-5-FLUORO-6-HYDROXY-PSEUDOURIDINE-5'-MONOPHOSPHA
HETNAM   2 FHU TE
FORMUL      FHU    C9 H14 F1 N2 O10 P1

RESIDUE   FID     30
CONECT      C2I    3 N4   N1I  O3I
CONECT      N4     3 C2I  C5   H4
CONECT      C5     3 N4   C7I  O6I
CONECT      C7I    4 C5   C12  C8I  N1I
CONECT      C12    3 C7I  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  F17  C15
CONECT      F17    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  O10
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C19  C8I  H9
CONECT      C19    3 C9   N21  O20
CONECT      N21    3 C19 H211 H212
CONECT      O20    1 C19
CONECT      C8I    4 C7I  C9  H8I1 H8I2
CONECT      N1I    3 C2I  C7I  H1I
CONECT      O6I    1 C5
CONECT      O3I    1 C2I
CONECT      H4     1 N4
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H8I1    1 C8I
CONECT     H8I2    1 C8I
CONECT      H1I    1 N1I
END   
HET    FID             30
HETSYN     FID FIDARESTAT
HETNAM     FID (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA
HETNAM   2 FID ZOLIDINE]-2',5'-DIONE
FORMUL      FID    C12 H10 F1 N3 O4

RESIDUE   FIH     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   S11  C14
CONECT      C8     3 C7   C9   N17
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   S11
CONECT      S11    2 C7   C10
CONECT      F12    1 C2
CONECT      C14    3 C7   O15  O16
CONECT      O15    2 C14  H15
CONECT      O16    1 C14
CONECT      N17    3 C8   S18  H17
CONECT      S18    4 N17  C20  O26  O27
CONECT      C19    3 C20  C24  H19
CONECT      C20    3 S18  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C23 H251 H252 H253
CONECT      O26    1 S18
CONECT      O27    1 S18
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
xxCONECT      H15    1 O15
CONECT      H17    1 N17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    FIH             40
HETSYN     FIH 5-(4-FLUOROPHENYL)-3-(TOSYLAMINO)THIOPHENE-2-CARBOXYLIC
HETSYN   2 FIH  ACI
HETNAM     FIH 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}T
HETNAM   2 FIH HIOPHENE-2-CARBOXYLIC ACID
FORMUL      FIH    C18 H14 F1 N1 O4 S2

RESIDUE   FII     54
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C6   C10
CONECT      C6     4 C2   H61  H62  H63
CONECT      C10    3 C2   C11 H101
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C15 H121 H122
CONECT      C15    3 C12  C18  C22
CONECT      C18    4 C15 H181 H182 H183
CONECT      C22    3 C15  C23 H221
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C27 H241 H242
CONECT      C27    3 C24  C30  C34
CONECT      C30    4 C27 H301 H302 H303
CONECT      C34    3 C27  C35 H341
CONECT      C35    4 C34  O36 H351 H352
CONECT      O36    2 C35  N42
CONECT      N42    3 O36  C43  HN1
CONECT      C43    3 N42  O44  C45
CONECT      O44    1 C43
CONECT      C45    4 C43  P46 H451 H452
CONECT      P46    4 C45  O49  O50  O51
CONECT      O49    1 P46
CONECT      O50    2 P46 H501
CONECT      O51    2 P46 H511
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      HN1    1 N42
CONECT     H451    1 C45
CONECT     H452    1 C45
xxCONECT     H501    1 O50
xxCONECT     H511    1 O51
END   
HET    FII             54
HETSYN     FII FPP ANALOG
HETNAM     FII [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-M
HETNAM   2 FII ETHYL]-PHOSPHONIC ACID
FORMUL      FII    C17 H30 N1 O5 P1

RESIDUE   FIL     41
CONECT      O19    1 C18
CONECT      C18    3 O19  N20  O21
CONECT      N20    3 C18 H201 H202
CONECT      O21    2 C18  N2
CONECT      N2     2 O21  C1
CONECT      C1     3 N2   C17  C3
CONECT      C17    4 C1  H171 H172 H173
CONECT      C3     3 C1   C4   C16
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O7   C9
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   H81  H82  H83
CONECT      C9     3 C6   C16  O10
CONECT      C16    3 C3   C9   H16
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12  C15  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C11  C14 H151 H152
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H16    1 C16
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    FIL             41
HETSYN     FIL FILAMINAST
HETNAM     FIL (1E)-1-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]ETHANONE O-(
HETNAM   2 FIL AMINOCARBONYL)OXIME
FORMUL      FIL    C15 H20 N2 O4

RESIDUE   FIN     48
CONECT      C14    3 C15  C2   C4
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C1   O1
CONECT      C1     3 C17  C2   H1
CONECT      C2     3 C14  C1   H2
CONECT      O1     2 C17  C3
CONECT      C3     4 O1   H31  H32  H33
CONECT      C4     3 C14  C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      S1     4 C7   O2   O3   N1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 S1   C10  HN1
CONECT      C10    4 N1   C11  P1   H10
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      P1     4 C10  O4   O5   O6
CONECT      O4     2 P1   HO4
CONECT      O5     1 P1
CONECT      O6     2 P1   HO6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
xxCONECT      HO4    1 O4
xxCONECT      HO6    1 O6
END   
HET    FIN             48
HETNAM     FIN (1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}
HETNAM   2 FIN -2-METHYLPROPYLPHOSPHONIC ACID
FORMUL      FIN    C17 H22 N1 O6 P1 S1

RESIDUE   FIP     31
CONECT      C3     3 C9   C2   C3P
CONECT      C9     3 C3   C8   C4
CONECT      C8     3 C9   N1   C7
CONECT      C4     3 C9   C5   H4
CONECT      C2     3 C3   N1   H2
CONECT      N1     3 C8   C2   HN1
CONECT      C7     3 C8   C6   H7
CONECT      C5     3 C4   C6   F
CONECT      C6     3 C7   C5   H6
CONECT      F      1 C5
CONECT      C3P    4 C3   C2P H3P1 H3P2
CONECT      C2P    4 C3P  C1P H2P1 H2P2
CONECT      C1P    4 C2P  OP4 H1P1 H1P2
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    1 P
CONECT      OP2    2 P    HO2
CONECT      OP3    2 P    HO3
CONECT      OP4    2 C1P  P
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
END   
HET    FIP             31
HETNAM     FIP 5-FLUOROINDOLE PROPANOL PHOSPHATE
FORMUL      FIP    C11 H13 F1 N1 O4 P1

RESIDUE   FIR     30
CONECT      O3I    1 C2I
CONECT      O6I    1 C5
CONECT      N1I    3 C2I  C7I  H1I
CONECT      C2I    3 O3I  N1I  N4
CONECT      N4     3 C2I  C5   HN4
CONECT      O10    2 C11  C9
CONECT      C16    3 C11  C15  H16
CONECT      C11    3 O10  C16  C12
CONECT      C12    3 C11  C13  C7I
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  F17
CONECT      C15    3 C16  C14  H15
CONECT      C9     4 O10  C19  C8I  H9
CONECT      C5     3 O6I  N4   C7I
CONECT      F17    1 C14
CONECT      O20    1 C19
CONECT      N21    3 C19 H211 H212
CONECT      C19    3 C9   O20  N21
CONECT      C7I    4 N1I  C12  C5   C8I
CONECT      C8I    4 C9   C7I H8I1 H8I2
CONECT      H1I    1 N1I
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H8I1    1 C8I
CONECT     H8I2    1 C8I
END   
HET    FIR             30
HETSYN     FIR FIDARESTAT(STEREOISOMER)
HETNAM     FIR (2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA
HETNAM   2 FIR ZOLIDINE]-2',5'-DIONE
FORMUL      FIR    C12 H10 F1 N3 O4

RESIDUE   FIS     30
CONECT      O3I    1 C2I
CONECT      O6I    1 C5
CONECT      N1I    3 C2I  C7I  H1I
CONECT      C2I    3 O3I  N1I  N4
CONECT      N4     3 C2I  C5   HN4
CONECT      F17    1 C14
CONECT      C16    3 C11  C15  H16
CONECT      C11    3 C16  C12  O10
CONECT      C12    3 C11  C13  C7I
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 F17  C13  C15
CONECT      C15    3 C16  C14  H15
CONECT      O10    2 C11  C9
CONECT      C5     3 O6I  N4   C7I
CONECT      N21    3 C19 H211 H212
CONECT      O20    1 C19
CONECT      C19    3 N21  O20  C9
CONECT      C7I    4 N1I  C12  C5   C8I
CONECT      C8I    4 C7I  C9  H8I1 H8I2
CONECT      C9     4 O10  C19  C8I  H9
CONECT      H1I    1 N1I
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H8I1    1 C8I
CONECT     H8I2    1 C8I
CONECT      H9     1 C9
END   
HET    FIS             30
HETSYN     FIS FIDARESTAT(STEREOISOMER)
HETNAM     FIS (2S,4R)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA
HETNAM   2 FIS ZOLIDINE]-2',5'-DIONE
FORMUL      FIS    C12 H10 F1 N3 O4

RESIDUE   FK5    126
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      C8     3 C9   N7   O3
CONECT      C9     3 C8   C10  O4
CONECT      C10    4 C9   C11  O5   O6
CONECT      C11    4 C10  C12  C35  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  O7   H13
CONECT      C14    4 C13  C15  O5   H14
CONECT      C15    4 C14  C16  O8   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C36  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  C37
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22  C38  H21
CONECT      C22    3 C21  C23  O9
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  O10  H24
CONECT      C25    4 C24  C26  C41  H25
CONECT      C26    4 C25  C27  O1   H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    4 C28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  O11  H31
CONECT      C32    4 C31  C33  O12  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    4 C11 H351 H352 H353
CONECT      C36    4 C17 H361 H362 H363
CONECT      C37    4 C19 H371 H372 H373
CONECT      C38    4 C21  C39 H381 H382
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39 H401 H402
CONECT      C41    4 C25 H411 H412 H413
CONECT      C42    4 C27 H421 H422 H423
CONECT      C43    4 O7  H431 H432 H433
CONECT      C44    4 O8  H441 H442 H443
CONECT      C45    4 O11 H451 H452 H453
CONECT      N7     3 C2   C6   C8
CONECT      O1     2 C1   C26
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C9
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      O7     2 C13  C43
CONECT      O8     2 C15  C44
CONECT      O9     1 C22
CONECT      O10    2 C24 HO10
CONECT      O11    2 C31  C45
CONECT      O12    2 C32 HO12
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      HO6    1 O6
CONECT     HO10    1 O10
CONECT     HO12    1 O12
END   
HET    FK5            126
HETSYN     FK5 K506
HETNAM     FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN
FORMUL      FK5    C44 H69 N1 O12

RESIDUE   FKA    143
CONECT      O1     2 C1   C25
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4  H31A  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N1   H61  H62
CONECT      N1     3 C2   C6   C7
CONECT      C7     3 N1   O3   C8
CONECT      O3     1 C7
CONECT      C8     3 C7   O4   C9
CONECT      O4     1 C8
CONECT      C9     4 C8   C10  O5   O6
CONECT      C10    4 C9   C11  C34  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  O7   H12
CONECT      C13    4 C12  O5   C14  H13
CONECT      O5     2 C9   C13
CONECT      O6     2 C9   HO6
CONECT      C34    4 C10 H341 H342 H343
CONECT      O7     2 C12  C42
CONECT      C42    4 O7  H421 H422 H423
CONECT      C14    4 C13  O8   C15  H14
CONECT      O8     2 C14  C43
CONECT      C43    4 O8  H431 H432 H433
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C35  C17  H16
CONECT      C35    4 C16 H351 H352 H353
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C36  C19
CONECT      C36    4 C18 H361 H362 H363
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  C37  C21  H20
CONECT      C37    4 C20  C51 H371 H372
CONECT      C21    3 C20  O9   C22
CONECT      O9     1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  O10  C24  H23
CONECT      O10    2 C23  HO0
CONECT      C24    4 C23  C40  C25  H24
CONECT      C40    4 C24 H401 H402 H403
CONECT      C25    4 O1   C24  C26  H25
CONECT      C26    3 C25  C41  C27
CONECT      C41    4 C26 H411 H412 H413
CONECT      C27    3 C26  C28  H27
CONECT      C28    4 C27  C29  C33  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31  O11  H30
CONECT      C31    4 C30  C32  O12  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C28  C32 H331 H332
CONECT      O11    2 C30  C44
CONECT      C44    4 O11 H441 H442 H443
CONECT      O12    2 C31  HO2
CONECT      C51    4 C37  O17 H511 H512
CONECT      O17    2 C51  C50
CONECT      C50    3 O17  O23  N2
CONECT      O23    1 C50
CONECT      N2     3 C50  C49  HN2
CONECT      C49    4 N2   C47 H491 H492
CONECT      C47    3 C49  C46  C48
CONECT      C46    3 C47  C45  H46
CONECT      C45    3 C46  C39  H45
CONECT      C39    3 C45  C38  H39
CONECT      C38    3 C39  C48  H38
CONECT      C48    3 C47  C38  H48
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HO6    1 O6
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H14    1 C14
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      HO0    1 O10
CONECT      H24    1 C24
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H25    1 C25
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      HO2    1 O12
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      HN2    1 N2
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H46    1 C46
CONECT      H45    1 C45
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H48    1 C48
END   
HET    FKA            143
HETNAM     FKA BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ES
HETNAM   2 FKA TER
FORMUL      FKA    C51 H76 N2 O14

RESIDUE   FKD     33
CONECT      O1B    2 C1   H1B
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    1 C1
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   F1   C4   H3
CONECT      F1     1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C5   C7   H6
CONECT      C5     4 C4   C6   O5   H5
CONECT      O5     2 C5   HO5
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      H1B    1 O1B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
END   
HET    FKD             33
HETSYN     FKD 2-KETO-3-DEOXY-D-GLYCERO-D-GALACTO-3-FLUORONONONIC ACID
HETSYN   2 FKD ; 2,6-ANHYDRO-3-DEOXY-3-FLUORONONONIC ACID
HETNAM     FKD 2,6-ANHYDRO-3-DEOXY-3-FLUORO-L-ARABINO-D-GALACTO-NONONI
HETNAM   2 FKD C ACID
FORMUL      FKD    C9 H15 F1 O8

RESIDUE   FKI     18
CONECT      N      3 CA   H2   H1
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CD
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     4 CB   F1   F2   HG
CONECT      F1     1 CG
CONECT      F2     1 CG
CONECT      CD     3 C    OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      H2     1 N
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG     1 CG
CONECT      HE1    1 OE1
END   
HET    FKI             18
HETNAM     FKI 5,5-DI-FLUORO-2-KETO-3-AMINOPENTANOIC ACID
FORMUL      FKI    C5 H7 F2 N1 O3

RESIDUE   FKP     89
CONECT      C1     4 O2   C2   C10  H1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C18  C19
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   O3   C7   H6
CONECT      O3     2 C6   HO3
CONECT      C7     4 C6   O4   C8   H7
CONECT      O4     2 C7   C21
CONECT      C8     4 C7   O1   C9   C17
CONECT      O1     2 C8   C13
CONECT      C9     4 C8   O6   C10  C11
CONECT      O6     2 C9   HO6
CONECT      C10    4 C1   C5   C9   C20
CONECT      C11    3 C9   O7   C12
CONECT      O7     1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 O1   C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14 H151 H152
CONECT      C16    4 C13 H161 H162 H163
CONECT      C17    4 C8  H171 H172 H173
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    4 C4  H191 H192 H193
CONECT      C20    4 C10 H201 H202 H203
CONECT      C21    3 O4   O5   C22
CONECT      O5     1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N1  H251 H252
CONECT      N1     3 C25  C26  C29
CONECT      C26    4 N1   C27 H261 H262
CONECT      C27    4 C26  N2  H271 H272
CONECT      N2     3 C27  C28  C30
CONECT      C28    4 N2   C29 H281 H282
CONECT      C29    4 N1   C28 H291 H292
CONECT      C30    4 N2  H301 H302 H303
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    FKP             89
HETNAM     FKP METHYLPIPERAZINOFORSKOLIN
FORMUL      FKP    C30 H50 N2 O7

RESIDUE   FL1     64
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C29  H71  H72
CONECT      C29    4 C7   N2  H291 H292
CONECT      N2     3 C29  C8   HN2
CONECT      C8     3 N2   S2   N3
CONECT      S2     1 C8
CONECT      N3     3 C8   C9   HN3
CONECT      C9     3 N3   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C13  O3   O4
CONECT      O3     1 C15
CONECT      O4     2 C15  HO4
CONECT      C16    3 C12  C25  C27
CONECT      C17    3 C18  C27  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O6
CONECT      C20    3 C19  C28  H20
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  O7
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C16  C24  C26
CONECT      C26    3 C21  C25  O5
CONECT      C27    3 C16  C17  C28
CONECT      C28    3 C20  C27  O5
CONECT      O5     2 C26  C28
CONECT      O6     1 C19
CONECT      O7     2 C22  HO7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      HO4    1 O4
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HO7    1 O7
END   
HET    FL1             64
HETSYN     FL1 (4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN
HETNAM     FL1 5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHI
HETNAM   2 FL1 OYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC A
HETNAM   3 FL1 CID
FORMUL      FL1    C29 H23 N3 O7 S2

RESIDUE   FL2     34
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C6     3 C2   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  F
CONECT      C12    4 C9   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  O    O1
CONECT      O      1 C14
CONECT      O1     2 C14  C16
CONECT      F      1 C11
CONECT      C16    4 O1  H161 H162 H163
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    FL2             34
HETNAM     FL2 FLURBIPROFEN METHYL ESTER
FORMUL      FL2    C16 H15 F1 O2

RESIDUE   FL8     32
CONECT      BR3    1 C3'
CONECT      BR5    1 C5'
CONECT      O1     2 C2   C8A
CONECT      C2     3 O1   C3   C1'
CONECT      C3     3 C2   C4   C3B
CONECT      C4     3 C3   C4A  O4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H51
CONECT      C6     3 C5   C7   O6
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C8A  H81
CONECT      C8A    3 O1   C4A  C8
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 BR3  C2'  C4'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 BR5  C4'  C6'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      O4'    2 C4' H4'O
CONECT      C3B    4 C3  H3'1 H3'2 H3'3
CONECT      O4     1 C4
CONECT      O6     2 C6  HO61
CONECT      H51    1 C5
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H2'1    1 C2'
CONECT     H6'1    1 C6'
CONECT     H4'O    1 O4'
CONECT     H3'1    1 C3B
CONECT     H3'2    1 C3B
CONECT     H3'3    1 C3B
CONECT     HO61    1 O6
END   
HET    FL8             32
HETNAM     FL8 6,4'-DIHYDROXY-3-METHYL-3',5'-DIBROMOFLAVONE
FORMUL      FL8    C16 H10 Br2 O4

RESIDUE   FL9     31
CONECT      C2     3 C3   C21  O1
CONECT      C3     3 C2   C3A  O3
CONECT      C3A    3 C3   C4   C7A
CONECT      C4     3 C3A  C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   O6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 C3A  C7   O1
CONECT      C21    3 C2   C1'  H21
CONECT      C1'    3 C21  C2'  C6'
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    3 C2'  C4'  BR1
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  BR2
CONECT      C6'    3 C1'  C5'  H6'
CONECT      BR1    1 C3'
CONECT      BR2    1 C5'
CONECT      O1     2 C2   C7A
CONECT      O3     1 C3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4' HO4'
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H21    1 C21
CONECT      H6'    1 C6'
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     HO2'    1 O2'
CONECT     HO4'    1 O4'
END   
HET    FL9             31
HETNAM     FL9 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE
FORMUL      FL9    C15 H8 Br2 O6

RESIDUE   FLA     13
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   F1   F2   F3
CONECT      OXT    2 C    HXT
CONECT      F1     1 CB
CONECT      F2     1 CB
CONECT      F3     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    FLA             13
HETNAM     FLA TRIFLUOROALANINE
FORMUL      FLA    C3 H4 F3 N1 O2

RESIDUE   FLC     18
CONECT      CAC    3 CA   OA1  OA2
CONECT      CA     4 CAC  CB   HA1  HA2
CONECT      CB     4 CA   CBC  CG   OHB
CONECT      CBC    3 CB   OB1  OB2
CONECT      CG     4 CB   CGC  HG1  HG2
CONECT      CGC    3 CG   OG1  OG2
CONECT      OA1    1 CAC
CONECT      OA2    1 CAC
CONECT      OB1    1 CBC
CONECT      OB2    1 CBC
CONECT      OG1    1 CGC
CONECT      OG2    1 CGC
CONECT      OHB    2 CB   HOB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HOB    1 OHB
END   
HET    FLC             18
HETNAM     FLC CITRATE ANION
FORMUL      FLC    C6 H5 O7 3-

RESIDUE   FLD     98
CONECT      C1     3 N2   C17  H1
CONECT      N2     3 C1   C3   C19
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C6   C12  H5
CONECT      C6     3 C5   C13  H6
CONECT      N7     3 C13  C14  HN7
CONECT      C8     3 C9   C14  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C11
CONECT      O10    2 C10  C18
CONECT      C11    3 C10  C15  H11
CONECT      C12    3 C4   C5   C17
CONECT      C13    3 C6   N7   C16
CONECT      C14    3 N7   C8   C15
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C1   C12  C16
CONECT      C18    4 O10 H181 H182 H183
CONECT      C19    4 N2   C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    4 C20  C22 HN21 HN22
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  COX H241 H242
CONECT      C1X    3 N2X  CHX  H1X
CONECT      N2X    3 C1X  C3X  CJX
CONECT      C3X    3 N2X  C4X  H3X
CONECT      C4X    3 C3X  CCX  H4X
CONECT      C5X    3 C6X  CCX  H5X
CONECT      C6X    3 C5X  CDX  H6X
CONECT      N7X    3 CDX  CEX HN7X
CONECT      C8X    3 C9X  CEX  H8X
CONECT      C9X    3 C8X  CAX  H9X
CONECT      CAX    3 C9X  OAX  CBX
CONECT      OAX    2 CAX  CIX
CONECT      CBX    3 CAX  CFX H11X
CONECT      CCX    3 C4X  C5X  CHX
CONECT      CDX    3 C6X  N7X  CGX
CONECT      CEX    3 N7X  C8X  CFX
CONECT      CFX    3 CBX  CEX  CGX
CONECT      CGX    3 CDX  CFX  CHX
CONECT      CHX    3 C1X  CCX  CGX
CONECT      CIX    4 OAX HX81 HX82 HX83
CONECT      CJX    4 N2X  CKX HX91 HX92
CONECT      CKX    4 CJX  NLX HX01 HX02
CONECT      NLX    4 CKX  CMX HN1X HN2X
CONECT      CMX    4 NLX  CNX HX21 HX22
CONECT      CNX    4 CMX  COX HX31 HX32
CONECT      COX    4 C24  CNX HX41 HX42
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HN21    1 N21
CONECT     HN22    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H1X    1 C1X
CONECT      H3X    1 C3X
CONECT      H4X    1 C4X
CONECT      H5X    1 C5X
CONECT      H6X    1 C6X
CONECT     HN7X    1 N7X
CONECT      H8X    1 C8X
CONECT      H9X    1 C9X
CONECT     H11X    1 CBX
CONECT     HX81    1 CIX
CONECT     HX82    1 CIX
CONECT     HX83    1 CIX
CONECT     HX91    1 CJX
CONECT     HX92    1 CJX
CONECT     HX01    1 CKX
CONECT     HX02    1 CKX
CONECT     HN1X    1 NLX
CONECT     HN2X    1 NLX
CONECT     HX21    1 CMX
CONECT     HX22    1 CMX
CONECT     HX31    1 CNX
CONECT     HX32    1 CNX
CONECT     HX41    1 COX
CONECT     HX42    1 COX
END   
HET    FLD             98
HETSYN     FLD FLEXI-DI
HETNAM     FLD BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCARBAZOLE))HEXANE-1,6-
HETNAM   2 FLD DIAMINE
FORMUL      FLD    C42 H48 N6 O2 4+

RESIDUE   FLE     31
CONECT      N      3 CA   C2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      C2     3 N    O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   O8   C5
CONECT      O8     2 C4   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O8   C6   H7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    FLE             31
HETNAM     FLE FUROYL-LEUCINE
FORMUL      FLE    C11 H15 N1 O4

RESIDUE   FLF     30
CONECT      C1     3 C2   C6   C7
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      O2     2 C7   HO2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N
CONECT      C7     3 C1   O1   O2
CONECT      N      3 C6   C1'  HN1
CONECT      C1'    3 N    C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  C7'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C3'  F1   F2   F3
CONECT      F1     1 C7'
CONECT      F2     1 C7'
CONECT      F3     1 C7'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    FLF             30
HETSYN     FLF FLUFENAMIC ACID
HETNAM     FLF 2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID
FORMUL      FLF    C14 H10 F3 N1 O2

RESIDUE   FLG     49
CONECT      S1     1 C21
CONECT      C21    3 S1   N1   N2
CONECT      N1     3 C21  C17  HN2
CONECT      C17    3 N1   C18  C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C14
CONECT      C20    3 C19  O4   O5
CONECT      O4     2 C20  H4
CONECT      O5     1 C20
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C19  C15  C10
CONECT      C10    3 C14  C9   C11
CONECT      C9     3 C10  C4   C8
CONECT      C4     3 C9   O2   C5
CONECT      O2     2 C4   C3
CONECT      C5     3 C4   C6   H5
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   O3
CONECT      O3     1 C6
CONECT      C11    3 C10  C3   C12
CONECT      C3     3 O2   C11  C2
CONECT      C2     3 C3   C1   H2
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C1   H13
CONECT      C1     3 C2   C13  O1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C21  C22  HN1
CONECT      C22    4 N2   C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      H18    1 C18
CONECT      H4     1 O4
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HN1    1 N2
CONECT      HO1    1 O1
CONECT      HN2    1 N1
END   
HET    FLG             49
HETNAM     FLG FLUORESCEINYLTHIOUREIDO
FORMUL      FLG    C23 H18 N2 O5 S1

RESIDUE   FLH      4
CONECT      C1     3 O1   H11  H12
CONECT      O1     1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    FLH              4
HETSYN     FLH METHANAL, OXOMETHANE, OXYMETHYLENE, METHYLENE OXIDE, FO
HETSYN   2 FLH RMIC ALDEHYDE, METHYL ALDEHYDE
HETNAM     FLH FORMALDEHYDE
FORMUL      FLH    C1 H2 O1

RESIDUE   FLM     17
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   N6
CONECT      C3     3 C1   C7   F8
CONECT      C4     4 C1  HC41 HC42 HC43
CONECT      C5     3 C2   C9   HC5
CONECT      N6     3 C2  HN61 HN62
CONECT      C7     3 C3   C9   HC7
CONECT      F8     1 C3
CONECT      C9     3 C5   C7   HC9
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HC5    1 C5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC7    1 C7
CONECT      HC9    1 C9
END   
HET    FLM             17
HETNAM     FLM 3-FLUORO-2-METHYL-ANILINE
FORMUL      FLM    C7 H8 F1 N1

RESIDUE   FLN     27
CONECT      O1     2 C8A  C2
CONECT      C8A    3 O1   C4A  C8
CONECT      C4A    3 C8A  C4   C5
CONECT      C4     3 C4A  C3   O4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 O1   C3   C1'
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O4     1 C4
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C8A  C7   H8
CONECT      H3     1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    FLN             27
HETSYN     FLN FLAVONE
HETNAM     FLN 2-PHENYL-4H-CHROMEN-4-ONE
FORMUL      FLN    C15 H10 O2

RESIDUE   FLO      1
END   
HET    FLO              1
HETNAM     FLO FLUORO GROUP
FORMUL      FLO    F1

RESIDUE   FLP     31
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C6     3 C2   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  F
CONECT      C12    4 C9   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  O    O1
CONECT      O      1 C14
CONECT      O1     2 C14  HO1
CONECT      F      1 C11
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HO1    1 O1
END   
HET    FLP             31
HETNAM     FLP FLURBIPROFEN
FORMUL      FLP    C15 H13 F1 O2

RESIDUE   FLQ     66
CONECT      C1     3 O1   C2   C13
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O2   C11
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O3   C7
CONECT      O3     2 C6   HO3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11  C5'  O8'
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 O4   N1   C1'
CONECT      C16    4 C17  C20 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  N1  H191 H192
CONECT      O4     1 C14
CONECT      N1     3 C14  C19  HN1
CONECT      C1'    3 C14  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C9'
CONECT      C5'    3 C10  C4'  C6'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O8'    2 C10  C9'
CONECT      C9'    3 C4'  O8'  O9'
CONECT      O9'    1 C9'
CONECT      C20    4 C16  C21 H201 H202
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22  HN2
CONECT      C22    3 N2   O5   C23
CONECT      O5     1 C22
CONECT      C23    4 C22 H231 H232 H233
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN1    1 N1
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN2    1 N2
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    FLQ             66
HETSYN     FLQ FLUORESCEIN ADDUCT
HETNAM     FLQ N-[6-(ACETYLAMINO)HEXYL]-3',6'-DIHYDROXY-3-OXO-3H-SPIRO
HETNAM   2 FLQ [2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXAMIDE
FORMUL      FLQ    C29 H28 N2 O7

RESIDUE   FLT     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C1
CONECT      C1     4 OH   C2   F1   C3
CONECT      C2     3 C1   O3   O4
CONECT      F1     1 C1
CONECT      O1     2 C3  HO11
CONECT      O2     1 C3
CONECT      O3     2 C2  HO31
CONECT      O4     1 C2
CONECT      C3     3 C1   O1   O2
CONECT      O      1 C
CONECT      C      3 CA   O    OXT
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT     HO11    1 O1
CONECT     HO31    1 O3
CONECT      HXT    1 OXT
END   
HET    FLT             33
HETNAM     FLT FLUOROMALONYL TYROSINE
FORMUL      FLT    C12 H12 F1 N1 O7

RESIDUE   FLU     37
CONECT      C1     3 O1   C2   C13
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O2   C11
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O3   C7
CONECT      O3     1 C6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  O4   O5
CONECT      O4     1 C20
CONECT      O5     2 C20  HO5
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO5    1 O5
END   
HET    FLU             37
HETSYN     FLU FLUORESCEIN
HETNAM     FLU 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID
FORMUL      FLU    C20 H12 O5

RESIDUE   FLV     21
CONECT      OAB    1 CAM
CONECT      CAM    3 OAB  CAN  CAJ
CONECT      CAN    3 CAM  CAH  CAO
CONECT      CAH    3 CAN  CAI  HAH
CONECT      CAI    3 CAH  OAC  CAF
CONECT      OAC    2 CAI  HAC
CONECT      CAF    3 CAI  CAK  HAF
CONECT      CAK    3 CAF  OAE  CAO
CONECT      OAE    2 CAK  HAE
CONECT      CAO    3 CAN  CAK  CAL
CONECT      CAL    3 CAO  OAA  CAG
CONECT      OAA    1 CAL
CONECT      CAG    3 CAL  CAJ  HAG
CONECT      CAJ    3 CAM  CAG  OAD
CONECT      OAD    2 CAJ  HAD
CONECT      HAH    1 CAH
CONECT      HAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAE    1 OAE
CONECT      HAG    1 CAG
CONECT      HAD    1 OAD
END   
HET    FLV             21
HETSYN     FLV 2,5,7-TRIHYDROXYNAPHTHOQUINONE
HETNAM     FLV FLAVIOLIN
FORMUL      FLV    C10 H6 O5

RESIDUE   FLX     57
CONECT      N      3 C17  CA   HN
CONECT      C17    3 N    O5   C18
CONECT      O5     1 C17
CONECT      C18    3 C17  O6   C19
CONECT      O6     2 C18  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 O6   C20  H21
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    C1   HN1
CONECT      C1     4 N1   C2   P1   H1
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     3 C2   C6   C4
CONECT      C6     3 C3   C5   C7
CONECT      C5     3 C6   N2   C10
CONECT      C7     3 C6   C8   H7
CONECT      C4     3 C3   N2   H4
CONECT      N2     3 C5   C4   HN2
CONECT      C10    3 C5   C9   H10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      P1     4 C1   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     2 P1  HOP2
CONECT      O3     2 P1  HOP3
CONECT      HN     1 N
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
xxCONECT     HOP2    1 O2
xxCONECT     HOP3    1 O3
END   
HET    FLX             57
HETNAM     FLX N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-(R)-[1-AMINO-2(1H-I
HETNAM   2 FLX NDOL-3-YL)ETHYL]-PHOSPHONIC ACID
FORMUL      FLX    C21 H26 N3 O6 P1

RESIDUE   FM1     35
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   C66 HN61
CONECT      N7     3 C5   N8   H7
CONECT      N8     2 N7   C9
CONECT      C9     3 C4   N8   C1'
CONECT      C1'    4 C9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C66    4 N6  H661 H662 H663
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT      H7     1 N7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H663    1 C66
END   
HET    FM1             35
HETSYN     FM1 N7-METHYL-FORMYCIN A
HETNAM     FM1 2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]PYRI
HETNAM   2 FM1 MIDIN-3-YL)-TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      FM1    C11 H15 N5 O4

RESIDUE   FM2     36
CONECT      N1     3 C2   C6   C11
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     3 C5   N8   H7
CONECT      N8     2 N7   C9
CONECT      C9     3 C4   N8   C1'
CONECT      C1'    4 C9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C11    4 N1  H111 H112 H113
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H7     1 N7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    FM2             36
HETSYN     FM2 6-METHYL-FORMYCIN A
HETNAM     FM2 2-(7-AMINO-6-METHYL-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-5
HETNAM   2 FM2 -HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      FM2    C11 H16 N5 O4 1+

RESIDUE   FMA     94
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   C3'
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1B
CONECT      C10    3 N1   C4A  N10
CONECT      C1B    4 N10  C2B H1'1 H1'2
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B HO2'
CONECT      C3B    4 C2B  O3'  C4B  H3B
CONECT      O3'    2 C3B HO3'
CONECT      C4B    4 C3B  O4'  C5B  H4'
CONECT      O4'    2 C4B HO4'
CONECT      C5B    4 C4B  O5' H5'1 H5'2
CONECT      O5'    2 C5B  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C1'    3 O1'  O2'  C2'
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2A
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C6   C2'  C4'  H3'
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6'  H5B  H5D
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  C11 H9'1 H9'2
CONECT      C11    4 C9'  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      HN3    1 N3
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1B
CONECT     H1'2    1 C1B
CONECT      H2'    1 C2B
CONECT     HO2'    1 O2B
CONECT      H3B    1 C3B
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4B
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO2A    1 O2'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H5B    1 C5'
CONECT      H5D    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    FMA             94
HETNAM     FMA 6-(3-TETRADECANOIC ACID) FLAVINE MONONUCLEOTIDE
FORMUL      FMA    C31 H47 N4 O11 P1

RESIDUE   FMB     31
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   N8   HN7
CONECT      N8     2 N7   C9
CONECT      C9     3 C4   N8   C1'
CONECT      C1'    4 C9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  HO5
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HO5    1 O5'
END   
HET    FMB             31
HETNAM     FMB FORMYCIN B
FORMUL      FMB    C10 H12 N4 O5

RESIDUE   FMC     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     3 C5   N8   H7
CONECT      N8     2 N7   C9
CONECT      C9     3 C4   N8   C1'
CONECT      C1'    4 C9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H7     1 N7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    FMC             32
HETNAM     FMC FORMYCIN
FORMUL      FMC    C10 H13 N5 O4

RESIDUE   FMD     48
CONECT      F17    1 C1
CONECT      C1     3 F17  C2   C6
CONECT      C2     3 C1   C18  C3
CONECT      C18    2 C2   C19
CONECT      C19    2 C18  C20
CONECT      C20    4 C19  O27  C23  H20
CONECT      O27    2 C20  H27
CONECT      C23    4 C20  N28  C24  H23
CONECT      N28    3 C23 H281 H282
CONECT      C24    4 C23  O26  C25  H24
CONECT      O26    2 C24  H26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   N9   C5
CONECT      N9     3 C4   C8   HN9
CONECT      C8     3 N9   O10  C7
CONECT      O10    1 C8
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C3   C8   C11
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C11  C13  N16
CONECT      C13    3 C12  O21  C14
CONECT      O21    2 C13  C22
CONECT      C22    4 O21 H221 H222 H223
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C12  C15  H16
CONECT      H20    1 C20
CONECT      H27    1 O27
CONECT      H23    1 C23
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT      H24    1 C24
CONECT      H26    1 O26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HN9    1 N9
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H11    1 C11
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N16
END   
HET    FMD             48
HETNAM     FMD 4-((3R,4S,5R)-4-AMINO-3,5-DIHYDROXY-HEX-1-YNYL)-5-FLUOR
HETNAM   2 FMD O-3-[1-(3-METHOXY-1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3
HETNAM   3 FMD -DIHYDRO-INDOL-2-ONE
FORMUL      FMD    C20 H20 F1 N3 O4

RESIDUE   FME     22
CONECT      N      3 CN   CA   H
CONECT      CN     3 N    O1   HCN
CONECT      O1     1 CN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HCN    1 CN
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    FME             22
HETNAM     FME N-FORMYLMETHIONINE
FORMUL      FME    C6 H11 N1 O3 S1

RESIDUE   FMF     22
CONECT      C5     4 C4   C6   O    H5
CONECT      C2     4 F2   C3   C1   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O      2 C5   C1
CONECT      C1     4 C2   O    F1   H1
CONECT      F1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
END   
HET    FMF             22
HETSYN     FMF 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSYL FLUORIDE
HETNAM     FMF 2-DEOXY-2-FLUOROHEXOPYRANOSYL FLUORIDE
FORMUL      FMF    C6 H10 F2 O4

RESIDUE   FMI     80
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H1A
CONECT      O2A    1 CGA
CONECT      C2B    4 C1B  CLB  CMB  C3B
CONECT      CLB    4 C2B HLB1 HLB2 HLB3
CONECT      CMB    4 C2B  CNB HMB1 HMB2
CONECT      CNB    4 CMB HNB1 HNB2 HNB3
CONECT      C3B    3 C4B  C2B  OAB
CONECT      OAB    1 C3B
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H1A    1 O1A
CONECT     HLB1    1 CLB
CONECT     HLB2    1 CLB
CONECT     HLB3    1 CLB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HNB1    1 CNB
CONECT     HNB2    1 CNB
CONECT     HNB3    1 CNB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    FMI             80
HETNAM     FMI FE-(4-MESOPORPHYRINONE)-R-ISOMER
FORMUL      FMI    C34 H36 Fe1 N4 O5 2+

RESIDUE   FMM     66
CONECT      C1     4 S2  H11A  H12  H13
CONECT      S2     4 C1   O3   O4   C5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C5     4 S2   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     3 C8   C10  O13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C9   C12
CONECT      C14    3 C12  C15  C40
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  C39
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  C39
CONECT      N22    3 C21  C23  H22
CONECT      C23    3 N22  C24  C38
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  O27  C36
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    3 C28  C30  C35
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  F34  C35
CONECT      F34    1 C33
CONECT      C35    3 C29  C33  H35
CONECT      C36    3 C26  CL3  C38
CONECT      CL3    1 C36
CONECT      C38    3 C23  C36  H38
CONECT      C39    3 C17  C21  C40
CONECT      C40    3 C14  C39  H40
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H40    1 C40
END   
HET    FMM             66
HETNAM     FMM N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(M
HETNAM   2 FMM ETHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLIN
HETNAM   3 FMM AMINE
FORMUL      FMM    C29 H26 Cl1 F1 N4 O4 S1

RESIDUE   FMN     52
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FMN             52
HETSYN     FMN RIBOFLAVIN MONOPHOSPHATE
HETNAM     FMN FLAVIN MONONUCLEOTIDE
FORMUL      FMN    C17 H21 N4 O9 P1

RESIDUE   FMP     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  C9   H1'
CONECT      C9     3 C1'  N8   C4
CONECT      N8     2 C9   N7
CONECT      N7     3 N8   C5   HN7
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 N7   C6   C4
CONECT      C4     3 C9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN7    1 N7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    FMP             37
HETNAM     FMP FORMYCIN-5'-MONOPHOSPHATE
FORMUL      FMP    C10 H14 N5 O7 P1

RESIDUE   FMR     10
CONECT      C4     3 C3   O4A  O4B
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O1A  O1B
CONECT      O4A    1 C4
CONECT      O4B    1 C4
CONECT      O1A    1 C1
CONECT      O1B    1 C1
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    FMR             10
HETNAM     FMR FUMARATE
FORMUL      FMR    C4 H2 O4 2-

RESIDUE   FMS     10
CONECT      C      4 F1   F2   F3   S
CONECT      F1     1 C
CONECT      F2     1 C
CONECT      F3     1 C
CONECT      S      4 C    N    O1   O2
CONECT      N      3 S    HN1  HN2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    FMS             10
HETNAM     FMS TRIFLUOROMETHANE SULFONAMIDE
FORMUL      FMS    C1 H2 F3 N1 O2 S1

RESIDUE   FMT      5
CONECT      C      3 O1   O2   H
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H      1 C
CONECT      HO2    1 O2
END   
HET    FMT              5
HETNAM     FMT FORMIC ACID
FORMUL      FMT    C1 H2 O2

RESIDUE   FMU     39
CONECT      N1     3 C2   C6   C1'
CONECT      N3     3 C2   C4   H3
CONECT      O2     1 C2
CONECT      C5     4 C5M  C6   C4   F
CONECT      C2     3 N1   N3   O2
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     4 N1   C5  H6C1 H6C2
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3'  HB
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    HO1
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      F      1 C5
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HB     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H3P    1 O3P
xxCONECT      HO1    1 O1P
END   
HET    FMU             39
HETNAM     FMU 5-FLUORO-5-METHYLURIDINE-5'-MONOPHOSPHATE
FORMUL      FMU    C10 H16 F1 N2 O9 P1

RESIDUE   FMX     46
CONECT      O6     1 C6
CONECT      C6     3 O6   N2   C5
CONECT      N2     3 C6   N1   C3
CONECT      N1     3 N2   C21 HN11
CONECT      C21    3 N1   C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      C3     3 N2   O4   O3
CONECT      O4     2 C3   C5
CONECT      O3     1 C3
CONECT      C5     4 C6   O4   C7   C8
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12  O14
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12 H131
CONECT      O14    2 C11  C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT     HN11    1 N1
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
END   
HET    FMX             46
HETSYN     FMX 5-METHYL-5-(4-PHENOXYPHENYL)-3-(PHENYLAMINO)-2,4-OXAZOL
HETSYN   2 FMX IDINEDIONE
HETNAM     FMX FAMOXADONE
FORMUL      FMX    C22 H18 N2 O4

RESIDUE   FNE      9
CONECT      NI     2 FE   S4
CONECT      C1     2 FE   O1
CONECT      C2     2 FE   O2
CONECT      C3     2 FE   O3
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      S4     2 NI   FE
END   
HET    FNE              9
HETNAM     FNE (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)
HETNAM   2 FNE NICKEL(II)](FE-NI)
FORMUL      FNE    C3 Fe1 Ni1 O3 S1

RESIDUE   FNG     40
CONECT      C1     4 O1   C2   O5   H11
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   O4   C5   H41
CONECT      O4     2 C4  HO41
CONECT      C5     4 C4   O5   C6   H51
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6  HO61
CONECT      C7     3 O1   C12  C8
CONECT      C12    3 C7   C11 H121
CONECT      C11    3 C12  C10  N16
CONECT      C10    3 C11  C9  H101
CONECT      C9     3 C10  C8   C13
CONECT      C8     3 C7   C9   H81
CONECT      N16    3 C11  O17  O18
CONECT      O17    1 N16
CONECT      O18    1 N16
CONECT      C13    3 C9   N15  O14
CONECT      N15    3 C13 H151 H152
CONECT      O14    1 C13
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT     HO41    1 O4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HO61    1 O6
CONECT     H121    1 C12
CONECT     H101    1 C10
CONECT      H81    1 C8
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    FNG             40
HETNAM     FNG 5-AMINOCARBONYL-3-NITROPHENYL-ALPHA-D-GALACTOPYRANOSE
FORMUL      FNG    C13 H16 N2 O9

RESIDUE   FNH    109
CONECT      C1     3 O2   C3   N10
CONECT      O2     1 C1
CONECT      C3     4 C1   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6  H51A  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C25  H91  H92
CONECT      N10    3 C1   C11  H10
CONECT      C11    4 N10  C12  C18  H11
CONECT      C12    4 C11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C17    4 C12  C16 H171 H172
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C14  C16 H151 H152
CONECT      C18    3 C11  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H20
CONECT      C21    4 N20  C22  C29  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C9   C24  C26
CONECT      C29    3 C21  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33  C37  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT      O36    1 C37
CONECT      C37    3 C32  O36  C43
CONECT      O38    1 C43
CONECT      N39    3 C40  C43  H39
CONECT      C40    4 N39  C41 H401 H402
CONECT      C41    3 C40  O42  N44
CONECT      O42    1 C41
CONECT      C43    3 C37  O38  N39
CONECT      N44    3 C41  C45  H44
CONECT      C45    4 N44  C46  C52  H45
CONECT      C46    3 C45  C47  C51
CONECT      C47    3 C46  C48  H47
CONECT      C51    3 C46  C50  H51
CONECT      C48    3 C47  C49  H48
CONECT      C50    3 C51  C49  H50
CONECT      C49    3 C48  C50  H49
CONECT      C52    3 C45  O53  O54
CONECT      O53    1 C52
CONECT      O54    2 C52  H54
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H51A    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H20    1 N20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H39    1 N39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H44    1 N44
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H51    1 C51
CONECT      H48    1 C48
CONECT      H50    1 C50
CONECT      H49    1 C49
xxCONECT      H54    1 O54
END   
HET    FNH            109
HETNAM     FNH (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-
HETNAM   2 FNH DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBON
HETNAM   3 FNH YL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACI
HETNAM   4 FNH D
FORMUL      FNH    C41 H55 N5 O8

RESIDUE   FNP     34
CONECT      C1     4 C8   F1   F2   P1
CONECT      C2     3 C3   C11  C12
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C1   C7   C9
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C2   C10  H11
CONECT      C12    4 C2   F3   F4   P2
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      P1     4 C1   OP1  OP2  OP3
CONECT      OP1    1 P1
CONECT      OP2    2 P1   HO2
CONECT      OP3    2 P1   HO3
CONECT      F3     1 C12
CONECT      F4     1 C12
CONECT      P2     4 C12  OP4  OP5  OP6
CONECT      OP4    1 P2
CONECT      OP5    2 P2   HO5
CONECT      OP6    2 P2   HO6
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT      H11    1 C11
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
xxCONECT      HO5    1 OP5
xxCONECT      HO6    1 OP6
END   
HET    FNP             34
HETNAM     FNP {[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN-2-YL]-DIFLUO
HETNAM   2 FNP RO-METHYL}-PHOSPHONIC ACID
FORMUL      FNP    C12 H10 F4 O6 P2

RESIDUE   FNR     54
CONECT      C9A    3 N10  C5A  C9
CONECT      N10    3 C9A  CAA  C1'
CONECT      CAA    3 N10  N1   C4A
CONECT      N1     3 CAA  C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 CAA  C4   N5
CONECT      N5     3 C4A  C5A  H5
CONECT      C5A    3 C9A  N5   C6
CONECT      C6     3 C5A  C7   H7
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C9A  C8   H9
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H6
CONECT      O2'    2 C2'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H4
CONECT      O3'    2 C3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H2
CONECT      O4'    2 C4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    H1
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      HN1    1 N1
CONECT      H3     1 N3
CONECT      H5     1 N5
CONECT      H7     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H6     1 C2'
CONECT      H2'    1 O2'
CONECT      H4     1 C3'
CONECT      H3'    1 O3'
CONECT      H2     1 C4'
CONECT      H4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1     1 O1P
xxCONECT      H3P    1 O3P
END   
HET    FNR             54
HETSYN     FNR TWO ELECTRON REDUCED FLAVIN MONONUCLEOTIDE
HETNAM     FNR 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[
HETNAM   2 FNR G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL
FORMUL      FNR    C17 H23 N4 O9 P1

RESIDUE   FNS     56
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     3 C4A  S    C5A
CONECT      S      4 N5   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FNS             56
HETNAM     FNS N-SULFO-FLAVIN MONONUCLEOTIDE
FORMUL      FNS    C17 H21 N4 O12 P1 S1

RESIDUE   FNZ     39
CONECT      C1     4 C2   C10  N2   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   F7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    2 C13  N1
CONECT      C17    3 N3   N4   H17
CONECT      C18    3 N2   N4   H18
CONECT      O2     2 C2   HA
CONECT      F7     1 C7
CONECT      N1     1 C16
CONECT      N2     3 C1   C18  N3
CONECT      N3     2 C17  N2
CONECT      N4     2 C17  C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HA     1 O2
END   
HET    FNZ             39
HETNAM     FNZ 4-[(1S,2R)-3-(4-FLUOROPHENYL)-2-HYDROXY-1-(1H-1,2,4-TRI
HETNAM   2 FNZ AZOL-1-YL)PROPYL]BENZONITRILE
FORMUL      FNZ    C18 H15 F1 N4 O1

RESIDUE   FOA     12
CONECT      C1     3 C2   O6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O8   H5
CONECT      O6     1 C1
CONECT      O7     2 C1   HO7
CONECT      O8     2 C2   C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO7    1 O7
END   
HET    FOA             12
HETNAM     FOA 2-FUROIC ACID
FORMUL      FOA    C5 H4 O3

RESIDUE   FOC     25
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   H61  H62  H63
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    FOC             25
HETNAM     FOC FUCITOL
FORMUL      FOC    C6 H14 O5

RESIDUE   FOE     40
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1
CONECT      C1     4 SG   C2  H11A H12A
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C6   C10
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     4 N4   C5   C7   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     3 C9   C13  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N4   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  F14
CONECT      F14    1 C13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HXT    1 OXT
END   
HET    FOE             40
HETNAM     FOE 2-(2-AMINO-3-OXO-PROPYLSULFANYL)-N-(4-FLUORO-PHENYL)-N-
HETNAM   2 FOE ISOPROPYL-ACETAMIDE
FORMUL      FOE    C14 H19 F1 N2 O3 S1

RESIDUE   FOG     30
CONECT      C      4 O    CA1  HC1  HC2
CONECT      O      2 C    HO
CONECT      CA1    3 C    CM   HA1
CONECT      CM     3 CA1  CH   HM
CONECT      CH     3 CM   OH   CA
CONECT      OH     1 CH
CONECT      CA     4 CH   N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HO     1 O
CONECT      HA1    1 CA1
CONECT      HM     1 CM
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    FOG             30
HETNAM     FOG PHENYLALANINOYL-[1-HYDROXY]-2-PROPYLENE
FORMUL      FOG    C12 H15 N1 O2

RESIDUE   FOH     42
CONECT      C1     4 C2   H11  H21  H31
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H13  H23  H33
CONECT      C4     3 C2   C5   H4
CONECT      C5     4 C4   C6   H15  H25
CONECT      C6     4 C5   C7   H16  H26
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H18  H28  H38
CONECT      C9     3 C7   C10  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H133 H132 H131
CONECT      C14    3 C12  C15  H14
CONECT      C15    4 C14  O1  H151 H152
CONECT      O1     2 C15  HO1
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H31    1 C1
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H33    1 C3
CONECT      H4     1 C4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT      H38    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H133    1 C13
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO1    1 O1
END   
HET    FOH             42
HETNAM     FOH FARNESOL
FORMUL      FOH    C15 H26 O1

RESIDUE   FOK     63
CONECT      C1     4 O2   C2   C10  H1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C18  C19
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   O3   C7   H6
CONECT      O3     2 C6   HO3
CONECT      C7     4 C6   O4   C8   H7
CONECT      O4     2 C7   C21
CONECT      C8     4 C7   O1   C9   C17
CONECT      O1     2 C8   C13
CONECT      C9     4 C8   O6   C10  C11
CONECT      O6     2 C9   HO6
CONECT      C10    4 C1   C5   C9   C20
CONECT      C11    3 C9   O7   C12
CONECT      O7     1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 O1   C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14 H151 H152
CONECT      C16    4 C13 H161 H162 H163
CONECT      C17    4 C8  H171 H172 H173
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    4 C4  H191 H192 H193
CONECT      C20    4 C10 H201 H202 H203
CONECT      C21    3 O4   O5   C22
CONECT      O5     1 C21
CONECT      C22    4 C21 H221 H222 H223
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    FOK             63
HETNAM     FOK FORSKOLIN
FORMUL      FOK    C22 H34 O7

RESIDUE   FOL     51
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    FOL             51
HETNAM     FOL FOLIC ACID
FORMUL      FOL    C19 H19 N7 O6

RESIDUE   FOM     21
CONECT      O2     2 N1   HO2
CONECT      N1     3 O2   C1   C2
CONECT      C1     3 N1   O1   H1
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   PA1  H41  H42
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    1 PA1
CONECT      OP2    2 PA1  HP2
CONECT      OP3    2 PA1  HP3
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
END   
HET    FOM             21
HETSYN     FOM FOSMIDOMYCIN
HETNAM     FOM 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID
FORMUL      FOM    C4 H10 N1 O5 P1

RESIDUE   FON     57
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   CP1
CONECT      C6     4 N5   C7   C9   H61
CONECT      C7     4 C6   N8   H7  HC72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CP1    3 N5   O3  HCP1
CONECT      O3     1 CP1
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H61    1 C6
CONECT      H7     1 C7
CONECT     HC72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT     HCP1    1 CP1
END   
HET    FON             57
HETSYN     FON 5-FORMYL-5,6,7,8-TETRAHYDROFOLATE
HETNAM     FON FOLINIC ACID
FORMUL      FON    C20 H23 N7 O7

RESIDUE   FOP     15
CONECT      N4     4 C5   H41  H42  H43
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   C7   O7   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      O7     2 C6   HO7
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H43    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO7    1 O7
END   
HET    FOP             15
HETSYN     FOP F-LOOP OF VITAMIN B12
HETNAM     FOP 2-HYDROXY-PROPYL-AMMONIUM
FORMUL      FOP    C3 H10 N1 O1 1+

RESIDUE   FOR      4
CONECT      C      3 O    H1   H2
CONECT      O      1 C
CONECT      H1     1 C
CONECT      H2     1 C
END   
HET    FOR              4
HETNAM     FOR FORMYL GROUP
FORMUL      FOR    C1 H2 O1

RESIDUE   FOS     28
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      4 C1   O    H1   H2A
CONECT      O      2 C    C'
CONECT      C'     3 O    O'   N
CONECT      O'     1 C'
CONECT      N      3 C'   CM   HN
CONECT      CM     4 N    P    HM1  HM2
CONECT      P      4 CM   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HN     1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FOS             28
HETNAM     FOS [[N-(BENZYLOXYCARBONYL)AMINO]METHYL]PHOSPHATE
FORMUL      FOS    C9 H12 N1 O5 P1

RESIDUE   FOT     15
CONECT      C2     3 O2   N3   N1
CONECT      C6     3 C5   N1   O6
CONECT      C5     3 C6   F5   C4
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      N1     3 C2   C6   HN1
CONECT      O6     1 C6
CONECT      F5     1 C5
CONECT      C4     3 C5   N3   C41
CONECT      C41    3 C4   O42  O41
CONECT      O42    1 C41
CONECT      O41    2 C41 HO41
CONECT      HN3    1 N3
CONECT      HN1    1 N1
xxCONECT     HO41    1 O41
END   
HET    FOT             15
HETSYN     FOT 5-FLUOROOROTIC ACID
HETNAM     FOT 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBO
HETNAM   2 FOT XYLIC ACID
FORMUL      FOT    C5 H3 F1 N2 O4

RESIDUE   FOU     15
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   N1   C4   H1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   C3   HN2
CONECT      C3     3 N2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C1   C3   F1   H4
CONECT      F1     1 C4
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H4     1 C4
END   
HET    FOU             15
HETSYN     FOU (5S,6R)-5-FLUORO-6-HYDROXY-PSEUDOURIDINE
HETNAM     FOU (5S,6R)-5-FLUORO-6-HYDROXYDIHYDROPYRIMIDINE-2,4(1H,3H)-
HETNAM   2 FOU DIONE
FORMUL      FOU    C4 H5 F1 N2 O3

RESIDUE   FOX     42
CONECT      O1P    1 P
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C6'    4 C4'  C1' H6'1 H6'2
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C6'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   H9
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   O8   H8
CONECT      O8     1 C8
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H9     1 N9
CONECT      H3     1 N3
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H7     1 N7
CONECT      H8     1 C8
xxCONECT     HOP3    1 O3P
END   
HET    FOX             42
HETNAM     FOX ((1R,2S,4R)-4-{[2-AMINO-5-(FORMYLAMINO)-6-OXO-3,6-DIHYD
HETNAM   2 FOX ROPYRIMIDIN-4-YL]AMINO}-2-HYDROXYCYCLOPENTYL)METHYL 5'-
HETNAM   3 FOX PHOSPHATE
FORMUL      FOX    C11 H18 N5 O7 P1

RESIDUE   FPA     25
CONECT      C1     4 F1   F2   C2   H1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      C2     3 C1   O1   N1
CONECT      O1     1 C2
CONECT      N1     3 C2   C3   HN1
CONECT      C3     4 N1   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    FPA             25
HETNAM     FPA 1,1 DIFLUORO-N-PHENYLETHYL ACETAMIDE
FORMUL      FPA    C10 H11 F2 N1 O1

RESIDUE   FPB     54
CONECT      O16    1 C12
CONECT      C12    3 O16  C11  N13
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  N18  C9   H10
CONECT      N18    3 C10 H181 H182
CONECT      C9     4 C10  C3  H9C1 H9C2
CONECT      C3     3 C9   C5   C2
CONECT      C5     3 C3   F8   C7
CONECT      F8     1 C5
CONECT      C7     3 C5   C6   H7
CONECT      C6     3 C7   C4   H6
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C3   C4   H2
CONECT      N13    3 C12  C14  C19
CONECT      C14    4 N13  C21  C15  H14
CONECT      C21    4 C14  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 N13  C20 H191 H192
CONECT      C15    4 C14  N17 H151 H152
CONECT      N17    3 C15  C22  H17
CONECT      C22    3 N17  O1   C25
CONECT      O1     1 C22
CONECT      C25    3 C22  C27  C23
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C26  H28
CONECT      C26    3 C28  C24  H26
CONECT      C24    3 C26  C23  H24
CONECT      C23    3 C25  C24  H23
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
END   
HET    FPB             54
HETNAM     FPB N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYR
HETNAM   2 FPB ROLIDIN-2-YL}METHYL)BENZAMIDE
FORMUL      FPB    C22 H26 F1 N3 O2

RESIDUE   FPC     31
CONECT      O6     2 C6   P
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C2     4 C1   O2   C3   H2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      C3     4 C2   O3   C4   H3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FPC             31
HETNAM     FPC D-FRUCTOSE-6-PHOSPHATE (OPEN FORM)
FORMUL      FPC    C6 H15 O9 P1

RESIDUE   FPD     54
CONECT      O4     1 C11
CONECT      C11    3 O4   N2   C10
CONECT      N2     3 C11  C5   HN2
CONECT      C5     4 N2   C6   C4   O5
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C10  HN1
CONECT      C10    4 C11  N1   O7   C9
CONECT      O7     2 C10  HO7
CONECT      C4     4 C5   O3   C1   H4
CONECT      O3     2 C4   HO3
CONECT      C1     4 C4   C3   O2   C2
CONECT      C3     4 C1   H31  H32  H33
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   HO1
CONECT      O5     2 C5   C7
CONECT      C7     4 O5   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C10  C8   C12  H9
CONECT      C12    4 C9   S1  H121 H122
CONECT      S1     2 C12  C
CONECT      C      3 S1   C54  C50
CONECT      C54    3 C    C53  H54
CONECT      C53    3 C54  C13  C52
CONECT      C13    3 C53  O8   H13
CONECT      O8     1 C13
CONECT      C52    3 C53  C51  H52
CONECT      C51    3 C52  C50  H51
CONECT      C50    3 C    C51  H50
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      HO7    1 O7
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H54    1 C54
CONECT      H13    1 C13
CONECT      H52    1 C52
CONECT      H51    1 C51
CONECT      H50    1 C50
END   
HET    FPD             54
HETNAM     FPD 5A-(3-FORMYLPHENYLSULFANYL)-DIHYDROBICYCLOMYCIN
FORMUL      FPD    C19 H24 N2 O8 S1

RESIDUE   FPE     17
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2'  C2
CONECT      O2'    1 C1
CONECT      C2     4 C1   O5   C3   H2
CONECT      O5     2 C2   P1
CONECT      P1     4 O5   O2   O3   O4
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      C3     4 C2   F1   H31  H32
CONECT      F1     1 C3
CONECT      HO1    1 O1
CONECT      H2     1 C2
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    FPE             17
HETNAM     FPE 3-FLUORO-2-(PHOSPHONOOXY)PROPANOIC ACID
FORMUL      FPE    C3 H6 F1 O6 P1

RESIDUE   FPG     43
CONECT      C9     4 C7   H91  H92  H93
CONECT      C7     4 C9   C6   C8   H7
CONECT      C6     4 C7   C5   H61  H62
CONECT      C8     4 C7   H81  H82  H83
CONECT      C2     4 C1   F    C3   H2
CONECT      C1     4 C2   H11  H12  H13
CONECT      C10    4 C3  H101 H102 H103
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      F      1 C2
CONECT      C3     4 C2   C10  C4   O1
CONECT      O1     2 C3   PA
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    2 PB  HO2B
CONECT      O3B    1 PB
CONECT      O1B    2 PB  HO1B
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H7     1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO1B    1 O1B
END   
HET    FPG             43
HETNAM     FPG (1S)-1-[(1R)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROG
HETNAM   2 FPG EN DIPHOSPHATE
FORMUL      FPG    C10 H23 F1 O7 P2

RESIDUE   FPH     35
CONECT      O12    2 N07  H12
CONECT      N07    3 O12  C01  C13
CONECT      C01    3 N07  C06  C02
CONECT      C06    3 C01  C05  H06
CONECT      C05    3 C06  C04  H05
CONECT      C04    3 C05  N03  H04
CONECT      N03    2 C04  C02
CONECT      C02    3 C01  N03  C08
CONECT      C08    3 C02  C24  C13
CONECT      C24    3 C08  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  F32  C28
CONECT      F32    1 C27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C13    3 N07  C08  C14
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  N17  H18
CONECT      N17    2 C18  C16
CONECT      C16    3 N17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      H12    1 O12
CONECT      H06    1 C06
CONECT      H05    1 C05
CONECT      H04    1 C04
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    FPH             35
HETSYN     FPH 3-(4-FLUOROPHENYL)-1-HYDROXY-2-(PYRIDIN-4-YL)-1H-PYRROL
HETSYN   2 FPH O[3,2-B]PYRIDINE
HETNAM     FPH 3-(4-FLUOROPHENYL)-2-PYRIDIN-4-YL-1H-PYRROLO[3,2-B]PYRI
HETNAM   2 FPH DIN-1-OL
FORMUL      FPH    C18 H12 F1 N3 O1

RESIDUE   FPI     19
CONECT      N      3 C2   C6   C7
CONECT      C2     4 N    C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N    C5   H61  H62
CONECT      C7     3 N    O    H7
CONECT      O      1 C7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
END   
HET    FPI             19
HETNAM     FPI N-FORMYLPIPERIDINE
FORMUL      FPI    C6 H11 N1 O1

RESIDUE   FPN     13
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      F1     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
END   
HET    FPN             13
HETNAM     FPN 4-FLUOROPHENOL
FORMUL      FPN    C6 H5 F1 O1

RESIDUE   FPO      5
CONECT      P      4 O1   O2   O3   F
CONECT      O1     1 P
CONECT      O2     1 P
CONECT      O3     1 P
CONECT      F      1 P
END   
HET    FPO              5
HETNAM     FPO FLUORO-PHOSPHITE ION
FORMUL      FPO    F1 O3 P1 2-

RESIDUE   FPP     52
CONECT      C1     4 O1   C2   H11 H12A
CONECT      O1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    FPP             52
HETNAM     FPP FARNESYL DIPHOSPHATE
FORMUL      FPP    C15 H28 O7 P2

RESIDUE   FPR     21
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    FPR             21
HETNAM     FPR PROPYLBENZENE
FORMUL      FPR    C9 H12

RESIDUE   FPS     52
CONECT      C1     4 S1   C2   H11 H12A
CONECT      S1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C9     4 C8   H91  H92  H93
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      PA     4 S1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
xxCONECT      H3B    1 O3B
END   
HET    FPS             52
HETSYN     FPS FARNESYL THIOPYROPHOSPHATE
HETNAM     FPS S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHY
HETNAM   2 FPS DROGEN THIODIPHOSPHATE
FORMUL      FPS    C15 H28 O6 P2 S1

RESIDUE   FPT     40
CONECT      C1     3 N2   C6   N8
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     2 C4   N7
CONECT      N7     1 C7
CONECT      N8     3 C1   C9   HN8
CONECT      C9     3 N8   S9   N10
CONECT      S9     1 C9
CONECT      N10    3 C9   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  N14  C18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O17
CONECT      C18    3 C13  C17  F18
CONECT      O17    2 C17  CA
CONECT      CA     4 O17  CB   HA1  HA2
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      F18    1 C18
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    FPT             40
HETNAM     FPT N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOME
HETNAM   2 FPT THYL-PYRIDYL]-THIOUREA
FORMUL      FPT    C16 H16 F1 N5 O1 S1

RESIDUE   FPY     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   F5   C6
CONECT      F5     1 C5
CONECT      C6     3 N1   C5   H6
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
END   
HET    FPY             14
HETSYN     FPY 5-FLUORO-4-(S)-HYDROXY-3,4-DIHYDROPYRIMIDINE
HETNAM     FPY (4S)-5-FLUORO-4-HYDROXY-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE
FORMUL      FPY    C4 H5 F1 N2 O2

RESIDUE   FQP     29
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  CM2  N3A
CONECT      CM2    4 C2A  F1   F2   F3
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A H6A1
CONECT      C7A    4 C5A  O1  H7A1 H7A2
CONECT      O2     2 P1  HO21
CONECT      P1     4 O2   O1   O3   O
CONECT      O1     2 C7A  P1
CONECT      O3     1 P1
CONECT      O      2 P1   P2
CONECT      P2     4 O    O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     2 P2  HO51
CONECT      O6     2 P2  HO61
CONECT      F1     1 CM2
CONECT      F2     1 CM2
CONECT      F3     1 CM2
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
CONECT     H6A1    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
xxCONECT     HO21    1 O2
xxCONECT     HO51    1 O5
xxCONECT     HO61    1 O6
END   
HET    FQP             29
HETNAM     FQP 4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYR
HETNAM   2 FQP OPHOSPHATE
FORMUL      FQP    C6 H8 F3 N3 O7 P2

RESIDUE   FR0     40
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   C3   C6
CONECT      C3     3 C2   N4   C9
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N1   N4   N10
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C3   C8   H9
CONECT      N10    3 C5   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    3 C11  S15  C18
CONECT      S15    2 C12  C16
CONECT      C16    3 S15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C16  N20  C23
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  S22  N26
CONECT      S22    2 C21  C23
CONECT      C23    3 C19  S22  H23
CONECT      N26    2 C21  C27
CONECT      C27    3 N26  N28  N29
CONECT      N28    3 C27 H281 H282
CONECT      N29    3 C27 H291 H292
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT     H291    1 N29
CONECT     H292    1 N29
END   
HET    FR0             40
HETSYN     FR0 FR117016
HETNAM     FR0 N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2-THIENYL
HETNAM   2 FR0 )-1,3-THIAZOL-2-YL)GUANIDINE
FORMUL      FR0    C16 H15 N7 S2

RESIDUE   FR1     73
CONECT      C1     3 C2   C9   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   N5   O6
CONECT      N5     3 C4   C37  HN5
CONECT      O6     1 C4
CONECT      C7     3 C3   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C14  C17  H13
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    3 C13  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C23
CONECT      C20    4 N19  C21  C24  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 N19  C22 H231 H232
CONECT      C24    3 C20  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H26
CONECT      C27    4 N26  C28  C31  H27
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      C31    3 C27  O32  C33
CONECT      O32    1 C31
CONECT      C33    4 C31  F34  F35  F36
CONECT      F34    1 C33
CONECT      F35    1 C33
CONECT      F36    1 C33
CONECT      C37    4 N5   C38 H371 H372
CONECT      C38    3 C37  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38  H40
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HN5    1 N5
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H371    1 C37
CONECT     H372    1 C37
xxCONECT      H40    1 O40
END   
HET    FR1             73
HETNAM     FR1 2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL
HETNAM   2 FR1 -2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2
HETNAM   3 FR1 -METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID
FORMUL      FR1    C26 H33 F3 N4 O7

RESIDUE   FR2     36
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  HO
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C22    3 C19  C25  C29
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C22  C28  H29
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HO     1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    FR2             36
HETSYN     FR2 FR221647
HETNAM     FR2 1-((1R)-1-(HYDROXYMETHYL)-3-PHENYLPROPYL)-1H-IMIDAZOLE-
HETNAM   2 FR2 4-CARBOXAMIDE
FORMUL      FR2    C14 H17 N3 O2

RESIDUE   FR3     42
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C22    3 C19  C25  C29
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C2
CONECT      C29    3 C22  C28  C4
CONECT      C2     3 C28  C6   H2
CONECT      C4     3 C29  C7   H4
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C4   C6   H7
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    FR3             42
HETSYN     FR3 FR230513
HETNAM     FR3 1-((1R)-1-(HYDROXYMETHYL)-3-(1-NAPHTHYL)PROPYL)-1H-IMID
HETNAM   2 FR3 AZOLE-4-CARBOXAMIDE
FORMUL      FR3    C18 H19 N3 O2

RESIDUE   FR4     60
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  N22 H191 H192
CONECT      N22    3 C19  C27  C30
CONECT      C27    3 N22  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 N22  C29  C34
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N1
CONECT      C34    3 C30  C33  H34
CONECT      N1     3 C33  C2   HN1
CONECT      C2     3 N1   O1   C4
CONECT      O1     1 C2
CONECT      C4     4 C2   C6   H41  H42
CONECT      C6     4 C4   C11  H61  H62
CONECT      C7     3 C11  C15  H7
CONECT      C11    3 C6   C7   C9
CONECT      C9     3 C11  C12  H9
CONECT      C12    3 C9   C10  H12
CONECT      C10    3 C12  C15  H10
CONECT      C15    3 C7   C10  H2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H2     1 C15
END   
HET    FR4             60
HETSYN     FR4 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPYL)AMINO]-
HETSYN   2 FR4 1H-INDOL-1-YL}-1H-IMIDAZOLE-4-CARBOXAMIDE, FR233624
HETNAM     FR4 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMIN
HETNAM   2 FR4 O]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR4    C25 H27 N5 O3

RESIDUE   FR5     66
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14 H15O
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  N22 H191 H192
CONECT      N22    3 C19  C27  C30
CONECT      C27    3 N22  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 N22  C29  C34
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N1
CONECT      C34    3 C30  C33  H34
CONECT      N1     3 C33  C2   HN1
CONECT      C2     3 N1   O1   C4
CONECT      O1     1 C2
CONECT      C4     4 C2   C6   H41  H42
CONECT      C6     4 C4   C12  H61  H62
CONECT      C9     3 C15  C17  H9
CONECT      C15    3 C9   C10  H15
CONECT      C10    3 C15  C16  N11
CONECT      C16    3 C10  C11  N13
CONECT      C11    3 C16  C17  H11
CONECT      C17    3 C9   C11  H17
CONECT      N11    2 C10  C12
CONECT      C12    3 C6   N11  N13
CONECT      N13    3 C16  C12  C7
CONECT      C7     4 N13  H71  H72  H73
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H15O    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    FR5             66
HETSYN     FR5 FR235999
HETNAM     FR5 1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMI
HETNAM   2 FR5 DAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IM
HETNAM   3 FR5 IDAZOLE-4-CARBOXAMIDE
FORMUL      FR5    C27 H29 N7 O3

RESIDUE   FR6     45
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15  C9   H14
CONECT      O15    2 C14  HO
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C22    3 C19  C25  C29
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C2
CONECT      C29    3 C22  C28  C4
CONECT      C2     3 C28  C6   H2
CONECT      C4     3 C29  C7   H4
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C4   C6   H7
CONECT      C9     4 C14  H91  H92  H93
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HO     1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    FR6             45
HETSYN     FR6 FR233623
HETNAM     FR6 1-{(1R,2S)-2-HYDROXY-1-[2-(1-NAPHTHYL)ETHYL]PROPYL}-1H-
HETNAM   2 FR6 IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR6    C19 H21 N3 O2

RESIDUE   FR7     39
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15  C9   H14
CONECT      O15    2 C14  HO
CONECT      C18    4 C13  C2  H181 H182
CONECT      C2     4 C18  C22  H21  H22
CONECT      C22    3 C2   C25  C29
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  CL1
CONECT      C29    3 C22  C28  CL2
CONECT      CL1    1 C28
CONECT      CL2    1 C29
CONECT      C9     4 C14  H91  H92  H93
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HO     1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    FR7             39
HETSYN     FR7 FR239087
HETNAM     FR7 1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPR
HETNAM   2 FR7 OPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR7    C15 H17 Cl2 N3 O2

RESIDUE   FR8     66
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  N22 H191 H192
CONECT      N22    3 C19  C27  C30
CONECT      C27    3 N22  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 N22  C29  C34
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N1
CONECT      C34    3 C30  C33  H34
CONECT      N1     3 C33  C2   HN1
CONECT      C2     3 N1   O1   C4
CONECT      O1     1 C2
CONECT      C4     4 C2   C6   H41  H42
CONECT      C6     4 C4   C16  H61  H62
CONECT      C7     3 C11  C15  H7
CONECT      C11    3 C7   C9   C17
CONECT      C9     3 C11  C12  H9
CONECT      C12    3 C9   C10  H12
CONECT      C10    3 C12  C15  H10
CONECT      C15    3 C7   C10  H2
CONECT      C16    4 C6   C17 H161 H162
CONECT      C17    4 C11  C16 H171 H172
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H2     1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    FR8             66
HETSYN     FR8 FR235380
HETNAM     FR8 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMIN
HETNAM   2 FR8 O]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR8    C27 H31 N5 O3

RESIDUE   FR9     59
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  N22 H191 H192
CONECT      N22    3 C19  C27  C30
CONECT      C27    3 N22  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 N22  C29  C34
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N1
CONECT      C34    3 C30  C33  H34
CONECT      N1     3 C33  C2   HN1
CONECT      C2     3 N1   O1   N3
CONECT      O1     1 C2
CONECT      N3     3 C2   C6   HN3
CONECT      C6     4 N3   C11  H61  H62
CONECT      C7     3 C11  C15  H7
CONECT      C11    3 C6   C7   C9
CONECT      C9     3 C11  C12  H9
CONECT      C12    3 C9   C10  H12
CONECT      C10    3 C12  C15  H10
CONECT      C15    3 C7   C10  H2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H2     1 C15
END   
HET    FR9             59
HETSYN     FR9 FR236913
HETNAM     FR9 1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-1-
HETNAM   2 FR9 YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR9    C24 H26 N6 O3

RESIDUE   FRA     54
CONECT      C22    4 C1  H221 H222 H223
CONECT      C1     3 C22  O3   N1
CONECT      O3     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   N5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      N5     3 C5   C11  C8
CONECT      C11    3 N5   C10  O11
CONECT      C10    4 C11  C9   C12  H10
CONECT      C9     4 C10  C8   C15  H9
CONECT      C8     3 N5   C9   O8
CONECT      O11    1 C11
CONECT      O8     1 C8
CONECT      C12    4 C10  C17  C13  H12
CONECT      C17    4 C12  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C14    4 C13  C15 H141 H142
CONECT      C13    4 C12  C14 H131 H132
CONECT      C15    4 C9   C16  C14  N15
CONECT      N15    3 C15  C18  HN5
CONECT      C18    3 N15  O18  O19
CONECT      O18    1 C18
CONECT      O19    2 C18  C19
CONECT      C19    4 O19  C20 H191 H192
CONECT      C20    3 C19  O20  O21
CONECT      O20    1 C20
CONECT      O21    2 C20  HO1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN5    1 N15
CONECT     H191    1 C19
CONECT     H192    1 C19
xxCONECT      HO1    1 O21
END   
HET    FRA             54
HETNAM     FRA [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.
HETNAM   2 FRA 2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID
FORMUL      FRA    C21 H23 N3 O7

RESIDUE   FRB     69
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   N4
CONECT      N3     3 C2  HN31 HN32
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   C12  H5
CONECT      C6     4 C5   C7   C11  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C6   C10 H111 H112
CONECT      C12    3 C5   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H14
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    3 C15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C23
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C23    4 N18  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C20  C22  C24  H21
CONECT      C24    3 C21  N25  C28
CONECT      N25    3 C24  N26  H25
CONECT      N26    2 N25  C27
CONECT      C28    3 C24  C27  H28
CONECT      C27    3 N26  C28  C29
CONECT      C29    3 C27  C34  C30
CONECT      C34    3 C29 CL36  C33
CONECT     CL36    1 C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C34  C32 CL35
CONECT     CL35    1 C33
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT      H25    1 N25
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    FRB             69
HETSYN     FRB SP2456
HETNAM     FRB 2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZO
HETNAM   2 FRB L-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAM
HETNAM   3 FRB IDE
FORMUL      FRB    C25 H33 Cl2 N7 O2

RESIDUE   FRC     46
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15  C9   H14
CONECT      O15    2 C14  HO
CONECT      C18    4 C13  C2  H181 H182
CONECT      C2     4 C18  O1   H21  H22
CONECT      C9     4 C14  H91  H92  H93
CONECT      O1     2 C2   C19
CONECT      C11    3 C17  C6   H11
CONECT      C17    3 C11  C12  H17
CONECT      C12    3 C17  C4   C7
CONECT      C4     3 C12  C15  C10
CONECT      C15    3 C4   C6   H15
CONECT      C6     3 C11  C15  H6
CONECT      C7     3 C12  C16  H7
CONECT      C16    3 C7   C19  H16
CONECT      C19    3 O1   C16  C10
CONECT      C10    3 C4   C19  H10
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HO     1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H16    1 C16
CONECT      H10    1 C10
END   
HET    FRC             46
HETSYN     FRC FR247581
HETNAM     FRC 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-
HETNAM   2 FRC 1H-IMIDAZONE-4-CARBOXAMIDE
FORMUL      FRC    C19 H21 N3 O3

RESIDUE   FRD     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   HC1  HC2  HC3
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    FRD             23
HETNAM     FRD 1-PHENYL-2-AMINOPROPANE
FORMUL      FRD    C9 H13 N1

RESIDUE   FRE    106
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H4
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H3
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H2
CONECT      C3B    4 C2B  O3B  C4B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    2 P3B  HO7
CONECT      O8A    2 P3B  HO8
CONECT      O9A    1 P3B
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP  H11  H12  H13
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C9
CONECT      C1     3 C2   C6   O12
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   H6
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O13
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 S1P  C8   O10
CONECT      O10    1 C9
CONECT      O11    2 C2  H111
CONECT      O12    2 C1  H112
CONECT      O13    2 C6   C13
CONECT      C13    4 O13 H131 H132 H133
CONECT      H4     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H3     1 C8A
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H2     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO7    1 O7A
xxCONECT      HO8    1 O8A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT      H11    1 CDP
CONECT      H12    1 CDP
CONECT      H13    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      H1     1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H6     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 O11
CONECT     H112    1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    FRE            106
HETNAM     FRE FERULOYL COENZYME A
FORMUL      FRE    C31 H44 N7 O20 P3 S1

RESIDUE   FRF     44
CONECT      N      3 C1A  HN1  HN2
CONECT      C1A    4 N    CT   CB   H1A
CONECT      CT     4 C1A  N1  HTC1 HTC2
CONECT      CB     4 C1A  CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 CT   C2A  H1
CONECT      C2A    4 N1   CT1  CB1  H2A
CONECT      CT1    3 C2A  O    OXT
CONECT      O      1 CT1
CONECT      CB1    4 C2A  CG1 HB11 HB12
CONECT      CG1    3 CB1  CD3  CD4
CONECT      CD3    3 CG1  CE3  HD3
CONECT      CD4    3 CG1  CE4  HD4
CONECT      CE3    3 CD3  CZ1  HE3
CONECT      CE4    3 CD4  CZ1  HE4
CONECT      CZ1    3 CE3  CE4  HZ1
CONECT      OXT    2 CT1  HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1A    1 C1A
CONECT     HTC1    1 CT
CONECT     HTC2    1 CT
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      H2A    1 C2A
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HZ1    1 CZ1
xxCONECT      HXT    1 OXT
END   
HET    FRF             44
HETNAM     FRF PHE-REDUCED-PHE
FORMUL      FRF    C18 H22 N2 O2

RESIDUE   FRG     63
CONECT      N33    2 C31  H33
CONECT      C31    3 N33  N32  N29
CONECT      N32    3 C31 H321 H322
CONECT      N29    3 C31  C30  C28
CONECT      C30    4 N29  C24 H301 H302
CONECT      C28    4 N29  C27 H281 H282
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C24 H261 H262
CONECT      C24    4 C30  C26  C23  H24
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    3 C23  O25  N21
CONECT      O25    1 C22
CONECT      N21    3 C22  C16  H21
CONECT      C16    4 N21  C17  C15  H16
CONECT      C17    3 C16  O19  O18
CONECT      O19    1 C17
CONECT      O18    2 C17  C20
CONECT      C20    4 O18 H201 H202 H203
CONECT      C15    4 C16  C12 H151 H152
CONECT      C12    3 C15  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  C8
CONECT      C8     2 C9   C7
CONECT      C7     2 C8   C4
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H33    1 N33
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H21    1 N21
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    FRG             63
HETSYN     FRG (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHY
HETSYN   2 FRG L]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER
HETNAM     FRG 2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-P
HETNAM   2 FRG HENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER
FORMUL      FRG    C26 H30 N4 O3

RESIDUE   FRH     82
CONECT      O45    1 C26
CONECT      C26    3 O45  C25  N2
CONECT      C25    4 C26  C32  N5   H25
CONECT      C32    4 C25  C36 H321 H322
CONECT      C36    4 C32  C38  C37  H36
CONECT      C38    4 C36 H381 H382 H383
CONECT      C37    4 C36 H371 H372 H373
CONECT      N5     3 C25  C17  HN5
CONECT      C17    3 N5   N4   N1
CONECT      N4     3 C17 HN41 HN42
CONECT      N1     2 C17  HN1
CONECT      N2     3 C26  C28  HN2
CONECT      C28    4 N2   C14 H281 H282
CONECT      C14    3 C28  O44  N6
CONECT      O44    1 C14
CONECT      N6     3 C14  C22  C29
CONECT      C22    4 N6   C15 H221 H222
CONECT      C15    4 C22  C19 H151 H152
CONECT      C19    4 C15  C27  C23  H19
CONECT      C27    4 C19  C29 H271 H272
CONECT      C29    4 N6   C27 H291 H292
CONECT      C23    3 C19  C11  N3
CONECT      C11    3 C23  C13  H11
CONECT      C13    3 C11  N7   C24
CONECT      N7     2 C13  N3
CONECT      N3     3 C23  N7   C34
CONECT      C34    4 N3  H341 H342 H343
CONECT      C24    3 C13  C10  C21
CONECT      C10    3 C24  C33  H10
CONECT      C21    3 C24  CL8  C16
CONECT      CL8    1 C21
CONECT      C16    3 C21  CL9  C30
CONECT      CL9    1 C16
CONECT      C30    3 C16  C33  O43
CONECT      C33    3 C10  C30  H33
CONECT      O43    2 C30  C35
CONECT      C35    4 O43  C18 H351 H352
CONECT      C18    3 C35  C39  O42
CONECT      C39    3 C18  C12  H39
CONECT      O42    2 C18  C31
CONECT      C31    3 O42  C12  C20
CONECT      C12    3 C39  C31  H12
CONECT      C20    3 C31  O40  O41
CONECT      O40    2 C20  H40
CONECT      O41    1 C20
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      HN5    1 N5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H11    1 C11
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H10    1 C10
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H39    1 C39
CONECT      H12    1 C12
xxCONECT      H40    1 O40
END   
HET    FRH             82
HETNAM     FRH 5-[2,3-DICHLORO-4-(5-{1-[2-(2-GUANIDINO-4-METHYL-PENTAN
HETNAM   2 FRH OYLAMINO)-ACETYL]-PIPERIDIN-4-YL}-1-METHYL-1H-PYRAZOL-3
HETNAM   3 FRH -YL)-PHENOXYMETHYL]-FURAN-2-CARBOXYLIC ACID
FORMUL      FRH    C30 H37 Cl2 N7 O6

RESIDUE   FRI     89
CONECT      O47    1 C30
CONECT      C30    3 O47  C29  N2
CONECT      C29    4 C30  N3  H291 H292
CONECT      N3     3 C29  C27  HN3
CONECT      C27    3 N3   O46  C26
CONECT      O46    1 C27
CONECT      C26    4 C27  C41  N7   H26
CONECT      C41    4 C26  C32 H411 H412
CONECT      C32    4 C41  C37  C36  H32
CONECT      C37    4 C32 H371 H372 H373
CONECT      C36    4 C32 H361 H362 H363
CONECT      N7     3 C26  C24  HN7
CONECT      C24    3 N7   N5   N4
CONECT      N5     2 C24  HN5
CONECT      N4     3 C24 HN41 HN42
CONECT      N2     3 C30  C31  C43
CONECT      C31    4 N2   C39 H311 H312
CONECT      C39    4 C31  C19 H391 H392
CONECT      C19    4 C39  C21  C23  H19
CONECT      C21    4 C19  C43 H211 H212
CONECT      C43    4 N2   C21 H431 H432
CONECT      C23    3 C19  N8   C13
CONECT      N8     3 C23  C38  N6
CONECT      C38    4 N8  H381 H382 H383
CONECT      N6     2 N8   C14
CONECT      C13    3 C23  C14  H13
CONECT      C14    3 N6   C13  C11
CONECT      C11    3 C14  C15  C34
CONECT      C15    3 C11  C17  H15
CONECT      C17    3 C15  C20  H17
CONECT      C20    3 C17  C33  O45
CONECT      C33    3 C20  C34  CL9
CONECT      C34    3 C11  C33 CL10
CONECT     CL10    1 C34
CONECT      CL9    1 C33
CONECT      O45    2 C20  C40
CONECT      C40    4 O45  C22 H401 H402
CONECT      C22    3 C40  C28  C16
CONECT      C28    3 C22  C25  H28
CONECT      C25    3 C28  C35  H25
CONECT      C35    3 C25  C18  N1
CONECT      C18    3 C35  C16  H18
CONECT      C16    3 C22  C18  H16
CONECT      N1     3 C35  C12  HN1
CONECT      C12    3 N1   O44  C42
CONECT      O44    1 C12
CONECT      C42    4 C12 H421 H422 H423
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN3    1 N3
CONECT      H26    1 C26
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H32    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      HN7    1 N7
CONECT      HN5    1 N5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      HN1    1 N1
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    FRI             89
HETSYN     FRI SP4160
HETNAM     FRI 2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4-ACET
HETNAM   2 FRI YLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL-2H-PYR
HETNAM   3 FRI AZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE
FORMUL      FRI    C33 H42 Cl2 N8 O4

RESIDUE   FRJ     60
CONECT      O36    1 S33
CONECT      S33    4 O36  O35  N34  C30
CONECT      O35    1 S33
CONECT      N34    3 S33  C37  H34
CONECT      C37    3 N34  N38  S41
CONECT      N38    2 C37  C39
CONECT      C39    3 N38  C40  H39
CONECT      C40    3 C39  S41  H40
CONECT      S41    2 C37  C40
CONECT      C30    3 S33  C31  C29
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C27  H32
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C32  C28  N16
CONECT      N16    3 C27  S15  H16
CONECT      S15    4 N16  O17  O18  C2
CONECT      O17    1 S15
CONECT      O18    1 S15
CONECT      C2     3 S15  C1   C3
CONECT      C1     3 C2   C4   H1
CONECT      C3     3 C2   C6   H3
CONECT      C6     3 C3   O7   C5
CONECT      O7     2 C6   C8
CONECT      C5     3 C6   C4   C9
CONECT      C4     3 C1   C5   H4
CONECT      C9     3 C5   C8   C10
CONECT      C8     3 O7   C9   C13
CONECT      C13    4 C8   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C10    3 C9   O12  C11
CONECT      O12    1 C10
CONECT      C11    3 C10  C19  C23
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19 BR26  C21
CONECT     BR26    1 C20
CONECT      C21    3 C20  O25  C22
CONECT      O25    2 C21  H25
CONECT      C22    3 C21  C23 BR24
CONECT      C23    3 C11  C22  H23
CONECT     BR24    1 C22
CONECT      H34    1 N34
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H16    1 N16
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H19    1 C19
CONECT      H25    1 O25
CONECT      H23    1 C23
END   
HET    FRJ             60
HETNAM     FRJ 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-
HETNAM   2 FRJ SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE
FORMUL      FRJ    C26 H19 Br2 N3 O7 S3

RESIDUE   FRK     49
CONECT      C1     3 S2   N5   N7
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   N5   C21
CONECT      N5     2 C1   C4
CONECT      C6     3 C3   C31  C35
CONECT      N7     3 C1   C8   HN7
CONECT      C8     3 N7   C9   O10
CONECT      C9     4 C8   C11  H91  H92
CONECT      O10    1 C8
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C15 H121 H122
CONECT      C15    4 C12  C18 H151 H152
CONECT      C18    4 C15 H181 H182 H183
CONECT      C21    3 C4   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  O40
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C31    3 C6   C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  O41
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C6   C34  H35
CONECT      O40    2 C24  H40
CONECT      O41    2 C33  H41
CONECT      HN7    1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H40    1 O40
CONECT      H41    1 O41
END   
HET    FRK             49
HETSYN     FRK FR104783
HETNAM     FRK N-[4,5-BIS(4-HYDROXYPHENYL)-1,3-THIAZOL-2-YL]HEXANAMIDE
FORMUL      FRK    C21 H22 N2 O3 S1

RESIDUE   FRL     51
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL7
CONECT      CL7    1 C6
CONECT      C8     3 C3   N9   O12
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  C13
CONECT      C11    3 C10  O12  C16
CONECT      O12    2 C8   C11
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  N22  H19
CONECT      C20    4 C19  O21  C23  H20
CONECT      O21    2 C20  H21
CONECT      N22    3 C19  C24  C27
CONECT      C23    4 C20 H231 H232 H233
CONECT      C24    3 N22  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  C28
CONECT      C27    3 N22  C26  H27
CONECT      C28    3 C26  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28 H301 H302
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 O21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    FRL             51
HETSYN     FRL FR266364
HETNAM     FRL 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL
HETNAM   2 FRL ]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FRL    C22 H21 Cl1 N4 O3

RESIDUE   FRM     52
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N10    2 C3   C11
CONECT      C11    3 N10  N12  C17
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 C4   N12  O14
CONECT      O14    1 C13
CONECT      C17    4 C11  C20 H171 H172
CONECT      C20    4 C17  C23 H201 H202
CONECT      C23    4 C20  N26 H231 H232
CONECT      N26    3 C23  C29  C33
CONECT      C29    4 N26  C30 H291 H292
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C40
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N26  C32 H331 H332
CONECT      C40    3 C31  C42  C46
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  F1
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C40  C45  H46
CONECT      C7     4 C2   H71  H72  H73
CONECT      F1     1 C44
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 N12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    FRM             52
HETNAM     FRM 2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PR
HETNAM   2 FRM OPYL}-8-METHYL-4(3H)-QUINAZOLINONE
FORMUL      FRM    C23 H24 F1 N3 O1

RESIDUE   FRN    171
CONECT      N      4 CA  HN1A HN2A HN3A
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N1     3 C    C1   HN1
CONECT      C1     4 N1   C11  C21  H1
CONECT      C11    3 C1   O3   N2
CONECT      O3     1 C11
CONECT      C21    4 C1   O12  C31  H21
CONECT      O12    2 C21  C35
CONECT      C31    4 C21 H311 H312 H313
CONECT      N2     3 C11  C2   HN2
CONECT      C2     4 N2   C12  C22  H4
CONECT      C12    3 C2   O4   N3
CONECT      O4     1 C12
CONECT      C22    4 C2   CG  H221 H222
CONECT      CG     4 C22  CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N3     3 C12  C3   HN3
CONECT      C3     4 N3   C13  C23  H3
CONECT      C13    3 C3   O5   N4
CONECT      O5     1 C13
CONECT      C23    4 C3   C32 H231 H232
CONECT      C32    4 C23  CD  H321 H322
CONECT      CD     4 C32  CE   HD1  HD2
CONECT      CE     4 CD   NZ  HE1A HE2A
CONECT      NZ     3 CE   C20  HNZ
CONECT      N4     3 C13  C4   HN4
CONECT      C4     4 N4   C14  C24  H5
CONECT      C14    3 C4   O6   N5
CONECT      O6     1 C14
CONECT      C24    4 C4   C33 H241 H242
CONECT      C33    3 C24  C38  C40
CONECT      C38    3 C33  CE1  H38
CONECT      C40    3 C33  CE2  H40
CONECT      CE1    3 C38  CZ   H11
CONECT      CE2    3 C40  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N5     3 C14  C5   C42
CONECT      C5     4 N5   C15  C25  H12
CONECT      C15    3 C5   O7   N6
CONECT      O7     1 C15
CONECT      C25    4 C5   C34 H251 H252
CONECT      C34    4 C25  C42 H341 H342
CONECT      C42    4 N5   C34 H421 H422
CONECT      N6     3 C15  C6   HN6
CONECT      C6     4 N6   C16  C26  H6
CONECT      C16    3 C6   O8   N7
CONECT      O8     1 C16
CONECT      C26    4 C6   OG  H261 H262
CONECT      OG     2 C26  C37
CONECT      N7     3 C16  C7   HN7
CONECT      C7     4 N7   C17  C27  H7
CONECT      C17    3 C7   O9   N8
CONECT      O9     1 C17
CONECT      C27    4 C7   C35 H271 H272
CONECT      C35    3 O12  C27  OD1
CONECT      OD1    1 C35
CONECT      N8     3 C17  C8   HN8
CONECT      C8     4 N8   C18  C28  H8
CONECT      C18    3 C8   O10  N9
CONECT      O10    1 C18
CONECT      C28    4 C8   C36 H281 H282
CONECT      C36    3 C28  C39  C41
CONECT      C39    3 C36  NE1  H39
CONECT      C41    3 C36  C43  CE3
CONECT      NE1    3 C39  C43  HE1
CONECT      C43    3 C41  NE1  CZ2
CONECT      CE3    3 C41  CZ3  HE3
CONECT      CZ2    3 C43  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      N9     3 C18  C9   HN9
CONECT      C9     4 N9   C19  C29  H9
CONECT      C19    3 C9   O11  N10
CONECT      O11    1 C19
CONECT      C29    4 C9   C37 H291 H292
CONECT      C37    3 OG   C29  OD2
CONECT      OD2    1 C37
CONECT      N10    3 C19  C10  H10
CONECT      C10    4 N10  C30  C44  H2
CONECT      C20    3 NZ   O13  C44
CONECT      O13    1 C20
CONECT      C30    3 C10  O1   O2
CONECT      O1     2 C30  HO1
CONECT      O2     1 C30
CONECT      C44    4 C10  C20 H441 H442
CONECT     HN1A    1 N
CONECT     HN2A    1 N
CONECT     HN3A    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H21    1 C21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      HN2    1 N2
CONECT      H4     1 C2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN3    1 N3
CONECT      H3     1 C3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT     HE1A    1 CE
CONECT     HE2A    1 CE
CONECT      HNZ    1 NZ
CONECT      HN4    1 N4
CONECT      H5     1 C4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT      H11    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H12    1 C5
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      HN6    1 N6
CONECT      H6     1 C6
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HN7    1 N7
CONECT      H7     1 C7
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HN8    1 N8
CONECT      H8     1 C8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H39    1 C39
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HN9    1 N9
CONECT      H9     1 C9
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H10    1 N10
CONECT      H2     1 C10
CONECT      HO1    1 O1
CONECT     H441    1 C44
CONECT     H442    1 C44
END   
HET    FRN            171
HETNAM     FRN 24-(2-AMINO-3-HYDROXYBUTANOYLAMINO)-32-(INDOL-2-YLMETHY
HETNAM   2 FRN L)-25-METHYL-21-(2-METHYLPROPYL)-3,8,14,17,20,23,27,30,
HETNAM   3 FRN 33,35,39, 45-DODECAOXO-15-BENZYL-4,26-DIOXA-7,13,16,19,
HETNAM   4 FRN 22,31,34,36,40,46-DECAAZATETRACYCLO[16.16.10.2<6,29>.0<
HETNAM   5 FRN 9,13>]HEXATETRACONTANE-37-CARBOXYLIC ACID
FORMUL      FRN    C60 H80 N13 O18 1+

RESIDUE   FRO     33
CONECT      C8     4 C9   C7   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C7
CONECT      C7     4 C8   O11  C5   H7
CONECT      C5     3 C7   S6   C4
CONECT      S6     2 C5   C2
CONECT      C4     3 C5   C12  N3
CONECT      C12    3 C4   O13  O14
CONECT      O13    1 C12
CONECT      O14    1 C12
CONECT      N3     3 C4   C2   C15
CONECT      C2     4 S6   N3   C1   H2
CONECT      C1     4 C2   C15  C17  H1
CONECT      C15    3 N3   C1   O16
CONECT      O16    1 C15
CONECT      C17    4 C1   C18  O19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    2 C17  H19
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 O19
END   
HET    FRO             33
HETSYN     FRO FAROM
HETNAM     FRO (5R,6S)-6-[(1R)-1-HYDROXYETHYL]-7-OXO-3-[(2R)-TETRAHYDR
HETNAM   2 FRO OFURAN-2-YL]-4-THIA-1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CAR
HETNAM   3 FRO BOXYLATE
FORMUL      FRO    C12 H14 N1 O5 S1 1-

RESIDUE   FRP     82
CONECT      C31    3 C30  C32  H31
CONECT      C30    3 C31  C29  H30
CONECT      C28    3 C33  C29  H28
CONECT      C27    3 C26  C22  H27
CONECT      C26    3 C27  C25  N3
CONECT      C24    3 C23  C25  H24
CONECT      C23    3 C24  C22  F1
CONECT      C22    3 C27  C23  H22
CONECT      C16    4 C15  C18  N4   H16
CONECT      C17    4 C15  C32 H171 H172
CONECT      C20    3 N3   O3   C19
CONECT      C15    4 C16  C17  N2   H15
CONECT      C12    3 C5   N2   O2
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C10 H141 H142 H143
CONECT      C11    4 C13  C8  H111 H112
CONECT      C10    4 C14  C9  H101 H102
CONECT      C9     4 C10  N1   H91  H92
CONECT      C8     4 C11  N1   H81  H82
CONECT      C7     3 C3   O1   N1
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C12  C4   C6
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C7   C4   C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      F1     1 C23
CONECT      C25    3 C26  C24  H25
CONECT      N3     3 C26  C20  HN3
CONECT      O3     1 C20
CONECT      C19    4 C20  C21  C18  H19
CONECT      C21    4 C19 H211 H212 H213
CONECT      C18    4 C16  C19 H181 H182
CONECT      N4     3 C16 HN41 HN42
CONECT      C32    3 C31  C17  C33
CONECT      C33    3 C28  C32  H33
CONECT      C29    3 C30  C28  H29
CONECT      N2     3 C15  C12  HN2
CONECT      O2     1 C12
CONECT      O1     1 C7
CONECT      N1     3 C9   C8   C7
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H15    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H25    1 C25
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H33    1 C33
CONECT      H29    1 C29
CONECT      HN2    1 N2
END   
HET    FRP             82
HETNAM     FRP N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL
HETNAM   2 FRP -6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE
FORMUL      FRP    C33 H41 F1 N4 O3

RESIDUE   FRQ     53
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   F53
CONECT      C6     3 C1   C5   H6
CONECT      N10    3 C3   C11  C16
CONECT      C11    3 N10  N12  O15
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 C4   N12  O14
CONECT      O14    1 C13
CONECT      O15    1 C11
CONECT      C16    4 N10  C17 H161 H162
CONECT      C17    4 C16  C20 H171 H172
CONECT      C20    4 C17  C23 H201 H202
CONECT      C23    4 C20  N26 H231 H232
CONECT      N26    3 C23  C29  C33
CONECT      C29    4 N26  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  C32  C40
CONECT      C32    3 C31  C33  H32
CONECT      C33    4 N26  C32 H331 H332
CONECT      C40    3 C31  C42  C46
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C40  C45  H46
CONECT      F53    1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H12    1 N12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
END   
HET    FRQ             53
HETNAM     FRQ 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUT
HETNAM   2 FRQ YL]QUINAZOLINE-2,4(1H,3H)-DIONE
FORMUL      FRQ    C23 H24 F1 N3 O2

RESIDUE   FRU     24
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   O5
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C2   C5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    FRU             24
HETNAM     FRU FRUCTOSE
FORMUL      FRU    C6 H12 O6

RESIDUE   FRX     49
CONECT      O26    1 C22
CONECT      C22    3 O26  N22  C21
CONECT      N22    3 C22  C24 HN22
CONECT      C24    4 N22  C25 H241 H242
CONECT      C25    4 C24  O25 H251 H252
CONECT      O25    2 C25 HO25
CONECT      C21    4 C22  N17 H211 H212
CONECT      N17    3 C21  C19  C17
CONECT      C19    3 N17  O19  C13
CONECT      O19    1 C19
CONECT      C17    3 N17  C31  C16
CONECT      C31    3 C17  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C16    3 C17  C28  C15
CONECT      C28    3 C29  C16  H28
CONECT      C15    4 C16  C13 H151 H152
CONECT      C13    4 C19  C15  N11  H13
CONECT      N11    3 C13  C11 HN11
CONECT      C11    3 N11  O13  C7
CONECT      O13    1 C11
CONECT      C7     3 C11  N8   C6
CONECT      N8     3 C7   C3   HN8
CONECT      C3     3 N8   C4   S2
CONECT      C4     3 C3   C6   C5
CONECT      C6     3 C7   C4   H6
CONECT      C5     3 C4   C1   H5
CONECT      S2     2 C3   C1
CONECT      C1     3 C5   S2   CL
CONECT      CL     1 C1
CONECT     HN22    1 N22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HO25    1 O25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H13    1 C13
CONECT     HN11    1 N11
CONECT      HN8    1 N8
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    FRX             49
HETNAM     FRX (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-
HETNAM   2 FRX 2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]
HETNAM   3 FRX PYRROLE-5-CARBOXAMIDE
FORMUL      FRX    C20 H19 Cl1 N4 O4 S1

RESIDUE   FRY     42
CONECT      C1     4 C5   S2   CL   H1
CONECT      C7     3 C6   C10  N8
CONECT      C6     3 C7   C4   H6
CONECT      C5     3 C1   C4   H5
CONECT      C4     3 C6   C5   C3
CONECT      C3     3 C4   N8   S2
CONECT      C10    3 C7   N11  O13
CONECT      C12    4 C14  C18  N11  H12
CONECT      C16    3 C15  N17  C24
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    3 C16  C14  C27
CONECT      C18    3 C12  O19  N17
CONECT      O19    1 C18
CONECT      C20    4 C21  N17 H201 H202
CONECT      O22    1 C21
CONECT      C21    3 C20  O22  N23
CONECT      N23    3 C21 H231 H232
CONECT      N17    3 C16  C18  C20
CONECT      C24    3 C16  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C15  C26  H27
CONECT      N11    3 C10  C12 HN11
CONECT      O13    1 C10
CONECT      N8     2 C7   C3
CONECT      S2     2 C1   C3
CONECT      CL     1 C1
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN11    1 N11
END   
HET    FRY             42
HETNAM     FRY (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRA
HETNAM   2 FRY HYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-
HETNAM   3 FRY CARBOXAMIDE
FORMUL      FRY    C18 H15 Cl1 N4 O3 S1

RESIDUE   FRZ     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   N7
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 N3   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C22  N26
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C22    3 C10  C23  H22
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  N25  N29
CONECT      N25    2 C24  N26
CONECT      N26    2 C10  N25
CONECT      C27    3 C23  N28  N30
CONECT      N28    2 C27  N29
CONECT      N29    3 C24  N28  H29
CONECT      N30    3 C27 H301 H302
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    FRZ             38
HETSYN     FRZ FR180204
HETNAM     FRZ 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4
HETNAM   2 FRZ -C]PYRIDAZIN-3-AMINE
FORMUL      FRZ    C18 H13 N7

RESIDUE   FS1      2
CONECT      FE     1 S1
CONECT      S1     1 FE
END   
HET    FS1              2
HETNAM     FS1 IRON/SULFUR CLUSTER
FORMUL      FS1    Fe1 S1

RESIDUE   FS2      9
CONECT      FE5    4 FE6  S5   S6   O1
CONECT      FE7    2 O9   O1
CONECT      S5     2 FE5  FE6
CONECT      S6     3 FE5  FE6  FE8
CONECT      O8     2 FE6  FE8
CONECT      O9     2 FE7  FE8
CONECT      O1     3 FE5  FE7  FE8
END   
HET    FS2              9
HETNAM     FS2 FE-S-O HYBRID CLUSTER
FORMUL      FS2    Fe4 O3 S2

RESIDUE   FS3      7
CONECT      S1     2 FE1  FE2
CONECT      S2     3 FE1  FE2  FE3
CONECT      S3     2 FE1  FE3
CONECT      S4     2 FE2  FE3
END   
HET    FS3              7
HETNAM     FS3 FE3-S4 CLUSTER
FORMUL      FS3    Fe3 S4

RESIDUE   FS4      8
CONECT      S1     3 FE1  FE2  FE4
CONECT      S2     3 FE1  FE2  FE3
CONECT      S3     3 FE1  FE3  FE4
CONECT      S4     3 FE2  FE3  FE4
END   
HET    FS4              8
HETNAM     FS4 IRON/SULFUR CLUSTER
FORMUL      FS4    Fe4 S4

RESIDUE   FSB     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H16C
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C15  C19  F21
CONECT      F21    1 C20
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
CONECT     H16C    1 C16
CONECT     H17C    1 C17
CONECT     H18C    1 C18
CONECT     H19C    1 C19
END   
HET    FSB             34
HETNAM     FSB N-(2-FLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      FSB    C14 H13 F1 N2 O3 S1

RESIDUE   FSC    104
CONECT      C1     3 C4   C2   C3
CONECT      C4     3 C1   C11  C10
CONECT      C11    4 C4   C18  C17  H11
CONECT      C18    4 C11 H181 H182 H183
CONECT      C17    4 C11  O24 H171 H172
CONECT      O24    2 C17  C31
CONECT      C31    3 O24  O37  C36
CONECT      O37    1 C31
CONECT      C36    4 C31 H361 H362 H363
CONECT      C10    4 C4   C6  H101 H102
CONECT      C6     4 C10  O13  C2   H6
CONECT      O13    2 C6   H13
CONECT      C2     4 C1   C6   C7   C5
CONECT      C7     4 C2  H7C1 H7C2 H7C3
CONECT      C5     3 C2   C12  H5
CONECT      C12    3 C5   C20  C19
CONECT      C20    4 C12  C27  C26  H20
CONECT      C27    4 C20  O32 H271 H272
CONECT      O32    2 C27  C38
CONECT      C38    4 O32 H381 H382 H383
CONECT      C26    4 C20  C25 H261 H262
CONECT      C25    4 C26  C19 H251 H252
CONECT      C19    4 C12  C25  C15  H19
CONECT      C15    4 C19  C23  C9   H15
CONECT      C23    4 C15 H231 H232 H233
CONECT      C9     4 C15  O16  C3   H9
CONECT      O16    2 C9   H16
CONECT      C3     4 C1   C9   O8   H3
CONECT      O8     2 C3   C14
CONECT      C14    4 O8   O22  C21  H14
CONECT      O22    2 C14  C30
CONECT      C30    4 O22  C33  C35  H30
CONECT      C33    4 C30  O39  C28  H33
CONECT      O39    2 C33  H39
CONECT      C28    4 C33  O34  C21  H28
CONECT      O34    2 C28  C40
CONECT      C40    3 O34  O43  C42
CONECT      O43    1 C40
CONECT      C42    4 C40 H421 H422 H423
CONECT      C21    4 C14  C28  O29  H21
CONECT      O29    2 C21  H29
CONECT      C35    4 C30  O41 H351 H352
CONECT      O41    2 C35  C44
CONECT      C44    4 O41  C47  C46  C45
CONECT      C47    4 C44 H471 H472 H473
CONECT      C46    4 C44 H461 H462 H463
CONECT      C45    3 C44  C48  H45
CONECT      C48    3 C45 H481 H482
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H6     1 C6
CONECT      H13    1 O13
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H9     1 C9
CONECT      H16    1 O16
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H39    1 O39
CONECT      H28    1 C28
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H21    1 C21
CONECT      H29    1 O29
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H45    1 C45
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    FSC            104
HETNAM     FSC FUSICOCCIN
FORMUL      FSC    C36 H56 O12

RESIDUE   FSE     31
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C6   C10  H5
CONECT      C10    3 C5   C9   C4
CONECT      C9     3 C10  C8   O1
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   O7
CONECT      C4     3 C10  C3   O4
CONECT      C3     3 C4   C2   O3
CONECT      C2     3 C3   C1'  O1
CONECT      C1'    3 C2   C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  O4'
CONECT      C3'    3 C4'  C2'  O3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      O1     2 C9   C2
CONECT      O4     1 C4
CONECT      O3'    2 C3'  H3'
CONECT      O4'    2 C4'  H4'
CONECT      O3     2 C3   HO3
CONECT      O7     2 C7   HO7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H2'    1 C2'
CONECT      H3'    1 O3'
CONECT      H4'    1 O4'
CONECT      HO3    1 O3
CONECT      HO7    1 O7
END   
HET    FSE             31
HETSYN     FSE 2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROMEN-4-ONE
HETNAM     FSE 3,7,3',4'-TETRAHYDROXYFLAVONE
FORMUL      FSE    C15 H10 O6

RESIDUE   FSI     39
CONECT      O1B    2 C1   H1B
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    1 C1
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   F1   C4   H3
CONECT      F1     1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C5   C7   H6
CONECT      C5     4 C4   C6   N5   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   C11  O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      O10    1 C10
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      H1B    1 O1B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
END   
HET    FSI             39
HETSYN     FSI 3-FLUOROSIALIC ACID
HETNAM     FSI 5-(ACETYLAMINO)-2,6-ANHYDRO-3,5-DIDEOXY-3-FLUORONONONIC
HETNAM   2 FSI  ACID
FORMUL      FSI    C11 H18 F1 N1 O8

RESIDUE   FSM     57
CONECT      C2A    4 C3A  N2A  C1   HAA
CONECT      C3A    4 C2A  C4A  O3A  HAB
CONECT      C4A    4 C3A  C5A  O4A  HAD
CONECT      C5A    4 C4A  C6A  O5A  HAF
CONECT      C6A    4 C5A  O6A HAA1 HAA2
CONECT      C7A    3 C8A  N2A  O7A
CONECT      C8A    4 C7A HA'1 HA'2 HA'3
CONECT      N2A    3 C2A  C7A  HA'
CONECT      O1A    2 C4B  HAH
CONECT      O3A    2 C3A  HAC
CONECT      O4A    2 C4A  HAE
CONECT      O5A    2 C5A  C1
CONECT      C1     4 C2A  O5A  O3B  H1
CONECT      O6A    2 C6A  HAG
CONECT      O7A    1 C7A
CONECT      C1B    4 C2B  O1B  O5B  HBE
CONECT      C2B    4 C1B  C3B  N2B  HBB
CONECT      C3B    4 C2B  C4B  O3B  HB'
CONECT      C4B    4 O1A  C3B  C5B  HBA
CONECT      C5B    4 C4B  C6B  O5B  HBC
CONECT      C6B    4 C5B  O6B HB'1 HB'2
CONECT      C7B    3 C8B  N2B  O7B
CONECT      C8B    4 C7B HBA1 HBA2 HBA3
CONECT      N2B    3 C2B  C7B  HBG
CONECT      O1B    2 C1B  HBF
CONECT      O3B    2 C1   C3B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  HBD
CONECT      O7B    1 C7B
CONECT      HAA    1 C2A
CONECT      HAB    1 C3A
CONECT      HAD    1 C4A
CONECT      HAF    1 C5A
CONECT     HAA1    1 C6A
CONECT     HAA2    1 C6A
CONECT     HA'1    1 C8A
CONECT     HA'2    1 C8A
CONECT     HA'3    1 C8A
CONECT      HA'    1 N2A
CONECT      HAH    1 O1A
CONECT      HAC    1 O3A
CONECT      HAE    1 O4A
CONECT      H1     1 C1
CONECT      HAG    1 O6A
CONECT      HBE    1 C1B
CONECT      HBB    1 C2B
CONECT      HB'    1 C3B
CONECT      HBA    1 C4B
CONECT      HBC    1 C5B
CONECT     HB'1    1 C6B
CONECT     HB'2    1 C6B
CONECT     HBA1    1 C8B
CONECT     HBA2    1 C8B
CONECT     HBA3    1 C8B
CONECT      HBG    1 N2B
CONECT      HBF    1 O1B
CONECT      HBD    1 O6B
END   
HET    FSM             57
HETSYN     FSM 2-(ACETYLAMINO)-3-O-[2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GA
HETSYN   2 FSM LACTOPYRANOSYL]-2-DEOXY-BETA-L-GALACTOPYRANOSE
HETNAM     FSM FORSMANN ANTIGEN
FORMUL      FSM    C16 H28 N2 O11

RESIDUE   FSN     54
CONECT      O21    1 C20
CONECT      C20    3 O21  N19  C22
CONECT      N19    3 C20  C23  C17
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  F29  C26
CONECT      F29    1 C30
CONECT      C26    3 C30  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C17    3 N19  O18  C16
CONECT      O18    1 C17
CONECT      C16    4 C17  C15  C22  H16
CONECT      C15    4 C16  N11  C14  H15
CONECT      N11    3 C15  C12  C10
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C15  C13 H141 H142
CONECT      C10    4 N11  C7   C22  H10
CONECT      C7     3 C10  C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C9   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      C3     3 C4   N1   N2
CONECT      N1     3 C3  HN11 HN12
CONECT      N2     3 C3  HN21 HN22
CONECT      C22    4 C20  C16  C10  H22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H22    1 C22
END   
HET    FSN             54
HETNAM     FSN (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEA
HETNAM   2 FSN CAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE
FORMUL      FSN    C23 H24 F1 N4 O2 1+

RESIDUE   FSO     10
CONECT      FE5    4 FE8  S5   S6   O10
CONECT      FE6    4 FE8  S5   S6   O8
CONECT      FE7    2 O9   O10
CONECT      S5     2 FE5  FE6
CONECT      S6     3 FE5  FE6  FE8
CONECT      S7     1 FE8
CONECT      O8     2 FE6  FE8
CONECT      O9     2 FE7  FE8
CONECT      O10    2 FE5  FE7
END   
HET    FSO             10
HETNAM     FSO IRON/SULFUR/OXYGEN HYBRID CLUSTER
FORMUL      FSO    Fe4 O3 S3

RESIDUE   FSP     61
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   C23  H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  C12  C20  C22
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  F17  C18
CONECT      F17    1 C16
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      C20    4 C11  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C11  C21 H221 H222
CONECT      C25    3 O26  N27  C23
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  H27
CONECT      C28    3 N27  C29  N32
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  N31  H30
CONECT      N31    2 C30  N32
CONECT      N32    3 C28  N31  H32
CONECT      C23    3 C5   C25  O24
CONECT      O24    1 C23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H27    1 N27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 N32
END   
HET    FSP             61
HETNAM     FSP [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYR
HETNAM   2 FSP AZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE
FORMUL      FSP    C23 H29 F1 N4 O4

RESIDUE   FSX     10
CONECT      FE1    4 FE3  S2   S3   O12
CONECT      FE2    3 O1   O24  O12
CONECT      FE4    4 FE3  S3   S4   O24
CONECT      O1     1 FE2
CONECT      S2     2 FE1  FE3
CONECT      S3     3 FE1  FE3  FE4
CONECT      S4     2 FE3  FE4
CONECT      O24    2 FE2  FE4
CONECT      O12    2 FE1  FE2
END   
HET    FSX             10
HETSYN     FSX FE4-S3-O3 CLUSTER
HETNAM     FSX BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS
HETNAM   2 FSX (CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II)
FORMUL      FSX    Fe4 O3 S3

RESIDUE   FT6     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  FAP  CZ3
CONECT      FAP    1 CH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
END   
HET    FT6             27
HETSYN     FT6 (S)-2-AMINO-3-(6-FLUORO-1H-INDOL-3-YL)PROPANOIC ACID
HETNAM     FT6 6-FLUORO-L-TRYPTOPHAN
FORMUL      FT6    C11 H11 F1 N2 O2

RESIDUE   FTA     36
CONECT      N8     3 C24  C7   H8
CONECT      C24    3 N8   C26  C27
CONECT      C26    3 C24  C28  H26
CONECT      C28    3 C26  C30  H28
CONECT      C30    3 C28  C29  H30
CONECT      C29    3 C30  C27  H29
CONECT      C27    3 C24  C29  H27
CONECT      C7     3 N8   C6   C5
CONECT      C6     3 C7   C4   H6
CONECT      C4     3 C6   C2   H4
CONECT      C5     3 C7   C3   H5
CONECT      C3     3 C5   C2   H3
CONECT      C2     3 C4   C3   N1
CONECT      N1     3 C2   C17  H1
CONECT      C17    3 N1   C14  H17
CONECT      C14    3 C17  C18  C13
CONECT      C18    2 C14  N21
CONECT      N21    1 C18
CONECT      C13    3 C14  N15  N16
CONECT      N15    2 C13  N19
CONECT      N19    3 N15  N20  H19
CONECT      N20    2 N19  N16
CONECT      N16    2 C13  N20
CONECT      H8     1 N8
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H27    1 C27
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT      H17    1 C17
CONECT      H19    1 N19
END   
HET    FTA             36
HETNAM     FTA 3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRY
HETNAM   2 FTA LONITRILE
FORMUL      FTA    C16 H13 N7

RESIDUE   FTB     60
CONECT      O33    1 C32
CONECT      C32    3 O33  C34  N31
CONECT      C34    4 C32 H341 H342 H343
CONECT      N31    3 C32  C28  H31
CONECT      C28    3 N31  C29  C27
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C25  H30
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C30  C26  C24
CONECT      C24    4 C25  C1  H241 H242
CONECT      C1     3 C24  N2   N5
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N6   C4
CONECT      N6     3 C3   C12  C7
CONECT      C12    4 N6   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      C4     3 C3   N5   C9
CONECT      N5     3 C1   C4   HN5
CONECT      C9     3 C4   O10  N8
CONECT      O10    1 C9
CONECT      N8     3 C9   C7   C16
CONECT      C7     3 N6   N8   O11
CONECT      O11    1 C7
CONECT      C16    4 N8   C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  F
CONECT      F      1 C22
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H31    1 N31
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN5    1 N5
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    FTB             60
HETSYN     FTB 1-(2-FLUOROBENZYL)-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-X
HETSYN   2 FTB ANTHINE
HETNAM     FTB N-{4-[1-(2-FLUOROBENZYL)-3-BUTYL-2,6-DIOXO-2,3,6,7-TETR
HETNAM   2 FTB AHYDRO-1H-PURIN-8-YLMETHYL]-PHENYL}-ACETAMIDE
FORMUL      FTB    C25 H26 F1 N5 O3

RESIDUE   FTC     39
CONECT      C1     3 N2   C6   N8
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   CL7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C4
CONECT      N8     3 C1   C9   HN8
CONECT      C9     3 N8   S9   N10
CONECT      S9     1 C9
CONECT      N10    3 C9   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  N14  C18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O17
CONECT      C18    3 C13  C17  F18
CONECT      O17    2 C17  CA
CONECT      CA     4 O17  CB   HA1  HA2
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      F18    1 C18
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    FTC             39
HETNAM     FTC N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PY
HETNAM   2 FTC RIDYL]-THIOUREA
FORMUL      FTC    C15 H16 Cl1 F1 N4 O1 S1

RESIDUE   FTH     66
CONECT      C1     4 N2  HC11 HC1A HC1B
CONECT      N2     3 C1   C3   C6
CONECT      C3     3 N2   N4   HC3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   HC5
CONECT      C6     3 N2   C5   C7
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   N9   C19  HC8
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13 HC12
CONECT      C13    3 C12  C14 HC13
CONECT      C14    3 C13  C15  C17
CONECT      C15    2 C14  N16
CONECT      N16    1 C15
CONECT      C17    3 C14  C18 HC17
CONECT      C18    3 C11  C17 HC18
CONECT      C19    3 C8   O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C26
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  C37
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 N21  C25 H261 H262
CONECT      C27    3 C25  C28  C36
CONECT      C28    3 C27  C29 HC28
CONECT      C29    3 C28  C30 HC29
CONECT      C30    3 C29  C31 HC30
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33 HC32
CONECT      C33    3 C32  C34 HC33
CONECT      C34    3 C33  C35 HC34
CONECT      C35    3 C34  C36 HC35
CONECT      C36    3 C27  C31  C35
CONECT      C37    2 C24  N38
CONECT      N38    1 C37
CONECT     HC11    1 C1
CONECT     HC1A    1 C1
CONECT     HC1B    1 C1
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HC12    1 C12
CONECT     HC13    1 C13
CONECT     HC17    1 C17
CONECT     HC18    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     HC28    1 C28
CONECT     HC29    1 C29
CONECT     HC30    1 C30
CONECT     HC32    1 C32
CONECT     HC33    1 C33
CONECT     HC34    1 C34
CONECT     HC35    1 C35
END   
HET    FTH             66
HETNAM     FTH 1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL
HETNAM   2 FTH )-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRID
HETNAM   3 FTH INE-4-CARBONITRILE
FORMUL      FTH    C31 H28 N6 O1

RESIDUE   FTI     58
CONECT      C1     4 C2   C28 HC1A HC12
CONECT      C2     4 C1   N1  HC2A HC22
CONECT      N1     3 C2   C3   C12
CONECT      C3     4 N1   C4  HC31 HC32
CONECT      C4     3 C3   C5   C28
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   C13
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C5   C9  HC10
CONECT      C11    3 C7   C14 HC11
CONECT      C12    3 N1   C20  O1
CONECT      C13    3 C6   C15 HC13
CONECT      C14    3 C11  C15 HC14
CONECT      C15    3 C13  C14 HC15
CONECT      C16    4 N3   C22 H161 H162
CONECT      N2     2 C17  C19
CONECT      C17    3 N2   N3  HC17
CONECT      N3     3 C16  C17  C18
CONECT      C18    3 N3   C19  C20
CONECT      C19    3 N2   C18 HC19
CONECT      C20    4 C12  C18 H201 H202
CONECT      C21    3 C22  C26 HC21
CONECT      C22    3 C16  C21  C23
CONECT      C23    3 C22  C24 HC23
CONECT      C24    3 C23  C25 HC24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25 HC26
CONECT      C27    2 C25  N4
CONECT      N4     1 C27
CONECT      C28    3 C1   C4   C29
CONECT      O1     1 C12
CONECT      C29    2 C28  N5
CONECT      N5     1 C29
CONECT     HC1A    1 C1
CONECT     HC12    1 C1
CONECT     HC2A    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC10    1 C10
CONECT     HC11    1 C11
CONECT     HC13    1 C13
CONECT     HC14    1 C14
CONECT     HC15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HC17    1 C17
CONECT     HC19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HC21    1 C21
CONECT     HC23    1 C23
CONECT     HC24    1 C24
CONECT     HC26    1 C26
END   
HET    FTI             58
HETNAM     FTI 1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NA
HETNAM   2 FTI PHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRIL
HETNAM   3 FTI E
FORMUL      FTI    C29 H23 N5 O1

RESIDUE   FTL     58
CONECT      C8     4 N2   C11 HC81 HC82
CONECT      N2     3 C8   C40  C18
CONECT      C40    3 N2   C43  C47
CONECT      C43    3 C40  C44 HC43
CONECT      C44    3 C43  C45 HC44
CONECT      C45    3 C44  C46  C65
CONECT      C46    3 C45  C47  C51
CONECT      C47    3 C40  C46 HC47
CONECT      C51    3 C46  C52  C56
CONECT      C52    3 C51  C53  C2
CONECT      C53    3 C52  C54  C7
CONECT      C54    3 C53  C55 HC54
CONECT      C55    3 C54  C56 HC55
CONECT      C56    3 C51  C55 HC56
CONECT      C65    2 C45  N1
CONECT      C7     3 C53  C3   HC7
CONECT      N1     1 C65
CONECT      C2     3 C52  C4   HC2
CONECT      C3     3 C7   C4   HC3
CONECT      C4     3 C2   C3   HC4
CONECT      N3     2 C10  C5
CONECT      C10    3 N3   C12 HC10
CONECT      C12    3 C10  N4   C18
CONECT      N4     3 C12  C5   C15
CONECT      C5     3 N3   N4   HC5
CONECT      C15    4 N4  H151 H152 H153
CONECT      C16    3 C11  C6  HC16
CONECT      C11    3 C8   C16  C13
CONECT      C13    3 C11  C14 HC13
CONECT      C14    3 C13  C17  C9
CONECT      C17    3 C14  C6  HC17
CONECT      C6     3 C16  C17  HC6
CONECT      C9     2 C14  N5
CONECT      N5     1 C9
CONECT      C18    4 N2   C12 H181 H182
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC43    1 C43
CONECT     HC44    1 C44
CONECT     HC47    1 C47
CONECT     HC54    1 C54
CONECT     HC55    1 C55
CONECT     HC56    1 C56
CONECT      HC7    1 C7
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT     HC10    1 C10
CONECT      HC5    1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HC16    1 C16
CONECT     HC13    1 C13
CONECT     HC17    1 C17
CONECT      HC6    1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    FTL             58
HETNAM     FTL 4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)-A
HETNAM   2 FTL MINO]-2-NAPHTHALEN-1-YL-BENZONITRILE
FORMUL      FTL    C30 H23 N5

RESIDUE   FTP     38
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  CM2  N3A
CONECT      CM2    4 C2A  F1   F2   F3
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A H6A1
CONECT      C7A    4 C5A  N3  H7A1 H7A2
CONECT      N3     3 C7A  C2   C4
CONECT      C2     3 N3   S1   H21
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   P1
CONECT      P1     4 O7   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      O3     1 P1
CONECT      F1     1 CM2
CONECT      F2     1 CM2
CONECT      F3     1 CM2
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
CONECT     H6A1    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      H21    1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    FTP             38
HETSYN     FTP TRIFLUORO-THIAMIN PHOSPHATE
HETNAM     FTP 3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-ME
HETNAM   2 FTP THYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM
FORMUL      FTP    C12 H13 F3 N4 O4 P1 S1 1-

RESIDUE   FTR     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  F    CH2
CONECT      F      1 CZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE3    1 CE3
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    FTR             27
HETNAM     FTR FLUOROTRYPTOPHANE
FORMUL      FTR    C11 H11 F1 N2 O2

RESIDUE   FTS     38
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C1   C9
CONECT      C1     4 C8   N1   H11  H12
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C10  C3   H2
CONECT      C10    4 C2   F4  H101 H102
CONECT      F4     1 C10
CONECT      C3     4 C2   C9   H31  H32
CONECT      C9     3 C8   C3   C4
CONECT      C4     3 C9   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   S1
CONECT      S1     4 C6   O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  F1   F2   F3
CONECT      F1     1 C13
CONECT      F2     1 C13
CONECT      F3     1 C13
CONECT      H7     1 C7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    FTS             38
HETSYN     FTS 3(R)-FLUOROMETHYL 7-TRIFLOUROPROPYLSULFONAMIDE 1,2,3,4-
HETSYN   2 FTS TETRAHYDROISOQUINOLINE
HETNAM     FTS (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4
HETNAM   2 FTS -TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
FORMUL      FTS    C13 H16 F4 N2 O2 S1

RESIDUE   FTT     45
CONECT      C1     3 C2   O2   O1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O2     1 C1
CONECT      O3     2 C3   HO3
CONECT      O1     2 C1   HO1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HO3    1 O3
CONECT      HO1    1 O1
END   
HET    FTT             45
HETSYN     FTT 3-HYDROXY-MYRISTIC ACID
HETNAM     FTT 3-HYDROXY-TETRADECANOIC ACID
FORMUL      FTT    C14 H28 O3

RESIDUE   FTY     31
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  C1
CONECT      C1     4 CZ   F1   F2   P
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    FTY             31
HETNAM     FTY DEOXY-DIFLUOROMETHELENE-PHOSPHOTYROSINE
FORMUL      FTY    C10 H12 F2 N1 O5 P1

RESIDUE   FU2     11
CONECT      C1     3 C2   OXT  H1
CONECT      C2     3 C1   O3   C6
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   H6
CONECT      OXT    1 C1
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    FU2             11
HETNAM     FU2 FURFURAL
FORMUL      FU2    C5 H4 O2

RESIDUE   FU4     22
CONECT      C1     4 C2   O5  H1C1 H1C2
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      HC     1 O4
END   
HET    FU4             22
HETNAM     FU4 2,6-ANHYDRO-1-DEOXY-D-GALACTITOL
FORMUL      FU4    C6 H12 O4

RESIDUE   FUA     85
CONECT      C1     4 C2   C10 H11A  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O6   H3
CONECT      C4     4 C3   C5   C18  H4
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  C20
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  O1   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  H13
CONECT      C14    4 C8   C13  C15  C21
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O2   H16
CONECT      C17    3 C13  C16  C22
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C8  H201 H202 H203
CONECT      C21    4 C14 H211 H212 H213
CONECT      C22    3 C17  C23  C29
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    4 C26 H281 H282 H283
CONECT      C29    3 C22  O4   O5
CONECT      C31    3 C32  O2   O3
CONECT      C32    4 C31 H321 H322 H323
CONECT      O1     2 C11  HO1
CONECT      O2     2 C16  C31
CONECT      O3     1 C31
CONECT      O4     1 C29
CONECT      O5     2 C29  HO5
CONECT      O6     2 C3   HO6
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    FUA             85
HETNAM     FUA FUSIDIC ACID
FORMUL      FUA    C31 H48 O6

RESIDUE   FUC     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    FUC             23
HETNAM     FUC ALPHA-L-FUCOSE
FORMUL      FUC    C6 H12 O5

RESIDUE   FUF     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      O1     2 C1   HA
CONECT      F2     1 C2
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      HA     1 O1
CONECT      HB     1 O3
CONECT      HC     1 O4
END   
HET    FUF             22
HETSYN     FUF 2,6-DIDEOXY-2-FLUORO-BETA-L-LYXO-HEXOPYRANOSE
HETNAM     FUF 2-DEOXY-2-FLUORO-BETA-L-FUCOPYRANOSE
FORMUL      FUF    C6 H11 F1 O4

RESIDUE   FUG     69
CONECT      C5     4 C4   C6   H51  H52
CONECT      C4     4 C5   C3   O41  H4
CONECT      C3     4 C4   C2   O31  H3
CONECT      C2     4 C3   C1   C21  H2
CONECT      C1     4 C2   C6   O11  C11
CONECT      C6     4 C5   C1   H61  H62
CONECT      O11    2 C1   HOB
CONECT      C11    4 C1  H111 H112 H113
CONECT      C21    4 C2   C22  C2A  O2A
CONECT      C22    4 C21  C23  O2A  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C2B  C2C
CONECT      C2A    4 C21 H2A1 H2A2 H2A3
CONECT      O2A    2 C21  C22
CONECT      C2B    4 C25 H2B1 H2B2 H2B3
CONECT      C2C    4 C25 H2C1 H2C2 H2C3
CONECT      O31    2 C3   C31
CONECT      C31    4 O31 H311 H312 H313
CONECT      O41    2 C4   C41
CONECT      C41    3 O41  O4A  C42
CONECT      O4A    1 C41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C4A  H49
CONECT      C4A    3 C49  O4B  O4C
CONECT      O4B    2 C4A HOB4
CONECT      O4C    1 C4A
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HOB    1 O11
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2B3    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2C3    1 C2C
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
xxCONECT     HOB4    1 O4B
END   
HET    FUG             69
HETNAM     FUG FUMAGILLIN
FORMUL      FUG    C26 H36 O7

RESIDUE   FUL     23
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
END   
HET    FUL             23
HETSYN     FUL 6-DEOXY-BETA-L-GALACTOSE
HETNAM     FUL BETA-L-FUCOSE
FORMUL      FUL    C6 H12 O5

RESIDUE   FUM     12
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO8    1 O8
END   
HET    FUM             12
HETNAM     FUM FUMARIC ACID
FORMUL      FUM    C4 H4 O4

RESIDUE   FUN     32
CONECT      N1     3 S1  HN11 HN12
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   C2   C11
CONECT      C2     3 C1   CL1  C3
CONECT      CL1    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N2   C10
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   H51  H52
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O3   H9
CONECT      O3     2 C6   C9
CONECT      C10    3 C4   C11  C12
CONECT      C11    3 C1   C10  H11
CONECT      C12    3 C10  O4   O5
CONECT      O4     2 C12  HO4
CONECT      O5     1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      HO4    1 O4
END   
HET    FUN             32
HETNAM     FUN 5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZ
HETNAM   2 FUN OIC ACID
FORMUL      FUN    C12 H11 Cl1 N2 O5 S1

RESIDUE   FUP     37
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  F3'  C2'  H3'
CONECT      F3'    1 C3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    FUP             37
HETSYN     FUP FUDP
HETNAM     FUP 2',3'-DIDEOXY-3'-FLUORO-URIDIDINE-5'-DIPHOSPHATE
FORMUL      FUP    C9 H13 F1 N2 O10 P2

RESIDUE   FUR     21
CONECT      O3     1 N1
CONECT      N1     3 O3   O2   C1
CONECT      O2     1 N1
CONECT      C1     3 N1   O1   C2
CONECT      O1     2 C1   C4
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 O1   C3   C5
CONECT      C5     3 C4   N2   H5
CONECT      N2     2 C5   N3
CONECT      N3     3 N2   C8   C6
CONECT      C8     3 N3   O5   O4
CONECT      O5     1 C8
CONECT      C6     3 N3   C7   H6
CONECT      C7     3 C6   O4   H7
CONECT      O4     2 C8   C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    FUR             21
HETNAM     FUR ACENAPHTHENEQUINONE
FORMUL      FUR    C8 H5 N3 O5

RESIDUE   FUX     15
CONECT      C1     3 C2   OXT  H1
CONECT      C2     3 C1   O3   C6
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   HO8
CONECT      OXT    1 C1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO8    1 O8
END   
HET    FUX             15
HETNAM     FUX 5-HYDROXYMETHYL-FURFURAL
FORMUL      FUX    C6 H6 O3

RESIDUE   FVF     76
CONECT      C1     3 O1   OA1  N2
CONECT      O1     1 C1
CONECT      OA1    2 C1   CB1
CONECT      CB1    4 OA1  CG1 HB11 HB21
CONECT      CG1    3 CB1  CDB  CDC
CONECT      CDB    3 CG1  CEB HD11
CONECT      CDC    3 CG1  CEC HD21
CONECT      CEB    3 CDB  CZ1 HE11
CONECT      CEC    3 CDC  CZ1 HE21
CONECT      CZ1    3 CEB  CEC  HZ1
CONECT      N2     3 C1   CA2  HN2
CONECT      C2     3 O2   CA2  N3
CONECT      O2     1 C2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      CB2    4 CA2  CG2 HB12 HB22
CONECT      CG2    3 CB2  CDL  CDM
CONECT      CDL    3 CG2  CEL HD12
CONECT      CDM    3 CG2  CEM HD22
CONECT      CEL    3 CDL  CZ2 HE12
CONECT      CEM    3 CDM  CZ2 HE22
CONECT      CZ2    3 CEL  CEM  HZ2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CB3  P3   HA3
CONECT      CB3    4 CA3  CGD  CGN  HB3
CONECT      CGD    4 CB3 H113 H123 H133
CONECT      CGN    4 CB3 H213 H223 H233
CONECT      P3     4 CA3  OPV  OPW  OPX
CONECT      OPV    1 P3
CONECT      OPW    2 P3  HOP2
CONECT      OPX    2 P3   CA4
CONECT      CA4    4 OPX  C4   CB4  HA4
CONECT      C4     3 CA4  O4   O11
CONECT      O4     1 C4
CONECT      O11    2 C4  HXT4
CONECT      CB4    4 CA4  CG4 HB14 HB24
CONECT      CG4    3 CB4  CD5  CD6
CONECT      CD5    3 CG4  CE5 HD14
CONECT      CD6    3 CG4  CE6 HD24
CONECT      CE5    3 CD5  CZ4 HE14
CONECT      CE6    3 CD6  CZ4 HE24
CONECT      CZ4    3 CE5  CE6  HZ4
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT     HD11    1 CDB
CONECT     HD21    1 CDC
CONECT     HE11    1 CEB
CONECT     HE21    1 CEC
CONECT      HZ1    1 CZ1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB12    1 CB2
CONECT     HB22    1 CB2
CONECT     HD12    1 CDL
CONECT     HD22    1 CDM
CONECT     HE12    1 CEL
CONECT     HE22    1 CEM
CONECT      HZ2    1 CZ2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT     H113    1 CGD
CONECT     H123    1 CGD
CONECT     H133    1 CGD
CONECT     H213    1 CGN
CONECT     H223    1 CGN
CONECT     H233    1 CGN
xxCONECT     HOP2    1 OPW
CONECT      HA4    1 CA4
CONECT     HXT4    1 O11
CONECT     HB14    1 CB4
CONECT     HB24    1 CB4
CONECT     HD14    1 CD5
CONECT     HD24    1 CD6
CONECT     HE14    1 CE5
CONECT     HE24    1 CE6
CONECT      HZ4    1 CZ4
END   
HET    FVF             76
HETNAM     FVF O-((((N-PHENYL-METHOXY-CARBONYL)-PHENYL ALANYL-CARBONYL
HETNAM   2 FVF )AMINO)-ISOBUTYL)HYDROXY PHOSPHINYL)-3-PHENYLACETIC ACI
HETNAM   3 FVF D
FORMUL      FVF    C30 H35 N2 O8 P1

RESIDUE   FWD     23
CONECT      N1     3 C2   C6   C7
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   F5   C6
CONECT      F5     1 C5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   H81  H82
CONECT      C9     3 C8   O91  O92
CONECT      O91    1 C9
CONECT      O92    2 C9  H92O
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H81    1 N8
CONECT      H82    1 N8
CONECT     H92O    1 O92
END   
HET    FWD             23
HETSYN     FWD FLUORO-WILLARDIINE
HETNAM     FWD 2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-
HETNAM   2 FWD 1-YL)-PROPIONIC ACID
FORMUL      FWD    C7 H8 F1 N3 O4

RESIDUE   FXM     67
CONECT      C31    4 C30 H311 H312 H313
CONECT      C30    4 C31  C32  C33  C27
CONECT      C32    4 C30 H321 H322 H323
CONECT      C33    4 C30 H331 H332 H333
CONECT      C27    3 C30  O29  O28
CONECT      O29    1 C27
CONECT      O28    2 C27  C26
CONECT      C26    4 O28  O9  H261 H262
CONECT      O9     2 C26  C8
CONECT      C8     3 O9   O10  C2
CONECT      O10    1 C8
CONECT      C2     3 C8   N3   C1
CONECT      N3     3 C2   C4   C11
CONECT      C1     3 C2   C16  C6
CONECT      C16    4 C1   O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  O20  N19
CONECT      O20    1 C18
CONECT      N19    3 C18 H191 H192
CONECT      C6     4 C1   S5   H61  H62
CONECT      S5     2 C6   C4
CONECT      C4     4 N3   S5   C7   H4
CONECT      C7     4 C4   C11  N14  H7
CONECT      C11    3 N3   C7   O12
CONECT      O12    1 C11
CONECT      N14    3 C7   C13  H14
CONECT      C13    3 N14  O15  C34
CONECT      O15    1 C13
CONECT      C34    3 C13  C35  C21
CONECT      C35    3 C34  C36  H35
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      C21    3 C34  N22  C25
CONECT      N22    2 C21  C23
CONECT      C25    3 C21  S24  H25
CONECT      S24    2 C25  C23
CONECT      C23    3 N22  S24  N38
CONECT      N38    3 C23 H381 H382
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H14    1 N14
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H25    1 C25
CONECT     H381    1 N38
CONECT     H382    1 N38
END   
HET    FXM             67
HETSYN     FXM FLOMOX
HETNAM     FXM 2,2-DIMETHYLPROPANOYLOXYMETHYL (6R,7R)-7-[(Z)-2-(2-AMIN
HETNAM   2 FXM OTHIAZOL-4-YL)PENT-2-ENYLAMINO]-3-CARBAMOYLOXYMETHYL-8-
HETNAM   3 FXM OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE
FORMUL      FXM    C23 H29 N5 O8 S2

RESIDUE   FXN     27
CONECT      F18    1 C10
CONECT      C10    3 F18  C6   C11
CONECT      C6     3 C10  C16  H6
CONECT      C11    3 C10  C8   H11
CONECT      C8     3 C11  C12  H8
CONECT      C12    3 C8   N1   C16
CONECT      N1     3 C12  C13  HN1
CONECT      C16    3 C6   C12  C5
CONECT      C5     3 C16  C13  H5
CONECT      C13    3 N1   C5   C7
CONECT      C7     3 C13  O17  N3
CONECT      O17    1 C7
CONECT      N3     3 C7   C14  HN3
CONECT      C14    4 N3   C9  H141 H142
CONECT      C9     4 C14  S19  H91  H92
CONECT      S19    2 C9   H19
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H19    1 S19
END   
HET    FXN             27
HETSYN     FXN FICA
HETNAM     FXN 5-FLUORO-1H-INDOLE-2-CARBOXYLIC ACID-(2-MERCAPTO-ETHYL)
HETNAM   2 FXN -AMIDE
FORMUL      FXN    C11 H11 F1 N2 O1 S1

RESIDUE   FXP     35
CONECT      C1A    4 C2A  O5A H1A1 H1A2
CONECT      C2A    4 C1A  C3A  F2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  O5A H5A1 H5A2
CONECT      F2A    1 C2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  O5B H5B1 H5B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     HO3A    1 O3A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO4B    1 O4B
END   
HET    FXP             35
HETNAM     FXP 1,2,-DEOXY-2-FLUORO-4-O-BETA-D-XYLOPYRANOSYL-BETA-D-XYL
HETNAM   2 FXP OPYRANOSE
FORMUL      FXP    C10 H17 F1 O7

RESIDUE   FXV     60
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N1   H4
CONECT      N1     3 C4   C6   O1
CONECT      C6     3 C1   N1   H6
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C10  C12
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C8   N14  O33
CONECT      N14    3 C13  C15  H14
CONECT      C15    4 N14  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15  C18  C20  H17
CONECT      C18    3 C17  O19  O32
CONECT      O19    2 C18  C34
CONECT      C20    4 C17  C28 H201 H202
CONECT      C23    3 C24  C28  H23
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C20  C23  C27
CONECT      C29    3 C24  N30  N31
CONECT      N30    3 C29 H301 H302
CONECT      N31    3 C29 H311 H312
CONECT      O32    1 C18
CONECT      O33    1 C13
CONECT      C34    4 O19 H341 H342 H343
CONECT      O1     1 N1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    FXV             60
HETSYN     FXV FXV673
HETNAM     FXV METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINO
HETNAM   2 FXV BENZYL)-PROPIONATE
FORMUL      FXV    C25 H27 N4 O4 1+

RESIDUE   FXY     30
CONECT      O10    1 C9
CONECT      C9     3 O10  N8   H9
CONECT      N8     3 C9   C1   HN8
CONECT      C1     4 N8   C25  C2   H1
CONECT      C25    4 C1  H251 H252 H253
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      H9     1 C9
CONECT      HN8    1 N8
CONECT      H1     1 C1
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    FXY             30
HETSYN     FXY N-1-METHYLHEPTYLFORMAMIDE
HETNAM     FXY 1-METHYLHEPTYLFORMAMIDE
FORMUL      FXY    C9 H19 N1 O1

RESIDUE   FYA     58
CONECT      C      4 CA   O3P  H1   H2A
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 C    P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    FYA             58
HETNAM     FYA ADENOSINE-5'-[PHENYLALANINOL-PHOSPHATE]
FORMUL      FYA    C19 H25 N6 O7 P1

RESIDUE   FYN     86
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    2 P1   H11
CONECT      O12    1 P1
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    2 P2   H21
CONECT      O22    1 P2
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7  HP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CM1
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      CM1    3 S    OM2  HM1
CONECT      OM2    1 CM1
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H11    1 O11
xxCONECT      H21    1 O21
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT      HM1    1 CM1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
END   
HET    FYN             86
HETNAM     FYN S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9
HETNAM   2 FYN -YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-9,
HETNAM   3 FYN 13,15-TRIHYDROXY-10,10-DIMETHYL-13,15-DIOXIDO-4,8-DIOXO
HETNAM   4 FYN -12,14,16-TRIOXA-3,7-DIAZA-13,15-DIPHOSPHAHEPTADEC-1-YL
HETNAM   5 FYN } THIOFORMATE 
FORMUL      FYN    C22 H36 N7 O17 P3 S1

RESIDUE   FYX     27
CONECT      CPO    3 CPR  CPP  HPO
CONECT      CPR    3 CPO  NPS  HPR
CONECT      NPS    2 CPR  CPT
CONECT      CPT    3 NPS  CPQ  HPT
CONECT      CPQ    3 CPT  CPP  HPQ
CONECT      CPP    3 CPO  CPQ  CPM
CONECT      CPM    3 CPP  NPJ  NPN
CONECT      NPJ    2 CPM  CPK
CONECT      NPN    3 CPM  NPL  HPN
CONECT      NPL    2 NPN  CPK
CONECT      CPK    3 NPJ  NPL  CPH
CONECT      CPH    3 CPK  CPG  CPI
CONECT      CPG    3 CPH  CPD  HPG
CONECT      CPI    3 CPH  CPF  HPI
CONECT      CPF    3 CPI  NPE  HPF
CONECT      NPE    2 CPF  CPD
CONECT      CPD    3 CPG  NPE  CPB
CONECT      CPB    2 CPD  NPC
CONECT      NPC    1 CPB
CONECT      HPO    1 CPO
CONECT      HPR    1 CPR
CONECT      HPT    1 CPT
CONECT      HPQ    1 CPQ
CONECT      HPN    1 NPN
CONECT      HPG    1 CPG
CONECT      HPI    1 CPI
CONECT      HPF    1 CPF
END   
HET    FYX             27
HETSYN     FYX 4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-CA
HETSYN   2 FYX RBONITRILE
HETNAM     FYX 4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARB
HETNAM   2 FYX ONITRILE
FORMUL      FYX    C13 H8 N6

RESIDUE    G      38
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    G               38
HETNAM     G   GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G      C10 H14 N5 O8 P1

RESIDUE   G15     52
CONECT      O26    1 C23
CONECT      C23    3 O26  N25  C22
CONECT      N25    3 C23  C27  C28
CONECT      C27    4 N25  C29 H271 H272
CONECT      C29    4 C27  O31 H291 H292
CONECT      O31    2 C29  C30
CONECT      C30    4 O31  C28 H301 H302
CONECT      C28    4 N25  C30 H281 H282
CONECT      C22    4 C23  C24  N19  H22
CONECT      C24    4 C22 H241 H242 H243
CONECT      N19    3 C22  C21  C17
CONECT      C21    4 N19  C18 H211 H212
CONECT      C18    4 C21  C16 H181 H182
CONECT      C17    3 N19  O20  C16
CONECT      O20    1 C17
CONECT      C16    4 C18  C17  N13  H16
CONECT      N13    3 C16  S11  H13
CONECT      S11    4 N13  O14  O15  C7
CONECT      O14    1 S11
CONECT      O15    1 S11
CONECT      C7     3 S11  N2   N1
CONECT      N2     2 C7   N3
CONECT      N3     3 N2   C1   H3
CONECT      N1     2 C7   C1
CONECT      C1     3 N3   N1   C2
CONECT      C2     3 C1   C5   S6
CONECT      C5     3 C2   C9   H5
CONECT      C9     3 C5   C10  H9
CONECT      C10    3 C9   S6   CL
CONECT      S6     2 C2   C10
CONECT      CL     1 C10
CONECT      H22    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H16    1 C16
CONECT      H13    1 N13
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H9     1 C9
END   
HET    G15             52
HETNAM     G15 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH
HETNAM   2 G15 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TR
HETNAM   3 G15 IAZOLE-3-SULFONAMIDE
FORMUL      G15    C17 H21 Cl1 N6 O5 S2

RESIDUE   G16     33
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   P'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      P'     4 O1   O1X  O2X  O3X
CONECT      O1X    2 P'  HO1'
CONECT      O2X    1 P'
CONECT      O3X    1 P'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HO1'    1 O1X
END   
HET    G16             33
HETNAM     G16 ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE
FORMUL      G16    C6 H13 O12 P2 1-

RESIDUE   G19     70
CONECT      O3     2 C21  C14
CONECT      C21    3 O3   O4   N1
CONECT      O4     1 C21
CONECT      N1     3 C21  C22  HN1
CONECT      C22    3 N1   C23  O6
CONECT      C23    3 C22  N2   C24
CONECT      O6     1 C22
CONECT      N2     2 C23  N3
CONECT      N3     2 N2   C26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 N3   C25  N4
CONECT      N4     3 C26 HN41 HN42
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      C1     4 C2   C9  H11A  H12
CONECT      C2     4 C1   C3   O5   H2
CONECT      C3     3 O1   C2   C4
CONECT      C4     4 C3   C5   C9   H4
CONECT      C5     4 C4   C6   C14  C15
CONECT      C6     4 C5   C7   C16  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C1   C4   C8   C10
CONECT      C10    4 C9   C11  C17  H10
CONECT      C11    4 O2   C10  C12  H11
CONECT      C12    4 C11  C13  C18  C19
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 O3   C5   C13  H14
CONECT      C15    4 C5  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      C17    4 C10 H171 H172 H173
CONECT      C18    4 C12 H181 H182 H183
CONECT      C19    3 C12  C20  H19
CONECT      C20    3 C19 H201 H202
CONECT      O5     2 C2   HO5
CONECT      HN1    1 N1
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HO2    1 O2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO5    1 O5
END   
HET    G19             70
HETNAM     G19 (2S,3AR,4R,5S,6S,8R,9R,9AR,10R)-2,5-DIHYDROXY-4,6,9,10-
HETNAM   2 G19 TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROP[1]ENOCYCLO
HETNAM   3 G19 PENTA[8]ANNULEN-8-YL [(6-AMINOPYRIDAZIN-3-YL)CARBONYL]C
HETNAM   4 G19 ARBAMATE
FORMUL      G19    C26 H34 N4 O6

RESIDUE   G1L     31
CONECT      F23    1 C20
CONECT      C20    4 F23  F21  F22  C3
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      C3     3 C20  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N11
CONECT      N11    3 C6   C12 HN11
CONECT      C12    3 N11  O18  C13
CONECT      O18    1 C12
CONECT      C13    4 C12  C14  C15  C16
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 C13 CL17 H161 H162
CONECT     CL17    1 C16
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN11    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    G1L             31
HETNAM     G1L 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROP
HETNAM   2 G1L ANAMIDE
FORMUL      G1L    C12 H13 Cl1 F3 N1 O1

RESIDUE   G1P     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   P
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      P      4 O1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    G1P             29
HETNAM     G1P ALPHA-D-GLUCOSE-1-PHOSPHATE
FORMUL      G1P    C6 H13 O9 P1

RESIDUE   G1R     60
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O5X
CONECT      O2B    1 PB
CONECT      O1B    2 PB  HO1B
CONECT      O5X    2 PB   C5X
CONECT      C5X    4 O5X  C4X H5X1 H5X2
CONECT      C4X    4 C5X  O4X  C3X  H4X
CONECT      O4X    2 C4X  C1X
CONECT      C1X    4 O4X  O1X  C2X  H1X
CONECT      O1X    2 C1X HO1X
CONECT      C2X    4 C1X  O2X  C3X  H2X
CONECT      O2X    2 C2X HO2X
CONECT      C3X    4 C4X  C2X  O3X  H3X
CONECT      O3X    2 C3X HO3X
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
CONECT      H4X    1 C4X
CONECT      H1X    1 C1X
CONECT     HO1X    1 O1X
CONECT      H2X    1 C2X
CONECT     HO2X    1 O2X
CONECT      H3X    1 C3X
CONECT     HO3X    1 O3X
END   
HET    G1R             60
HETSYN     G1R GUANOSINE DIPHOSPHORIBOSE
HETNAM     G1R [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-
HETNAM   2 G1R YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R
HETNAM   3 G1R ,5S)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDR
HETNAM   4 G1R OGEN DIPHOSPHATE
FORMUL      G1R    C15 H23 N5 O15 P2

RESIDUE   G20     47
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   HO1
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   NE   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     3 C6   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C81  C9
CONECT      C81    4 N8  H811 H812 H813
CONECT      C9     4 N8   C91  H91  H92
CONECT      C91    4 C9   C92 H911 H912
CONECT      C92    4 C91 H921 H922 H923
CONECT      NE     3 C4   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HN1
CONECT      NH2    3 CZ  HN21 HN22
CONECT      HO1    1 O1B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT      HNE    1 NE
CONECT      HN1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
END   
HET    G20             47
HETNAM     G20 4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5-DI
HETNAM   2 G20 HYDRO-2H-PYRAN-2-CARBOXYLIC ACID
FORMUL      G20    C14 H23 N5 O5

RESIDUE   G21     57
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   HO1
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   NE   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     3 C6   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C81  C9
CONECT      C81    4 N8   C82 H811 H812
CONECT      C82    4 C81  CG  H821 H822
CONECT      CG     3 C82  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C9     4 N8   C91  H91  H92
CONECT      C91    4 C9   C92 H911 H912
CONECT      C92    4 C91 H921 H922 H923
CONECT      NE     3 C4  HNE1 HNE2
CONECT      HO1    1 O1B
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT     HNE1    1 NE
CONECT     HNE2    1 NE
END   
HET    G21             57
HETNAM     G21 5-ACETYLAMINO-4-AMINO-6-(PHENETHYLPROPYLCARBAMOYL)5,6-D
HETNAM   2 G21 IHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      G21    C20 H29 N3 O5

RESIDUE   G23     58
CONECT      C1     4 C7   C8   N1   H1
CONECT      C2     4 C3   N1   S1   H2
CONECT      C3     4 C2   C4   N2   H3
CONECT      C4     3 C3   N3   O1
CONECT      C5     4 C8   H51  H52  H53
CONECT      C6     4 C8   H61  H62  H63
CONECT      C7     3 C1   O3   O4
CONECT      C8     4 C1   C5   C6   S1
CONECT      C9     4 C22  N3   H91  H92
CONECT      C10    3 C11  N2   O2
CONECT      C11    4 C10  C13 H111 H112
CONECT      C12    3 C13  C17  H12
CONECT      C13    3 C11  C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C19  C23  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C9   C21  C23
CONECT      C23    3 C18  C22  H23
CONECT      N1     3 C1   C2   HN1
CONECT      N2     3 C3   C10  HN2
CONECT      N3     3 C4   C9   HN3
CONECT      O1     1 C4
CONECT      O2     1 C10
CONECT      O3     1 C7
CONECT      O4     2 C7   HO4
CONECT      S1     2 C2   C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO4    1 O4
END   
HET    G23             58
HETSYN     G23 GR123976
HETNAM     G23 (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5
HETNAM   2 G23 -DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      G23    C23 H27 N3 O4 S1

RESIDUE   G24     52
CONECT      CAF    3 CAB  CAG  HAF
CONECT      CAB    3 CAF  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAH  HAD
CONECT      CAH    3 CAD  CAG  HAH
CONECT      CAG    3 CAF  CAH  CAQ
CONECT      CAQ    4 CAG  CAP HAQ1 HAQ2
CONECT      CAP    3 CAQ  CAO  CBA
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CBA    3 CAP  OBC  CAZ
CONECT      OBC    2 CBA  HBC
CONECT      CAZ    3 CBA  CAY  HAZ
CONECT      CAY    3 CAZ  CAN  HAY
CONECT      CAN    3 CAO  CAY  CAM
CONECT      CAM    4 CAN  CAL HAM1 HAM2
CONECT      CAL    3 CAM  CAX  CAK
CONECT      CAX    3 CAL  CBB  CAW
CONECT      CBB    4 CAX HBB1 HBB2 HBB3
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAK    3 CAL  CAE  CAJ
CONECT      CAE    4 CAK HAE1 HAE2 HAE3
CONECT      CAJ    3 CAK  CAV  HAJ
CONECT      CAV    3 CAW  CAJ  OAU
CONECT      OAU    2 CAV  CAT
CONECT      CAT    4 OAU  CAS HAT1 HAT2
CONECT      CAS    3 CAT  OAR  OAI
CONECT      OAR    2 CAS  HAR
CONECT      OAI    1 CAS
CONECT      HAF    1 CAF
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAO    1 CAO
CONECT      HBC    1 OBC
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HAW    1 CAW
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HAJ    1 CAJ
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
xxCONECT      HAR    1 OAR
END   
HET    G24             52
HETSYN     G24 GC-24
HETNAM     G24 [4-(3-BENZYL-4-HYDROXYBENZYL)-3,5-DIMETHYLPHENOXY]ACETI
HETNAM   2 G24 C ACID
FORMUL      G24    C24 H24 O4

RESIDUE   G25     38
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    G25             38
HETNAM     G25 GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G25    C10 H14 N5 O8 P1

RESIDUE   G26     79
CONECT      C      4 C1   C5   C6   S
CONECT      C1     4 C    C7   N    H1
CONECT      C2     4 C3   N    S    H2
CONECT      C3     4 C2   C4   N2   H3
CONECT      C4     3 C3   N3   O1
CONECT      C5     4 C    H51  H52  H53
CONECT      C6     4 C    H61  H62  H63
CONECT      C7     3 C1   N1   O
CONECT      C8     4 C10  C19  N1   H8
CONECT      C9     4 C30  N3   H91  H92
CONECT      C10    4 C8   O4  H101 H102
CONECT      C11    3 C12  N2   O2
CONECT      C12    4 C11  C14 H121 H122
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C12  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C8   C23 H191 H192
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C27  C31  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C9   C29  C31
CONECT      C31    3 C26  C30  H31
CONECT      N      3 C1   C2   HN
CONECT      N1     3 C7   C8   HN1
CONECT      N2     3 C3   C11  HN2
CONECT      N3     3 C4   C9   HN3
CONECT      O      1 C7
CONECT      O1     1 C4
CONECT      O2     1 C11
CONECT      O4     2 C10  HO4
CONECT      S      2 C    C2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO4    1 O4
END   
HET    G26             79
HETSYN     G26 GR126045
HETNAM     G26 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETH
HETNAM   2 G26 YL-THIAZOLIDINE-4-CARBOXYLIC ACID (HYDROXYMETHYL-2-PHEN
HETNAM   3 G26 YLETHYL)AMIDE
FORMUL      G26    C32 H38 N4 O4 S1

RESIDUE   G27     42
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  C10
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   N1   H81  H82
CONECT      N1     3 C8   C7   C2
CONECT      C7     4 N1   C5   H71  H72
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C7   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    G27             42
HETNAM     G27 (3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDI
HETNAM   2 G27 NE-3,4-DIOL
FORMUL      G27    C15 H23 N1 O3

RESIDUE   G28     44
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1   HO1
CONECT      O1B    1 C1
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     3 C6   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C81  C9
CONECT      C81    4 N8   C82 H811 H812
CONECT      C82    4 C81 H821 H822 H823
CONECT      C9     4 N8   C91  H91  H92
CONECT      C91    4 C9  H911 H912 H913
CONECT      N4     3 C4  HN41 HN42
CONECT      HO1    1 O1A
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H823    1 C82
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    G28             44
HETNAM     G28 5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAMIDE-4,5-DIHYDRO-2H-
HETNAM   2 G28 PYRAN-2-CARBOXYLIC ACID
FORMUL      G28    C13 H23 N3 O5

RESIDUE   G2F     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      F2     1 C2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    G2F             23
HETNAM     G2F 2-DEOXY-2FLUORO-GLUCOSE
FORMUL      G2F    C6 H11 F1 O5

RESIDUE   G2H     19
CONECT      C1     4 C2   O11 H11A  H12
CONECT      C2     4 C1   C3   O1P  H2
CONECT      C3     4 C2   O31 H31A  H32
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O11    2 C1   H11
CONECT      O31    2 C3   H31
CONECT      O1P    2 C2   P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O4P    2 P    H4P
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H11    1 O11
CONECT      H31    1 O31
xxCONECT      H3P    1 O3P
xxCONECT      H4P    1 O4P
END   
HET    G2H             19
HETSYN     G2H GLYCEROL-2-PHOSPHATE
HETNAM     G2H 2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE
FORMUL      G2H    C3 H9 O6 P1

RESIDUE   G2L     48
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  CA'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA'    4 O3'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    G2L             48
HETNAM     G2L 3'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G2L    C13 H20 N5 O9 P1

RESIDUE   G2P     50
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG   HO1
CONECT      O2G    1 PG
CONECT      O3G    2 PG   HO2
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  C3A
CONECT      O1B    2 PB   HO4
CONECT      O2B    1 PB
CONECT      C3A    4 PB   PA  H3A1 H3A2
CONECT      PA     4 C3A  O1A  O2A  O5'
CONECT      O1A    2 PA   HO3
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
xxCONECT      HO1    1 O1G
xxCONECT      HO2    1 O3G
xxCONECT      HO3    1 O1A
xxCONECT      HO4    1 O1B
END   
HET    G2P             50
HETNAM     G2P PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER
FORMUL      G2P    C11 H18 N5 O13 P3

RESIDUE   G2R     59
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O5X
CONECT      O2B    1 PB
CONECT      O1B    2 PB  HO1B
CONECT      O5X    2 PB   C5X
CONECT      C5X    4 O5X  C4X H5X1 H5X2
CONECT      C4X    4 C5X  O4X  C3X  H4X
CONECT      O4X    2 C4X  C1X
CONECT      C1X    4 O4X  C2X H1X1 H1X2
CONECT      C2X    4 C1X  O2X  C3X  H2X
CONECT      O2X    2 C2X HO2X
CONECT      C3X    4 C4X  C2X  O3X  H3X
CONECT      O3X    2 C3X HO3X
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
CONECT      H4X    1 C4X
CONECT     H1X1    1 C1X
CONECT     H1X2    1 C1X
CONECT      H2X    1 C2X
CONECT     HO2X    1 O2X
CONECT      H3X    1 C3X
CONECT     HO3X    1 O3X
END   
HET    G2R             59
HETSYN     G2R GUANOSINE DIPHOSPHORIBOSE INTERMEDIATE
HETNAM     G2R [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-
HETNAM   2 G2R YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S
HETNAM   3 G2R )-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN D
HETNAM   4 G2R IPHOSPHATE
FORMUL      G2R    C15 H23 N5 O14 P2

RESIDUE   G2S     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  S1P  S2P  O5'
CONECT      S1P    1 P
CONECT      S2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
CONECT     HOP2    1 S2P
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT     H2'2    1 C2'
END   
HET    G2S             37
HETNAM     G2S GUANOSINE-5'-DITHIOPHOSPHORATE
FORMUL      G2S    C10 H14 N5 O5 P1 S2

RESIDUE   G31     39
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  C3M  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C3M    4 C3' H3M1 H3M2 H3M3
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
END   
HET    G31             39
HETNAM     G31 3'-METHYL-2',3'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G31    C11 H16 N5 O6 P1

RESIDUE   G32     40
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     2 C6   C6M
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C6M    4 O6  H6M1 H6M2 H6M3
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H6M1    1 C6M
CONECT     H6M2    1 C6M
CONECT     H6M3    1 C6M
END   
HET    G32             40
HETNAM     G32 O6-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G32    C11 H16 N5 O7 P1

RESIDUE   G33     40
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   C8M
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
END   
HET    G33             40
HETNAM     G33 8-METHYL-2'-DEOXYGUANOSINE 3'-MONOPHOSPHATE
FORMUL      G33    C11 H16 N5 O7 P1

RESIDUE   G34     83
CONECT      C8     4 C7   C9   H81  H82
CONECT      C5     4 C6   C4   C14  C15
CONECT      C6     4 C5   C7   C16  H6
CONECT      N1     3 C25  C28  C30
CONECT      C2     4 C1   C3   H21  H22
CONECT      C4     4 C5   C3   C9   H4
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      C1     4 C2   C9  H11A  H12
CONECT      C3     3 C2   C4   O1
CONECT      C7     4 C8   C6   H71  H72
CONECT      C9     4 C8   C4   C1   C10
CONECT      C10    4 C9   C11  C17  H10
CONECT      C11    4 O2   C10  C12  H11
CONECT      C12    4 C11  C13  C18  C19
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C5   C13  O3   H14
CONECT      C15    4 C5  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      C17    4 C10 H171 H172 H173
CONECT      C18    4 C12 H181 H182 H183
CONECT      C19    3 C12  C20  H19
CONECT      C20    3 C19 H201 H202
CONECT      O3     2 C14  C21
CONECT      C21    3 O3   O4   C22
CONECT      O4     1 C21
CONECT      C22    4 C21  S1  H221 H222
CONECT      S1     2 C22  C23
CONECT      C23    4 S1   C24  C29  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 N1   C24  C26  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 N1   C27  C29  H28
CONECT      C29    4 C23  C28 H291 H292
CONECT      C30    4 N1  H301 H302 H303
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H6     1 C6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      HO2    1 O2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    G34             83
HETNAM     G34 (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAME
HETNAM   2 G34 THYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]AN
HETNAM   3 G34 NULEN-8-YL {[(3-EXO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-
HETNAM   4 G34 YL]THIO}ACETATE
FORMUL      G34    C30 H47 N1 O4 S1

RESIDUE   G36     43
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      CM2    4 C1M HM21 HM22 HM23
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     2 C6   C1M
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      C1M    4 CM2  O6  H1M1 H1M2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
END   
HET    G36             43
HETNAM     G36 O6-ETHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      G36    C12 H18 N5 O7 P1

RESIDUE   G37    102
CONECT      C1     4 C20  C42  H11  H12
CONECT      C2     4 C20  C41  N1   H2
CONECT      C3     3 C4   N1   O1
CONECT      C4     4 C3   C6   N2   H4
CONECT      C5     4 C9   N2   S1   H5
CONECT      C6     4 C4   C7   C8   S1
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C5   C18  N3   H9
CONECT      C10    3 C11  N3   O2
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C9   N4   O3
CONECT      C19    4 C23  N4  H191 H192
CONECT      C20    4 C1   C2   O4   H20
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C28  C32  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  N5
CONECT      C30    3 C29  C31  N6
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      C33    3 C34  N5   N6
CONECT      C34    4 C33  N7  H341 H342
CONECT      C35    3 C36  C40  H35
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      C41    4 C2   C36 H411 H412
CONECT      C42    3 C1   N7   O5
CONECT      N1     3 C2   C3   HN1
CONECT      N2     3 C4   C5   HN2
CONECT      N3     3 C9   C10  HN3
CONECT      N4     3 C18  C19  HN4
CONECT      N5     3 C29  C33  HN5
CONECT      N6     2 C30  C33
CONECT      N7     3 C34  C42  HN7
CONECT      O1     1 C3
CONECT      O2     1 C10
CONECT      O3     1 C18
CONECT      O4     2 C20  HO4
CONECT      O5     1 C42
CONECT      S1     2 C5   C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      HN5    1 N5
CONECT      HN7    1 N7
CONECT      HO4    1 O4
END   
HET    G37            102
HETSYN     G37 GR137615
HETNAM     G37 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETH
HETNAM   2 G37 YL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2
HETNAM   3 G37 -YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE
FORMUL      G37    C42 H47 N7 O5 S1

RESIDUE   G38     38
CONECT      PA     4 O1A  O2A  O3P  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3P    2 PA   H3P
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  N    H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN3
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N      3 C3'  HN1  HN2
xxCONECT      H2A    1 O2A
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN3    1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    G38             38
HETNAM     G38 3'-AMINO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G38    C10 H15 N6 O6 P1

RESIDUE   G39     44
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   HO1
CONECT      C2     3 C1   C3   C7
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   C7   O7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   C81  H8
CONECT      C9     4 C8   C91  H91  H92
CONECT      C81    4 C8   C82 H811 H812
CONECT      C82    4 C81 H821 H822 H823
CONECT      C91    4 C9  H911 H912 H913
CONECT      N4     3 C4  HN41 HN42
CONECT      HO1    1 O1B
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H823    1 C82
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    G39             44
HETNAM     G39 5-N-ACETYL-3-(1-ETHYLPROPYL)-1-CYCLOHEXENE-1-CARBOXYLIC
HETNAM   2 G39  ACID
FORMUL      G39    C14 H24 N2 O4

RESIDUE   G3A     77
CONECT      O36    1 C36
CONECT      C36    3 O36  N31  C35
CONECT      N31    3 C36  C32 HN31
CONECT      C32    3 N31  N32  N33
CONECT      N32    3 C32 H321 H322
CONECT      N33    2 C32  C34
CONECT      C35    3 C36  C34  N37
CONECT      C34    3 N33  C35  N39
CONECT      N37    2 C35  C38
CONECT      C38    3 N37  N39  H38
CONECT      N39    3 C34  C38  C41
CONECT      C41    4 N39  O44  C42  H41
CONECT      O44    2 C41  C44
CONECT      C42    4 C41  O42  C43  H42
CONECT      O42    2 C42 HO42
CONECT      C43    4 C42  O43  C44  H43
CONECT      O43    2 C43 HO43
CONECT      C44    4 O44  C43  C45  H44
CONECT      C45    4 C44  O45 H451 H452
CONECT      O45    2 C45  PA
CONECT      PA     4 O45  O1A  O2A  O1
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O1     2 PA   PB
CONECT      PB     4 O1   O2B  O3B  O3A
CONECT      O2B    2 PB  HO2B
CONECT      O3B    1 PB
CONECT      O3A    2 PB   PG
CONECT      PG     4 O3A  O1G  O2G  O25
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HO2G
CONECT      O25    2 PG   C25
CONECT      C25    4 O25  C24 H251 H252
CONECT      C24    4 C25  C23  O24  H24
CONECT      C23    4 C24  O23  C22  H23
CONECT      O23    2 C23 HO23
CONECT      C22    4 C23  O22  C21  H22
CONECT      O22    2 C22 HO22
CONECT      O24    2 C24  C21
CONECT      C21    4 C22  O24  N19  H21
CONECT      N19    3 C21  C14  C18
CONECT      C14    3 N19  N13  C15
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C18    3 N19  N17  H18
CONECT      N17    2 C18  C15
CONECT      C15    3 C14  N17  C16
CONECT      C16    3 N11  C15  N16
CONECT      N16    3 C16 H161 H162
CONECT     HN31    1 N31
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H21    1 C21
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    G3A             77
HETNAM     G3A GUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE
FORMUL      G3A    C20 H27 N10 O17 P3

RESIDUE   G3D     48
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O3A    2 PB   PA
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P1
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      P1     4 O3'  O4P  O5P  O6P
CONECT      O4P    2 P1  HO4P
CONECT      O5P    2 P1  HO5P
CONECT      O6P    1 P1
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
xxCONECT     HO4P    1 O4P
xxCONECT     HO5P    1 O5P
END   
HET    G3D             48
HETNAM     G3D GUANOSINE-3'-MONOPHOSPHATE-5'-DIPHOSPHATE
FORMUL      G3D    C10 H16 N5 O14 P3

RESIDUE   G3H     17
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   H11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O1P  H31  H32
CONECT      O1P    2 C3   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    G3H             17
HETNAM     G3H GLYCERALDEHYDE-3-PHOSPHATE
FORMUL      G3H    C3 H7 O6 P1

RESIDUE   G3P     19
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O1P  H31  H32
CONECT      O1P    2 C3   P
CONECT      O4P    2 P   HOP4
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      P      4 O1P  O4P  O2P  O3P
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    G3P             19
HETNAM     G3P SN-GLYCEROL-3-PHOSPHATE
FORMUL      G3P    C3 H9 O6 P1

RESIDUE   G42     38
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   O8
CONECT      N7     3 C8   C5   H7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O8     1 C8
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H7     1 N7
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
END   
HET    G42             38
HETNAM     G42 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G42    C10 H14 N5 O8 P1

RESIDUE   G46     38
CONECT      P      4 O1P  S2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      S2P    2 P    HS
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      O2'    2 C2'  HB
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT      H1P    1 O1P
CONECT      HS     1 S2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      HB     1 O2'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
END   
HET    G46             38
HETNAM     G46 2'-DEOXY-GUANOSINE-5'-MONOTHIOPHOSPHATE
FORMUL      G46    C10 H14 N5 O7 P1 S1

RESIDUE   G47     44
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C6A  H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C6A    4 N2   C7A H6A1 H6A2
CONECT      C7A    4 C6A  SG  H7A1 H7A2
CONECT      SG     2 C7A  HS1
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      HS1    1 SG
END   
HET    G47             44
HETNAM     G47 N2-ETHANETHIOL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G47    C12 H18 N5 O7 P1 S1

RESIDUE   G48     48
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    G48             48
HETNAM     G48 2'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G48    C13 H20 N5 O9 P1

RESIDUE   G49     40
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CM2  H2
CONECT      CM2    4 N2  HM21 HM22 HM23
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    G49             40
HETNAM     G49 N2-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G49    C11 H16 N5 O7 P1

RESIDUE   G4D     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
END   
HET    G4D             23
HETNAM     G4D 4-DEOXY-ALPHA-D-GLUCOSE
FORMUL      G4D    C6 H12 O5

RESIDUE   G4P     53
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  PC
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      PC     4 O3'  O1C  O2C  O3C
CONECT      O1C    1 PC
CONECT      O2C    2 PC   H2C
CONECT      O3C    2 PC   PD
CONECT      PD     4 O3C  O1D  O2D  O3D
CONECT      O1D    1 PD
CONECT      O2D    2 PD   H2D
CONECT      O3D    2 PD   H3D
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
xxCONECT      H2C    1 O2C
xxCONECT      H2D    1 O2D
xxCONECT      H3D    1 O3D
END   
HET    G4P             53
HETNAM     G4P GUANOSINE-5',3'-TETRAPHOSPHATE
FORMUL      G4P    C10 H17 N5 O17 P4

RESIDUE   G4S     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      S      4 O4   O7   O8   O9
CONECT      O7     1 S
CONECT      O8     1 S
CONECT      O9     2 S    HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      HO4    1 O9
END   
HET    G4S             28
HETNAM     G4S D-GALACTOSE-4-SULFATE GROUP
FORMUL      G4S    C6 H12 O9 S1

RESIDUE   G50     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O4
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O5
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   O1
CONECT      C7     3 C5   C8   O2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      O1     2 C6   HA
CONECT      O2     1 C7
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O3
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O3     2 C13  HB
CONECT      O4     2 C2   H4
CONECT      O5     2 C4   H5
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H4     1 O4
CONECT      HA     1 O1
CONECT      H5     1 O5
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      HB     1 O3
END   
HET    G50             34
HETNAM     G50 3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1-
HETNAM   2 G50 ONE
FORMUL      G50    C15 H14 O5

RESIDUE   G5P     87
CONECT      PE     4 O1E  O2E  O3D  O5F
CONECT      O1E    2 PE   H1E
CONECT      O2E    1 PE
CONECT      PD     4 O1D  O2D  O3D  O3G
CONECT      O1D    2 PD   H1D
CONECT      O2D    1 PD
CONECT      O3D    2 PE   PD
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG   H1G
CONECT      O2G    1 PG
CONECT      O3G    2 PD   PG
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PG   PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  O2'  C1'  H10
CONECT      O2'    2 C2'  H11
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O5F    2 PE   C5F
CONECT      C5F    4 O5F  C4F H11X  H12
CONECT      C4F    4 C5F  O4F  C3F  H1
CONECT      O4F    2 C4F  C1F
CONECT      C1F    4 O4F  C2F  N9A  H2
CONECT      C2F    4 C1F  O2F  C3F  H2'
CONECT      O2F    2 C2F  H3
CONECT      C3F    4 C4F  C2F  O3F  H3'
CONECT      O3F    2 C3F  H4
CONECT      N9A    3 C1F  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H6
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H5
xxCONECT      H1E    1 O1E
xxCONECT      H1D    1 O1D
xxCONECT      H1G    1 O1G
xxCONECT      H1B    1 O1B
xxCONECT      H1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H7     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H11X    1 C5F
CONECT      H12    1 C5F
CONECT      H1     1 C4F
CONECT      H2     1 C1F
CONECT      H2'    1 C2F
CONECT      H3     1 O2F
CONECT      H3'    1 C3F
CONECT      H4     1 O3F
CONECT      H6     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H5     1 C8A
END   
HET    G5P             87
HETNAM     G5P P1-(5'-ADENOSYL)-P5-(5'-GUANOSYL) PENTAPHOSPHATE
FORMUL      G5P    C20 H29 N10 O23 P5

RESIDUE   G6D     23
CONECT      C1     4 C2   O5   O1   H1
CONECT      O2     2 C2   HO2
CONECT      C2     4 C1   O2   C3A  HC2
CONECT      C3A    4 C2   O3A  C4A HCA3
CONECT      O3A    2 C3A HOA3
CONECT      C4A    4 C3A  O4A  C5A HCA4
CONECT      O4A    2 C4A HOA4
CONECT      C5A    4 C4A  O5   C6A HCA5
CONECT      O5     2 C1   C5A
CONECT      C6A    4 C5A HC61 HC62 HC63
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      HC2    1 C2
CONECT     HCA3    1 C3A
CONECT     HOA3    1 O3A
CONECT     HCA4    1 C4A
CONECT     HOA4    1 O4A
CONECT     HCA5    1 C5A
CONECT     HC61    1 C6A
CONECT     HC62    1 C6A
CONECT     HC63    1 C6A
CONECT      HO1    1 O1
END   
HET    G6D             23
HETNAM     G6D 6-DEOXY-ALPHA-D-GLUCOSE
FORMUL      G6D    C6 H12 O5

RESIDUE   G6P     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
END   
HET    G6P             29
HETNAM     G6P ALPHA-D-GLUCOSE-6-PHOSPHATE
FORMUL      G6P    C6 H13 O9 P1

RESIDUE   G6Q     29
CONECT      C1     3 C2   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    G6Q             29
HETNAM     G6Q GLUCOSE-6-PHOSPHATE
FORMUL      G6Q    C6 H13 O9 P1

RESIDUE   G6S     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   S
CONECT      S      4 O6   O7   O8   O9
CONECT      O7     1 S
CONECT      O8     1 S
CONECT      O9     2 S    HO5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O9
END   
HET    G6S             28
HETNAM     G6S D-GALACTOSE-6-SULFATE
FORMUL      G6S    C6 H12 O9 S1

RESIDUE   G7M     42
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C8   CN7  C5
CONECT      CN7    4 N7  HN71 HN72 HN73
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN71    1 CN7
CONECT     HN72    1 CN7
CONECT     HN73    1 CN7
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    G7M             42
HETNAM     G7M N7-METHYL-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G7M    C11 H17 N5 O8 P1 1+

RESIDUE   G80     76
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      C1     4 C2   C9  H11A  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 O1   C2   C4
CONECT      C4     4 C3   C5   C9   H4
CONECT      C5     4 C4   C6   C14  C15
CONECT      C6     4 C5   C7   C16  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C1   C4   C8   C10
CONECT      C10    4 C9   C11  C17  H10
CONECT      C11    4 O2   C10  C12  H11
CONECT      C12    4 C11  C13  C18  C19
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C5   C13  O3   H14
CONECT      C15    4 C5  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      C17    4 C10 H171 H172 H173
CONECT      C18    4 C12 H181 H182 H183
CONECT      C19    3 C12  C20  H19
CONECT      C20    3 C19 H201 H202
CONECT      O3     2 C14  C21
CONECT      C21    3 O3   O4   C22
CONECT      O4     1 C21
CONECT      C22    4 C21  S1  H221 H222
CONECT      S1     2 C22  C23
CONECT      C23    4 S1   C24  C26  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N1  H251 H252
CONECT      C27    4 C26  N1  H271 H272
CONECT      C26    4 C23  C27 H261 H262
CONECT      N1     3 C25  C27  HN1
CONECT      HO2    1 O2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HN1    1 N1
END   
HET    G80             76
HETNAM     G80 (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAME
HETNAM   2 G80 THYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]AN
HETNAM   3 G80 NULEN-8-YL (PIPERIDIN-4-YLTHIO)ACETATE
FORMUL      G80    C27 H43 N1 O4 S1

RESIDUE   G88     25
CONECT      O6     1 C6
CONECT      C6     3 O6   O7   C5
CONECT      O7     2 C6   H7
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      C4     4 C5   C2  H4C1 H4C2
CONECT      C2     4 C4   C3   C1   H2
CONECT      C3     3 C2   O5   O4
CONECT      O5     2 C3   H5
CONECT      O4     1 C3
CONECT      C1     4 C2   P1  H1C1 H1C2
CONECT      P1     4 C1   O2   O3   O1
CONECT      O2     1 P1
CONECT      O3     2 P1   H3
CONECT      O1     2 P1   H1
CONECT      H7     1 O7
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H2     1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H5     1 O5
CONECT      H3     1 O3
CONECT      H1     1 O1
END   
HET    G88             25
HETNAM     G88 (2S)-2-(PHOSPHONOMETHYL)PENTANEDIOIC ACID
FORMUL      G88    C6 H11 O7 P1

RESIDUE    GA      1
END   
HET    GA               1
HETNAM     GA  GALLIUM (III) ION
FORMUL      GA     Ga1 3+

RESIDUE   GA0     51
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1  HA11 HA12
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CD3  CA3
CONECT      CD3    4 N3   CG3 HD31 HD32
CONECT      CA3    4 N3   CB3  C3   HA3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CD3  CB3 HG31 HG32
CONECT      C3     3 CA3  O3   NN
CONECT      O3     1 C3
CONECT      NN     3 C3   C4   HNN
CONECT      C4     3 NN   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C4   C12  H13
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT      HNN    1 NN
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    GA0             51
HETSYN     GA0 GLYCYL-ALANYL-PROLINE-BETA-NAPHTHYLAMIDE
HETNAM     GA0 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE
FORMUL      GA0    C20 H24 N4 O3

RESIDUE   GA2     31
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   N2
CONECT      C4     3 N9   N3   C5
CONECT      C8     3 N9   N7   H8
CONECT      C4'    4 O4'  C2' H4'1 H4'2
CONECT      O4'    2 C4' HO4'
CONECT      C3'    4 O3'  C2' H3'1 H3'2
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C4'  C3'  O1'  H2'
CONECT      O1'    2 C2'  C1'
CONECT      C1'    4 O1'  N9  H1'1 H1'2
CONECT      N9     3 C4   C8   C1'
CONECT      N3     2 C2   C4
CONECT      N2     3 C2  HN21 HN22
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C8   C5
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     HO4'    1 O4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GA2             31
HETNAM     GA2 9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE
FORMUL      GA2    C9 H13 N5 O4

RESIDUE   GA4     48
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O31  C4   H3
CONECT      O31    2 C3   HO3
CONECT      C4     4 C3   C5   C18  C19
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   HO7
CONECT      C8     4 C6   C9   C14  C15
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   O92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C16  H13
CONECT      C14    4 C8   C13 H141 H142
CONECT      C15    4 C8   C16 H151 H152
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16 H171 H172
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    3 C4   O91  O92
CONECT      O91    1 C19
CONECT      O92    2 C10  C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O31
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O72
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    GA4             48
HETNAM     GA4 GIBBERELLIN A4
FORMUL      GA4    C19 H24 O5

RESIDUE   GA9     44
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL3
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C2   C6   C10
CONECT      C12    4 C10  C13  C19  O1
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  BR1
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C12  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  BR2
CONECT      C22    3 C21  C23  O4
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O1     2 C1   C12
CONECT      O2     1 C1
CONECT      O4     2 C22  HO4
CONECT      O3     2 C16  HO3
CONECT      BR1    1 C15
CONECT      BR2    1 C21
CONECT      CL3    1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HO4    1 O4
CONECT      HO3    1 O3
END   
HET    GA9             44
HETSYN     GA9 4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN
HETNAM     GA9 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[D
HETNAM   2 GA9 E]ISOCHROMEN-1-ONE
FORMUL      GA9    C24 H13 Br2 Cl1 O4

RESIDUE   GAA     36
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   C12  O1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N1     3 C9   O7   O8
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 N1
CONECT      O8     1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GAA             36
HETNAM     GAA METANITROPHENYL-ALPHA-D-GALACTOSIDE
FORMUL      GAA    C12 H15 N1 O8

RESIDUE   GAB     17
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N3     3 C3  HN31 HN32
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    GAB             17
HETSYN     GAB GABACULINE
HETNAM     GAB 3-AMINOBENZOIC ACID
FORMUL      GAB    C7 H7 N1 O2

RESIDUE   GAC     89
CONECT      C1A    4 C2A  C7A  N4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  C7A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      C7A    4 C1A  C5A H7A1 H7A2
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A HOA4
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 C2B  O5B  O4C  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  N4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      N4B    3 C1A  C4B  HN4
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O5B    2 C1B  C5B
CONECT      C1C    4 C2C  O5C  O4D  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C1B  C4C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      C1D    4 C2D  O1D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O1D    2 C1D HOD1
CONECT      O2D    2 C2D HOD2
CONECT      O3D    2 C3D HOD3
CONECT      O4D    2 C1C  C4D
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HOD6
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA4    1 O4A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT      HN4    1 N4B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC6    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HOD1    1 O1D
CONECT     HOD2    1 O2D
CONECT     HOD3    1 O3D
CONECT     HOD6    1 O6D
END   
HET    GAC             89
HETNAM     GAC DIHYDRO-ACARBOSE
FORMUL      GAC    C25 H45 N1 O18

RESIDUE   GAD     19
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6   H6B
CONECT      O5     2 C1   C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H6B    1 O6B
END   
HET    GAD             19
HETNAM     GAD 2,6-ANHYDRO-3-DEOXY-D-ERYTHRO-HEX-2-ENONIC ACID
FORMUL      GAD    C6 H8 O5

RESIDUE   GAF     23
CONECT      C1     4 C2   O5   O1  H1C1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O1     2 C1   H1
CONECT     H1C1    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H1     1 O1
END   
HET    GAF             23
HETSYN     GAF 2-DEOXY-2-FLUORO-GALACTOSE
HETNAM     GAF 2-DEOXY-2-FLUORO-ALPHA-D-LYXO-HEXOPYRANOSE
FORMUL      GAF    C6 H11 F1 O5

RESIDUE   GAG     12
CONECT      O20    2 C2   H20
CONECT      C2     3 O20  C1   N3
CONECT      C1     3 C2   COO  C5
CONECT      COO    3 C1   O12  O11
CONECT      O12    2 COO  H12
CONECT      O11    1 COO
CONECT      C5     3 C1   O4   H5
CONECT      O4     2 C5   N3
CONECT      N3     2 C2   O4
CONECT      H20    1 O20
xxCONECT      H12    1 O12
CONECT      H5     1 C5
END   
HET    GAG             12
HETNAM     GAG 3-HYDROXYISOXAZOLE-4-CARBOXYLIC ACID
FORMUL      GAG    C4 H3 N1 O4

RESIDUE   GAH    116
CONECT      C1     4 C6   C2  H11A  H12
CONECT      C6     4 C1   C7   C5   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   N11  N10
CONECT      N11    2 C9   H11
CONECT      N10    3 C9  H101 H102
CONECT      C5     4 C6   C4   H51 H52A
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C12  C2   H3
CONECT      C12    3 C3   N14  O13
CONECT      N14    3 C12  C15  H14
CONECT      C15    4 N14  C17  C16  H15
CONECT      C17    3 C15  N25  O24
CONECT      N25    3 C17  C28  C26
CONECT      C28    4 N25  C29  C27  H28
CONECT      C29    3 C28  N31  O30
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C41  C33  H32
CONECT      C41    3 C32  N43  O42
CONECT      N43    3 C41  C44  H43
CONECT      C44    4 N43  C48  C45  H44
CONECT      C48    4 C44  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  N52 H511 H512
CONECT      N52    3 C51  C53  H52
CONECT      C53    3 N52  N55  N54
CONECT      N55    2 C53  H55
CONECT      N54    3 C53 H541 H542
CONECT      C45    3 C44  N47  O46
CONECT      N47    3 C45 H471 H472
CONECT      O46    1 C45
CONECT      O42    1 C41
CONECT      C33    4 C32  C34 H331 H332
CONECT      O30    1 C29
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 N25  C27 H261 H262
CONECT      O24    1 C17
CONECT      C16    4 C15  C18 H161 H162
CONECT      O13    1 C12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C18    4 C16  C23  C19  H18
CONECT      C23    4 C18  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C18  C20 H191 H192
CONECT      C34    3 C33  C39  C35
CONECT      C39    3 C34  C38  H39
CONECT      C38    3 C39  C37  H38
CONECT      C37    3 C38  O40  C36
CONECT      O40    2 C37  H40
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C34  C36  H35
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H11    1 N11
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H51    1 C5
CONECT     H52A    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H14    1 N14
CONECT      H15    1 C15
CONECT      H28    1 C28
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT      H43    1 N43
CONECT      H44    1 C44
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 N52
CONECT      H55    1 N55
CONECT     H541    1 N54
CONECT     H542    1 N54
CONECT     H471    1 N47
CONECT     H472    1 N47
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H40    1 O40
CONECT      H36    1 C36
CONECT      H35    1 C35
END   
HET    GAH            116
HETSYN     GAH TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEX
HETSYN   2 GAH YLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMID
HETSYN   3 GAH E
HETNAM     GAH N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CY
HETNAM   2 GAH CLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL]
HETNAM   3 GAH CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAM
HETNAM   4 GAH IDE
FORMUL      GAH    C38 H61 N11 O6

RESIDUE   GAI      9
CONECT      C      3 N1   N2   N3
CONECT      N1     2 C    HN1
CONECT      N2     3 C   HN21 HN22
CONECT      N3     3 C   HN31 HN32
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    GAI              9
HETNAM     GAI GUANIDINE
FORMUL      GAI    C1 H5 N3

RESIDUE   GAJ     33
CONECT      O2     1 S
CONECT      S      4 O2   O1   N4   C1
CONECT      O1     1 S
CONECT      N4     2 S    C14
CONECT      C14    3 N4   N    N3
CONECT      N      3 C14  N1   H
CONECT      N1     2 N    N2
CONECT      N2     2 N1   N3
CONECT      N3     3 C14  N2   H3
CONECT      C1     3 S    C    C2
CONECT      C      3 C1   C5   HA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   HB
CONECT      C4     3 C3   O7   C5
CONECT      O7     2 C4   C6
CONECT      C6     3 O7   C8   C12
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  C13
CONECT      C13    3 C12  C5   O
CONECT      C5     3 C    C4   C13
CONECT      O      1 C13
CONECT      H      1 N
CONECT      H3     1 N3
CONECT      HA     1 C
CONECT      H2     1 C2
CONECT      HB     1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    GAJ             33
HETSYN     GAJ N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE
HETSYN   2 GAJ -2-SULFONAMIDE
HETNAM     GAJ N-TETRAZOL-5-YL 9-OXO-9H-XANTHENE-2 SULPHONAMIDE
FORMUL      GAJ    C14 H9 N5 O4 S1

RESIDUE   GAL     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GAL             24
HETNAM     GAL BETA-D-GALACTOSE
FORMUL      GAL    C6 H12 O6

RESIDUE   GAM     22
CONECT      CB2    4 CA   H21  H22  H23
CONECT      CB1    4 CG   CA   H11  H12
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HO1
CONECT      OE2    1 CD
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HOX
CONECT      CA     4 CB2  CB1  C    N
CONECT      N      3 CA   HN1  HN2
CONECT      H21    1 CB2
CONECT      H22    1 CB2
CONECT      H23    1 CB2
CONECT      H11    1 CB1
CONECT      H12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HO1    1 OE1
CONECT      HOX    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    GAM             22
HETNAM     GAM ALPHA-METHYL-L-GLUTAMIC ACID
FORMUL      GAM    C6 H11 N1 O4

RESIDUE   GAN     93
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   C4   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     3 C2   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   HN6
CONECT      C7     4 N6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     3 C7   C10  C20
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12  C19  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C11  N22 H191 H192
CONECT      C20    4 C9   C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C19  C21  C23
CONECT      C23    4 N22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    3 C23  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  HN7
CONECT      C28    4 N27  C29  C32  H28
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    3 C28  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  HN4
CONECT      C35    4 N34  C37  C40  H35
CONECT      C37    4 C35  C38  C39  H37
CONECT      C38    4 C37 H381 H382 H383
CONECT      C39    4 C37 H391 H392 H393
CONECT      C40    3 C35  O36  O41
CONECT      O36    1 C40
CONECT      O41    2 C40  C42
CONECT      C42    4 O41 H421 H422 H423
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HN7    1 N27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      HN4    1 N34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    GAN             93
HETNAM     GAN 2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-
HETNAM   2 GAN 1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER
FORMUL      GAN    C32 H51 N5 O5

RESIDUE   GAO     38
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    GAO             38
HETNAM     GAO GUANINE ARABINOSE-5'-PHOSPHATE
FORMUL      GAO    C10 H14 N5 O8 P1

RESIDUE   GAP     44
CONECT      N      4 CA   H1   H2A  H3
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    O3A
CONECT      O      1 C
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      O3A    2 C    PA
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 PA   C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1     1 N
CONECT      H2A    1 N
CONECT      H3     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    GAP             44
HETNAM     GAP GLYCYL-ADENOSINE-5'-PHOSPHATE
FORMUL      GAP    C12 H17 N6 O8 P1

RESIDUE   GAQ     17
CONECT      O5     1 C5
CONECT      C5     3 O5   C4   H55
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   O1   H1   H11
CONECT      O1     2 C1   HO1
CONECT      H55    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      H11    1 C1
CONECT      HO1    1 O1
END   
HET    GAQ             17
HETNAM     GAQ 5-HYDROXYPENTANAL
FORMUL      GAQ    C5 H10 O2

RESIDUE   GAR     31
CONECT      C1     4 O6   C2   C5   H1
CONECT      O6     2 C1   HO6
CONECT      C2     4 C1   O8   C3   H2
CONECT      O8     2 C2   HO8
CONECT      C3     4 C2   O4   N19  H3
CONECT      O4     2 C3   C5
CONECT      C5     4 C1   O4   C10  H5
CONECT      C10    4 C5   O12 H101 H102
CONECT      O12    2 C10  P15
CONECT      N19    3 C3   C21  H19
CONECT      C21    3 N19  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  N24 H231 H232
CONECT      N24    3 C23 H241 H242
CONECT      P15    4 O12  O16  O17  O18
CONECT      O16    1 P15
CONECT      O17    1 P15
CONECT      O18    1 P15
CONECT      H1     1 C1
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H19    1 N19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    GAR             31
HETNAM     GAR GLYCINAMIDE RIBONUCLEOTIDE
FORMUL      GAR    C7 H13 N2 O8 P1 2-

RESIDUE   GAS     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N7   C1A  H7
CONECT      N7     3 C7   C8   HN7
CONECT      C1A    3 C7   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C8     3 N7   N8   N11
CONECT      N8     2 C8   C9
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    3 C9   O1   O2
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT      N11    3 C8   C1B  HN1
CONECT      C1B    3 N11  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C7B  C5B
CONECT      C7B    2 C4B  N7B
CONECT      N7B    1 C7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      HN7    1 N7
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO2    1 O2
CONECT      HN1    1 N11
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    GAS             49
HETNAM     GAS N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC AC
HETNAM   2 GAS ID
FORMUL      GAS    C23 H20 N4 O2

RESIDUE   GAT     36
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   C12  O1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N1     3 C10 HN11 HN12
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GAT             36
HETSYN     GAT P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE
HETNAM     GAT 4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE
FORMUL      GAT    C12 H17 N1 O6

RESIDUE   GAU     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   HE2
CONECT      OE1    1 CD
CONECT      C      4 CA   OXT  HO1  HO2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      HO1    1 C
CONECT      HO2    1 C
CONECT      HXT    1 OXT
END   
HET    GAU             20
HETSYN     GAU L-GLUTAMOL
HETNAM     GAU (4S)-4-AMINO-5-HYDROXYPENTANOIC ACID
FORMUL      GAU    C5 H11 N1 O3

RESIDUE    GB     10
CONECT      P1     4 O1   O2   C1   O3
CONECT      O1     2 P1   HO1
CONECT      O2     1 P1
CONECT      C1     4 P1   H1   H2   H3
xxCONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      O3     2 P1   HO3
xxCONECT      HO3    1 O3
END   
HET    GB              10
HETNAM     GB  METHYLPHOSPHONIC ACID ESTER GROUP
FORMUL      GB     C1 H5 O3 P1

RESIDUE   GB1     38
CONECT      C15    3 C14  C10  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  C8
CONECT      C8     4 C10  C9   N7   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      N7     3 C8   C6   HN7
CONECT      C6     4 N7   C5   H61  H62
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C2   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
CONECT      HN7    1 N7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GB1             38
HETNAM     GB1 (2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METH
HETNAM   2 GB1 YL)PYRROLIDINE-3,4-DIOL
FORMUL      GB1    C13 H20 N2 O3

RESIDUE   GB2     38
CONECT      C8     4 N7   C10  C9   H8
CONECT      N7     3 C8   C6   HN7
CONECT      C6     4 N7   C5   H61  H62
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C2   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C15    3 C14  C10  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C8   C15  C11
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
END   
HET    GB2             38
HETNAM     GB2 (2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METH
HETNAM   2 GB2 YL)PYRROLIDINE-3,4-DIOL
FORMUL      GB2    C13 H20 N2 O3

RESIDUE   GB3     41
CONECT      C15    3 C14  C10  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  C8
CONECT      C8     4 C10  C9   N7   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      N7     3 C8   C6   HN7
CONECT      C6     4 N7   C5   H61  H62
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C2   HN1
CONECT      C2     4 N1   C3   C21  H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C21    4 C2  H211 H212 H213
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
CONECT      HN7    1 N7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    GB3             41
HETNAM     GB3 (2R,3R,4S,5R)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}M
HETNAM   2 GB3 ETHYL)-5-METHYLPYRROLIDINE-3,4-DIOL
FORMUL      GB3    C14 H22 N2 O3

RESIDUE   GB4     21
CONECT      O12    1 C11
CONECT      C11    3 O12  N13  C10
CONECT      N13    3 C11  O14 HN13
CONECT      O14    2 N13 HO14
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C1   H9
CONECT      C1     3 C9   C6   C2
CONECT      C6     3 C1   CL8  C5
CONECT      CL8    1 C6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   CL7
CONECT      CL7    1 C4
CONECT     HN13    1 N13
CONECT     HO14    1 O14
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    GB4             21
HETSYN     GB4 2,4-DICHLOROCINNAMYLHYDROXAMATE
HETNAM     GB4 (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE
FORMUL      GB4    C9 H7 Cl2 N1 O2

RESIDUE   GB5     21
CONECT      O12    1 C11
CONECT      C11    3 O12  N13  C10
CONECT      N13    3 C11  O14 HN13
CONECT      O14    2 N13 HO14
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C1   H9
CONECT      C1     3 C9   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HN13    1 N13
CONECT     HO14    1 O14
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    GB5             21
HETSYN     GB5 4-CHLOROCINNAMYLHYDROXAMATE
HETNAM     GB5 (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE
FORMUL      GB5    C9 H8 Cl1 N1 O2

RESIDUE   GBC     21
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   O1   O2
CONECT      N3     3 C3  HN31 HN32
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HO2    1 O2
END   
HET    GBC             21
HETNAM     GBC GABACULINE
FORMUL      GBC    C7 H11 N1 O2

RESIDUE   GBD     11
CONECT      O13    2 C1   H13
CONECT      C1     3 O13  O11  C3
CONECT      O11    1 C1
CONECT      C3     3 C1   N2   C4
CONECT      N2     2 C3   S1
CONECT      S1     2 N2   N5
CONECT      C4     3 C3   O4   N5
CONECT      O4     2 C4   HO4
CONECT      N5     2 S1   C4
CONECT      H13    1 O13
CONECT      HO4    1 O4
END   
HET    GBD             11
HETNAM     GBD 4-HYDROXY-1,2,5-THIADIAZOLE-3-CARBOXYLIC ACID
FORMUL      GBD    C3 H2 N2 O3 S1

RESIDUE   GBI     50
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C'
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT      C'     4 SG2  C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  I3'  C4'
CONECT      I3'    1 C3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO1    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    GBI             50
HETNAM     GBI S-(3-IODOBENZYL)GLUTATHIONE
FORMUL      GBI    C17 H22 I1 N3 O6 S1

RESIDUE   GBL     12
CONECT      CA     4 C    CB  HAC1 HAC2
CONECT      C      3 CA   O    OD
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   OD  HGC1 HGC2
CONECT      OD     2 C    CG
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
END   
HET    GBL             12
HETSYN     GBL DIHYDROFURAN-2(3H)-ONE
HETNAM     GBL GAMMA-BUTYROLACTONE
FORMUL      GBL    C4 H6 O2

RESIDUE   GBN     29
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C1R  H21  H22
CONECT      C3     4 C1R  C    H31  H32
CONECT      C1R    4 C2   C3   C2R  C6R
CONECT      C2R    4 C1R  C3R H2R1 H2R2
CONECT      C3R    4 C2R  C4R H3R1 H3R2
CONECT      C4R    4 C3R  C5R H4R1 H4R2
CONECT      C5R    4 C4R  C6R H5R1 H5R2
CONECT      C6R    4 C1R  C5R H6R1 H6R2
CONECT      C      3 C3   OA   OB
CONECT      OA     2 C    HOA
CONECT      OB     1 C
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H2R1    1 C2R
CONECT     H2R2    1 C2R
CONECT     H3R1    1 C3R
CONECT     H3R2    1 C3R
CONECT     H4R1    1 C4R
CONECT     H4R2    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     H6R1    1 C6R
CONECT     H6R2    1 C6R
CONECT      HOA    1 OA
END   
HET    GBN             29
HETSYN     GBN GABAPENTIN
HETNAM     GBN [1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID
FORMUL      GBN    C9 H17 N1 O2

RESIDUE   GBP     54
CONECT      C      3 OT1  OT2  CA
CONECT      OT1    2 C   HOT1
CONECT      OT2    1 C
CONECT      N      3 CA  H11N H12N
CONECT      CA     4 C    N    CB   HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CB2    4 SG2  CA2 HB21 HB22
CONECT      SG2    2 CB2  CD2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE   N2
CONECT      OE     1 CD
CONECT      N2     3 CD   CA2 HN21
CONECT      CA2    4 CB2  N2   C2   HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3  HO31
CONECT      NE2    3 OF2  CD2  CG2
CONECT      OF2    2 NE2 HOF2
CONECT      CD2    4 SG2  NE2  OZ1  HD2
CONECT      OZ1    2 CD2 HOZ1
CONECT      CG2    3 NE2  CL1  CL2
CONECT      CL1    3 CG2  CM1  HL1
CONECT      CL2    3 CG2  CM2  HL2
CONECT      CM1    3 CL1  CZ   HM1
CONECT      CM2    3 CL2  CZ   HM2
CONECT      CZ     3 CM1  CM2  BR
CONECT      BR     1 CZ
CONECT     HOT1    1 OT1
CONECT     H11N    1 N
CONECT     H12N    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HN21    1 N2
CONECT      HA2    1 CA2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HO31    1 O32
CONECT     HOF2    1 OF2
CONECT      HD2    1 CD2
CONECT     HOZ1    1 OZ1
CONECT      HL1    1 CL1
CONECT      HL2    1 CL2
CONECT      HM1    1 CM1
CONECT      HM2    1 CM2
END   
HET    GBP             54
HETNAM     GBP S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)GLUTATHIONE
FORMUL      GBP    C17 H23 Br1 N4 O8 S1

RESIDUE   GBS     22
CONECT      CD     3 OD   C1   OXT
CONECT      OD     1 CD
CONECT      C1     3 CD   C21  C22
CONECT      C21    3 C1   C31  H21
CONECT      C22    3 C1   C32  H22
CONECT      C31    3 C21  C4   H31
CONECT      C32    3 C22  C4   H32
CONECT      C4     3 C31  C32  NE
CONECT      NE     3 C4   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ   HH2
CONECT      OXT    2 CD   HXT
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT      HH2    1 NH2
CONECT      HXT    1 OXT
END   
HET    GBS             22
HETNAM     GBS 4-GUANIDINOBENZOIC ACID
FORMUL      GBS    C8 H9 N3 O2

RESIDUE   GBX     70
CONECT      O2     1 C2
CONECT      C1     3 CA1  O11  O12
CONECT      C2     3 O2   N3   CA2
CONECT      C3     3 CA3  O31  O32
CONECT      N1     3 CA1 HN11 HN12
CONECT      C7     3 O7   C8   C2'
CONECT      N2     3 CD1  CA2  HN2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 N2   CG1  OE1
CONECT      OE1    1 CD1
CONECT      CA2    4 C2   N2   CB2  HA2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C10
CONECT      CA3    4 C3   N3  HA31 HA32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT      O7     1 C7
CONECT      C8     3 C7   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 SG2  C9   C3'  H10
CONECT      C1'    3 C2'  C11  H1'
CONECT      C2'    3 C7   C1'  C3'
CONECT      C3'    3 C10  C2'  C13
CONECT      C4'    3 C5'  C13  H4'
CONECT      C5'    3 C4'  C16  H5'
CONECT      C6'    3 C7'  C16  H6'
CONECT      C7'    3 C6'  C8'  H7'
CONECT      C8'    3 C7'  C18  H8'
CONECT      C9'    3 C9A  C18  H9'
CONECT      C9A    3 C9'  C11  H9A
CONECT      C11    3 C1'  C9A  C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C3'  C4'  C12
CONECT      C16    3 C5'  C6'  C17
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C8'  C9'  C17
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HA1    1 CA1
CONECT      H12    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT      H9A    1 C9A
END   
HET    GBX             70
HETSYN     GBX GLUTATHIONE CONJUGATE OF (+)-ANTI-BPDE
HETNAM     GBX 2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOYL)-2-(9-HYDROXY-7,8
HETNAM   2 GBX -DIOXO-7,8,9,10-TETRAHYDRO-BENZO[DEF]CHRYSEN-10-YLSULFA
HETNAM   3 GBX NYL)-ETHYLCARBAMOYL]-BUTYRIC ACID
FORMUL      GBX    C30 H27 N3 O9 S1

RESIDUE   GC1     22
CONECT      O4     2 C4   HO4
CONECT      C1     4 C2   O5   H1   H11
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6A    2 C6  HO6A
CONECT      O6B    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H11    1 C1
CONECT      HO4    1 O4
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT     HO6A    1 O6A
END   
HET    GC1             22
HETNAM     GC1 2,6-ANHYDRO-L-GULONIC ACID
FORMUL      GC1    C6 H10 O6

RESIDUE   GC4     22
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HOB    1 O6B
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO1    1 O1
END   
HET    GC4             22
HETNAM     GC4 4-DEOXY-D-GLUCURONIC ACID
FORMUL      GC4    C6 H10 O6

RESIDUE   GC7     34
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   NH1  NH2  H9
CONECT      NH1    3 C9  HH11 HH12
CONECT      NH2    3 C9  HH21 HH22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    GC7             34
HETNAM     GC7 1-GUANIDINIUM-7-AMINOHEPTANE
FORMUL      GC7    C8 H22 N4

RESIDUE   GCA     50
CONECT      C1     3 C2   C6   CG
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   CP
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   CQ
CONECT      C6     3 C1   C5   H61
CONECT      CP     4 C3   HP1  HP2  HP3
CONECT      CQ     4 C5   HQ1  HQ2  HQ3
CONECT      CG     4 C1   C7   HG1  HG2
CONECT      C7     3 CG   C12  N8
CONECT      C12    3 C7   CF   C11
CONECT      CF     4 C12  CH   CI   HF1
CONECT      CH     4 CF   HH1  HH2  HH3
CONECT      CI     4 CF   HI1  HI2  HI3
CONECT      C11    3 C12  O11  N10
CONECT      O11    1 C11
CONECT      N8     3 C7   C9   CA
CONECT      C9     3 N8   O9   N10
CONECT      O9     1 C9
CONECT      N10    3 C11  C9   HN1
CONECT      CA     4 N8   OB   HA1  HA2
CONECT      OB     2 CA   CC
CONECT      CC     4 OB   CD   HC1  HC2
CONECT      CD     4 CC   HD1  HD2  HD3
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      HP1    1 CP
CONECT      HP2    1 CP
CONECT      HP3    1 CP
CONECT      HQ1    1 CQ
CONECT      HQ2    1 CQ
CONECT      HQ3    1 CQ
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HF1    1 CF
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HI3    1 CI
CONECT      HN1    1 N10
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
END   
HET    GCA             50
HETSYN     GCA GCA-186
HETNAM     GCA 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURAC
HETNAM   2 GCA IL
FORMUL      GCA    C19 H26 N2 O3

RESIDUE   GCD     21
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   O6A  O6B
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HOB    1 O6B
END   
HET    GCD             21
HETNAM     GCD 4,5-DEHYDRO-D-GLUCURONIC ACID
FORMUL      GCD    C6 H8 O7

RESIDUE   GCG     97
CONECT      C1     3 CA1  O11  O21
CONECT      CA1    4 C1   CB1  N1   HA1
CONECT      O11    2 C1  HO11
CONECT      O21    1 C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      N1     3 CA1 HN11 HN12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OD1  N2
CONECT      OD1    1 CD1
CONECT      N2     3 CD1  CA2  H2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  HG2
CONECT      N3     3 C2   CA3  H3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   N1S
CONECT      O3     1 C3
CONECT      N1S    3 C3   C2S HNS1
CONECT      C2S    4 N1S  C3S H2S1 H2S2
CONECT      C3S    4 C2S  C4S H3S1 H3S2
CONECT      C4S    4 C3S  C5S H4S1 H4S2
CONECT      C5S    4 C4S  N6S H5S1 H5S2
CONECT      C7S    4 N6S  C8S H7S1 H7S2
CONECT      N6S    3 C5S  C7S HNS6
CONECT      C8S    4 C7S  C9S H8S1 H8S2
CONECT      C9S    4 C8S  N11 H9S1 H9S2
CONECT      N11    3 C9S  C5  H10S
CONECT      C5     3 N11  CA5  O5
CONECT      N5     3 CA5  C6   H5
CONECT      CA5    4 C5   N5  HA51 HA52
CONECT      O5     1 C5
CONECT      C6     3 N5   CA6  O6
CONECT      N6     3 CA6  CD7  H6
CONECT      CA6    4 C6   N6   CB6  HA6
CONECT      O6     1 C6
CONECT      CB6    4 CA6  SG6 HB61 HB62
CONECT      SG6    2 CB6  HG6
CONECT      CD7    3 N6   CG7  OD7
CONECT      C7     3 CA7  O17  O27
CONECT      CA7    4 C7   CB7  N7   HA7
CONECT      O17    2 C7  HO17
CONECT      O27    1 C7
CONECT      CB7    4 CA7  CG7 HB71 HB72
CONECT      N7     3 CA7 HN71 HN72
CONECT      CG7    4 CD7  CB7 HG71 HG72
CONECT      OD7    1 CD7
CONECT      HA1    1 CA1
CONECT     HO11    1 O11
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 SG2
CONECT      H3     1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HNS1    1 N1S
CONECT     H2S1    1 C2S
CONECT     H2S2    1 C2S
CONECT     H3S1    1 C3S
CONECT     H3S2    1 C3S
CONECT     H4S1    1 C4S
CONECT     H4S2    1 C4S
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT     H7S1    1 C7S
CONECT     H7S2    1 C7S
CONECT     HNS6    1 N6S
CONECT     H8S1    1 C8S
CONECT     H8S2    1 C8S
CONECT     H9S1    1 C9S
CONECT     H9S2    1 C9S
CONECT     H10S    1 N11
CONECT      H5     1 N5
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT      H6     1 N6
CONECT      HA6    1 CA6
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT      HG6    1 SG6
CONECT      HA7    1 CA7
CONECT     HO17    1 O17
CONECT     HB71    1 CB7
CONECT     HB72    1 CB7
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HG71    1 CG7
CONECT     HG72    1 CG7
END   
HET    GCG             97
HETSYN     GCG TRYPANOTHIONE
HETNAM     GCG BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE
FORMUL      GCG    C27 H49 N9 O10 S2

RESIDUE   GCH     76
CONECT      C      4 O    C1   C5   H12
CONECT      O      2 C    H1
CONECT      C1     4 C    C2   H10  H11
CONECT      C2     4 C1   C3   C7   H9
CONECT      C3     4 C2   C4   C6   C10
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 C    C4   H2   H3
CONECT      C6     4 C3   H6   H7   H8
CONECT      C7     4 C2   C8   H17  H18
CONECT      C8     4 C7   O1   C9   H16
CONECT      O1     2 C8   H13
CONECT      C9     4 C8   C10  C14  H15
CONECT      C10    4 C3   C9   C11  H14
CONECT      C11    4 C10  C12  H41  H42
CONECT      C12    4 C11  C13  O3   H40
CONECT      C13    4 C12  C14  C17  C23
CONECT      C14    4 C9   C13  C15  H35
CONECT      C15    4 C14  C16  H33  H34
CONECT      C16    4 C15  C17  H31  H32
CONECT      C17    4 C13  C16  C18  H30
CONECT      C18    4 C17  C19  C20  H29
CONECT      C19    4 C18  H19  H20  H21
CONECT      C20    4 C18  C21  H27  H28
CONECT      C21    4 C20  C22  H25  H26
CONECT      C22    3 C21  N    O2
CONECT      N      3 C22  CA   H24
CONECT      CA     4 N    C24  H22  H23
CONECT      O2     1 C22
CONECT      C23    4 C13  H36  H37  H38
CONECT      O3     2 C12  H39
CONECT      C24    3 CA   O4   O5
CONECT      O4     2 C24  H43
CONECT      O5     1 C24
CONECT      H12    1 C
CONECT      H1     1 O
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H9     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H16    1 C8
CONECT      H13    1 O1
CONECT      H15    1 C9
CONECT      H14    1 C10
CONECT      H41    1 C11
CONECT      H42    1 C11
CONECT      H40    1 C12
CONECT      H35    1 C14
CONECT      H33    1 C15
CONECT      H34    1 C15
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H30    1 C17
CONECT      H29    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H24    1 N
CONECT      H22    1 CA
CONECT      H23    1 CA
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 O3
CONECT      H43    1 O4
END   
HET    GCH             76
HETSYN     GCH N-CHOLYLGLYCINE
HETNAM     GCH GLYCOCHOLIC ACID
FORMUL      GCH    C26 H43 N1 O6

RESIDUE   GCK     58
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   C14  H4
CONECT      C5     3 C6   C4   O8
CONECT      O8     2 C5   C9
CONECT      C9     3 O8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O15
CONECT      C14    3 N4   C9   C13
CONECT      O15    2 C13  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C19  H18
CONECT      C19    3 N18  N20  N21
CONECT      N20    3 C19 H201 H202
CONECT      N21    3 C19 H211 H212
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT      H6     1 C6
CONECT      H4     1 N4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 N18
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    GCK             58
HETNAM     GCK PHOSPHORIC ACID 9-(2-GUANIDINOETHOXY-3-(2-DEOXY-BETA-D-
HETNAM   2 GCK ERYTHROPENTOFURANOSYL))-3H-PYRIMIDO-[5,4-B][1,4]-BENZOO
HETNAM   3 GCK XAZIN-2-ONE]-5'-ESTER
FORMUL      GCK    C18 H24 N6 O9 P1 1+

RESIDUE   GCL     46
CONECT      C1     4 C2   C1'  H11  H12
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C1'    4 C1   C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      N2     3 C2  HN21 HN22
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    GCL             46
HETNAM     GCL 1-CYCLOHEXYL-2-AMINO-3,4-DIHYDROXY-6-METHYLHEPTANE
FORMUL      GCL    C14 H29 N1 O2

RESIDUE   GCM     12
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    GCM             12
HETNAM     GCM GLYCYLMETHYLENE GROUP
FORMUL      GCM    C3 H7 N1 O1

RESIDUE   GCN     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      N2     3 C2  HN21 HN22
CONECT      O1     2 C1   HO1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GCN             24
HETNAM     GCN 3-DEOXY-D-GLUCOSAMINE
FORMUL      GCN    C6 H13 N1 O4

RESIDUE   GCO     25
CONECT      C1     3 C2   O11  O12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O11    1 C1
CONECT      O12    2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O12
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    GCO             25
HETNAM     GCO GLUCONIC ACID
FORMUL      GCO    C6 H12 O7

RESIDUE   GCP     50
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      C3B    4 PG   PB  H3B1 H3B2
CONECT      PB     4 C3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GCP             50
HETNAM     GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER
FORMUL      GCP    C11 H18 N5 O13 P3

RESIDUE   GCQ     39
CONECT      O3B    2 PB   H3B
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  F1   C1'  F2
CONECT      F1     1 C2'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4  HN41 HN42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      F2     1 C2'
xxCONECT      H3B    1 O3B
xxCONECT      H1B    1 O1B
xxCONECT      H1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    GCQ             39
HETSYN     GCQ ((2R,3R,5R)-5-(4-AMINO-2-OXOPYRIMIDIN-1(2H)-YL)-4,4-DIF
HETSYN   2 GCQ LUORO-3-HYDROXYTETRAHYDROFURAN-2-YL)METHYL TRIHYDROGEN 
HETSYN   3 GCQ DIPHOSPHATE
HETNAM     GCQ GEMCITABINE DIPHOSPHATE
FORMUL      GCQ    C9 H13 F2 N3 O10 P2

RESIDUE   GCR     95
CONECT      C1     3 C10  N7   O1
CONECT      C2     3 C11  N9   O2
CONECT      C3     3 C36  N5   O3
CONECT      C4     3 C13  N1   O4
CONECT      C5     3 C14  N2   O5
CONECT      C6     3 C35  N6   O6
CONECT      C7     3 C16  N3   O7
CONECT      C8     3 C17  N4   O17
CONECT      C9     3 C37  N8   O8
CONECT      C10    4 C1   C18  N1   H10
CONECT      C11    4 C2   C38  N2   H11
CONECT      C13    4 C4   C21  N3   H13
CONECT      C14    4 C5   N7  H141 H142
CONECT      C16    4 C7   C24  N4   H16
CONECT      C17    4 C8   N9  H171 H172
CONECT      C18    4 C10  C25 H181 H182
CONECT      C21    4 C13  C27 H211 H212
CONECT      C24    4 C16  C29 H241 H242
CONECT      C25    4 C18  C30 H251 H252
CONECT      C27    4 C21  C32 H271 H272
CONECT      C29    4 C24  C34 H291 H292
CONECT      C30    4 C25  N5  H301 H302
CONECT      C32    4 C27  N6  H321 H322
CONECT      C34    4 C29  N8  H341 H342
CONECT      C35    4 C6  H351 H352 H353
CONECT      C36    4 C3  H361 H362 H363
CONECT      C37    4 C9  H371 H372 H373
CONECT      C38    4 C11  O18 H381 H382
CONECT      N1     3 C4   C10  HN1
CONECT      N2     3 C5   C11  HN2
CONECT      N3     3 C7   C13  HN3
CONECT      N4     3 C8   C16  HN4
CONECT      N5     3 C3   C30  O10
CONECT      N6     3 C6   C32  O11
CONECT      N7     3 C1   C14  HN7
CONECT      N8     3 C9   C34  O14
CONECT      N9     3 C2   C17  HN9
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     2 C3   GA
CONECT      O4     1 C4
CONECT      O5     1 C5
CONECT      O6     2 C6   GA
CONECT      O7     1 C7
CONECT      O8     2 C9   GA
CONECT      O10    2 GA   N5
CONECT      O11    2 GA   N6
CONECT      O14    2 GA   N8
CONECT      O17    1 C8
CONECT      O18    2 C38  H18
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT      H18    1 O18
END   
HET    GCR             95
HETNAM     GCR GALLICHROME
FORMUL      GCR    C28 H44 Ga1 N9 O13

RESIDUE   GCS     25
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H31
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      N2     3 C2  HN21 HN22
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   H32
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO1    1 O1
CONECT      H32    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GCS             25
HETSYN     GCS 2-AMINO-2-DEOXY-D-GLUCOSE
HETNAM     GCS D-GLUCOSAMINE
FORMUL      GCS    C6 H13 N1 O5

RESIDUE   GCT     21
CONECT      C1     4 C2   O5  HC11 HC12
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   O5   HC5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HO6
CONECT      O5     2 C1   C5
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HO6    1 O6B
END   
HET    GCT             21
HETNAM     GCT 4,5-DIHYDROXY-TETRAHYDRO-PYRAN-2-CARBOXYLIC ACID
FORMUL      GCT    C6 H10 O5

RESIDUE   GCU     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HOB    1 O6B
END   
HET    GCU             23
HETNAM     GCU D-GLUCURONIC ACID
FORMUL      GCU    C6 H10 O7

RESIDUE   GCV     26
CONECT      C7     4 O4   H71  H72  H73
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C7   C4
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HOB    1 O6B
END   
HET    GCV             26
HETNAM     GCV 4-O-METHYL-ALPHA-D-GLUCURONIC ACID
FORMUL      GCV    C7 H12 O7

RESIDUE   GCW     26
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      C7     4 O4   H71  H72  H73
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   C7
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HOB    1 O6B
END   
HET    GCW             26
HETNAM     GCW 4-O-METHYL-BETA-D-GLUCURONIC ACID
FORMUL      GCW    C7 H12 O7

RESIDUE    GD      1
END   
HET    GD               1
HETNAM     GD  GADOLINIUM ATOM
FORMUL      GD     Gd1

RESIDUE   GD3      1
END   
HET    GD3              1
HETNAM     GD3 GADOLINIUM ION
FORMUL      GD3    Gd1 3+

RESIDUE   GD7     27
CONECT      C1     4 C6   H11  H12  H13
CONECT      C2     4 C6   H21  H22  H23
CONECT      C3     4 C6   H31  H32  H33
CONECT      C4     4 C5   H41  H42  H43
CONECT      C5     4 C4   C6   OH   H5
CONECT      C6     4 C1   C2   C3   C5
CONECT      C7     4 P1   H71  H72  H73
CONECT      OH     2 C5   P1
CONECT      P1     4 C7   OH   O11  HP1
CONECT      O11    1 P1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HP1    1 P1
END   
HET    GD7             27
HETNAM     GD7 (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE
FORMUL      GD7    C7 H17 O2 P1

RESIDUE   GDA     25
CONECT      C1     4 C2   O5   O1  HA_1
CONECT      C2     4 C1   C3   O2   HA
CONECT      C3     4 C2   C4   O3   HB
CONECT      C4     4 C3   C5   N4   HC
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      N4     3 C4  H4N1 H4N2
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   H3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O1     2 C1   H1
CONECT     HA_1    1 C1
CONECT      HA     1 C2
CONECT      HB     1 C3
CONECT      HC     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H6     1 O6
CONECT      H1     1 O1
END   
HET    GDA             25
HETNAM     GDA 4-DEOXY-4-AMINO-BETA-D-GLUCOSE
FORMUL      GDA    C6 H13 N1 O5

RESIDUE   GDB     51
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C1'
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT      C1'    3 SG2  C2'  C6'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  O21  O22
CONECT      O21    1 N2'
CONECT      O22    1 N2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  N4'  C5'
CONECT      N4'    3 C4'  O41  O42
CONECT      O41    1 N4'
CONECT      O42    1 N4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    GDB             51
HETNAM     GDB 1-(S-GLUTATHIONYL)-2,4-DINITROBENZENE
FORMUL      GDB    C16 H19 N5 O10 S1

RESIDUE   GDC     64
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    P1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 O6   C5   N1
CONECT      O6     1 C6
CONECT      C5     3 N7   C6   C4
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1     4 C2A  O1   O5   HC
CONECT      C2A    4 C1   C3   O2   H2A
CONECT      C3     4 C2A  C4A  O3   H3
CONECT      C4A    4 C3   C5A  O4   H4A
CONECT      C5A    4 C4A  C6A  O5   H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1     2 C1   P1
CONECT      O2     2 C2A  H2
CONECT      O3     2 C3   HD
CONECT      O4     2 C4A  H4
CONECT      O5     2 C1   C5A
CONECT      O6A    2 C6A  H6A
CONECT      P1     4 O2P  O1   O1X  O2X
CONECT      O1X    2 P1  H1PA
CONECT      O2X    1 P1
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      HC     1 C1
CONECT      H2A    1 C2A
CONECT      H3     1 C3
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H2     1 O2
CONECT      HD     1 O3
CONECT      H4     1 O4
CONECT      H6A    1 O6A
xxCONECT     H1PA    1 O1X
END   
HET    GDC             64
HETNAM     GDC GUANOSINE-5'-DIPHOSPHATE-BETA-L-GALACTOSE
FORMUL      GDC    C16 H25 N5 O16 P2

RESIDUE   GDD     64
CONECT      N2     3 C2  H2N1 H2N2
CONECT      C2     3 N2   N1   N3
CONECT      N1     3 C2   C6   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    2 PB  HO2B
CONECT      O3B    1 PB
CONECT      O1B    2 PB   C11
CONECT      C11    4 O1B  O51  C21  H11
CONECT      O51    2 C11  C51
CONECT      C51    4 O51  C61  C41  H51
CONECT      C61    4 C51  O6A H611 H612
CONECT      O6A    2 C61  H6A
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21  HC
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31  HD
CONECT      C41    4 C51  C31  O41  H41
CONECT      O41    2 C41  HE
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H11    1 C11
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H6A    1 O6A
CONECT      H21    1 C21
CONECT      HC     1 O21
CONECT      H31    1 C31
CONECT      HD     1 O31
CONECT      H41    1 C41
CONECT      HE     1 O41
END   
HET    GDD             64
HETNAM     GDD GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE
FORMUL      GDD    C16 H25 N5 O16 P2

RESIDUE   GDL     28
CONECT      C1     3 C2   O1   O5
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N1   O7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      N1     3 C2   C7   HB
CONECT      O1     1 C1
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O7     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      HB     1 N1
CONECT      HC     1 O3
CONECT      HD     1 O4
CONECT      H6     1 O6
END   
HET    GDL             28
HETNAM     GDL 2-ACETAMIDO-2-DEOXY-D-GLUCONO-1,5-LACTONE
FORMUL      GDL    C8 H13 N1 O6

RESIDUE   GDM     80
CONECT      O1     1 C1
CONECT      O2     2 C6   C23
CONECT      O3     2 C7   C24
CONECT      O4     1 C24
CONECT      O5     2 C11  HO5
CONECT      O6     2 C12  C27
CONECT      O7     2 C17  C29
CONECT      O8     1 C18
CONECT      O9     1 C21
CONECT      N1     3 C1   C20  HN1
CONECT      N2     3 C24 HN21 HN22
CONECT      C1     3 O1   N1   C2
CONECT      C2     3 C1   C3   C22
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 O2   C5   C7   H6
CONECT      C7     4 O3   C6   C8   H7
CONECT      C8     3 C7   C9   C25
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11  C26  H10
CONECT      C11    4 O5   C10  C12  H11
CONECT      C12    4 O6   C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C28  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 O7   C16  C18
CONECT      C18    3 O8   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N1   C19  C21
CONECT      C21    3 O9   C16  C20
CONECT      C22    4 C2  H221 H222 H223
CONECT      C23    4 O2  H231 H232 H233
CONECT      C24    3 O3   O4   N2
CONECT      C25    4 C8  H251 H252 H253
CONECT      C26    4 C10 H261 H262 H263
CONECT      C27    4 O6  H271 H272 H273
CONECT      C28    4 C14 H281 H282 H283
CONECT      C29    4 O7  H291 H292 H293
CONECT      HO5    1 O5
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    GDM             80
HETNAM     GDM GELDANAMYCIN
FORMUL      GDM    C29 H40 N2 O9

RESIDUE   GDN     51
CONECT      N1     3 CA1  HN1 HN2A
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C1'
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT      C1'    3 SG2  C2'  C6'
CONECT      C2'    3 C1'  C3'  N2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N2'    3 C2'  O2A  O2B
CONECT      O2A    1 N2'
CONECT      O2B    1 N2'
CONECT      N4'    3 C4'  O4A  O4B
CONECT      O4A    1 N4'
CONECT      O4B    1 N4'
CONECT      HN1    1 N1
CONECT     HN2A    1 N1
CONECT      HA1    1 CA1
CONECT      H12    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    GDN             51
HETNAM     GDN GLUTATHIONE S-(2,4 DINITROBENZENE)
FORMUL      GDN    C16 H19 N5 O10 S1

RESIDUE   GDP     43
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GDP             43
HETNAM     GDP GUANOSINE-5'-DIPHOSPHATE
FORMUL      GDP    C10 H15 N5 O11 P2

RESIDUE   GDR     63
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O3A    2 PB   PA
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      PA     4 O3A  O1A  O2A  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D  H5' H5''
CONECT      C4D    4 C5D  O4D  C3D  H4'
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 O4D  N9   C2D  H1'
CONECT      N9     3 C1D  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2D    4 C1D  O2D  C3D  H2'
CONECT      O2D    2 C2D HO2A
CONECT      C3D    4 C4D  C2D  O3D  H3'
CONECT      O3D    2 C3D HO3A
CONECT      C1'    4 O3B  C2'  O5' HC1'
CONECT      C2'    4 C1'  O2'  C3' HC2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4' HC3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5' HC4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6' HC5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' HC61 HC62 HC63
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5D
CONECT     H5''    1 C5D
CONECT      H4'    1 C4D
CONECT      H1'    1 C1D
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H2'    1 C2D
CONECT     HO2A    1 O2D
CONECT      H3'    1 C3D
CONECT     HO3A    1 O3D
CONECT     HC1'    1 C1'
CONECT     HC2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HC3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HC4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     HC5'    1 C5'
CONECT     HC61    1 C6'
CONECT     HC62    1 C6'
CONECT     HC63    1 C6'
END   
HET    GDR             63
HETNAM     GDR GUANOSINE-5'-DIPHOSPHATE-RHAMNOSE
FORMUL      GDR    C16 H25 N5 O15 P2

RESIDUE   GDS     72
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  OE1  OE2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  O1   N2
CONECT      O1     1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  SG5
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  OE3  OE4
CONECT      OE3    1 C3
CONECT      OE4    2 C3   HO4
CONECT      N4     3 CA4  C5   HN4
CONECT      CA4    4 N4   C4  HA41 HA42
CONECT      C4     3 CA4  OE5  OE6
CONECT      OE5    1 C4
CONECT      OE6    2 C4   HO6
CONECT      C5     3 N4   O5   CA5
CONECT      O5     1 C5
CONECT      CA5    4 C5   N5   CB5  HA5
CONECT      N5     3 CA5  CD6  HN5
CONECT      CB5    4 CA5  SG5 HB51 HB52
CONECT      SG5    2 SG2  CB5
CONECT      CA6    4 C6   N6   CB6  HA6
CONECT      C6     3 CA6  OE7  OE8
CONECT      OE7    1 C6
CONECT      OE8    2 C6   HO8
CONECT      N6     3 CA6 HN61 HN62
CONECT      CB6    4 CA6  CG6 HB61 HB62
CONECT      CG6    4 CB6  CD6 HG61 HG62
CONECT      CD6    3 N5   CG6  O6
CONECT      O6     1 CD6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 OE2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO4    1 OE4
CONECT      HN4    1 N4
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT      HO6    1 OE6
CONECT      HA5    1 CA5
CONECT      HN5    1 N5
CONECT     HB51    1 CB5
CONECT     HB52    1 CB5
CONECT      HA6    1 CA6
CONECT      HO8    1 OE8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HG61    1 CG6
CONECT     HG62    1 CG6
END   
HET    GDS             72
HETNAM     GDS OXIDIZED GLUTATHIONE DISULFIDE
FORMUL      GDS    C20 H32 N6 O12 S2

RESIDUE   GDU     60
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2A
CONECT      O3'    2 C3' HO3A
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3'    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2A    1 O2'
CONECT     HO3A    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    GDU             60
HETSYN     GDU UDP-D-GALACTOPYRANOSE
HETNAM     GDU GALACTOSE-URIDINE-5'-DIPHOSPHATE
FORMUL      GDU    C15 H24 N2 O17 P2

RESIDUE   GDV     47
CONECT      O1     1 C10
CONECT      C10    3 O1   C12  N4
CONECT      C12    4 C10 H121 H122 H123
CONECT      N4     3 C10  C2   H4
CONECT      C2     4 N4   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   O4   C5   HB
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   O5  H6C1 H6C2
CONECT      O5     2 C6   HD
CONECT      C1     3 C2   N1   N2
CONECT      N1     3 C5   C1   C7
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   N2   C9
CONECT      N2     3 C1   C8   HE
CONECT      C9     3 C8   O2   N3
CONECT      O2     1 C9
CONECT      N3     3 C9   C11  HF
CONECT      C11    3 N3   C17  C13
CONECT      C17    3 C11  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C11  C14  H13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H4     1 N4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      HB     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HD     1 O5
CONECT      H7     1 C7
CONECT      HE     1 N2
CONECT      HF     1 N3
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    GDV             47
HETNAM     GDV (5R,6R,7R,8S)-8-(ACETYLAMINO)-6,7-DIHYDROXY-5-(HYDROXYM
HETNAM   2 GDV ETHYL)-N-PHENYL-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYR
HETNAM   3 GDV IDINE-2-CARBOXAMIDE
FORMUL      GDV    C17 H21 N4 O5 1+

RESIDUE   GDX     63
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     3 N2   N1   N3
CONECT      N1     3 C2   C6   HN1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1D
CONECT      C1D    4 N9   C2D  O4D  H1'
CONECT      C2D    4 C1D  O2D  C3D  H2'
CONECT      O2D    2 C2D HO2A
CONECT      C3D    4 C2D  O3D  C4D  H3'
CONECT      O3D    2 C3D HO3A
CONECT      C4D    4 C3D  O4D  C5D  H4'
CONECT      O4D    2 C1D  C4D
CONECT      C5D    4 C4D  O5D H5'2 H5'1
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    2 PB  HOB2
CONECT      O3B    1 PB
CONECT      O1B    2 PB   C1'
CONECT      C1'    4 O1B  O5'  C2' HC1'
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4' HC5'
CONECT      C6'    3 C5'  O6A  O6B
CONECT      O6A    1 C6'
CONECT      O6B    2 C6' HO6B
CONECT      C2'    4 C1'  O2'  C3' HC2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4' HC3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C5'  C3'  O4' HC4'
CONECT      O4'    2 C4' HO4'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H1'    1 C1D
CONECT      H2'    1 C2D
CONECT     HO2A    1 O2D
CONECT      H3'    1 C3D
CONECT     HO3A    1 O3D
CONECT      H4'    1 C4D
CONECT     H5'2    1 C5D
CONECT     H5'1    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT     HC1'    1 C1'
CONECT     HC5'    1 C5'
xxCONECT     HO6B    1 O6B
CONECT     HC2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HC3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HC4'    1 C4'
CONECT     HO4'    1 O4'
END   
HET    GDX             63
HETNAM     GDX GUANOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-D-MANNOPYRAN
HETNAM   2 GDX OSYL ESTER
FORMUL      GDX    C16 H23 N5 O17 P2

RESIDUE   GE1     24
CONECT      C5     4 O    C4   C6   H5
CONECT      O      2 C5   C1
CONECT      C1     4 O    O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C5   C3   H41  H42
CONECT      C6     4 C5   N1   H61  H62
CONECT      N1     3 C6  HN11 HN12
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    GE1             24
HETNAM     GE1 3,4-DIDEOXY-2,6-AMINO-ALPHA-D GALACTOPYRANOSE
FORMUL      GE1    C6 H14 N2 O2

RESIDUE   GE2     23
CONECT      C5     4 C    C4   N6   H5
CONECT      C      4 C5   C1   H1A  H2
CONECT      C1     4 C    N1   C2   H1
CONECT      N1     3 C1  HN11 HN12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O32  C4   H3
CONECT      O32    2 C3   HOW
CONECT      C4     4 C5   C3   H41  H42
CONECT      N6     3 C5  HN61 HN62
CONECT      H5     1 C5
CONECT      H1A    1 C
CONECT      H2     1 C
CONECT      H1     1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HOW    1 O32
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    GE2             23
HETNAM     GE2 3,5-DIAMINO-CYCLOHEXANOL
FORMUL      GE2    C6 H14 N2 O1

RESIDUE   GE3     27
CONECT      C      4 C1   O3   H1   H2A
CONECT      C1     4 C    O11  C2   C41
CONECT      O11    2 C1   HOB
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   OH   H3
CONECT      C4     4 C3   O4   O3   H4
CONECT      O4     2 C4   HO4
CONECT      O3     2 C    C4
CONECT      OH     2 C3   HOH
CONECT      N1     3 C2   C31  HN1
CONECT      C31    4 N1  H311 H312 H313
CONECT      C41    4 C1  H411 H412 H413
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HOB    1 O11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      HOH    1 OH
CONECT      HN1    1 N1
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    GE3             27
HETNAM     GE3 5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL
FORMUL      GE3    C7 H15 N1 O4

RESIDUE   GEA    142
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   N8  HC41
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   N8  HC71 HC72
CONECT      N8     3 C4   C7   C9
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   C12  N15 H111
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  N15  C16
CONECT      N15    2 C11  C14
CONECT      C16    3 C14  C17  N20
CONECT      C17    3 C16  S18 H171
CONECT      S18    2 C17  C19
CONECT      C19    3 S18  N20  C21
CONECT      N20    2 C16  C19
CONECT      C21    3 C19  C22  N26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25  C86
CONECT      C25    3 C24  N26  C27
CONECT      N26    2 C21  C25
CONECT      C27    3 C25  C28  N31
CONECT      C28    3 C27  S29 H281
CONECT      S29    2 C28  C30
CONECT      C30    3 S29  N31  C32
CONECT      N31    2 C27  C30
CONECT      C32    3 C30  C33  N36
CONECT      C33    3 C32  S34 H331
CONECT      S34    2 C33  C35
CONECT      C35    3 S34  N36  C37
CONECT      N36    2 C32  C35
CONECT      C37    4 C35  C38  N46 H371
CONECT      C38    4 C37  O39  C40 H381
CONECT      O39    2 C38 HO39
CONECT      C40    3 C38  C41  C45
CONECT      C41    3 C40  C42 H411
CONECT      C42    3 C41  C43 H421
CONECT      C43    3 C42  C44 H431
CONECT      C44    3 C43  C45 H441
CONECT      C45    3 C40  C44 H451
CONECT      N46    3 C37  C47  H46
CONECT      C47    3 N46  O48  C49
CONECT      O48    1 C47
CONECT      C49    4 C47  N50 H491 H492
CONECT      N50    3 C49  C51 H501
CONECT      C51    3 N50  O52  C53
CONECT      O52    1 C51
CONECT      C53    3 C51  C54  N57
CONECT      C54    3 C53  S55  C58
CONECT      S55    2 C54  C56
CONECT      C56    3 S55  N57  C61
CONECT      N57    2 C53  C56
CONECT      C58    4 C54  O59 H581 H582
CONECT      O59    2 C58  C60
CONECT      C60    4 O59 H601 H602 H603
CONECT      C61    4 C56  C62  N65 H611
CONECT      C62    4 C61  C63  C64 H621
CONECT      C63    4 C62 H631 H632 H633
CONECT      C64    4 C62 H641 H642 H643
CONECT      N65    3 C61  C66 H651
CONECT      C66    3 N65  O67  C68
CONECT      O67    1 C66
CONECT      C68    3 C66  C69  N72
CONECT      C69    3 C68  S70  C73
CONECT      S70    2 C69  C71
CONECT      C71    3 S70  N72  C74
CONECT      N72    2 C68  C71
CONECT      C73    4 C69 H731 H732 H733
CONECT      C74    4 C71  C75  N80 H741
CONECT      C75    4 C74  C76 H751 H752
CONECT      C76    3 C75  O77  N78
CONECT      O77    1 C76
CONECT      N78    3 C76  C79 H781
CONECT      C79    4 N78 H791 H792 H793
CONECT      N80    3 C74  C81 H801
CONECT      C81    3 N80  O82  C83
CONECT      O82    1 C81
CONECT      C83    3 C81  C84  N87
CONECT      C84    3 C83  S85 H841
CONECT      S85    2 C84  C86
CONECT      C86    3 C24  S85  N87
CONECT      N87    2 C83  C86
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H171    1 C17
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H281    1 C28
CONECT     H331    1 C33
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     HO39    1 O39
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H441    1 C44
CONECT     H451    1 C45
CONECT      H46    1 N46
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 N50
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
CONECT     H611    1 C61
CONECT     H621    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H633    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT     H651    1 N65
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H733    1 C73
CONECT     H741    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H781    1 N78
CONECT     H791    1 C79
CONECT     H792    1 C79
CONECT     H793    1 C79
CONECT     H801    1 N80
CONECT     H841    1 C84
END   
HET    GEA            142
HETSYN     GEA GE2270A
HETNAM     GEA GE2270A
FORMUL      GEA    C56 H55 N15 O10 S6

RESIDUE   GEG     20
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1'  H2'
CONECT      C1     4 C1'  C2  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT      N3     3 C3  H3N1 H3N2
CONECT      H2'    1 O2'
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
END   
HET    GEG             20
HETNAM     GEG (4E)-4-AMINOHEX-4-ENOIC ACID
FORMUL      GEG    C6 H11 N1 O2

RESIDUE   GEL     76
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   C11
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   P2
CONECT      P2     4 O2   O1P  O2P  C22
CONECT      O1P    1 P2
CONECT      O2P    2 P2  HOP2
CONECT      C22    4 P2   C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   P3
CONECT      P3     4 O3   O3P  O4P  O5P
CONECT      O3P    1 P3
CONECT      O4P    2 P3  HOP4
CONECT      O5P    2 P3   C31
CONECT      C31    4 O5P  C32 H311 H312
CONECT      C32    4 C31  N3  H321 H322
CONECT      N3     3 C32 HN31 HN32
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H2     1 C2
xxCONECT     HOP2    1 O2P
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOP4    1 O4P
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    GEL             76
HETNAM     GEL 1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3-PHOSPHOETHANO
HETNAM   2 GEL LAMINE
FORMUL      GEL    C20 H45 N1 O8 P2

RESIDUE   GEM     28
CONECT      C8     4 S7   C9   C10  HC8
CONECT      S7     2 C8   C6
CONECT      C6     4 S7   C5  HC61 HC62
CONECT      C5     4 C6   N3  HC51 HC52
CONECT      N3     3 C5   C1   HN3
CONECT      C1     3 N3   N4   N2
CONECT      N4     3 C1  HN41 HN42
CONECT      N2     2 C1  HN21
CONECT      C9     3 C8   O14  O15
CONECT      O14    2 C9  HO41
CONECT      O15    1 C9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11 HO31
CONECT      HC8    1 C8
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN21    1 N2
CONECT     HO41    1 O14
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT     HO31    1 O13
END   
HET    GEM             28
HETSYN     GEM 2-GUANIDINOETHYLTHIO)SUCCINIC ACID; GUANIDINOETHYL MERC
HETSYN   2 GEM APTOSUCCINIC ACID; GEMSA
HETNAM     GEM (2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID
FORMUL      GEM    C7 H13 N3 O4 S1

RESIDUE   GEN     30
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   O9   H8
CONECT      O9     2 C8   C10
CONECT      C10    3 C1   C5   O9
CONECT      C11    3 C7   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O14  C15
CONECT      O14    2 C14  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H1     1 C1
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H4     1 O4
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    GEN             30
HETSYN     GEN 5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE
HETSYN   2 GEN ; 4',5,7-TRIHYDROXYISOFLAVONE; PRUNETOL; GENISTEOL
HETNAM     GEN GENISTEIN
FORMUL      GEN    C15 H10 O5

RESIDUE   GEO     29
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C2'    4 C1'  F1   F2   C3'
CONECT      F1     1 C2'
CONECT      F2     1 C2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    GEO             29
HETSYN     GEO 2',2'-DIFLUORODEOXYCYTIDINE
HETNAM     GEO GEMCITABINE
FORMUL      GEO    C9 H11 F2 N3 O4

RESIDUE   GEP     53
CONECT      N1     4 C2   C6   C7   C8
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C13  C17  HN6
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  O23  O24
CONECT      O23    2 C22  HO3
CONECT      O24    1 C22
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN6    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
xxCONECT      HO3    1 O23
END   
HET    GEP             53
HETNAM     GEP N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM 
HETNAM   2 GEP ION
FORMUL      GEP    C19 H29 N2 O3 1+

RESIDUE   GEQ     53
CONECT      C1A    3 C2A  C6A  H1A
CONECT      C2A    3 C1A  C3A  C1B
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  N9A
CONECT      C6A    3 C1A  C5A  C7A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  N9A  H8A
CONECT      N9A    3 C5A  C8A  H9A
CONECT      C1B    3 C2A  O2B  N1C
CONECT      O2B    1 C1B
CONECT      N1C    3 C1B  C2C  C6C
CONECT      C2C    4 N1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  N4C H3C1 H3C2
CONECT      N4C    3 C3C  C5C  C1D
CONECT      C5C    4 N4C  C6C H5C1 H5C2
CONECT      C6C    4 N1C  C5C H6C1 H6C2
CONECT      C1D    4 N4C  C1E  C1F  H1D
CONECT      C1E    3 C1D  C2E  C6E
CONECT      C2E    3 C1E  C3E  H2E
CONECT      C3E    3 C2E  C4E  H3E
CONECT      C4E    3 C3E  C5E  H4E
CONECT      C5E    3 C4E  C6E  H5E
CONECT      C6E    3 C1E  C5E  C6F
CONECT      C1F    3 C1D  C2F  C6F
CONECT      C2F    3 C1F  C3F  H2F
CONECT      C3F    3 C2F  C4F  H3F
CONECT      C4F    3 C3F  C5F  H4F
CONECT      C5F    3 C4F  C6F  H5F
CONECT      C6F    3 C6E  C1F  C5F
CONECT      H1A    1 C1A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 N9A
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT      H1D    1 C1D
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT      H2F    1 C2F
CONECT      H3F    1 C3F
CONECT      H4F    1 C4F
CONECT      H5F    1 C5F
END   
HET    GEQ             53
HETSYN     GEQ GENZ-10850
HETNAM     GEQ 5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDO
HETNAM   2 GEQ LE
FORMUL      GEQ    C26 H23 N3 O1

RESIDUE   GER     54
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    GER             54
HETNAM     GER GERAN-8-YL GERAN
FORMUL      GER    C20 H34

RESIDUE   GET     74
CONECT      C11    4 O11  C21  O51 H111
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 H211 H212
CONECT      C31    4 C21  O31  C41 H311
CONECT      O31    2 C31  H31
CONECT      C41    4 C31  O41  C51 H411
CONECT      O41    2 C41  H41
CONECT      C51    4 C41  O51  C61 H511
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61  C71 H611
CONECT      O61    2 C61  H61
CONECT      C71    4 C61 H711 H712 H713
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52 H421
CONECT      C52    4 C42  O52  C62 H521
CONECT      O52    2 C52  H52
CONECT      C62    4 C12  C52  O62 H621
CONECT      O62    2 C62  C13
CONECT      C13    4 O62  C23  O53 H131
CONECT      C23    4 C13  O23  C33 H231
CONECT      O23    2 C23  H23
CONECT      C33    4 C23  N33  C43 H331
CONECT      N33    3 C33  C93  H33
CONECT      C93    4 N33 H931 H932 H933
CONECT      C43    4 C33  O43  C83  C53
CONECT      O43    2 C43  H43
CONECT      C83    4 C43 H831 H832 H833
CONECT      C53    4 C43  O53 H531 H532
CONECT      O53    2 C13  C53
CONECT     H111    1 C11
CONECT      H21    1 C21
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H311    1 C31
CONECT      H31    1 O31
CONECT     H411    1 C41
CONECT      H41    1 O41
CONECT     H511    1 C51
CONECT     H611    1 C61
CONECT      H61    1 O61
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     H421    1 C42
CONECT     H521    1 C52
CONECT      H52    1 O52
CONECT     H621    1 C62
CONECT     H131    1 C13
CONECT     H231    1 C23
CONECT      H23    1 O23
CONECT     H331    1 C33
CONECT      H33    1 N33
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT      H43    1 O43
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT     H833    1 C83
CONECT     H531    1 C53
CONECT     H532    1 C53
END   
HET    GET             74
HETSYN     GET G418
HETNAM     GET GENETICIN
FORMUL      GET    C20 H40 N4 O10

RESIDUE   GFF     49
CONECT      P1     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 P1   H1A
CONECT      O2A    1 P1
CONECT      O3A    2 P1   P2
CONECT      O5'    2 P1   C5'
CONECT      P2     4 O3A  O1B  O2B  C3B
CONECT      O1B    2 P2   H1B
CONECT      O2B    1 P2
CONECT      C3B    4 P2   F1B  F2B  P3
CONECT      F1B    1 C3B
CONECT      F2B    1 C3B
CONECT      P3     4 C3B  O1G  O2G  O3G
CONECT      O1G    2 P3   H1G
CONECT      O2G    1 P3
CONECT      O3G    2 P3   H3G
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1A    1 O1A
xxCONECT      H1B    1 O1B
xxCONECT      H1G    1 O1G
xxCONECT      H3G    1 O3G
END   
HET    GFF             49
HETNAM     GFF 2'-DEOXY-5'-O-[({[DIFLUORO(PHOSPHONO)METHYL](HYDROXY)PH
HETNAM   2 GFF OSPHORYL}OXY)(HYDROXY)PHOSPHORYL]GUANOSINE
FORMUL      GFF    C11 H16 F2 N5 O12 P3

RESIDUE   GFG     66
CONECT      O63    2 C63 HO63
CONECT      C63    4 O63  C53 H631 H632
CONECT      C53    4 C63  O53  C43  H53
CONECT      O53    2 C53  C13
CONECT      C43    4 C53  O43  C33  H43
CONECT      O43    2 C43 HO43
CONECT      C33    4 C43  O33  C23  H33
CONECT      O33    2 C33 HO33
CONECT      C23    4 C33  O23  C13  H23
CONECT      O23    2 C23 HO23
CONECT      C13    4 O53  C23  O13  H13
CONECT      O13    2 C13  C32
CONECT      C32    4 O13  C42  C22  H32
CONECT      C42    4 C32  O42  C52  H42
CONECT      O42    2 C42 HO42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  C22
CONECT      C62    4 C52  O62 H621 H622
CONECT      O62    2 C62 HO62
CONECT      C22    4 C32  O52  C12  O1
CONECT      C12    4 C22  O12 H121 H122
CONECT      O12    2 C12 HO12
CONECT      O1     2 C22  C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT     HO63    1 O63
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H53    1 C53
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H13    1 C13
CONECT      H32    1 C32
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT      H52    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     HO62    1 O62
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HO12    1 O12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    GFG             66
HETSYN     GFG O-ALPHA-D-GLUCOPYRANOSYL-(1 3)-ALPHA-D-FRUCTOFURANOSYL-
HETSYN   2 GFG (2 1)-ALPHA-D-GLUCOPYRANOSIDE
HETNAM     GFG ALPHA-D-GLUCOPYRANOSYL-(1->3)-ALPHA-D-FRUCTOFURANOSYL A
HETNAM   2 GFG LPHA-D-GALACTOPYRANOSIDE
FORMUL      GFG    C18 H32 O16

RESIDUE   GFL     37
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  F    H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      F      1 C2'
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GFL             37
HETSYN     GFL 2'-FLUORO-2-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
HETNAM     GFL 2-AMINO-9-(2-DEOXY-2-FLUORO-5-O-PHOSPHONO-BETA-D-ARABIN
HETNAM   2 GFL OFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE
FORMUL      GFL    C10 H13 F1 N5 O7 P1

RESIDUE   GFP     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   P
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      F2     1 C2
CONECT      P      4 O1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    GFP             28
HETNAM     GFP 2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE-1-PHOSPHATE
FORMUL      GFP    C6 H12 F1 O8 P1

RESIDUE   GG6     18
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   C1   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C1     4 C2   O2   P    H1
CONECT      O2     2 C1   HO2
CONECT      P      4 C1   O3   O4   O5
CONECT      O3     1 P
CONECT      O4     2 P    HO4
CONECT      O5     2 P    HO5
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H1     1 C1
CONECT      HO2    1 O2
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
END   
HET    GG6             18
HETNAM     GG6 [(1S,2S)-1,2-DIHYDROXYPROPYL]PHOSPHONIC ACID
FORMUL      GG6    C3 H9 O5 P1

RESIDUE   GGA     70
CONECT      C1     3 O2   O4   C6
CONECT      O2     1 C1
CONECT      O4     2 C1   HO4
CONECT      C6     4 C1   N8   C10  H6
CONECT      N8     3 C6  HN81 HN82
CONECT      C10    4 C6   C12 H101 H102
CONECT      C12    4 C10  C14 H121 H122
CONECT      C14    3 C12  O16  N18
CONECT      O16    1 C14
CONECT      N18    3 C14  C20 HN18
CONECT      C20    4 N18  C22  C24  H20
CONECT      C22    4 C20 H221 H222 H223
CONECT      C24    3 C20  O26  N30
CONECT      O26    1 C24
CONECT      N30    3 C24  C29 HN30
CONECT      C29    4 N30  P34 H291 H292
CONECT      P34    4 C29  C33  O56  O58
CONECT      C33    4 P34  C35 H331 H332
CONECT      C35    4 C33  C37 H351 H352
CONECT      C37    4 C35  C39 H371 H372
CONECT      C39    4 C37  N44 H391 H392
CONECT      N44    3 C39  C43 HN44
CONECT      C43    4 N44  C45 H431 H432
CONECT      C45    4 C43  C47 H451 H452
CONECT      C47    4 C45  C49 H471 H472
CONECT      C49    4 C47  N54 H491 H492
CONECT      N54    3 C49 H541 H542
CONECT      O56    1 P34
CONECT      O58    2 P34  P60
CONECT      P60    4 O58  O62  O64  O66
CONECT      O62    2 P60 HO62
CONECT      O64    2 P60 HO64
CONECT      O66    1 P60
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     HN30    1 N30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     HN44    1 N44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H541    1 N54
CONECT     H542    1 N54
xxCONECT     HO62    1 O62
xxCONECT     HO64    1 O64
END   
HET    GGA             70
HETNAM     GGA D-GAMMA-GLUTAMYL-N-{[(R)-{4-[(4-AMINOBUTYL)AMINO]BUTYL}
HETNAM   2 GGA (PHOSPHONOOXY)PHOSPHORYL]METHYL}-D-ALANINAMIDE
FORMUL      GGA    C17 H37 N5 O9 P2

RESIDUE   GGB     24
CONECT      N      3 CA  HN1A  HN2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   OD  HCG1 HCG2
CONECT      C      3 CA   OA1  OA2
CONECT      OD     2 CG   NE
CONECT      NE     3 OD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HN1
CONECT      NH2    3 CZ  HN21 HN22
CONECT      OA1    1 C
CONECT      OA2    2 C   HOA2
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT      HNE    1 NE
CONECT      HN1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT     HOA2    1 OA2
END   
HET    GGB             24
HETSYN     GGB L-2-AMINO-4-(GUANIDINOOXY)BUTYRIC ACID
HETNAM     GGB L-CANAVANINE
FORMUL      GGB    C5 H12 N4 O3

RESIDUE   GGC     56
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      C1     3 O11  O12  CA1
CONECT      O11    1 C1
CONECT      O12    2 C1   HO2
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 CB1  C1   N1   HA1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C10
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      C1'    3 C2'  C8A  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C4A  H4'
CONECT      C4A    3 C4'  C8A  C5'
CONECT      C8A    3 C1'  C4A  C8'
CONECT      C8'    3 C8A  C7'  H8'
CONECT      C7'    3 C8'  C6'  H7'
CONECT      C6'    3 C7'  C5'  H6'
CONECT      C5'    3 C4A  C6'  C10
CONECT      C10    4 SG2  C5' H101 H102
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HO2    1 O12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H8'    1 C8'
CONECT      H7'    1 C7'
CONECT      H6'    1 C6'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
END   
HET    GGC             56
HETNAM     GGC 1-MENAPHTHYL GLUTATHIONE CONJUGATE
FORMUL      GGC    C21 H25 N3 O6 S1

RESIDUE   GGD    161
CONECT      CA1    4 CA2  OA1  OA5 HA11
CONECT      CA2    4 CA1  CA3  OA2 HA21
CONECT      CA3    4 CA2  CA4  OB1 HA31
CONECT      CA4    4 CA3  CA5  OA4 HA41
CONECT      CA5    4 CA4  CA6  OA5 HA51
CONECT      CA6    4 CA5  OA6 HA61 HA62
CONECT      OA1    2 CA1  CC3
CONECT      OA2    2 CA2 HO21
CONECT      OA4    2 CA4 HO41
CONECT      OA5    2 CA1  CA5
CONECT      OA6    2 CA6 HO61
CONECT      OB6    2 CB6  HO6
CONECT      CB1    4 CB2  OB1  OB5 HB11
CONECT      CB2    4 CB1  CB3  OB2 HB21
CONECT      CB3    4 CB2  CB4  OB3 HB31
CONECT      CB4    4 CB3  CB5  OB4 HB41
CONECT      CB5    4 CB4  CB6  OB5 HB51
CONECT      CB6    4 OB6  CB5 HB61 HB62
CONECT      OB1    2 CA3  CB1
CONECT      OB2    2 CB2  HO2
CONECT      OB3    2 CB3  HO3
CONECT      OB4    2 CB4  HO4
CONECT      OB5    2 CB1  CB5
CONECT      CC3    4 OA1  CC4 HC31 HC32
CONECT      CC4    4 CC3  OC6  CC6 HC41
CONECT      OC6    2 CC4  CC5
CONECT      CC5    3 OC6  OC7  C14
CONECT      OC7    1 CC5
CONECT      CC6    4 CC4  OC8 HC61 HC62
CONECT      OC8    2 CC6  CC7
CONECT      CC7    3 OC8  OC9  C31
CONECT      OC9    1 CC7
CONECT      C14    4 CC5  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    4 C23  C25 H241 H242
CONECT      C31    4 CC7  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C48 H301 H302
CONECT      C48    4 C30 H481 H482 H483
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46 H471 H472 H473
CONECT     HA11    1 CA1
CONECT     HA21    1 CA2
CONECT     HA31    1 CA3
CONECT     HA41    1 CA4
CONECT     HA51    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HO21    1 OA2
CONECT     HO41    1 OA4
CONECT     HO61    1 OA6
CONECT      HO6    1 OB6
CONECT     HB11    1 CB1
CONECT     HB21    1 CB2
CONECT     HB31    1 CB3
CONECT     HB41    1 CB4
CONECT     HB51    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT      HO2    1 OB2
CONECT      HO3    1 OB3
CONECT      HO4    1 OB4
CONECT     HC31    1 CC3
CONECT     HC32    1 CC3
CONECT     HC41    1 CC4
CONECT     HC61    1 CC6
CONECT     HC62    1 CC6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    GGD            161
HETSYN     GGD GLUCOSYL-GALACTOSYL DIACYL-GLYCEROL
HETNAM     GGD NONADEC-10-ENOIC ACID 2-[3,4-DIHYDROXY-6-HYDROXYMETHYL-
HETNAM   2 GGD 5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-
HETNAM   3 GGD YLOXY)-TETRAHYDRO-PYRAN-2-YLOXY]-1-OCTADEC-9-ENOYLOXYME
HETNAM   4 GGD THYL-ETHYL ESTER
FORMUL      GGD    C52 H94 O15

RESIDUE   GGH     49
CONECT      C2     3 N3   N2   N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   O6   N1
CONECT      P1     4 O1A  O2A  O3A  O5'
CONECT      P2     4 O3A  O1B  O2B  C3B
CONECT      O6     1 C6
CONECT      O1A    2 P1  HO1A
CONECT      O2A    1 P1
CONECT      O3A    2 P1   P2
CONECT      O5'    2 P1   C5'
CONECT      O1B    1 P2
CONECT      O2B    2 P2  HO2B
CONECT      C3B    4 P2   P3  H3B1 H3B2
CONECT      P3     4 C3B  O1G  O2G  O3G
CONECT      O1G    2 P3  HO1G
CONECT      O2G    2 P3  HO2G
CONECT      O3G    1 P3
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C4   C1'  C8
CONECT      N3     2 C2   C4
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT     HO1G    1 O1G
xxCONECT     HO2G    1 O2G
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    GGH             49
HETNAM     GGH 2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHOSPHONOMETHYL)PHOSPHO
HETNAM   2 GGH RYL]OXY}PHOSPHORYL)GUANOSINE
FORMUL      GGH    C11 H18 N5 O12 P3

RESIDUE   GGL     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CC   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   C    HG1  HG2
CONECT      CC     3 CA   O1   O2
CONECT      O1     1 CC
CONECT      O2     2 CC   HO2
CONECT      C      3 CG   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    GGL             19
HETNAM     GGL GAMMA-GLUTAMIC ACID
FORMUL      GGL    C5 H9 N1 O4

RESIDUE   GGO     47
CONECT      C5     4 C6   N4   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C9   O    C14
CONECT      C15    3 C7   C14  H15
CONECT      C20    3 C21  C19  C27
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C24  F
CONECT      C24    3 C22  C26  F25
CONECT      C26    3 C24  C27  H26
CONECT      N      3 C    HN1  HN2
CONECT      C      4 N    C3   C19  H
CONECT      C3     4 C    N4   H31  H32
CONECT      N4     3 C5   C3   C16
CONECT      C9     3 C8   C10  H9
CONECT      O      2 C10  C12
CONECT      C12    4 O    O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    3 C10  C15  O13
CONECT      C16    3 N4   O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C20  C    C18  H19
CONECT      F      1 C22
CONECT      F25    1 C24
CONECT      C27    3 C20  C26  F28
CONECT      F28    1 C27
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H      1 C
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
END   
HET    GGO             47
HETNAM     GGO (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,
HETNAM   2 GGO 4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE
FORMUL      GGO    C20 H19 F3 N2 O3

RESIDUE   GGP     99
CONECT      C1     4 C2   O6   C30  HC1
CONECT      C2     4 C1   C3   O32  HC2
CONECT      C3     4 C2   C4   O56  HC3
CONECT      C4     4 C3   C5   O44  HC4
CONECT      C5     4 C4   O6   O7   HC5
CONECT      O6     2 C1   C5
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C18
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C12  H13
CONECT      C14    3 C12  O15  C16
CONECT      O15    2 C14  H15
CONECT      C16    3 C14  O17  C18
CONECT      O17    2 C16  H17
CONECT      C18    3 C10  C16  H18
CONECT      C19    3 O20  C21  O31
CONECT      O20    1 C19
CONECT      C21    3 C19  C22  C29
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  O24  C25
CONECT      O24    2 C23  H24
CONECT      C25    3 C23  O26  C27
CONECT      O26    2 C25  H26
CONECT      C27    3 C25  O28  C29
CONECT      O28    2 C27  H28
CONECT      C29    3 C21  C27  H29
CONECT      C30    4 C1   O31 H301 H302
CONECT      O31    2 C19  C30
CONECT      O32    2 C2   C33
CONECT      C33    3 O32  O34  C35
CONECT      O34    1 C33
CONECT      C35    3 C33  C36  C43
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  O38  C39
CONECT      O38    2 C37  H38
CONECT      C39    3 C37  O40  C41
CONECT      O40    2 C39  H40
CONECT      C41    3 C39  O42  C43
CONECT      O42    2 C41  H42
CONECT      C43    3 C35  C41  H43
CONECT      O44    2 C4   C45
CONECT      C45    3 O44  O46  C47
CONECT      O46    1 C45
CONECT      C47    3 C45  C48  C55
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  O50  C51
CONECT      O50    2 C49  H50
CONECT      C51    3 C49  O52  C53
CONECT      O52    2 C51  H52
CONECT      C53    3 C51  O54  C55
CONECT      O54    2 C53  H54
CONECT      C55    3 C47  C53  H55
CONECT      O56    2 C3   C57
CONECT      C57    3 O56  O58  C59
CONECT      O58    1 C57
CONECT      C59    3 C57  C60  C67
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C60  O62  C63
CONECT      O62    2 C61  H62
CONECT      C63    3 C61  O64  C65
CONECT      O64    2 C63  H64
CONECT      C65    3 C63  O66  C67
CONECT      O66    2 C65  H66
CONECT      C67    3 C59  C65  H67
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      H11    1 C11
CONECT      H13    1 O13
CONECT      H15    1 O15
CONECT      H17    1 O17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H24    1 O24
CONECT      H26    1 O26
CONECT      H28    1 O28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H36    1 C36
CONECT      H38    1 O38
CONECT      H40    1 O40
CONECT      H42    1 O42
CONECT      H43    1 C43
CONECT      H48    1 C48
CONECT      H50    1 O50
CONECT      H52    1 O52
CONECT      H54    1 O54
CONECT      H55    1 C55
CONECT      H60    1 C60
CONECT      H62    1 O62
CONECT      H64    1 O64
CONECT      H66    1 O66
CONECT      H67    1 C67
END   
HET    GGP             99
HETNAM     GGP BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLUCOPYRANOSE
FORMUL      GGP    C41 H32 O26

RESIDUE   GGZ     43
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C2   C6
CONECT      O3P    2 P1  HO3P
CONECT      P1     4 O3P  O2'  O1P  O3'
CONECT      O2'    2 P1   C2'
CONECT      O1P    1 P1
CONECT      O3'    2 P1   C3'
CONECT      C3'    4 O3'  C4'  C2'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P2
CONECT      P2     4 O5'  O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HO5P
CONECT      O6P    2 P2   S2
CONECT      S2     4 O6P  OS3  OS2  OS1
CONECT      OS3    1 S2
CONECT      OS2    2 S2  HOS2
CONECT      OS1    1 S2
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6  HN61 HN62
CONECT      N3     2 C2   C4
CONECT      H2     1 C2
CONECT      H8     1 C8
xxCONECT     HO3P    1 O3P
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO5P    1 O5P
CONECT     HOS2    1 OS2
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    GGZ             43
HETNAM     GGZ (2S,3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-({[(R)-H
HETNAM   2 GGZ YDROXY(SULFOOXY)PHOSPHORYL]OXY}METHYL)TETRAHYDROFURO[3,
HETNAM   3 GGZ 4-D][1,3,2]DIOXAPHOSPHOL-2-OL 2-OXIDE
FORMUL      GGZ    C10 H13 N5 O12 P2 S1

RESIDUE   GH3     47
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'2  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'2    1 C3'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GH3             47
HETNAM     GH3 3'-DEOXY-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      GH3    C10 H16 N5 O13 P3

RESIDUE   GHA     38
CONECT      C1     4 O1   C2   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C7
CONECT      C5     4 C1   N4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  H10
CONECT      O9     2 C9   S9
CONECT      S9     4 O9   O11  O12  O13
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      O13    1 S9
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 O10
END   
HET    GHA             38
HETSYN     GHA GHAVAMIOL
HETNAM     GHA 1'-((1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL)-4-N-AMMONIUM)-
HETNAM   2 GHA 1'-DEOXY-L-ERYTHRITOL-3'-SULFATE INNER SALT
FORMUL      GHA    C9 H18 N1 O9 S1 3-

RESIDUE   GHG     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   OG1  CD   HG
CONECT      OG1    2 CG   HG1
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HE21 HE22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT      HG1    1 OG1
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT      HXT    1 OXT
END   
HET    GHG             21
HETNAM     GHG GAMMA-HYDROXY-GLUTAMINE
FORMUL      GHG    C5 H10 N2 O4

RESIDUE   GHP     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    GHP             21
HETNAM     GHP 4-HYDROXYPHENYLGLYCINE
FORMUL      GHP    C8 H9 N1 O3

RESIDUE   GI1     35
CONECT      C1     3 C2   N10  N1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      C80    3 N10  C7   H80
CONECT      N10    3 C1   C80  C5
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   N10  C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      N1     3 C1   C7   H1
CONECT      C7     3 C80  N1   C8
CONECT      C8     4 C7   O8   O9   H8
CONECT      O8     2 C8   HD
CONECT      C9     4 O9  H9C1 H9C2 H9C3
CONECT      O9     2 C8   C9
CONECT      H2     1 C2
CONECT      H1     1 N1
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT      H80    1 C80
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H8     1 C8
CONECT      HD     1 O8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
END   
HET    GI1             35
HETNAM     GI1 METHOXYCARBONYL-SUBSTITUTED GLUCOIMIDAZOLE
FORMUL      GI1    C10 H17 N2 O6 1+

RESIDUE   GI2     36
CONECT      C1     4 C2   C7B H1C1 H1C2
CONECT      C2     3 C1   O1   O5
CONECT      C4     4 O1  H4C1 H4C2 H4C3
CONECT      C1B    3 C2B  N1B  N2B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  N1B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B  HB
CONECT      O3B    2 C3B  HC
CONECT      O4B    2 C4B  HD
CONECT      N1B    3 C1B  C5B  C8B
CONECT      O6B    2 C6B  H6B
CONECT      N2B    3 C1B  C7B  HA
CONECT      C7B    3 C1   N2B  C8B
CONECT      C8B    3 N1B  C7B  H8B
CONECT      O1     2 C2   C4
CONECT      O5     1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT      H2B    1 C2B
CONECT      HA     1 N2B
CONECT      H3B    1 C3B
CONECT      HB     1 O2B
CONECT      H4B    1 C4B
CONECT      HC     1 O3B
CONECT      H5B    1 C5B
CONECT      HD     1 O4B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H6B    1 O6B
CONECT      H8B    1 C8B
END   
HET    GI2             36
HETNAM     GI2 METHYL ACETATE-SUBSTITUTED GLUCOIMIDAZOLE
FORMUL      GI2    C11 H17 N2 O6 1+

RESIDUE   GI3     30
CONECT      C1     3 C2   N10  N1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      C80    3 N10  C7   H80
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      N10    3 C1   C80  C5
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   N10  C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      N1     3 C1   C7   H1
CONECT      C7     3 C80  N1   C8
CONECT      C8     3 C7   O8   O9
CONECT      O8     2 C8   H8
CONECT      O9     1 C8
CONECT      H2     1 C2
CONECT      H1     1 N1
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      H80    1 C80
CONECT      H5     1 C5
CONECT      HC     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H8     1 O8
END   
HET    GI3             30
HETNAM     GI3 CARBOXYLATE-SUBSTITUTED GLUCOIMIDAZOLE
FORMUL      GI3    C9 H13 N2 O6 1+

RESIDUE   GI4     33
CONECT      C1     4 C7B  C2  H1C1 H1C2
CONECT      C1B    3 C2B  N1B  N2B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  N1B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B  HB
CONECT      O3B    2 C3B  HC
CONECT      O4B    2 C4B  HD
CONECT      N1B    3 C1B  C5B  C8B
CONECT      O6B    2 C6B  H6B
CONECT      N2B    3 C1B  C7B  HA
CONECT      C7B    3 C1   N2B  C8B
CONECT      C8B    3 N1B  C7B  H8B
CONECT      C2     3 C1   O1   O5
CONECT      O1     1 C2
CONECT      O5     2 C2   H5
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2B    1 C2B
CONECT      HA     1 N2B
CONECT      H3B    1 C3B
CONECT      HB     1 O2B
CONECT      H4B    1 C4B
CONECT      HC     1 O3B
CONECT      H5B    1 C5B
CONECT      HD     1 O4B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H6B    1 O6B
CONECT      H8B    1 C8B
CONECT      H5     1 O5
END   
HET    GI4             33
HETNAM     GI4 METHYL ACETIC ACID-SUBSTITUTED GLUCOIMIDAZOLE
FORMUL      GI4    C10 H15 N2 O6 1+

RESIDUE   GIL     77
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  H1N1 H1N2
CONECT      N2     2 C7   HN1
CONECT      C11    3 C12  N3   O1
CONECT      C12    3 C11  C13  F1
CONECT      N3     2 C11  C15
CONECT      C13    3 C12  C14  N4
CONECT      O1     2 C5   C11
CONECT      C14    3 C13  C15  F2
CONECT      C15    3 N3   C14  O2
CONECT      N4     3 C13  C10  C16
CONECT      O2     2 C15  C21
CONECT      F1     1 C12
CONECT      F2     1 C14
CONECT      C21    3 O2   C22  C26
CONECT      C22    3 C21  C23  C29
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C8
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C29    3 C22  O3   O4
CONECT      O3     2 C29  HA
CONECT      O4     1 C29
CONECT      C8     3 C24  O5   N5
CONECT      C10    4 N4   C17  C18  H10
CONECT      C16    4 N4   C19  C20  H16
CONECT      C17    4 C10 H171 H172 H173
CONECT      C18    4 C10 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C16 H201 H202 H203
CONECT      O5     1 C8
CONECT      N5     3 C8   C9   H5
CONECT      C9     4 N5   C27 H9C1 H9C2
CONECT      C27    4 C9   C28  C30  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C30    4 C27 H301 H302 H303
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HA     1 O3
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H5     1 N5
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HN1    1 N2
END   
HET    GIL             77
HETSYN     GIL PD0297121
HETNAM     GIL 2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4-(DIISOPROPYLAMI
HETNAM   2 GIL NO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5-[(ISOBUTYLAMINO)CAR
HETNAM   3 GIL BONYL]BENZOIC ACID
FORMUL      GIL    C30 H35 F2 N5 O5

RESIDUE   GIM     27
CONECT      C1     3 C2   N10  N1
CONECT      C2     4 C1   C3   O2   H2
CONECT      N10    3 C1   C5   C8
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 N10  C4   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N1   H7
CONECT      C8     3 N10  C7   H8
CONECT      N1     3 C1   C7   H1
CONECT      O3     2 C3   HB
CONECT      O2     2 C2   HA
CONECT      O4     2 C4   HC
CONECT      O6     2 C6   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      HB     1 O3
CONECT      HA     1 O2
CONECT      HC     1 O4
CONECT      H6     1 O6
END   
HET    GIM             27
HETSYN     GIM (5S,6S,7R,8R)-5-(HYDROXYMETHYL)-1,5,6,7,8,8A-HEXAHYDROI
HETSYN   2 GIM MIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
HETNAM     GIM GLUCOIMIDAZOLE
FORMUL      GIM    C8 H13 N2 O4 1+

RESIDUE   GIN     53
CONECT      C12    3 C01  N13  O14
CONECT      C16    3 C21  N13  C17
CONECT      C19    3 C20  C24  C18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C24    4 C19  C30 H241 H242
CONECT      C30    4 C24  C31 H301 H302
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C33  N11 H321 H322
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C01    3 C12  C02  C06
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  N11
CONECT      N11    3 C32  C06 HN11
CONECT      N13    3 C12  C16 HN13
CONECT      O14    1 C12
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  C23
CONECT      C23    4 C18  F27  F28  F29
CONECT      F27    1 C23
CONECT      F28    1 C23
CONECT      F29    1 C23
CONECT      C36    3 C35  N37  O41
CONECT      N37    3 C36  C38 HN37
CONECT      C38    3 C33  N37  H38
CONECT      O41    1 C36
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT     HN11    1 N11
CONECT     HN13    1 N13
CONECT      H17    1 C17
CONECT     HN37    1 N37
CONECT      H38    1 C38
END   
HET    GIN             53
HETNAM     GIN 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-P
HETNAM   2 GIN ROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
FORMUL      GIN    C23 H22 F3 N3 O2

RESIDUE   GIO     21
CONECT      OP     1 CP
CONECT      CP     3 OP   CAP  N
CONECT      CAP    4 CP   CBP  NP   HAP
CONECT      CBP    4 CAP  CGP HBP1 HBP2
CONECT      CGP    4 CBP  CDP HGP1 HGP2
CONECT      CDP    4 CGP  NP  HDP1 HDP2
CONECT      NP     3 CAP  CDP  C
CONECT      C      3 NP   O    CA
CONECT      O      1 C
CONECT      CA     4 C    N   HAC1 HAC2
CONECT      N      3 CP   CA   H
CONECT      HAP    1 CAP
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HGP1    1 CGP
CONECT     HGP2    1 CGP
CONECT     HDP1    1 CDP
CONECT     HDP2    1 CDP
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT      H      1 N
END   
HET    GIO             21
HETSYN     GIO (8AR)-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE
HETNAM     GIO CYCLO-(GLYCINE-L-PROLINE) INHIBITOR
FORMUL      GIO    C7 H10 N2 O2

RESIDUE   GIP     54
CONECT      C      3 OT1  OT2  CA
CONECT      OT1    2 C   HOT1
CONECT      OT2    1 C
CONECT      N      3 CA  H11N H12N
CONECT      CA     4 C    N    CB   HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CB2    4 SG2  CA2 HB21 HB22
CONECT      SG2    2 CB2  CD2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE   N2
CONECT      OE     1 CD
CONECT      N2     3 CD   CA2 HN21
CONECT      CA2    4 CB2  N2   C2   HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3  HO31
CONECT      NE2    3 OF2  CD2  CG2
CONECT      OF2    2 NE2 HOF2
CONECT      CD2    4 SG2  NE2  OZ1  HD2
CONECT      OZ1    2 CD2 HOZ1
CONECT      CG2    3 NE2  CL1  CL2
CONECT      CL1    3 CG2  CM1  HL1
CONECT      CL2    3 CG2  CM2  HL2
CONECT      CM1    3 CL1  CZ   HM1
CONECT      CM2    3 CL2  CZ   HM2
CONECT      CZ     3 CM1  CM2  I
CONECT      I      1 CZ
CONECT     HOT1    1 OT1
CONECT     H11N    1 N
CONECT     H12N    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HN21    1 N2
CONECT      HA2    1 CA2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HO31    1 O32
CONECT     HOF2    1 OF2
CONECT      HD2    1 CD2
CONECT     HOZ1    1 OZ1
CONECT      HL1    1 CL1
CONECT      HL2    1 CL2
CONECT      HM1    1 CM1
CONECT      HM2    1 CM2
END   
HET    GIP             54
HETNAM     GIP S-(N-HYDROXY-N-IODOPHENYLCARBAMOYL)GLUTATHIONE
FORMUL      GIP    C17 H23 I1 N4 O8 S1

RESIDUE   GIQ     25
CONECT      N3A    3 C3A  C    C2A
CONECT      C3A    3 N3A  C1A  C4A
CONECT      C1A    3 C3A  N1A  C10
CONECT      N1A    2 C1A  C2A
CONECT      C      4 N3A  H1   H2   H3
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C5A  C10  N6A
CONECT      C10    3 C1A  C6A  C9A
CONECT      N6A    2 C6A  C7A
CONECT      C7A    3 N6A  C8A  H7A
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C9A    3 C10  C8A  H9A
CONECT      N10    3 C2A H101 H102
CONECT      C2A    3 N3A  N1A  N10
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 C9A
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    GIQ             25
HETSYN     GIQ 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE
HETNAM     GIQ 3-METHYL-3H-IMIDAZO[4,5-F]QUINOLIN-2-AMINE
FORMUL      GIQ    C11 H10 N4

RESIDUE   GIR     23
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   CL1  C4   H3
CONECT      CL1    1 C3
CONECT      C4     4 C3   O5   C6   H4
CONECT      O5     2 C4   HO5
CONECT      C6     3 C4   N7   C8
CONECT      N7     3 C6   C10  HN7
CONECT      C8     3 C6   N9   H8
CONECT      N9     2 C8   C10
CONECT      C10    3 N7   N9   N11
CONECT      N11    3 C10 H111 H112
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    GIR             23
HETNAM     GIR GIRODAZOLE
FORMUL      GIR    C6 H11 Cl1 N4 O1

RESIDUE   GIS     34
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C6   N1
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   C9
CONECT      C9     4 C8   C10  CL   H9
CONECT      C10    3 C9   O2   O3
CONECT      O2     1 C10
CONECT      O3     2 C10  C11
CONECT      C11    4 O3   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      N1     3 C4   C5   HN1
CONECT      C5     3 N1   N2   N3
CONECT      N2     2 C5   HN2
CONECT      N3     3 C5  HN31 HN32
CONECT      CL     1 C9
CONECT      HXT    1 OXT
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    GIS             34
HETNAM     GIS ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE
FORMUL      GIS    C12 H14 Cl1 N3 O4

RESIDUE   GKD     62
CONECT      N2     3 C2  H2N1 H2N2
CONECT      C2     3 N2   N1   N3
CONECT      N1     3 C2   C6   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      O1B    2 PB   C1G
CONECT      C1G    4 O1B  O5G  C2G  H1G
CONECT      O5G    2 C1G  C5G
CONECT      C5G    4 O5G  C6G  C4G  H5G
CONECT      C6G    4 C5G  O6A H6G1 H6G2
CONECT      O6A    2 C6G  H6A
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C2G  HC
CONECT      C3G    4 C2G  O3G  C4G  H3G
CONECT      O3G    2 C3G  HD
CONECT      C4G    3 C5G  C3G  O4G
CONECT      O4G    1 C4G
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1A    1 O1A
xxCONECT      H3B    1 O3B
CONECT      H1G    1 C1G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT      H6A    1 O6A
CONECT      H2G    1 C2G
CONECT      HC     1 O2G
CONECT      H3G    1 C3G
CONECT      HD     1 O3G
END   
HET    GKD             62
HETNAM     GKD GUANOSINE 5'-DIPHOSPHATE-4-KETO-BETA-L-GULOSE
FORMUL      GKD    C16 H23 N5 O16 P2

RESIDUE   GKE     64
CONECT      N2     3 C2  H2N1  HA2
CONECT      C2     3 N2   N1   N3
CONECT      N1     3 C2   C6   HA
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   HB
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  HC
CONECT      C2'    4 C1'  O2'  C3'  HD
CONECT      O2'    2 C2'  H2'
CONECT      C3'    4 C2'  O3'  C4'  HE
CONECT      O3'    2 C3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  HF
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  HA1  HB2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      O1B    2 PB   C1G
CONECT      C1G    4 O1B  O5G  C2G  HG
CONECT      O5G    2 C1G  C5G
CONECT      C5G    4 O5G  C6G  C4G  HI
CONECT      C6G    4 C5G  O6A  HB1  HC2
CONECT      O6A    2 C6G  H6A
CONECT      C2G    4 C1G  O2G  C3G  HH
CONECT      O2G    2 C2G  H2G
CONECT      C3G    4 C2G  O3G  C4G  H3G
CONECT      O3G    2 C3G  HJ
CONECT      C4G    4 C5G  C3G  O4G  H4G
CONECT      O4G    2 C4G  HK
CONECT     H2N1    1 N2
CONECT      HA2    1 N2
CONECT      HA     1 N1
CONECT      HB     1 C8
CONECT      HC     1 C1'
CONECT      HD     1 C2'
CONECT      H2'    1 O2'
CONECT      HE     1 C3'
CONECT      H3'    1 O3'
CONECT      HF     1 C4'
CONECT      HA1    1 C5'
CONECT      HB2    1 C5'
xxCONECT      H1A    1 O1A
xxCONECT      H3B    1 O3B
CONECT      HG     1 C1G
CONECT      HI     1 C5G
CONECT      HB1    1 C6G
CONECT      HC2    1 C6G
CONECT      H6A    1 O6A
CONECT      HH     1 C2G
CONECT      H2G    1 O2G
CONECT      H3G    1 C3G
CONECT      HJ     1 O3G
CONECT      H4G    1 C4G
CONECT      HK     1 O4G
END   
HET    GKE             64
HETNAM     GKE GUANOSINE 5'-DIPHOSPHATE-BETA-L-GULOSE
FORMUL      GKE    C16 H25 N5 O16 P2

RESIDUE   GKR     22
CONECT      O1B    1 C1
CONECT      O1A    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   O4   C5   H42
CONECT      O4     2 C4   H41
CONECT      O5     2 C5  HO51
CONECT      C5     4 C4   O5   C6   H51
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    1 C6
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H42    1 C4
CONECT      H41    1 O4
CONECT     HO51    1 O5
CONECT      H51    1 C5
END   
HET    GKR             22
HETNAM     GKR D-GLUCARATE
FORMUL      GKR    C6 H8 O8 2-

RESIDUE   GL1     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   P
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      P      4 O1   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    GL1             29
HETSYN     GL1 ALPHA-D-GALACTOSE-1-PHOSPHATE
HETNAM     GL1 1-O-PHOSPHONO-BETA-L-ALLOPYRANOSE
FORMUL      GL1    C6 H13 O9 P1

RESIDUE   GL2     31
CONECT      C1     4 C2   O5   N2   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      N2     3 C1   C8   HN2
CONECT      C8     3 N2   O8   N1
CONECT      O8     1 C8
CONECT      N1     3 C8   C7   N3
CONECT      C7     3 C1   N1   O7
CONECT      O7     1 C7
CONECT      N3     3 N1  HN31 HN32
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    GL2             31
HETNAM     GL2 3-AMINO-8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIA
HETNAM   2 GL2 ZA-SPIRO[4.5]DECANE-2,4-DIONE
FORMUL      GL2    C8 H13 N3 O7

RESIDUE   GL3     10
CONECT      CA     4 N    C    HA1  HA2
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    S
CONECT      O      1 C
CONECT      S      2 C    HS
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HS     1 S
END   
HET    GL3             10
HETNAM     GL3 THIOGLYCIN
FORMUL      GL3    C2 H5 N1 O1 S1

RESIDUE   GL4     29
CONECT      C1     4 C2   O5   N2   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      N2     3 C1   C8   HN2
CONECT      C8     3 N2   S8   N1
CONECT      S8     1 C8
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 C1   N1   O7
CONECT      O7     1 C7
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT      HN1    1 N1
END   
HET    GL4             29
HETNAM     GL4 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2-THIOXO-6-OXA-1,3-DI
HETNAM   2 GL4 AZA-SPIRO[4.5]DECAN-4-ONE
FORMUL      GL4    C8 H12 N2 O6 S1

RESIDUE   GL5     30
CONECT      C1     4 C2   O5   N2   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      N2     3 C1   C8   HN2
CONECT      C8     3 N2   O8   N1
CONECT      O8     1 C8
CONECT      N1     3 C8   C7   O9
CONECT      C7     3 C1   N1   O7
CONECT      O7     1 C7
CONECT      O9     2 N1   HO9
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT      HO9    1 O9
END   
HET    GL5             30
HETNAM     GL5 3,8,9,10-TETRAHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIAZA-S
HETNAM   2 GL5 PIRO[4.5]DECANE-2,4-DIONE
FORMUL      GL5    C8 H12 N2 O8

RESIDUE   GL6     36
CONECT      P      4 O11  O13  O12  N1
CONECT      O11    1 P
CONECT      O13    2 P    C16
CONECT      O12    2 P    C15
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      N1     3 P    C1   HN1
CONECT      C1     4 O5   N1   C2   H1
CONECT      C15    4 O12 H151 H152 H153
CONECT      C16    4 O13 H161 H162 H163
CONECT      C2     4 O2   C1   C3   H2
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 O6   C5   H61  H62
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    GL6             36
HETNAM     GL6 (3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YL
HETNAM   2 GL6 )-PHOSPHORAMIDIC ACID DIMETHYL ESTER
FORMUL      GL6    C8 H18 N1 O8 P1

RESIDUE   GL7     32
CONECT      C1     4 C2   O5   N2   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      N2     3 C1   C8   HN2
CONECT      C8     3 N2   O8   N1
CONECT      O8     1 C8
CONECT      N1     3 C8   C7   C9
CONECT      C7     3 C1   N1   O7
CONECT      O7     1 C7
CONECT      C9     4 N1   H91  H92  H93
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    GL7             32
HETNAM     GL7 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-3-METHYL-6-OXA-1,3-DI
HETNAM   2 GL7 AZA-SPIRO[4.5]DECANE-2,4-DIONE
FORMUL      GL7    C9 H14 N2 O7

RESIDUE   GL8     76
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6   O1   H5
CONECT      C6     4 C1   C5   C12  C14
CONECT      C7     3 C8   C13  O2
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C15  H9
CONECT      C10    3 C15  N1   H10
CONECT      C11    4 C12  N1  H111 H112
CONECT      C12    4 C6   C11 H121 H122
CONECT      C13    3 C7   C14  O1
CONECT      C14    3 C6   C13  C15
CONECT      C15    3 C9   C10  C14
CONECT      C16    4 O2  H161 H162 H163
CONECT      C17    4 C18  N1  H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N2  H241 H242
CONECT      C25    3 C26  O25  N2
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  C32
CONECT      C32    3 C31  O32  N2
CONECT      O1     2 C5   C13
CONECT      O2     2 C7   C16
CONECT      O3     2 C3   HA
CONECT      O25    1 C25
CONECT      O32    1 C32
CONECT      N1     3 C10  C11  C17
CONECT      N2     3 C24  C25  C32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      HA     1 O3
END   
HET    GL8             76
HETSYN     GL8 (4AR,6S,8AR)-11-[8-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2
HETSYN   2 GL8 -YL)OCTYL]-6-HYDROXY-3-METHOXY-5,6,9,10-TETRAHYDRO-4AH-
HETSYN   3 GL8 [1]BENZOFURO[3A,3,2-EF][2]BENZAZEPIN-11-IUM
HETNAM     GL8 GALANTHAMINE DERIVATIVE
FORMUL      GL8    C32 H37 N2 O5 1+

RESIDUE   GL9     36
CONECT      C1     4 C2   O5   N2   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      N2     3 C1   C8   HN2
CONECT      C8     3 N2   O8   N1
CONECT      O8     1 C8
CONECT      N1     3 C8   C7   N3
CONECT      C7     3 C1   N1   O7
CONECT      O7     1 C7
CONECT      N3     3 N1   C9   HN3
CONECT      C9     3 N3   O9   C10
CONECT      O9     1 C9
CONECT      C10    4 C9  H101 H102 H103
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    GL9             36
HETNAM     GL9 N-(8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2,4-DIOXO-6-OXA-1,
HETNAM   2 GL9 3-DIAZA-SPIRO[4.5]DEC-3-YL-ACETAMIDE
FORMUL      GL9    C10 H15 N3 O8

RESIDUE   GLA     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GLA             24
HETNAM     GLA ALPHA D-GALACTOSE
FORMUL      GLA    C6 H12 O6

RESIDUE   GLB     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GLB             24
HETNAM     GLB BETA-D-GALACTOSE
FORMUL      GLB    C6 H12 O6

RESIDUE   GLC     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GLC             24
HETNAM     GLC GLUCOSE
FORMUL      GLC    C6 H12 O6

RESIDUE   GLD     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    GLD             22
HETNAM     GLD 4,6-DIDEOXYGLUCOSE
FORMUL      GLD    C6 H12 O4

RESIDUE   GLE     58
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   C11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   P2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C31
CONECT      C31    4 O3   C32 H311 H312
CONECT      C32    4 C31  F31  F32  F33
CONECT      F31    1 C32
CONECT      F32    1 C32
CONECT      F33    1 C32
CONECT      P2     4 O2   O21  O22  O23
CONECT      O21    1 P2
CONECT      O22    2 P2   HO2
CONECT      C2P    4 O23 H2P1 H2P2 H2P3
CONECT      O23    2 P2   C2P
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
xxCONECT      HO2    1 O22
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H2P3    1 C2P
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    GLE             58
HETNAM     GLE 1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL
FORMUL      GLE    C16 H32 F3 O6 P1

RESIDUE   GLF     23
CONECT      C1     4 C2   F1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      F1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GLF             23
HETNAM     GLF 1-FLUORO-ALPHA-1-DEOXY-D-GLUCOSE
FORMUL      GLF    C6 H11 F1 O5

RESIDUE   GLG     27
CONECT      C1     4 C2   O5   C7   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      N      3 C7   HN1  HN2
CONECT      C7     3 C1   N    O7
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    GLG             27
HETNAM     GLG ALPHA-D-GLUCOPYRANOSYL-2-CARBOXYLIC ACID AMIDE
FORMUL      GLG    C7 H13 N1 O6

RESIDUE   GLH     56
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  N1
CONECT      OE1    1 CD
CONECT      N1     3 CD   C1   C2
CONECT      O      1 C
CONECT      O1     1 C1
CONECT      C1     3 N1   O1   N2
CONECT      C2     4 N1   C3   C7   HC2
CONECT      N2     3 C1   C8   HN2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C7     4 C2   C6  HC71 HC72
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C8     4 N2   C9   C13  HC8
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C13    4 C8   C12 H131 H132
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C13  C11 H121 H122
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HC2    1 C2
CONECT      HN2    1 N2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HXT    1 OXT
END   
HET    GLH             56
HETNAM     GLH N-5-CYCLOHEXYL-N-5-[(CYCLOHEXYLAMINO)CARBONYL]GLUTAMINE
FORMUL      GLH    C18 H31 N3 O4

RESIDUE   GLI     88
CONECT      N      3 CA1  HN1 HN2A
CONECT      CA1    4 N    CB1  C1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CB3  C3   HA3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    3 CB3  CDV  CDW
CONECT      CDV    3 CG3  CEV HD31
CONECT      CDW    3 CG3  CEW HD32
CONECT      CEV    3 CDV  CZ3 HE31
CONECT      CEW    3 CDW  CZ3 HE32
CONECT      CZ3    3 CEV  CEW  HZ3
CONECT      C3     4 CA3  O3   CX4  H3
CONECT      O3     2 C3   HO3
CONECT      CX4    4 C3   CA4 HX41 HX42
CONECT      CA4    4 CX4  C4  HA41 HA42
CONECT      C4     3 CA4  O4   N5
CONECT      O4     1 C4
CONECT      N5     3 C4   CA5  HN5
CONECT      CA5    4 N5   CB5  C5   HA5
CONECT      CB5    4 CA5  CGF  CGG  HB5
CONECT      CGF    4 CB5 H511 H512 H513
CONECT      CGG    4 CB5 H521 H522 H523
CONECT      C5     3 CA5  O5   N6
CONECT      O5     1 C5
CONECT      N6     3 C5   CA6  HN6
CONECT      CA6    4 N6   CB6  C6   HA6
CONECT      CB6    4 CA6  CGP  CGQ  HB6
CONECT      CGP    4 CB6 H611 H612 H613
CONECT      CGQ    4 CB6 H621 H622 H623
CONECT      C6     3 CA6  O6   OM6
CONECT      O6     1 C6
CONECT      OM6    2 C6   CM6
CONECT      CM6    4 OM6 HM61 HM62 HM63
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HD31    1 CDV
CONECT     HD32    1 CDW
CONECT     HE31    1 CEV
CONECT     HE32    1 CEW
CONECT      HZ3    1 CZ3
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT     HX41    1 CX4
CONECT     HX42    1 CX4
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT      HN5    1 N5
CONECT      HA5    1 CA5
CONECT      HB5    1 CB5
CONECT     H511    1 CGF
CONECT     H512    1 CGF
CONECT     H513    1 CGF
CONECT     H521    1 CGG
CONECT     H522    1 CGG
CONECT     H523    1 CGG
CONECT      HN6    1 N6
CONECT      HA6    1 CA6
CONECT      HB6    1 CB6
CONECT     H611    1 CGP
CONECT     H612    1 CGP
CONECT     H613    1 CGP
CONECT     H621    1 CGQ
CONECT     H622    1 CGQ
CONECT     H623    1 CGQ
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
END   
HET    GLI             88
HETSYN     GLI SKF 107457
HETNAM     GLI ALA-ALA-PHE-PSI((S)-CHOH-CH2)-GLY-VAL-VAL-OME
FORMUL      GLI    C29 H47 N5 O7

RESIDUE   GLL     16
CONECT      C1     3 O1   N1   N2
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      N2     3 C1   C3   HN2
CONECT      C2     4 N1   C3   N1'  H2
CONECT      C3     4 N2   C2   N2'  H3
CONECT      N1'    3 C2   C1' HN1'
CONECT      N2'    3 C3   C1' HN2'
CONECT      C1'    3 N1'  N2'  O1'
CONECT      O1'    1 C1'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN1'    1 N1'
CONECT     HN2'    1 N2'
END   
HET    GLL             16
HETNAM     GLL GLYCOLURIL
FORMUL      GLL    C4 H6 N4 O2

RESIDUE   GLM     12
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    GLM             12
HETNAM     GLM 1-AMINO-PROPAN-2-ONE
FORMUL      GLM    C3 H7 N1 O1

RESIDUE   GLN     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HE21 HE22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT      HXT    1 OXT
END   
HET    GLN             20
HETNAM     GLN GLUTAMINE
FORMUL      GLN    C5 H10 N2 O3

RESIDUE   GLO     24
CONECT      C1     3 C2   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    GLO             24
HETNAM     GLO D-GLUCOSE IN LINEAR FORM
FORMUL      GLO    C6 H12 O6

RESIDUE   GLP     30
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      N2     3 C2  HN21 HN22
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    GLP             30
HETNAM     GLP GLUCOSAMINE 6-PHOSPHATE
FORMUL      GLP    C6 H14 N1 O8 P1

RESIDUE   GLQ     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
END   
HET    GLQ             18
HETNAM     GLQ 4-AMINO-5-OXO-PENTANOIC ACID
FORMUL      GLQ    C5 H9 N1 O3

RESIDUE   GLR     19
CONECT      O1B    1 C1
CONECT      O1A    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   C5   H41  H42
CONECT      O5     1 C5
CONECT      C5     3 C4   O5   C6
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    1 C6
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    GLR             19
HETNAM     GLR 2,3-DIHYDROXY-5-OXO-HEXANEDIOATE
FORMUL      GLR    C6 H6 O7 2-

RESIDUE   GLS     29
CONECT      C1     4 C2   O5   N2   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      N2     3 C1   C8   HN2
CONECT      C8     3 N2   O8   N1
CONECT      O8     1 C8
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 C1   N1   O7
CONECT      O7     1 C7
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT      HN1    1 N1
END   
HET    GLS             29
HETNAM     GLS BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN
FORMUL      GLS    C8 H12 N2 O7

RESIDUE   GLT     24
CONECT      C1     4 C2   S5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   S5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      S5     2 C1   C5
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GLT             24
HETNAM     GLT 5-DEOXY-5-THIO-ALPHA-D-GLUCOSE
FORMUL      GLT    C6 H12 O5 S1

RESIDUE   GLU     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    GLU             19
HETNAM     GLU GLUTAMIC ACID
FORMUL      GLU    C5 H9 N1 O4

RESIDUE   GLV      7
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     3 C1   O2   O3
CONECT      O2     1 C2
CONECT      O3     2 C2   HO3
CONECT      H1     1 C1
CONECT      HO3    1 O3
END   
HET    GLV              7
HETSYN     GLV GLYOXALATE, GLYOXYLATE
HETNAM     GLV GLYOXYLIC ACID
FORMUL      GLV    C2 H2 O3

RESIDUE   GLW     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O4     2 C4   HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    GLW             23
HETNAM     GLW 6-DEOXYGLUCOSE
FORMUL      GLW    C6 H12 O5

RESIDUE   GLX     16
CONECT      N      1 CA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   XE1  XE2  HD
CONECT      XE1    1 CD
CONECT      XE2    1 CD
CONECT      HA     1 CA
CONECT      H      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD     1 CD
END   
HET    GLX             16
HETNAM     GLX GLU/GLN AMBIGUOUS
FORMUL      GLX    C5 H7 N1 O1 X2

RESIDUE   GLY     10
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    HA2  HA3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HXT    1 OXT
END   
HET    GLY             10
HETNAM     GLY GLYCINE
FORMUL      GLY    C2 H5 N1 O2

RESIDUE   GLZ      9
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    HXT
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 C
END   
HET    GLZ              9
HETNAM     GLZ AMINO-ACETALDEHYDE
FORMUL      GLZ    C2 H5 N1 O1

RESIDUE   GM1     11
CONECT      C1     3 N1   O1   C2
CONECT      N1     3 C1  HN11 HN12
CONECT      O1     1 C1
CONECT      C2     4 C1   N2   H21  H22
CONECT      N2     3 C2  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GM1             11
HETSYN     GM1 GLYCINAMID
HETNAM     GM1 AMINOMETHYLAMIDE
FORMUL      GM1    C2 H6 N2 O1

RESIDUE   GM2    137
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CB1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O5     2 C1   C5
CONECT      CB1    4 O1   CB2 HB11 HB12
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      CL6    4 CL5  CL7 HL61 HL62
CONECT      CL5    4 CL6  CL4 HL51 HL52
CONECT      CL7    4 CL6  CL8 HL71 HL72
CONECT      CL4    4 CL5  CL3 HL41 HL42
CONECT      CL3    4 CL4  CL2 HL31 HL32
CONECT      CL2    4 CL3  CL1 HL21 HL22
CONECT      CL1    3 CL2  O    N
CONECT      CB2    4 CB1  N    CR1  HB2
CONECT      O      1 CL1
CONECT      N      3 CL1  CB2  H
CONECT      CR1    4 CB2  OR   CR2  HR1
CONECT      OR     2 CR1  HR
CONECT      CR2    4 CR1  CR3 HR21 HR22
CONECT      CR3    4 CR2  CR4 HR31 HR32
CONECT      CR4    4 CR3  CR5 HR41 HR42
CONECT      CR5    4 CR4  CR6 HR51 HR52
CONECT      CR6    4 CR5  CR7 HR61 HR62
CONECT      CR7    4 CR6  CR8 HR71 HR72
CONECT      CR8    4 CR7  CR9 HR81 HR82
CONECT      CR9    4 CR8  CRA HR91 HR92
CONECT      CRA    4 CR9  CRB  HC' HR11
CONECT      CRB    4 CRA  CRC  H0   H7
CONECT      CRC    4 CRB  CRD  H8   H9
CONECT      CRD    4 CRC  CRE  H10  H11
CONECT      CRE    4 CRD  CRF  H12  H13
CONECT      CRF    4 CRE  CRG  H14  H15
CONECT      CRG    4 CRF  CRH  H16  H17
CONECT      CRH    4 CRG  H18  H19  H20
CONECT      CL8    4 CL7  CL9 HL81 HL82
CONECT      CL9    4 CL8  CLA HL91 HL92
CONECT      CLA    4 CL9  CLB HL11 HL12
CONECT      CLB    4 CLA  CLC  H21  H22
CONECT      CLC    4 CLB  CLD  H23  H24
CONECT      CLD    4 CLC  CLE  H25  H26
CONECT      CLE    4 CLD  CLF  H27  H28
CONECT      CLF    4 CLE  CLG  H29  H30
CONECT      CLG    4 CLF  CLH  H31  H32
CONECT      CLH    4 CLG  CLI  H33  H34
CONECT      CLI    4 CLH  H35  H36  H37
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT     HL61    1 CL6
CONECT     HL62    1 CL6
CONECT     HL51    1 CL5
CONECT     HL52    1 CL5
CONECT     HL71    1 CL7
CONECT     HL72    1 CL7
CONECT     HL41    1 CL4
CONECT     HL42    1 CL4
CONECT     HL31    1 CL3
CONECT     HL32    1 CL3
CONECT     HL21    1 CL2
CONECT     HL22    1 CL2
CONECT      HB2    1 CB2
CONECT      H      1 N
CONECT      HR1    1 CR1
CONECT      HR     1 OR
CONECT     HR21    1 CR2
CONECT     HR22    1 CR2
CONECT     HR31    1 CR3
CONECT     HR32    1 CR3
CONECT     HR41    1 CR4
CONECT     HR42    1 CR4
CONECT     HR51    1 CR5
CONECT     HR52    1 CR5
CONECT     HR61    1 CR6
CONECT     HR62    1 CR6
CONECT     HR71    1 CR7
CONECT     HR72    1 CR7
CONECT     HR81    1 CR8
CONECT     HR82    1 CR8
CONECT     HR91    1 CR9
CONECT     HR92    1 CR9
CONECT      HC'    1 CRA
CONECT     HR11    1 CRA
CONECT      H0     1 CRB
CONECT      H7     1 CRB
CONECT      H8     1 CRC
CONECT      H9     1 CRC
CONECT      H10    1 CRD
CONECT      H11    1 CRD
CONECT      H12    1 CRE
CONECT      H13    1 CRE
CONECT      H14    1 CRF
CONECT      H15    1 CRF
CONECT      H16    1 CRG
CONECT      H17    1 CRG
CONECT      H18    1 CRH
CONECT      H19    1 CRH
CONECT      H20    1 CRH
CONECT     HL81    1 CL8
CONECT     HL82    1 CL8
CONECT     HL91    1 CL9
CONECT     HL92    1 CL9
CONECT     HL11    1 CLA
CONECT     HL12    1 CLA
CONECT      H21    1 CLB
CONECT      H22    1 CLB
CONECT      H23    1 CLC
CONECT      H24    1 CLC
CONECT      H25    1 CLD
CONECT      H26    1 CLD
CONECT      H27    1 CLE
CONECT      H28    1 CLE
CONECT      H29    1 CLF
CONECT      H30    1 CLF
CONECT      H31    1 CLG
CONECT      H32    1 CLG
CONECT      H33    1 CLH
CONECT      H34    1 CLH
CONECT      H35    1 CLI
CONECT      H36    1 CLI
CONECT      H37    1 CLI
END   
HET    GM2            137
HETNAM     GM2 N-[(1S,2S)-2-HYDROXY-1-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYD
HETNAM   2 GM2 ROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL]OXY}METH
HETNAM   3 GM2 YL)OCTADECYL]OCTADECANAMIDE
FORMUL      GM2    C43 H85 N1 O8

RESIDUE   GM3    158
CONECT      OBB    2 CBA  HBB
CONECT      CBA    4 OBB  CBC  CAY  HBA
CONECT      CBC    4 CBA  CBD HBC1 HBC2
CONECT      CBD    4 CBC  CBE HBD1 HBD2
CONECT      CBE    4 CBD  CBF HBE1 HBE2
CONECT      CBF    4 CBE  CBG HBF1 HBF2
CONECT      CBG    4 CBF  CBH HBG1 HBG2
CONECT      CBH    4 CBG  CBI HBH1 HBH2
CONECT      CBI    4 CBH  CBJ HBI1 HBI2
CONECT      CBJ    4 CBI  CBK HBJ1 HBJ2
CONECT      CBK    4 CBJ  CBL HBK1 HBK2
CONECT      CBL    4 CBK  CBM HBL1 HBL2
CONECT      CBM    4 CBL  CBN HBM1 HBM2
CONECT      CBN    4 CBM  CBO HBN1 HBN2
CONECT      CBO    4 CBN  CBP HBO1 HBO2
CONECT      CBP    4 CBO  CBQ HBP1 HBP2
CONECT      CBQ    4 CBP  CB1 HBQ1 HBQ2
CONECT      CB1    4 CBQ  CB2 HB11 HB12
CONECT      CB2    4 CB1 HB21 HB22 HB23
CONECT      CAY    4 CBA  CAX  NAZ  HAY
CONECT      CAX    4 CAY  OAD HAX1 HAX2
CONECT      OAD    2 CAX  CAB
CONECT      CAB    4 OAD  CAO  OAU  HAB
CONECT      CAO    4 CAB  OAP  CAQ  HAO
CONECT      OAP    2 CAO  HAP
CONECT      CAQ    4 CAO  OAR  CAS  HAQ
CONECT      OAR    2 CAQ  HAR
CONECT      CAS    4 CAQ  O1   CAT  HAS
CONECT      O1     2 CAS  H1
CONECT      CAT    4 CAS  CAV  OAU  HAT
CONECT      CAV    4 CAT  OAW HAV1 HAV2
CONECT      OAW    2 CAV  HAW
CONECT      OAU    2 CAB  CAT
CONECT      NAZ    3 CAY  CBR  HAZ
CONECT      CBR    3 NAZ  OBT  CBS
CONECT      OBT    1 CBR
CONECT      CBS    4 CBR  CBU HBS1 HBS2
CONECT      CBU    4 CBS  CBV HBU1 HBU2
CONECT      CBV    4 CBU  CBW HBV1 HBV2
CONECT      CBW    4 CBV  CBX HBW1 HBW2
CONECT      CBX    4 CBW  CBY HBX1 HBX2
CONECT      CBY    4 CBX  CBZ HBY1 HBY2
CONECT      CBZ    4 CBY  CCA HBZ1 HBZ2
CONECT      CCA    4 CBZ  CCB HCA1 HCA2
CONECT      CCB    4 CCA  CCC HCB1 HCB2
CONECT      CCC    4 CCB  CCD HCC1 HCC2
CONECT      CCD    4 CCC  CCE HCD1 HCD2
CONECT      CCE    4 CCD  CCF HCE1 HCE2
CONECT      CCF    4 CCE  CCG HCF1 HCF2
CONECT      CCG    4 CCF  CCH HCG1 HCG2
CONECT      CCH    4 CCG  CCI HCH1 HCH2
CONECT      CCI    4 CCH  CCJ HCI1 HCI2
CONECT      CCJ    4 CCI  CCK HCJ1 HCJ2
CONECT      CCK    4 CCJ  CCL HCK1 HCK2
CONECT      CCL    4 CCK  CCM HCL1 HCL2
CONECT      CCM    4 CCL  CCN HCM1 HCM2
CONECT      CCN    4 CCM  CCO HCN1 HCN2
CONECT      CCO    4 CCN  CCP HCO1 HCO2
CONECT      CCP    4 CCO HCP1 HCP2 HCP3
CONECT      HBB    1 OBB
CONECT      HBA    1 CBA
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HAY    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HAB    1 CAB
CONECT      HAO    1 CAO
CONECT      HAP    1 OAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 OAR
CONECT      HAS    1 CAS
CONECT      H1     1 O1
CONECT      HAT    1 CAT
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAW    1 OAW
CONECT      HAZ    1 NAZ
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBU1    1 CBU
CONECT     HBU2    1 CBU
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HCB1    1 CCB
CONECT     HCB2    1 CCB
CONECT     HCC1    1 CCC
CONECT     HCC2    1 CCC
CONECT     HCD1    1 CCD
CONECT     HCD2    1 CCD
CONECT     HCE1    1 CCE
CONECT     HCE2    1 CCE
CONECT     HCF1    1 CCF
CONECT     HCF2    1 CCF
CONECT     HCG1    1 CCG
CONECT     HCG2    1 CCG
CONECT     HCH1    1 CCH
CONECT     HCH2    1 CCH
CONECT     HCI1    1 CCI
CONECT     HCI2    1 CCI
CONECT     HCJ1    1 CCJ
CONECT     HCJ2    1 CCJ
CONECT     HCK1    1 CCK
CONECT     HCK2    1 CCK
CONECT     HCL1    1 CCL
CONECT     HCL2    1 CCL
CONECT     HCM1    1 CCM
CONECT     HCM2    1 CCM
CONECT     HCN1    1 CCN
CONECT     HCN2    1 CCN
CONECT     HCO1    1 CCO
CONECT     HCO2    1 CCO
CONECT     HCP1    1 CCP
CONECT     HCP2    1 CCP
CONECT     HCP3    1 CCP
END   
HET    GM3            158
HETNAM     GM3 N-{1-[(HEXOPYRANOSYLOXY)METHYL]-2-HYDROXYNONADECYL}TETR
HETNAM   2 GM3 ACOSANAMIDE
FORMUL      GM3    C50 H99 N1 O8

RESIDUE   GM6     56
CONECT      OAG    2 NAF  HAG
CONECT      NAF    3 OAG  CAD  HAF
CONECT      CAD    3 NAF  OAE  CAC
CONECT      OAE    1 CAD
CONECT      CAC    4 CAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC  CAK  CAA  HAB
CONECT      CAK    3 CAB  OAL  NAM
CONECT      OAL    1 CAK
CONECT      NAM    3 CAK  CAN  HAM
CONECT      CAN    4 NAM  CAY  CAO  HAN
CONECT      CAY    3 CAN  OAZ  NBB
CONECT      OAZ    1 CAY
CONECT      NBB    3 CAY  CBA  HBB
CONECT      CBA    4 NBB HBA1 HBA2 HBA3
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    3 CAO  CAT  CAQ
CONECT      CAT    3 CAP  NAU  HAT
CONECT      NAU    3 CAT  CAR  HAU
CONECT      CAR    3 NAU  CAV  CAQ
CONECT      CAV    3 CAR  CAX  HAV
CONECT      CAX    3 CAV  CAW  HAX
CONECT      CAW    3 CAX  CAS  HAW
CONECT      CAS    3 CAW  CAQ  HAS
CONECT      CAQ    3 CAP  CAR  CAS
CONECT      CAA    4 CAB  CAH HAA1 HAA2
CONECT      CAH    4 CAA  CAJ  CAI  HAH
CONECT      CAJ    4 CAH HAJ1 HAJ2 HAJ3
CONECT      CAI    4 CAH HAI1 HAI2 HAI3
CONECT      HAG    1 OAG
CONECT      HAF    1 NAF
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HAB    1 CAB
CONECT      HAM    1 NAM
CONECT      HAN    1 CAN
CONECT      HBB    1 NBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAT    1 CAT
CONECT      HAU    1 NAU
CONECT      HAV    1 CAV
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT      HAS    1 CAS
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HAH    1 CAH
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
END   
HET    GM6             56
HETSYN     GM6 GM6001
HETNAM     GM6 3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYL
HETNAM   2 GM6 AMIDE
FORMUL      GM6    C20 H28 N4 O4

RESIDUE   GMA     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N2     3 C   HN2A  HN1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT     HN2A    1 N2
CONECT      HN1    1 N2
END   
HET    GMA             20
HETNAM     GMA 4-AMIDO-4-CARBAMOYL-BUTYRIC ACID
FORMUL      GMA    C5 H10 N2 O3

RESIDUE   GMC     39
CONECT      C10    4 N6  H101 H102 H103
CONECT      N6     3 C10  C9   C6
CONECT      C9     4 N6   HC1  HC2  HC3
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C4'  C2'  N3'  H3'
CONECT      N3'    3 C3' H3'1 H3'2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HC1    1 C9
CONECT      HC2    1 C9
CONECT      HC3    1 C9
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT     H3'1    1 N3'
CONECT     H3'2    1 N3'
END   
HET    GMC             39
HETSYN     GMC 6N-DIMETHYL-3'-DEOXY-AMINO-ADENOSINE
HETNAM     GMC (2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-Y
HETNAM   2 GMC L]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL
FORMUL      GMC    C12 H18 N6 O3

RESIDUE   GMH     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   O7   H71  H72
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   HO7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO7    1 O7
END   
HET    GMH             28
HETNAM     GMH L-GLYCERO-D-MANNO-HEPTOPYRANOSE
FORMUL      GMH    C7 H14 O7

RESIDUE   GMM    200
CONECT      CAH    4 CAI HAH1 HAH2 HAH3
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    4 CAS  CAU HAT1 HAT2
CONECT      CAU    4 CAT  CAV HAU1 HAU2
CONECT      CAV    4 CAU  CAW HAV1 HAV2
CONECT      CAW    4 CAV  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CAY HAX1 HAX2
CONECT      CAY    4 CAX  CAZ HAY1 HAY2
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  HBA
CONECT      CBB    4 CBA  CBC HBB1 HBB2
CONECT      CBC    4 CBB  CBD HBC1 HBC2
CONECT      CBD    4 CBC  CBE HBD1 HBD2
CONECT      CBE    4 CBD  CBF HBE1 HBE2
CONECT      CBF    4 CBE  CBG HBF1 HBF2
CONECT      CBG    4 CBF  CBH HBG1 HBG2
CONECT      CBH    4 CBG  CBI HBH1 HBH2
CONECT      CBI    4 CBH  CBJ HBI1 HBI2
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CBK    3 CBJ  CBL  HBK
CONECT      CBL    4 CBK  CBM HBL1 HBL2
CONECT      CBM    4 CBL  CBN HBM1 HBM2
CONECT      CBN    4 CBM  CBO HBN1 HBN2
CONECT      CBO    4 CBN  CBP HBO1 HBO2
CONECT      CBP    4 CBO  CBQ HBP1 HBP2
CONECT      CBQ    4 CBP  CBR HBQ1 HBQ2
CONECT      CBR    4 CBQ  CBS HBR1 HBR2
CONECT      CBS    4 CBR  CBT HBS1 HBS2
CONECT      CBT    4 CBS  CBU HBT1 HBT2
CONECT      CBU    4 CBT  CBV HBU1 HBU2
CONECT      CBV    4 CBU  CBW HBV1 HBV2
CONECT      CBW    4 CBV  CBX HBW1 HBW2
CONECT      CBX    4 CBW  CBY HBX1 HBX2
CONECT      CBY    4 CBX  CBZ HBY1 HBY2
CONECT      CBZ    4 CBY  CCA HBZ1 HBZ2
CONECT      CCA    4 CBZ  CCB HCA1 HCA2
CONECT      CCB    4 CCA  CCC HCB1 HCB2
CONECT      CCC    4 CCB  CCD HCC1 HCC2
CONECT      CCD    4 CCC  CCE HCD1 HCD2
CONECT      CCE    4 CCD  OCF  CCG  HCE
CONECT      OCF    2 CCE  HCF
CONECT      CCG    4 CCE  CCH  CCQ  HCG
CONECT      CCH    4 CCG  CCI HCH1 HCH2
CONECT      CCI    4 CCH  CCJ HCI1 HCI2
CONECT      CCJ    4 CCI  CCK HCJ1 HCJ2
CONECT      CCK    4 CCJ  CCL HCK1 HCK2
CONECT      CCL    4 CCK  CCM HCL1 HCL2
CONECT      CCM    4 CCL  CCN HCM1 HCM2
CONECT      CCN    4 CCM  CCO HCN1 HCN2
CONECT      CCO    4 CCN HCO1 HCO2 HCO3
CONECT      CCQ    3 CCG  OCR  OCS
CONECT      OCR    1 CCQ
CONECT      OCS    2 CCQ  CCT
CONECT      CCT    4 OCS  CCU HCT1 HCT2
CONECT      CCU    4 CCT  OCV  CDC  HCU
CONECT      OCV    2 CCU  CCW
CONECT      CCW    4 OCV  OCX  CCY  HCW
CONECT      OCX    2 CCW  HCX
CONECT      CCY    4 CCW  OCZ  CDA  HCY
CONECT      OCZ    2 CCY  HCZ
CONECT      CDA    4 CCY  ODB  CDC  HDA
CONECT      ODB    2 CDA  HDB
CONECT      CDC    4 CCU  CDA  ODD  HDC
CONECT      ODD    2 CDC  HDD
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HBU1    1 CBU
CONECT     HBU2    1 CBU
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HCB1    1 CCB
CONECT     HCB2    1 CCB
CONECT     HCC1    1 CCC
CONECT     HCC2    1 CCC
CONECT     HCD1    1 CCD
CONECT     HCD2    1 CCD
CONECT      HCE    1 CCE
CONECT      HCF    1 OCF
CONECT      HCG    1 CCG
CONECT     HCH1    1 CCH
CONECT     HCH2    1 CCH
CONECT     HCI1    1 CCI
CONECT     HCI2    1 CCI
CONECT     HCJ1    1 CCJ
CONECT     HCJ2    1 CCJ
CONECT     HCK1    1 CCK
CONECT     HCK2    1 CCK
CONECT     HCL1    1 CCL
CONECT     HCL2    1 CCL
CONECT     HCM1    1 CCM
CONECT     HCM2    1 CCM
CONECT     HCN1    1 CCN
CONECT     HCN2    1 CCN
CONECT     HCO1    1 CCO
CONECT     HCO2    1 CCO
CONECT     HCO3    1 CCO
CONECT     HCT1    1 CCT
CONECT     HCT2    1 CCT
CONECT      HCU    1 CCU
CONECT      HCW    1 CCW
CONECT      HCX    1 OCX
CONECT      HCY    1 CCY
CONECT      HCZ    1 OCZ
CONECT      HDA    1 CDA
CONECT      HDB    1 ODB
CONECT      HDC    1 CDC
CONECT      HDD    1 ODD
END   
HET    GMM            200
HETSYN     GMM 6-O-[(23Z,33Z)-3-HYDROXY-2-OCTYLDOPENTACONTA-23,33-DIEN
HETSYN   2 GMM OYL]-ALPHA-D-IDOPYRANOSE
HETNAM     GMM GLUCOSE MONOMYCOLATE
FORMUL      GMM    C66 H126 O8

RESIDUE   GMN     96
CONECT      O2     2 C23  C10
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  O3
CONECT      C22    3 C21  C23  O1
CONECT      C23    3 O2   C22  C24
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C20  C24  H19
CONECT      O1     2 C22  C1
CONECT      O3     2 C21  C25
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   N3   H21  H22
CONECT      C4     4 C5   N3   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C7   N3   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C9   N3   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 O2   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      C13    4 C14  N12 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C16  N12 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C18  N12 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C25    4 O3   C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      C28    4 C29  N27 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C31  N27 H301 H302
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C33  N27 H321 H322
CONECT      C33    4 C32 H331 H332 H333
CONECT      N3     4 C2   C4   C6   C8
CONECT      N12    4 C11  C13  C15  C17
CONECT      N27    4 C26  C28  C30  C32
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    GMN             96
HETSYN     GMN GALLAMINE
HETNAM     GMN 2,2',2"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETH
HETNAM   2 GMN YLETHANAMINIUM]
FORMUL      GMN    C30 H60 N3 O3 3+

RESIDUE   GMP     33
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GMP             33
HETNAM     GMP GUANOSINE
FORMUL      GMP    C10 H13 N5 O5

RESIDUE   GMS     37
CONECT      P      4 OP1  SE   O5'  OP2
CONECT      OP1    1 P
CONECT      SE     2 P    HS
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP2    2 P   HOP2
CONECT      HS     1 SE
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP2    1 OP2
END   
HET    GMS             37
HETNAM     GMS 2'-DEOXYGUANOSINE-5'-MONOSELENOPHOSPHATE
FORMUL      GMS    C10 H14 N5 O6 P1 Se1

RESIDUE   GMU     52
CONECT      OP3    2 P    H3P
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP2    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H1
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      O2'    2 C2'  CA'
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  NC' HB'1 HB'2
CONECT      NC'    3 CB'  CD'  HC'
CONECT      CD'    4 NC'  NE'  NF'  HD'
CONECT      NE'    3 CD' HE'1 HE'2
CONECT      NF'    3 CD' HF'1 HF'2
CONECT      OP1    1 P
xxCONECT      H3P    1 OP3
xxCONECT      H2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1     1 C3'
CONECT      H3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HC'    1 NC'
CONECT      HD'    1 CD'
CONECT     HE'1    1 NE'
CONECT     HE'2    1 NE'
CONECT     HF'1    1 NF'
CONECT     HF'2    1 NF'
END   
HET    GMU             52
HETNAM     GMU 2'-O-[(2-GUANIDINIUM)ETHYL]-5-METHYLURIDINE 5'-MONOPHOS
HETNAM   2 GMU PHATE
FORMUL      GMU    C13 H24 N5 O9 P1

RESIDUE   GMY     80
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   O23
CONECT      C3     3 C2   C4   N22
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O24
CONECT      C6     3 C1   C5   O25
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   C27  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  O28  H10
CONECT      C11    4 C10  C12  O30  H11
CONECT      C12    4 C11  C13  C31  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C32
CONECT      C15    4 C14  C16  O33  H15
CONECT      C16    4 C15  C17  O37  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C39
CONECT      C21    3 C20  N22  O40
CONECT      N22    3 C3   C21  HN2
CONECT      O23    1 C2
CONECT      O24    1 C5
CONECT      O25    2 C6   C26
CONECT      C26    4 O25 H261 H262 H263
CONECT      C27    4 C8  H271 H272 H273
CONECT      O28    2 C10  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT      O30    2 C11  HO0
CONECT      C31    4 C12 H311 H312 H313
CONECT      C32    4 C14 H321 H322 H323
CONECT      O33    2 C15  C34
CONECT      C34    3 O33  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34 HN61 HN62
CONECT      O37    2 C16  C38
CONECT      C38    4 O37 H381 H382 H383
CONECT      C39    4 C20 H391 H392 H393
CONECT      O40    1 C21
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HN2    1 N22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      HO0    1 O30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     HN61    1 N36
CONECT     HN62    1 N36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    GMY             80
HETNAM     GMY GELDANAMYCIN
FORMUL      GMY    C29 H40 N2 O9

RESIDUE   GN1     35
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      OP1    2 P   HOP1
CONECT      P      4 OP1  OP2  OP3  O1'
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      C2'    4 C1'  C3'  N2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      O1'    2 C1'  P
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      N2'    3 C2'  C7' HN2'
CONECT      C7'    3 C8'  N2'  O7'
CONECT      O6'    2 C6' HO6'
CONECT      O7'    1 C7'
CONECT      H1'    1 C1'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HN2'    1 N2'
CONECT     HO6'    1 O6'
END   
HET    GN1             35
HETSYN     GN1 N-ACETYL-D-GLUCOSAMINE-1-PHOSPHATE
HETNAM     GN1 2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRA
HETNAM   2 GN1 NOSE
FORMUL      GN1    C8 H16 N1 O9 P1

RESIDUE   GN7     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N7   H1'
CONECT      N9     2 C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C1'  C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GN7             37
HETNAM     GN7 N7-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      GN7    C10 H14 N5 O7 P1

RESIDUE   GN8     37
CONECT      OAA    1 CAU
CONECT      CAU    3 OAA  CAW  NAX
CONECT      CAW    3 CAU  CAF  SAP
CONECT      CAF    3 CAW  CAR  HAF
CONECT      CAR    3 CAF  CAQ  CAK
CONECT      CAQ    3 CAR  OAC  CAT
CONECT      OAC    2 CAQ  HAC
CONECT      CAT    3 CAQ  NAY  CAN
CONECT      NAY    3 CAT  OAD  OAB
CONECT      OAD    1 NAY
CONECT      OAB    1 NAY
CONECT      CAN    3 CAT  CAJ  HAN
CONECT      CAJ    3 CAN  CAK  HAJ
CONECT      CAK    3 CAR  CAJ  HAK
CONECT      SAP    2 CAW  CAV
CONECT      CAV    3 SAP  SAE  NAX
CONECT      SAE    1 CAV
CONECT      NAX    3 CAU  CAV  CAO
CONECT      CAO    4 NAX  CAS HAO1 HAO2
CONECT      CAS    3 CAO  CAL  CAM
CONECT      CAL    3 CAS  CAH  HAL
CONECT      CAM    3 CAS  CAI  HAM
CONECT      CAI    3 CAM  CAG  HAI
CONECT      CAG    3 CAI  CAH  HAG
CONECT      CAH    3 CAL  CAG  HAH
CONECT      HAC    1 OAC
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAF    1 CAF
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
END   
HET    GN8             37
HETNAM     GN8 (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOT
HETNAM   2 GN8 HIAZOLIDIN-4-ONE
FORMUL      GN8    C17 H12 N2 O4 S2

RESIDUE   GNA     45
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      N4     3 C4   C12  HN4
CONECT      C12    3 N4   N6   N7
CONECT      N6     2 C12  HN6
CONECT      N7     3 C12 HN71 HN72
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT      HN4    1 N4
CONECT      HN6    1 N6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HOB1    1 O1B
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    GNA             45
HETNAM     GNA 2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEURAMINIC ACID
FORMUL      GNA    C12 H22 N4 O7

RESIDUE   GNB     57
CONECT      C      3 OT1  OT2  CA
CONECT      OT1    2 C   HOT1
CONECT      OT2    1 C
CONECT      N      3 CA  H11N H12N
CONECT      CA     4 C    N    CB   HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CB2    4 SG2  CA2 HB21 HB22
CONECT      SG2    2 CB2  CD2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE   N2
CONECT      OE     1 CD
CONECT      N2     3 CD   CA2 HN21
CONECT      CA2    4 CB2  N2   C2   HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3  HO31
CONECT      CD2    4 SG2  OZ1  OH1  HD2
CONECT      OZ1    2 CD2 HOZ1
CONECT      CG2    3 CL1  CL2  CH
CONECT      CL1    3 CG2  CM1  HL1
CONECT      CL2    3 CG2  CM2  HL2
CONECT      CM1    3 CL1  CZ   HM1
CONECT      CM2    3 CL2  CZ   HM2
CONECT      CZ     3 CM1  CM2  N7
CONECT      OH1    2 CD2  CH
CONECT      CH     4 CG2  OH1  HC1  HC2
CONECT      N7     3 CZ   O8   O9
CONECT      O8     1 N7
CONECT      O9     1 N7
CONECT     HOT1    1 OT1
CONECT     H11N    1 N
CONECT     H12N    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HN21    1 N2
CONECT      HA2    1 CA2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HO31    1 O32
CONECT      HD2    1 CD2
CONECT     HOZ1    1 OZ1
CONECT      HL1    1 CL1
CONECT      HL2    1 CL2
CONECT      HM1    1 CM1
CONECT      HM2    1 CM2
CONECT      HC1    1 CH
CONECT      HC2    1 CH
END   
HET    GNB             57
HETNAM     GNB S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE
FORMUL      GNB    C18 H24 N4 O10 S1

RESIDUE   GND     27
CONECT      CA     4 CB   C    N    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      4 CA   HN1  HN2  HN3
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    GND             27
HETNAM     GND 2-AMINO-5-GUANIDINO-PENTANOIC ACID
FORMUL      GND    C6 H15 N4 O2 1+

RESIDUE   GNE     39
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    2 P    HO1
CONECT      OP2    1 P
CONECT      OP3    2 P    HO3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   C11
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CM2  H2
CONECT      CM2    3 N2   C11  HM2
CONECT      N3     2 C2   C4
CONECT      C11    3 N1   CM2  H11
CONECT      C4     3 N9   C5   N3
xxCONECT      HO1    1 OP1
xxCONECT      HO3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 N2
CONECT      HM2    1 CM2
CONECT      H11    1 C11
END   
HET    GNE             39
HETNAM     GNE 1,N2-ETHENOGUANINE
FORMUL      GNE    C12 H14 N5 O7 P1

RESIDUE   GNF     64
CONECT      O11    1 C10
CONECT      C10    3 O11  C12  N9
CONECT      C12    4 C10  N20  C13  H12
CONECT      N20    3 C12  C21 HN20
CONECT      C21    3 N20  O29  N22
CONECT      O29    2 C21  C28
CONECT      C28    3 O29  C27  C23
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C28  C24  N22
CONECT      N22    2 C21  C23
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C19  C15  H14
CONECT      C19    4 C14  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C14  C16 H151 H152
CONECT      N9     3 C10  C8   HN9
CONECT      C8     4 N9   C7   H81  H82
CONECT      C7     4 C8   N    H71  H72
CONECT      N      3 C7   C5   HN
CONECT      C5     3 N    C4   C30
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C30    3 C5   C31  H30
CONECT      C31    3 C30  C2   H31
CONECT      C2     3 C3   C31  O
CONECT      O      2 C2   C
CONECT      C      4 O    H1   H2   H3A
CONECT      H12    1 C12
CONECT     HN20    1 N20
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN9    1 N9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3A    1 C
END   
HET    GNF             64
HETNAM     GNF N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYP
HETNAM   2 GNF HENYL)AMINO]ETHYL}-L-ALANINAMIDE
FORMUL      GNF    C25 H32 N4 O3

RESIDUE   GNG     32
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   N2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      N2     3 C2  HN21 HN22
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN3    1 N3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    GNG             32
HETNAM     GNG 2'-DEOXY-GUANOSINE
FORMUL      GNG    C10 H13 N5 O4

RESIDUE   GNH     44
CONECT      N3B    3 PB  HN31 HN32
CONECT      PB     4 N3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HN31    1 N3B
CONECT     HN32    1 N3B
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GNH             44
HETNAM     GNH AMINOPHOSPHONIC ACID-GUANYLATE ESTER
FORMUL      GNH    C10 H16 N6 O10 P2

RESIDUE   GNI     55
CONECT      O11    1 C10
CONECT      C10    3 O11  N9   C12
CONECT      N20    2 C21  O13
CONECT      C21    3 N20  C9   C12
CONECT      C28    3 C27  C23 CL26
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25 CL29
CONECT      C25    3 C26  C24  O21
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C28  C24  H23
CONECT      C13    3 C14  O13  C12
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N9     3 C10  C8   H9
CONECT      C8     4 N9   C7  H8C1 H8C2
CONECT      C7     4 C8   O21 H7C1 H7C2
CONECT      C5     3 C4   C30  H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C9   H3
CONECT      C30    3 C5   C31  C2
CONECT      C31    3 C30  C9   H31
CONECT      O      1 C
CONECT      C      3 O    O3   C2
CONECT      O3     2 C    HA
CONECT      C2     4 C30  C   H2C1 H2C2
CONECT      C9     3 C21  C3   C31
CONECT      O13    2 N20  C13
CONECT      C12    3 C10  C21  C13
CONECT      O21    2 C25  C7
CONECT     CL26    1 C28
CONECT     CL29    1 C26
CONECT      H9     1 N9
CONECT      H27    1 C27
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H31    1 C31
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      HA     1 O3
END   
HET    GNI             55
HETNAM     GNI (3-{4-[2-(2,4-DICHLORO-PHENOXY)-ETHYLCARBAMOYL]-5-PHENY
HETNAM   2 GNI L-ISOXAZOL-3-YL}-PHENYL)-ACETIC ACID
FORMUL      GNI    C26 H20 Cl2 N2 O5

RESIDUE   GNP     49
CONECT      PG     4 O1G  O2G  O3G  N3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      N3B    3 PG   PB  HNB3
CONECT      PB     4 N3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
CONECT     HNB3    1 N3B
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GNP             49
HETNAM     GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
FORMUL      GNP    C10 H17 N6 O13 P3

RESIDUE   GNQ     70
CONECT      O5     1 S
CONECT      S      4 O5   O4   C17  C16
CONECT      O4     1 S
CONECT      C17    4 S    C18 H171 H172
CONECT      C18    3 C17  C20  C19
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C19  H23
CONECT      C19    3 C18  C23  H19
CONECT      C16    4 S    CA  H161 H162
CONECT      CA     4 C16  N    C    HA
CONECT      N      3 CA   C11  HN
CONECT      C11    3 N    O3   N3
CONECT      O3     1 C11
CONECT      N3     3 C11  C15  C12
CONECT      C15    4 N3   C14 H151 H152
CONECT      C14    4 C15  O2  H141 H142
CONECT      O2     2 C14  C13
CONECT      C13    4 O2   C12 H131 H132
CONECT      C12    4 N3   C13 H121 H122
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N2     3 C    C9   HN2
CONECT      C9     4 N2   C10  C8   H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C8     4 C9   N1   H81  H82
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 N1   C6   C4
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C2   H5
CONECT      C4     3 C7   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C5   C3   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   F1   F2   F3
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    GNQ             70
HETNAM     GNQ N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-
HETNAM   2 GNQ {[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOET
HETNAM   3 GNQ HYL]MORPHOLINE-4-CARBOXAMIDE
FORMUL      GNQ    C25 H31 F3 N4 O6 S1

RESIDUE   GNR     26
CONECT      OAM    1 CAH
CONECT      CAH    3 OAM  NAG  CAI
CONECT      NAG    3 CAH  CAD  HAG
CONECT      CAD    3 NAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  SAJ
CONECT      SAJ    2 CAE  CAI
CONECT      CAI    4 CAH  SAJ  CAK  HAI
CONECT      CAK    4 CAI  CAL HAK1 HAK2
CONECT      CAL    3 CAK  OAN  NAO
CONECT      OAN    1 CAL
CONECT      NAO    3 CAL  OAP  HAO
CONECT      OAP    2 NAO  HAP
CONECT      HAG    1 NAG
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAO    1 NAO
CONECT      HAP    1 OAP
END   
HET    GNR             26
HETNAM     GNR 2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HY
HETNAM   2 GNR DROXYACETAMIDE
FORMUL      GNR    C10 H10 N2 O3 S1

RESIDUE   GNS     29
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   N    C3   H2
CONECT      N      3 C2   S1   HN
CONECT      S1     4 N    O1S  O2S  O3S
CONECT      O1S    2 S1   H1S
CONECT      O2S    1 S1
CONECT      O3S    1 S1
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   H6O
CONECT      O4     2 C4   HO4
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN     1 N
CONECT      H1S    1 O1S
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H6O    1 O6
CONECT      HO4    1 O4
CONECT      HO1    1 O1
END   
HET    GNS             29
HETNAM     GNS N-SULFO-ALPHA-D-GLUCOSAMINE
FORMUL      GNS    C6 H13 N1 O8 S1

RESIDUE   GNT     42
CONECT      C1     3 C2   C42  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O18  H3
CONECT      C4     4 C3   C41 H41A  H42
CONECT      C41    4 C4   C42  O5   H41
CONECT      C42    4 C1   C41  C12  C14
CONECT      O5     2 C41  C13
CONECT      C6     3 C7   C13  O17
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C15  H8
CONECT      C9     4 N10  C15  H91  H92
CONECT      N10    3 C9   C11  C19
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C42  C11 H121 H122
CONECT      C13    3 O5   C6   C14
CONECT      C14    3 C42  C13  C15
CONECT      C15    3 C8   C9   C14
CONECT      C16    4 O17 H161 H162 H163
CONECT      O17    2 C6   C16
CONECT      O18    2 C3   H18
CONECT      C19    4 N10 H191 H192 H193
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C41
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H18    1 O18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    GNT             42
HETNAM     GNT (-)-GALANTHAMINE
FORMUL      GNT    C17 H21 N1 O3

RESIDUE   GOA      9
CONECT      C1     3 C2   O11  O12
CONECT      C2     4 C1   O2   H22  H21
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      O2     2 C2   H2
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H12    1 O12
CONECT      H2     1 O2
END   
HET    GOA              9
HETSYN     GOA HYDROXYACETIC ACID; HYDROXYETHANOIC ACID
HETNAM     GOA GLYCOLIC ACID
FORMUL      GOA    C2 H4 O3

RESIDUE   GOL     14
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    GOL             14
HETNAM     GOL GLYCEROL
FORMUL      GOL    C3 H8 O3

RESIDUE   GOM     53
CONECT      N      4 CA   HN2  HN3  H
CONECT      C      4 CA   OP3  HC1  HC2
CONECT      CA     4 N    C    CB   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    1 CD
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT      OP3    2 C    P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      H      1 N
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    GOM             53
HETNAM     GOM GLUTAMOL-AMP
FORMUL      GOM    C15 H22 N6 O9 P1 1-

RESIDUE   GOX     25
CONECT      C1     3 N1   C2   N5
CONECT      N1     2 C1   O7
CONECT      C2     4 C1   O2   C3   HC2
CONECT      N5     3 C1   C5   HN5
CONECT      O7     2 N1   HO7
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 N5   C4   C6   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   HO6
CONECT      HC2    1 C2
CONECT      HN5    1 N5
CONECT      HO7    1 O7
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO6    1 O6
END   
HET    GOX             25
HETSYN     GOX D-GLUCONHYDROXIMO-1,5-LACTAM
HETNAM     GOX (2S,3S,4R,5R)-6-(HYDROXYAMINO)-2-(HYDROXYMETHYL)-2,3,4,
HETNAM   2 GOX 5-TETRAHYDROPYRIDINE-3,4,5-TRIOL
FORMUL      GOX    C6 H12 N2 O5

RESIDUE   GP1     30
CONECT      C1B    4 C2B  O1B  O6B  H1
CONECT      C2B    4 C1B  C3B  N2B  H2
CONECT      C3B    4 C2B  C4B  O3B  H3
CONECT      C4B    4 C3B  C5B  O4B  H4
CONECT      C5B    4 C4B  C6B  O6B  H5
CONECT      C6B    4 C5B  O5B  H61  H62
CONECT      N2B    3 C2B HN21 HN22
CONECT      O1B    2 C1B  P4B
CONECT      O3B    2 C3B  HO3
CONECT      O4B    2 C4B  HO4
CONECT      O5B    2 C6B  HO5
CONECT      O6B    2 C1B  C5B
CONECT      O7B    2 P4B HOP1
CONECT      P4B    4 O1B  O7B  O8B  O9B
CONECT      O8B    1 P4B
CONECT      O9B    2 P4B HOP2
CONECT      H1     1 C1B
CONECT      H2     1 C2B
CONECT      H3     1 C3B
CONECT      H4     1 C4B
CONECT      H5     1 C5B
CONECT      H61    1 C6B
CONECT      H62    1 C6B
CONECT     HN21    1 N2B
CONECT     HN22    1 N2B
CONECT      HO3    1 O3B
CONECT      HO4    1 O4B
CONECT      HO5    1 O5B
xxCONECT     HOP1    1 O7B
xxCONECT     HOP2    1 O9B
END   
HET    GP1             30
HETNAM     GP1 GLUCOSAMINE 1-PHOSPHATE
FORMUL      GP1    C6 H14 N1 O8 P1

RESIDUE   GP2     45
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N2
CONECT      N1     3 C6   C2   HN1
CONECT      N2     3 C2  HN21 HN22
CONECT      N9     3 C4   C8   C1'
CONECT      C8     3 N7   N9   H8
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H2
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  C3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      C3A    4 PA   PB  H3A1 H3A2
CONECT      PB     4 C3A  O1B  O3B  O2B
CONECT      O1B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      O2B    2 PB   H2B
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2A    1 O2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
xxCONECT      H3B    1 O3B
xxCONECT      H2B    1 O2B
END   
HET    GP2             45
HETNAM     GP2 PHOSPHOMETHYLPHOSPHONIC ACID GUANOSYL ESTER
FORMUL      GP2    C11 H17 N5 O10 P2

RESIDUE   GP3     78
CONECT      N9A    3 C8A  C4A  C1D
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  O6A  N1A
CONECT      O6A    1 C6A
CONECT      N1A    3 C6A  C2A  H1A
CONECT      C2A    3 N1A  N2A  N3A
CONECT      N2A    3 C2A H21A H22A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5D    2 C5D  PA
CONECT      C5D    4 O5D  C4D H51A H52A
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3A
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2A
CONECT      C1D    4 N9A  O4D  C2D  H1D
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O5E
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O5E    2 PG   C5E
CONECT      C5E    4 O5E  C4E H51B H52B
CONECT      C4E    4 C5E  O4E  C3E  H4E
CONECT      O4E    2 C4E  C1E
CONECT      C3E    4 C4E  O3E  C2E  H3E
CONECT      O3E    2 C3E HO3B
CONECT      C2E    4 C3E  O2E  C1E  H2E
CONECT      O2E    2 C2E HO2B
CONECT      C1E    4 O4E  C2E  N9B  H1E
CONECT      N9B    3 C1E  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  O6B  N1B
CONECT      O6B    1 C6B
CONECT      N1B    3 C6B  C2B  H1B
CONECT      C2B    3 N1B  N2B  N3B
CONECT      N2B    3 C2B H21B H22B
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
CONECT      H8A    1 C8A
CONECT      H1A    1 N1A
CONECT     H21A    1 N2A
CONECT     H22A    1 N2A
CONECT     H51A    1 C5D
CONECT     H52A    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3A    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2A    1 O2D
CONECT      H1D    1 C1D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
CONECT     H51B    1 C5E
CONECT     H52B    1 C5E
CONECT      H4E    1 C4E
CONECT      H3E    1 C3E
CONECT     HO3B    1 O3E
CONECT      H2E    1 C2E
CONECT     HO2B    1 O2E
CONECT      H1E    1 C1E
CONECT      H8B    1 C8B
CONECT      H1B    1 N1B
CONECT     H21B    1 N2B
CONECT     H22B    1 N2B
END   
HET    GP3             78
HETNAM     GP3 DIGUANOSINE-5'-TRIPHOSPHATE
FORMUL      GP3    C20 H27 N10 O18 P3

RESIDUE   GP4     30
CONECT      C1A    4 C2A  O6A  O1A  H1
CONECT      C2A    4 C1A  C3A  N2A  H2
CONECT      C3A    4 C2A  C4A  O3A  H3
CONECT      C4A    4 C3A  C5A  O4A  H4
CONECT      C5A    4 C4A  C6A  O6A  H5
CONECT      C6A    4 C5A  O5A  H61  H62
CONECT      N2A    3 C2A HN21 HN22
CONECT      O3A    2 C3A  HO3
CONECT      O4A    2 C4A  P4A
CONECT      O5A    2 C6A  HO5
CONECT      O6A    2 C1A  C5A
CONECT      O7A    2 P4A HOP1
CONECT      P4A    4 O4A  O7A  O8A  O9A
CONECT      O8A    1 P4A
CONECT      O9A    2 P4A HOP2
CONECT      O1A    2 C1A  HO1
CONECT      H1     1 C1A
CONECT      H2     1 C2A
CONECT      H3     1 C3A
CONECT      H4     1 C4A
CONECT      H5     1 C5A
CONECT      H61    1 C6A
CONECT      H62    1 C6A
CONECT     HN21    1 N2A
CONECT     HN22    1 N2A
CONECT      HO3    1 O3A
CONECT      HO5    1 O5A
xxCONECT     HOP1    1 O7A
xxCONECT     HOP2    1 O9A
CONECT      HO1    1 O1A
END   
HET    GP4             30
HETNAM     GP4 GLUCOSAMINE 4-PHOSPHATE
FORMUL      GP4    C6 H14 N1 O8 P1

RESIDUE   GP5     88
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PCC
CONECT      PCC    4 O5'  OAN  OAE  OBG
CONECT      OAN    1 PCC
CONECT      OAE    2 PCC  HAE
CONECT      OBG    2 PCC  PCE
CONECT      PCE    4 OBG  OAP  OAG  OBI
CONECT      OAP    1 PCE
CONECT      OAG    2 PCE  HAG
CONECT      OBI    2 PCE  PCG
CONECT      PCG    4 OBI  OAR  OAI  OBJ
CONECT      OAR    1 PCG
CONECT      OAI    2 PCG  HAI
CONECT      OBJ    2 PCG  PCF
CONECT      PCF    4 OBJ  OAQ  OAH  OBH
CONECT      OAQ    1 PCF
CONECT      OAH    2 PCF  HAH
CONECT      OBH    2 PCF  PCD
CONECT      PCD    4 OBH  OAO  OAF  OBD
CONECT      OAO    1 PCD
CONECT      OAF    2 PCD  HAF
CONECT      OBD    2 PCD  CAV
CONECT      CAV    4 OBD  CBZ HAV1 HAV2
CONECT      CBZ    4 CAV  OBF  CBV  HBZ
CONECT      OBF    2 CBZ  CXB
CONECT      CBV    4 CBZ  OAL  CBW  HBV
CONECT      OAL    2 CBV  HAL
CONECT      CBW    4 CBV  OAM  CXB  HBW
CONECT      OAM    2 CBW  HAM
CONECT      CXB    4 OBF  CBW  NBY  HXB
CONECT      NBY    3 CXB  CAT  CBR
CONECT      CAT    3 NBY  NAX  HAT
CONECT      NAX    2 CAT  CBP
CONECT      CBP    3 NAX  CBR  CBN
CONECT      CBR    3 NBY  CBP  NAZ
CONECT      NAZ    2 CBR  CBL
CONECT      CBL    3 NAZ  NAB  NBB
CONECT      NAB    3 CBL HAB1 HAB2
CONECT      NBB    3 CBL  CBN  HBB
CONECT      CBN    3 CBP  NBB  OAD
CONECT      OAD    1 CBN
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HAE    1 OAE
xxCONECT      HAG    1 OAG
xxCONECT      HAI    1 OAI
xxCONECT      HAH    1 OAH
xxCONECT      HAF    1 OAF
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HBZ    1 CBZ
CONECT      HBV    1 CBV
CONECT      HAL    1 OAL
CONECT      HBW    1 CBW
CONECT      HAM    1 OAM
CONECT      HXB    1 CXB
CONECT      HAT    1 CAT
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HBB    1 NBB
END   
HET    GP5             88
HETNAM     GP5 DIGUANOSINE-PENTAPHOSPHATE
FORMUL      GP5    C20 H29 N10 O24 P5

RESIDUE   GP6     33
CONECT      N1     2 C1   HN1
CONECT      N2     3 C1  HN21 HN22
CONECT      C1     3 N1   N2   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N3
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      N3     3 C5   C8   HN3
CONECT      C8     3 N3   O1   N4
CONECT      O1     1 C8
CONECT      N4     3 C8   C9   HN4
CONECT      C9     3 N4   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  CL
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      CL     1 C12
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    GP6             33
HETNAM     GP6 1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA
FORMUL      GP6    C14 H13 Cl1 N4 O1

RESIDUE   GP8     44
CONECT      N1     3 C1  HN11 HN12
CONECT      N2     2 C1   HN2
CONECT      C1     3 N1   N2   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N3
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      N3     3 C5   C8   HN3
CONECT      C8     3 N3   O1   N4
CONECT      O1     1 C8
CONECT      N4     3 C8   C9   HN4
CONECT      C9     3 N4   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O2     2 C12  C15
CONECT      C15    3 O2   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    GP8             44
HETNAM     GP8 1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA
FORMUL      GP8    C20 H18 N4 O2

RESIDUE   GPB     54
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HA22 HA21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C4A
CONECT      C5     4 C4   H53  H52  H51
CONECT      C4A    3 C4   C6   C8A
CONECT      C6     3 C4A  C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C14 H101 H102
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H
CONECT      CA     4 N    CB   CT   HA1
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     4 CB   CD   HG2  HG1
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HE2O
CONECT      CT     3 CA   O1   O2
CONECT      O1     2 CT   H1O
CONECT      O2     1 CT
CONECT     HA22    1 NA2
CONECT     HA21    1 NA2
CONECT      H53    1 C5
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H7     1 C7
CONECT      H8     1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H      1 N
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG2    1 CG
CONECT      HG1    1 CG
CONECT     HE2O    1 OE2
CONECT      H1O    1 O1
END   
HET    GPB             54
HETNAM     GPB N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5-
HETNAM   2 GPB YL)-ETHYL]-BENZOYL]GLUTAMIC ACID
FORMUL      GPB    C21 H23 N5 O5

RESIDUE   GPC     64
CONECT      N1G    3 C2G  C6G  H1G
CONECT      C2G    3 N1G  N2G  N3G
CONECT      N2G    3 C2G H21G H22G
CONECT      N3G    2 C2G  C4G
CONECT      C4G    3 N3G  C5G  N9G
CONECT      C5G    3 C4G  C6G  N7G
CONECT      C6G    3 N1G  C5G  O6G
CONECT      O6G    1 C6G
CONECT      N7G    2 C5G  C8G
CONECT      C8G    3 N7G  N9G  H8G
CONECT      N9G    3 C4G  C8G  C1D
CONECT      C1D    4 N9G  C2D  O4D  H1D
CONECT      C2D    4 C1D  F2D  C3D  H2D
CONECT      F2D    1 C2D
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  PC
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5D    4 C4D  O5D H51G H52G
CONECT      O5D    2 C5D HO5G
CONECT      PC     4 O3D  O1C  O2C  O5B
CONECT      O1C    1 PC
CONECT      O2C    2 PC  HOC2
CONECT      O5B    2 PC   C5X
CONECT      C5X    4 O5B  C4X H51C H52C
CONECT      C4X    4 C5X  O4B  C3X  H4B
CONECT      O4B    2 C4X  C1X
CONECT      C3X    4 C4X  O3B  C2X  H3B
CONECT      O3B    2 C3X HO3C
CONECT      C2X    4 C3X  O2B  C1X  H2B
CONECT      O2B    2 C2X HO2C
CONECT      C1X    4 O4B  C2X  N1C  H1B
CONECT      N1C    3 C1X  CC2  CC6
CONECT      CC2    3 N1C  O2X  N3C
CONECT      O2X    1 CC2
CONECT      N3C    2 CC2  CC4
CONECT      CC4    3 N3C  N4C  CC5
CONECT      N4C    3 CC4 H41C H42C
CONECT      CC5    3 CC4  CC6  H5C
CONECT      CC6    3 N1C  CC5  H6C
CONECT      H1G    1 N1G
CONECT     H21G    1 N2G
CONECT     H22G    1 N2G
CONECT      H8G    1 C8G
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     H51G    1 C5D
CONECT     H52G    1 C5D
CONECT     HO5G    1 O5D
xxCONECT     HOC2    1 O2C
CONECT     H51C    1 C5X
CONECT     H52C    1 C5X
CONECT      H4B    1 C4X
CONECT      H3B    1 C3X
CONECT     HO3C    1 O3B
CONECT      H2B    1 C2X
CONECT     HO2C    1 O2B
CONECT      H1B    1 C1X
CONECT     H41C    1 N4C
CONECT     H42C    1 N4C
CONECT      H5C    1 CC5
CONECT      H6C    1 CC6
END   
HET    GPC             64
HETNAM     GPC 2'-FLUOROGUANYLYL-(3'-5')-PHOSPHOCYTIDINE
FORMUL      GPC    C19 H24 F1 N8 O11 P1

RESIDUE   GPE     27
CONECT      P      4 O11  O12  O14  O13
CONECT      O11    2 P    C1
CONECT      O12    2 P    C11
CONECT      O14    2 P    HO4
CONECT      O13    1 P
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   HO1
CONECT      O21    2 C2   HO2
CONECT      C11    4 O12  C12 H111 H112
CONECT      C12    4 C11  N   H121 H122
CONECT      N      3 C12  HN1  HN2
xxCONECT      HO4    1 O14
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO1    1 O31
CONECT      HO2    1 O21
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    GPE             27
HETNAM     GPE L-ALPHA-GLYCEROPHOSPHORYLETHANOLAMINE
FORMUL      GPE    C5 H14 N1 O6 P1

RESIDUE   GPG     68
CONECT      N9A    3 C8A  C4A  C1D
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  O6A  N1A
CONECT      O6A    1 C6A
CONECT      N1A    3 C6A  C2A  H1A
CONECT      C2A    3 N1A  N2A  N3A
CONECT      N2A    3 C2A H21A H22A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5D    2 C5D HO5A
CONECT      C5D    4 O5D  C4D H51A H52A
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3A
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D  P
CONECT      C1D    4 N9A  O4D  C2D  H1D
CONECT      P      4 O2D  O1P  O2P  O5E
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5E    2 P    C5E
CONECT      C5E    4 O5E  C4E H51B H52B
CONECT      C4E    4 C5E  O4E  C3E  H4E
CONECT      O4E    2 C4E  C1E
CONECT      C3E    4 C4E  O3E  C2E  H3E
CONECT      O3E    2 C3E HO3B
CONECT      C2E    4 C3E  O2E  C1E  H2E
CONECT      O2E    2 C2E HO2B
CONECT      C1E    4 O4E  C2E  N9B  H1E
CONECT      N9B    3 C1E  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  O6B  N1B
CONECT      O6B    1 C6B
CONECT      N1B    3 C6B  C2B  H1B
CONECT      C2B    3 N1B  N2B  N3B
CONECT      N2B    3 C2B H21B H22B
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
CONECT      H8A    1 C8A
CONECT      H1A    1 N1A
CONECT     H21A    1 N2A
CONECT     H22A    1 N2A
CONECT     HO5A    1 O5D
CONECT     H51A    1 C5D
CONECT     H52A    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3A    1 O3D
CONECT      H2D    1 C2D
CONECT      H1D    1 C1D
xxCONECT     HOP2    1 O2P
CONECT     H51B    1 C5E
CONECT     H52B    1 C5E
CONECT      H4E    1 C4E
CONECT      H3E    1 C3E
CONECT     HO3B    1 O3E
CONECT      H2E    1 C2E
CONECT     HO2B    1 O2E
CONECT      H1E    1 C1E
CONECT      H8B    1 C8B
CONECT      H1B    1 N1B
CONECT     H21B    1 N2B
CONECT     H22B    1 N2B
END   
HET    GPG             68
HETNAM     GPG GUANYLYL-2',5'-PHOSPHOGUANOSINE
FORMUL      GPG    C20 H25 N10 O12 P1

RESIDUE   GPI     54
CONECT      C2     4 N6   C3   C1   H2
CONECT      N6     3 C2   C5   C7
CONECT      C5     4 N6   C4   H51  H52
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C5   C3   H41  H42
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C14
CONECT      C14    4 O2   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      N19    2 C20  C18
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      C17    3 C16  C22  C18
CONECT      C18    3 N19  C17  H18
CONECT      C7     3 N6   O7   C8
CONECT      O7     1 C7
CONECT      C8     3 C7   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   C12  C13  C10
CONECT      C12    4 C9  H121 H122 H123
CONECT      C13    4 C9  H131 H132 H133
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    GPI             54
HETSYN     GPI GPI-1046
HETNAM     GPI (2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2-DIOXOPENT
HETNAM   2 GPI YL]-2-PYRROLIDINECARBOXYLATE
FORMUL      GPI    C20 H28 N2 O4

RESIDUE   GPJ     19
CONECT      P1     4 O1   O2   O3   C1
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O4     2 C3   HO4
CONECT      O5     1 C3
CONECT      C1     4 P1   N1   H11  H12
CONECT      C2     4 C3   N1   H21  H22
CONECT      C3     3 O4   O5   C2
CONECT      N1     4 C1   C2   HN  HN11
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN     1 N1
CONECT     HN11    1 N1
END   
HET    GPJ             19
HETNAM     GPJ GLYPHOSATE
FORMUL      GPJ    C3 H9 N1 O5 P1 1+

RESIDUE   GPL     59
CONECT      P      4 O1P  O2P  O5'  NZ
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 P    CE   HZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HXT    1 OXT
END   
HET    GPL             59
HETNAM     GPL LYSINE GUANOSINE-5'-MONOPHOSPHATE
FORMUL      GPL    C16 H26 N7 O9 P1

RESIDUE   GPM     31
CONECT      C1     4 C2   C7   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 C1   P    H71  H72
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      P      4 C7   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    GPM             31
HETNAM     GPM GLUCOPYRANOSYL-1-METHYL-PHOSPHONIC ACID
FORMUL      GPM    C7 H15 O8 P1

RESIDUE   GPN     38
CONECT      C8'    4 C7'  N9  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    4 C2' H1'1 H1'2 H1'3
CONECT      N9     3 C8'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H1'3    1 N1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GPN             38
HETNAM     GPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-GUANINE
FORMUL      GPN    C11 H16 N7 O4 1+

RESIDUE   GPP     39
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    GPP             39
HETNAM     GPP GERANYL DIPHOSPHATE
FORMUL      GPP    C10 H20 O7 P2

RESIDUE   GPR     62
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  CA4
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT      CA4    4 SG2  CB4  CA5  HA4
CONECT      CB4    3 CA4  CG4  CH4
CONECT      CG4    3 CB4  CD4  HG4
CONECT      CD4    3 CG4  CE4  HD4
CONECT      CE4    3 CD4  CZ4  HE4
CONECT      CZ4    3 CE4  CH4  HZ4
CONECT      CH4    3 CB4  CZ4  CH5
CONECT      CH5    3 CH4  CZ5  CB5
CONECT      CZ5    3 CH5  CE5  HZ5
CONECT      CE5    3 CZ5  CD5  HE5
CONECT      CD5    3 CE5  CG5  HD5
CONECT      CG5    3 CD5  CB5  HG5
CONECT      CB5    3 CH5  CG5  CA5
CONECT      CA5    4 CA4  CB5  O5   HA5
CONECT      O5     2 CA5  HO5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
CONECT      HA4    1 CA4
CONECT      HG4    1 CG4
CONECT      HD4    1 CD4
CONECT      HE4    1 CE4
CONECT      HZ4    1 CZ4
CONECT      HZ5    1 CZ5
CONECT      HE5    1 CE5
CONECT      HD5    1 CD5
CONECT      HG5    1 CG5
CONECT      HA5    1 CA5
CONECT      HO5    1 O5
END   
HET    GPR             62
HETNAM     GPR (9R,10R)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHEN
HETNAM   2 GPR ANTHRENE
FORMUL      GPR    C24 H27 N3 O7 S1

RESIDUE   GPS     62
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  CA4
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT      CA4    4 SG2  CB4  CA5  HA4
CONECT      CB4    3 CA4  CG4  CH4
CONECT      CG4    3 CB4  CD4  HG4
CONECT      CD4    3 CG4  CE4  HD4
CONECT      CE4    3 CD4  CZ4  HE4
CONECT      CZ4    3 CE4  CH4  HZ4
CONECT      CH4    3 CB4  CZ4  CH5
CONECT      CH5    3 CH4  CZ5  CB5
CONECT      CZ5    3 CH5  CE5  HZ5
CONECT      CE5    3 CZ5  CD5  HE5
CONECT      CD5    3 CE5  CG5  HD5
CONECT      CG5    3 CD5  CB5  HG5
CONECT      CB5    3 CH5  CG5  CA5
CONECT      CA5    4 CA4  CB5  O5   HA5
CONECT      O5     2 CA5  HO5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
CONECT      HA4    1 CA4
CONECT      HG4    1 CG4
CONECT      HD4    1 CD4
CONECT      HE4    1 CE4
CONECT      HZ4    1 CZ4
CONECT      HZ5    1 CZ5
CONECT      HE5    1 CE5
CONECT      HD5    1 CD5
CONECT      HG5    1 CG5
CONECT      HA5    1 CA5
CONECT      HO5    1 O5
END   
HET    GPS             62
HETNAM     GPS (9S,10S)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHEN
HETNAM   2 GPS ANTHRENE
FORMUL      GPS    C24 H27 N3 O7 S1

RESIDUE   GPX     45
CONECT      P1     4 O11  O21  O3'  O2'
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O11    2 P1   HO1
CONECT      O21    1 P1
CONECT      O3'    2 P1   C3'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 P1   C2'
CONECT      C3'    4 O3'  C4'  C2'  H3'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
xxCONECT      HO1    1 O11
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
END   
HET    GPX             45
HETNAM     GPX GUANOSINE 5'-DIPHOSPHATE 2':3'-CYCLIC MONOPHOSPHATE
FORMUL      GPX    C10 H14 N5 O13 P3

RESIDUE   GR1     69
CONECT      N1     3 C7   C26  C1
CONECT      C7     4 N1   C27  H72  H71
CONECT      O1     1 C26
CONECT      C8     3 C9   C24  C6
CONECT      C9     3 C8   C3   H9
CONECT      C17    4 C18  C16 H172 H171
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C18  C20 H192 H191
CONECT      C20    4 C19  C21 H202 H201
CONECT      C21    3 C20  N2   N3
CONECT      N2     2 C21  H2N
CONECT      N3     3 C21  H32  H31
CONECT      O2     1 C15
CONECT      O2A    2 C15  H2O
CONECT      O3     2 C13  H3
CONECT      C10    4 C12  C13  C16  H10
CONECT      C11    3 C12  C14  C25
CONECT      C12    3 C10  C11  C22
CONECT      C13    4 O3   C10  C14  H13
CONECT      C14    4 C11  C13 H142 H141
CONECT      C22    3 C12  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C8   C23  C25
CONECT      C25    3 C11  C24  H25
CONECT      C3     3 C9   C4  H3C1
CONECT      C4     3 C3   C5   H4
CONECT      C26    3 N1   O1   C5
CONECT      C5     3 C4   C26  C6
CONECT      C6     3 C8   C5   H6
CONECT      C27    4 C7  H273 H272 H271
CONECT      C1     4 N1   C2   H12  H11
CONECT      C2     4 C1  H23A H22A  H21
CONECT      C16    4 C17  C10  C15  H16
CONECT      C15    3 O2   O2A  C16
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H9     1 C9
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT      H2N    1 N2
CONECT      H32    1 N3
CONECT      H31    1 N3
CONECT      H2O    1 O2A
CONECT      H3     1 O3
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H3C1    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H273    1 C27
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT     H23A    1 C2
CONECT     H22A    1 C2
CONECT      H21    1 C2
CONECT      H16    1 C16
END   
HET    GR1             69
HETSYN     GR1 GR179849
HETNAM     GR1 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDR
HETNAM   2 GR1 OXY-INDAN-1-YL]-HEXANOIC ACID
FORMUL      GR1    C27 H35 N3 O4

RESIDUE   GR3     85
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   O36  H3
CONECT      C4     4 C3   C5   C29  C30
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  C28
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O32  H16
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C22    4 C23  C20 H221 H222
CONECT      C23    3 C22  C24  O35
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C14 H281 H282 H283
CONECT      C29    3 C4   O31  O34
CONECT      C30    4 C4  H301 H302 H303
CONECT      O31    1 C29
CONECT      O32    2 C16  HO3
CONECT      O33    1 C21
CONECT      O34    2 C29  HO4
CONECT      O35    1 C23
CONECT      O36    2 C3   C37
CONECT      C37    3 O36  C38  O39
CONECT      C38    4 C37 H381 H382 H383
CONECT      O39    1 C37
CONECT      C20    4 C17  C22  C21  H20
CONECT      C21    3 O33  C20  H21
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HO3    1 O32
xxCONECT      HO4    1 O34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    GR3             85
HETNAM     GR3 3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-HY
HETNAM   2 GR3 DROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,13,14
HETNAM   3 GR3 ,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4
HETNAM   4 GR3 -CARBOXYLIC ACID
FORMUL      GR3    C32 H46 O7

RESIDUE   GR4    108
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   O36  H3
CONECT      C4     4 C3   C5   C29  C30
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13  O2   H12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  C28
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O32  H16
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C22    4 C23  C20 H221 H222
CONECT      C23    3 C22  C24  O35
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C14  O1  H281 H282
CONECT      C29    3 C4   O31  O34
CONECT      C30    4 C4  H301 H302 H303
CONECT      O31    1 C29
CONECT      O32    2 C16  HO3
CONECT      O33    1 C21
CONECT      O34    2 C29  C32
CONECT      O35    1 C23
CONECT      O36    2 C3   C37
CONECT      C37    3 O36  C38  O39
CONECT      C38    4 C37 H381 H382 H383
CONECT      O39    1 C37
CONECT      O1     2 C28  HO1
CONECT      O2     2 C12  HO2
CONECT      O3     2 C32  C36
CONECT      C32    4 O34  O3   C33  H32
CONECT      C33    4 C32  C34  O6   H33
CONECT      C34    4 C33  C35  O5   H34
CONECT      C35    4 C34  C36  O4   H35
CONECT      C36    4 O3   C35  C31  H36
CONECT      O4     2 C35  HO4
CONECT      O5     2 C34  HO5
CONECT      O6     2 C33  HO6
CONECT      C31    4 C36  O7  H311 H312
CONECT      O7     2 C31  HO7
CONECT      C20    4 C17  C22  C21  H20
CONECT      C21    3 O33  C20  H21
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HO3    1 O32
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HO7    1 O7
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    GR4            108
HETNAM     GR4 R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,1
HETNAM   2 GR4 6-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,5,
HETNAM   3 GR4 6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENT
HETNAM   4 GR4 A[A]PHENANTHRENE-4-CARBOXYLIC ACID IDOPYRANOSYL ESTER
FORMUL      GR4    C38 H56 O14

RESIDUE   GRE     17
CONECT      C1A    3 O1A  O2A  C1
CONECT      O1A    1 C1A
CONECT      O2A    2 C1A HO2A
CONECT      C1     3 C1A  C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O6
CONECT      O2     2 C2   HO2
CONECT      O6     2 C6   HO6
CONECT     HO2A    1 O2A
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      HO6    1 O6
END   
HET    GRE             17
HETNAM     GRE 2,6-DIHYDROXYBENZOIC ACID
FORMUL      GRE    C7 H6 O4

RESIDUE   GRF     26
CONECT      C1     4 O6   C2   C5   H1
CONECT      O6     2 C1   HO6
CONECT      C2     4 C1   O8   C3   H2
CONECT      O8     2 C2   HO8
CONECT      C3     4 C2   O4   N19  H3
CONECT      O4     2 C3   C5
CONECT      C5     4 C1   O4   C10  H5
CONECT      C10    4 C5   O12 H101 H102
CONECT      O12    2 C10  P15
CONECT      N19    3 C3  H191 H192
CONECT      P15    4 O12  O16  O17  O18
CONECT      O16    2 P15  H16
CONECT      O17    1 P15
CONECT      O18    2 P15  H18
CONECT      H1     1 C1
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H191    1 N19
CONECT     H192    1 N19
xxCONECT      H16    1 O16
xxCONECT      H18    1 O18
END   
HET    GRF             26
HETNAM     GRF 5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAMINE
FORMUL      GRF    C5 H12 N1 O7 P1

RESIDUE   GRG     65
CONECT      C20    4 C18 H201 H202 H203
CONECT      C19    4 C18 H191 H192 H193
CONECT      C18    3 C20  C19  C17
CONECT      C17    3 C18  C16  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    3 C14  C15  C12
CONECT      C15    4 C16  C13 H151 H152
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C8  HC91 HC92
CONECT      C8     3 C9   C10  C7
CONECT      C10    4 C8  H101 H102 H103
CONECT      C7     3 C8   C6   HC7
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C5     4 C6   C3  HC51 HC52
CONECT      C3     3 C5   C4   C2
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      C2     3 C3   C1   HC2
CONECT      C1     4 C2   O1  HC11 HC12
CONECT      O1     2 C1   PA
CONECT      PA     4 O1   O1A  O3A  O2A
CONECT      O1A    2 PA  H1AO
CONECT      O3A    2 PA   PB
CONECT      O2A    1 PA
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  H1BO
CONECT      O2B    2 PB  H2BO
CONECT      O3B    1 PB
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HC7    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HC2    1 C2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
xxCONECT     H1AO    1 O1A
xxCONECT     H1BO    1 O1B
xxCONECT     H2BO    1 O2B
END   
HET    GRG             65
HETNAM     GRG GERANYLGERANYL DIPHOSPHATE
FORMUL      GRG    C20 H36 O7 P2

RESIDUE   GRL     79
CONECT      C11    4 C12  C16  O13  H11
CONECT      C12    4 C11  C15 H121 H122
CONECT      O1     2 C14  C1
CONECT      C14    4 O1   C2  H141 H142
CONECT      C15    4 C12  C2   C1   H15
CONECT      C16    4 C11  C1  H161 H162
CONECT      C2     4 C14  C15  H21 H22A
CONECT      C1     4 O1   C15  C16  H1
CONECT      O13    2 C11  C21
CONECT      C21    3 O13  O21  N21
CONECT      C22    4 C23  N21  C31  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O21    1 C21
CONECT      N21    3 C21  C22 HN21
CONECT      C31    4 C22  C32  O31  H31
CONECT      C32    4 C31  N31 H321 H322
CONECT      C33    4 C34  N31 H331 H332
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      O31    2 C31 HO31
CONECT      O32    1 S31
CONECT      O33    1 S31
CONECT      N31    3 C32  C33  S31
CONECT      S31    4 O32  O33  N31  C41
CONECT      C41    3 S31  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C3
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C41  C45  H46
CONECT      C3     4 C44  O2  H31A  H32
CONECT      O2     2 C3   HO2
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H1     1 C1
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HN21    1 N21
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     HO31    1 O31
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
END   
HET    GRL             79
HETNAM     GRL (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3
HETNAM   2 GRL S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFO
HETNAM   3 GRL NAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE
FORMUL      GRL    C29 H40 N2 O7 S1

RESIDUE   GRO     21
CONECT      O2     2 C1   HO2
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C1'  HC2
CONECT      C3     4 C2  HC31 HC32 HC33
CONECT      C1'    3 C2   C6'  C2'
CONECT      C6'    3 C1'  C5' HC6'
CONECT      C5'    3 C6'  C4' HC5'
CONECT      C4'    3 C5'  C3' HC4'
CONECT      C3'    3 C4'  C2' HC3'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      HO2    1 O2
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
CONECT     HC6'    1 C6'
CONECT     HC5'    1 C5'
CONECT     HC4'    1 C4'
CONECT     HC3'    1 C3'
CONECT     HC2'    1 C2'
END   
HET    GRO             21
HETNAM     GRO R-2-PHENYL-PROPRIONIC ACID
FORMUL      GRO    C9 H10 O2

RESIDUE    GS     37
CONECT      P      4 OP1  S2P  OP3  O5'
CONECT      OP1    1 P
CONECT      S2P    2 P   HSP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HSP2    1 S2P
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GS              37
HETNAM     GS  GUANOSINE-5'-THIO-MONOPHOSPHATE
FORMUL      GS     C10 H14 N5 O6 P1 S1

RESIDUE   GS1     24
CONECT      C1     4 S1   C2   O5   H1
CONECT      S1     2 C1   HS1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HS1    1 S1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    GS1             24
HETNAM     GS1 1-THIO-BETA-D-GLUCOPYRANOSE
FORMUL      GS1    C6 H12 O5 S1

RESIDUE   GS4     24
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   S4   C5   H4
CONECT      S4     2 C4   HS4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HS4    1 S4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    GS4             24
HETNAM     GS4 4-THIO-BETA-D-GLUCOPYRANOSE
FORMUL      GS4    C6 H12 O5 S1

RESIDUE   GS5     52
CONECT      CL     1 C13
CONECT      C13    3 CL   C14  C10
CONECT      C14    3 C13  C11  H14
CONECT      C11    3 C14  C6   H11
CONECT      C6     3 C11  C5   S3
CONECT      C5     3 C6   C10  C2
CONECT      C10    3 C13  C5   H10
CONECT      C2     3 C5   C1   H2
CONECT      C1     3 C2   S4   S3
CONECT      S4     4 C1   O8   O9   N7
CONECT      O8     1 S4
CONECT      O9     1 S4
CONECT      N7     3 S4   C12  H7
CONECT      C12    4 N7   C15  C16  H12
CONECT      C15    3 C12  O19  N18
CONECT      O19    1 C15
CONECT      C16    4 C12  C20 H161 H162
CONECT      C20    4 C16  N18 H201 H202
CONECT      N18    3 C15  C20  C21
CONECT      C21    4 N18  C23  C22  H21
CONECT      C23    4 C21 H231 H232 H233
CONECT      C22    3 C21  O25  N24
CONECT      O25    1 C22
CONECT      N24    3 C22  C26  C27
CONECT      C26    4 N24  C28 H261 H262
CONECT      C28    4 C26  O30 H281 H282
CONECT      O30    2 C28  C29
CONECT      C29    4 O30  C27 H291 H292
CONECT      C27    4 N24  C29 H271 H272
CONECT      S3     2 C6   C1
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      H7     1 N7
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    GS5             52
HETNAM     GS5 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OX
HETNAM   2 GS5 OETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFON
HETNAM   3 GS5 AMIDE
FORMUL      GS5    C19 H22 Cl1 N3 O5 S2

RESIDUE   GS6     52
CONECT      CL     1 C1
CONECT      C1     3 CL   C2   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C9     3 C4   C10  H9
CONECT      C10    3 C1   C9   H10
CONECT      C6     3 C5   S1   S2
CONECT      S1     4 C6   O2   O1   N1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      S2     2 C3   C6
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    GS6             52
HETNAM     GS6 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OX
HETNAM   2 GS6 OETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFON
HETNAM   3 GS6 AMIDE
FORMUL      GS6    C19 H22 Cl1 N3 O5 S2

RESIDUE   GSA     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      S      4 O4   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT     HOS3    1 O3S
END   
HET    GSA             28
HETNAM     GSA O4-SULFONYLGALACTOSE
FORMUL      GSA    C6 H12 O9 S1

RESIDUE   GSB     50
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C'
CONECT      C'     4 SG2  C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO1    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    GSB             50
HETNAM     GSB S-BENZYL-GLUTATHIONE
FORMUL      GSB    C17 H23 N3 O6 S1

RESIDUE   GSC     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    S    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      S      2 CA   C1
CONECT      C1     4 S    C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HXT    1 OXT
END   
HET    GSC             17
HETNAM     GSC 2-ETHYLTHIO GLYCINE
FORMUL      GSC    C4 H9 N1 O2 S1

RESIDUE   GSD     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      S4     2 C4   HS4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HS4    1 S4
CONECT      HO6    1 O6
END   
HET    GSD             24
HETNAM     GSD 4-THIO-D-GLUCOSE
FORMUL      GSD    C6 H12 O5 S1

RESIDUE   GSE     30
CONECT      C1     4 O11  C2   H11 H12A
CONECT      O11    2 C1   P
CONECT      O12    2 P    C11
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   HO1
CONECT      P      4 O11  O12  O14  O13
CONECT      O14    2 P    HO4
CONECT      O13    1 P
CONECT      O21    2 C2   HO2
CONECT      C11    4 O12  C12 H111 H112
CONECT      C12    4 C11  N    C13  H12
CONECT      N      3 C12  HN1  HN2
CONECT      C13    3 C12  O16  O15
CONECT      O16    2 C13  HO6
CONECT      O15    1 C13
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO1    1 O31
xxCONECT      HO4    1 O14
CONECT      HO2    1 O21
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT      HO6    1 O16
END   
HET    GSE             30
HETNAM     GSE L-ALPHA-GLYCEROPHOSPHORYLSERINE
FORMUL      GSE    C6 H14 N1 O8 P1

RESIDUE   GSF     39
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      C1     3 O11  O12  CA1
CONECT      O11    2 C1   H11
CONECT      O12    1 C1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 CB1  C1   N1   HA1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    3 CB2  O1S  O2S
CONECT      O1S    1 SG2
CONECT      O2S    2 SG2  H2S
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    2 C3   H31
CONECT      O32    1 C3
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      H11    1 O11
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H2S    1 O2S
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H31    1 O31
END   
HET    GSF             39
HETSYN     GSF GLUTATHIONE SULFINATE
HETNAM     GSF L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE
FORMUL      GSF    C10 H17 N3 O8 S1

RESIDUE   GSG     55
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O1   O2
CONECT      O1     1 C7
CONECT      C8     4 C2   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      O2     2 C7   C10
CONECT      C10    3 O2   C11  C18
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N2   C17
CONECT      N2     3 C13  C14  C15
CONECT      C14    4 N2  H141 H142 H143
CONECT      C15    4 N2   C16  N3   H15
CONECT      C16    4 C15  C17  C19  C20
CONECT      C17    3 C13  C16  C18
CONECT      C18    3 C10  C17  H18
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C16  C21 H201 H202
CONECT      C21    4 C20  N3  H211 H212
CONECT      N3     4 C15  C21  O3   C22
CONECT      O3     1 N3
CONECT      C22    4 N3  H221 H222 H223
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    GSG             55
HETSYN     GSG GANSTIGMINE; (-)-(3AS,8AS,1S)-1,2,3,3A,8A-HEXAHYDRO-1,3
HETSYN   2 GSG A,8-TRIMETHYLPYRROLO[2,3-B]INDOL-5-OL-2'-ETHYLPHENYLCAR
HETSYN   3 GSG BAMATE N-OXIDE HYDROCHLORIDE
HETNAM     GSG 1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-HEXAHYDROPYR
HETNAM   2 GSG ROLO[2,3-B]INDOL-5-YL 2-ETHYLPHENYLCARBAMATE
FORMUL      GSG    C22 H27 N3 O3

RESIDUE   GSH     37
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HB12 HB13
CONECT      CG1    4 CB1  CD1 HG12 HG13
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB22 HB23
CONECT      SG2    2 CB2  HSG
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      H12    1 O12
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HSG    1 SG2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
END   
HET    GSH             37
HETNAM     GSH GLUTATHIONE
FORMUL      GSH    C10 H17 N3 O6 S1

RESIDUE   GSJ     67
CONECT      C23    4 S2  H231 H232 H233
CONECT      S2     4 C23  O5   O6   N4
CONECT      O5     1 S2
CONECT      O6     1 S2
CONECT      N4     3 S2   C22  H4
CONECT      C22    4 N4   C11 H221 H222
CONECT      C11    4 C22  N3  H111 H112
CONECT      N3     3 C11  C19  C18
CONECT      C19    4 N3   C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      C18    3 N3   O4   C16
CONECT      O4     1 C18
CONECT      C16    4 C18  C17  N2   H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      N2     3 C16  C15  C14
CONECT      C15    3 N2   O3   C12
CONECT      O3     1 C15
CONECT      C12    4 C15  C13  N1   H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N2   C13 H141 H142
CONECT      N1     3 C12  S1   H1
CONECT      S1     4 N1   O2   O1   C6
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C6     3 S1   C7   C5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C4
CONECT      C10    3 C9   C1   H10
CONECT      C4     3 C9   C5   C3
CONECT      C5     3 C6   C4   H5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C10  C2   CL1
CONECT      CL1    1 C1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H4     1 N4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H1     1 N1
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    GSJ             67
HETNAM     GSJ 1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLORO-2-NAPHTHALENYL)SU
HETNAM   2 GSJ LFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-[(MET
HETNAM   3 GSJ HYLSULFONYL)AMINO]ETHYL]-2-OXO-, (ALPHAS,3S)-
FORMUL      GSJ    C23 H31 Cl1 N4 O6 S2

RESIDUE   GSK     55
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C9     3 C4   C10  C8
CONECT      C10    3 C1   C9   H10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   S1
CONECT      S1     4 C6   O2   O1   N1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
END   
HET    GSK             55
HETNAM     GSK 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-O
HETNAM   2 GSK XO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMID
HETNAM   3 GSK E
FORMUL      GSK    C21 H24 Cl1 N3 O5 S1

RESIDUE   GSL    121
CONECT      C17    4 C16 H171 H172 H173
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2  H31A H32A
CONECT      C2     4 C3   O    C1   H2
CONECT      O      2 C2   HO
CONECT      C1     4 C2   C    N    H1
CONECT      C      4 C1   O1   H1A  H2A
CONECT      O1     2 C    C29
CONECT      C29    4 O1   O3   C30  H29
CONECT      O3     2 C29  C28
CONECT      C28    4 O3   C34  C33  H28
CONECT      C34    3 C28  O7   O6
CONECT      O7     2 C34  HO7
CONECT      O6     1 C34
CONECT      C33    4 C28  O5   C32  H33
CONECT      O5     2 C33  HO5
CONECT      C32    4 C33  O4   C30  H32
CONECT      O4     2 C32  HO4
CONECT      C30    4 C29  C32  O31  H30
CONECT      O31    2 C30  H31
CONECT      N      3 C1   C18  HN
CONECT      C18    3 N    O2   C19
CONECT      O2     1 C18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C38 H271 H272
CONECT      C38    4 C27  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36 H351 H352 H353
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H2     1 C2
CONECT      HO     1 O
CONECT      H1     1 C1
CONECT      H1A    1 C
CONECT      H2A    1 C
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      HO7    1 O7
CONECT      H33    1 C33
CONECT      HO5    1 O5
CONECT      H32    1 C32
CONECT      HO4    1 O4
CONECT      H30    1 C30
CONECT      H31    1 O31
CONECT      HN     1 N
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    GSL            121
HETSYN     GSL (2S,3R)-N-MYRISTOYL-1-O-(ALPHA-D-GALACTURONOSYL)-2-N-OC
HETSYN   2 GSL TADECANE-3-OL
HETNAM     GSL (2S,3R)-3-HYDROXY-2-(TETRADECANOYLAMINO)OCTADECYL ALPHA
HETNAM   2 GSL -D-GALACTOPYRANOSIDURONIC ACID
FORMUL      GSL    C38 H73 N1 O9

RESIDUE   GSM     40
CONECT      O32    2 C3   H32
CONECT      C3     3 O32  O31  CA3
CONECT      O31    1 C3
CONECT      CA3    4 C3   N3  HA31 HA32
CONECT      N3     3 CA3  C2   HN3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 C2   CB2  N2   HA2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C4
CONECT      C4     4 SG2  H41  H42  H43
CONECT      N2     3 CA2  CD1  HN2
CONECT      CD1    3 N2   OE1  CG1
CONECT      OE1    1 CD1
CONECT      CG1    4 CD1  CB1 HG11 HG12
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    4 CB1  N1   C1   HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      C1     3 CA1  O11  O12
CONECT      O11    2 C1   H11
CONECT      O12    1 C1
CONECT      H32    1 O32
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HN3    1 N3
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HN2    1 N2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 O11
END   
HET    GSM             40
HETSYN     GSM S-METHYL-GLUTATHIONE
HETNAM     GSM L-GAMMA-GLUTAMYL-S-METHYLCYSTEINYLGLYCINE
FORMUL      GSM    C11 H19 N3 O6 S1

RESIDUE   GSN     36
CONECT      OXT    1 C
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CAG  HB1  HB2
CONECT      CAG    4 CB   CAH HAG1 HAG2
CONECT      CAH    3 CAG  OAI  NAJ
CONECT      OAI    1 CAH
CONECT      NAJ    3 CAH  CAK  HAJ
CONECT      CAK    4 NAJ  CAL  CAO  HAK
CONECT      CAL    4 CAK  SAM HAL1 HAL2
CONECT      SAM    2 CAL  NAN
CONECT      NAN    2 SAM  OAV
CONECT      OAV    1 NAN
CONECT      CAO    3 CAK  OAP  NAQ
CONECT      OAP    1 CAO
CONECT      NAQ    3 CAO  CAR  HAQ
CONECT      CAR    4 NAQ  CAS HAR1 HAR2
CONECT      CAS    3 CAR  OAU  OAT
CONECT      OAU    1 CAS
CONECT      OAT    1 CAS
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAQ    1 NAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
END   
HET    GSN             36
HETSYN     GSN S-NITROSOGLUTATHIONE, S-NITROSO GAMMA-GLUTAMYLCYSTEINYL
HETSYN   2 GSN GLYCINE
HETNAM     GSN 2-AMINO-5-[1-(CARBOXYLATOMETHYLCARBAMOYL)-2-NITROSOSULF
HETNAM   2 GSN ANYL-ETHYL]AMINO-5-OXO-PENTANOATE
FORMUL      GSN    C10 H14 N4 O7 S1 2-

RESIDUE   GSO     54
CONECT      C      3 OT1  OT2  CA
CONECT      OT1    2 C    HT1
CONECT      OT2    1 C
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CB2    4 SG2  CA2 HB21 HB22
CONECT      SG2    2 CB2  CD2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     3 CG   OE   N2
CONECT      OE     1 CD
CONECT      N2     3 CD   CA2  H2
CONECT      CA2    4 CB2  N2   C2   HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  H3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT      OF2    2 C22  HF2
CONECT      CD2    4 SG2  C22 HD21 HD22
CONECT      CG2    3 CL1  CL2  HG2
CONECT      CL1    3 CG2  CM1  HL1
CONECT      CL2    3 CG2  CM2  HL2
CONECT      CM1    3 CL1  CZ   C22
CONECT      CM2    3 CL2  CZ   HM2
CONECT      CZ     3 CM1  CM2  HZ
CONECT      C22    4 OF2  CD2  CM1  H22
CONECT      HT1    1 OT1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT      H3     1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
CONECT      HF2    1 OF2
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HG2    1 CG2
CONECT      HL1    1 CL1
CONECT      HL2    1 CL2
CONECT      HM2    1 CM2
CONECT      HZ     1 CZ
CONECT      H22    1 C22
END   
HET    GSO             54
HETNAM     GSO L-GAMMA-GLUTAMYL-S-[(2S)-2-HYDROXY-2-PHENYLETHYL]-L-CYS
HETNAM   2 GSO TEINYLGLYCINE
FORMUL      GSO    C18 H25 N3 O7 S1

RESIDUE   GSP     48
CONECT      PG     4 O3B  S1G  O2G  O3G
CONECT      O3B    2 PG   PB
CONECT      S1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GSP             48
HETNAM     GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE
FORMUL      GSP    C10 H16 N5 O13 P3 S1

RESIDUE   GSQ     53
CONECT      CL     1 C13
CONECT      C13    3 CL   C14  C10
CONECT      C14    3 C13  C11  H14
CONECT      C11    3 C14  C6   H11
CONECT      C6     3 C11  N1   C5
CONECT      N1     3 C6   C1   H1
CONECT      C5     3 C6   C10  C2
CONECT      C10    3 C13  C5   H10
CONECT      C2     3 C5   C1   H2
CONECT      C1     3 N1   C2   S4
CONECT      S4     4 C1   O8   O9   N7
CONECT      O8     1 S4
CONECT      O9     1 S4
CONECT      N7     3 S4   C12  H7
CONECT      C12    4 N7   C15  C16  H12
CONECT      C15    3 C12  O19  N18
CONECT      O19    1 C15
CONECT      C16    4 C12  C20 H161 H162
CONECT      C20    4 C16  N18 H201 H202
CONECT      N18    3 C15  C20  C21
CONECT      C21    4 N18  C23  C22  H21
CONECT      C23    4 C21 H231 H232 H233
CONECT      C22    3 C21  O25  N24
CONECT      O25    1 C22
CONECT      N24    3 C22  C26  C27
CONECT      C26    4 N24  C28 H261 H262
CONECT      C28    4 C26  O30 H281 H282
CONECT      O30    2 C28  C29
CONECT      C29    4 O30  C27 H291 H292
CONECT      C27    4 N24  C29 H271 H272
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H7     1 N7
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    GSQ             53
HETNAM     GSQ 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-5-
HETNAM   2 GSQ CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-SULF
HETNAM   3 GSQ ONAMIDE
FORMUL      GSQ    C19 H23 Cl1 N4 O5 S1

RESIDUE   GSR     54
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CA   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA     4 N2   CB   CJ   HA
CONECT      CB     4 CA   OB   HB1  HB2
CONECT      OB     2 CB   HB
CONECT      CJ     3 CA   CO   CO'
CONECT      CO     3 CJ   CM   HO
CONECT      CO'    3 CJ   CM'  HO'
CONECT      CM     3 CO   CP   HM
CONECT      CM'    3 CO'  CP   HM'
CONECT      CP     3 CM   CM'  HP
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB     1 OB
CONECT      HO     1 CO
CONECT      HO'    1 CO'
CONECT      HM     1 CM
CONECT      HM'    1 CM'
CONECT      HP     1 CP
END   
HET    GSR             54
HETNAM     GSR 2'-DEOXY-N2-(R)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
FORMUL      GSR    C18 H22 N5 O8 P1

RESIDUE   GSS     54
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CA   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA     4 N2   CB   CJ   HA
CONECT      CB     4 CA   OB   HB1  HB2
CONECT      OB     2 CB   HB
CONECT      CJ     3 CA   CO   CO'
CONECT      CO     3 CJ   CM   HO
CONECT      CO'    3 CJ   CM'  HO'
CONECT      CM     3 CO   CP   HM
CONECT      CM'    3 CO'  CP   HM'
CONECT      CP     3 CM   CM'  HP
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB     1 OB
CONECT      HO     1 CO
CONECT      HO'    1 CO'
CONECT      HM     1 CM
CONECT      HM'    1 CM'
CONECT      HP     1 CP
END   
HET    GSS             54
HETNAM     GSS 2'-DEOXY-N2-(S)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
FORMUL      GSS    C18 H22 N5 O8 P1

RESIDUE   GST     39
CONECT      PA     4 O1A  O2A  O3A  O1B
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   H3A
CONECT      O1B    2 PA   PB
CONECT      PB     4 O1B  O2B  O3B  S1
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      S1     2 PB   C1
CONECT      C1     4 S1   C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C10  C4
CONECT      C10    4 C3  H101 H102 H103
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C9   C8
CONECT      C9     4 C7   H91  H92  H93
CONECT      C8     4 C7   H81  H82  H83
xxCONECT      H1A    1 O1A
xxCONECT      H3A    1 O3A
xxCONECT      H3B    1 O3B
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    GST             39
HETSYN     GST S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGEN THIODI
HETSYN   2 GST PHOSPHATE
HETNAM     GST GERANYL S-THIOLODIPHOSPHATE
FORMUL      GST    C10 H20 O6 P2 S1

RESIDUE   GSU     53
CONECT      C2     3 N3   N1   HC2
CONECT      S      4 N10  O1S  O2S  O5'
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      C      3 CA   O    N10
CONECT      O      1 C
CONECT      N10    3 S    C    H10
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      HC2    1 C2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 OE1
CONECT      H10    1 N10
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    GSU             53
HETNAM     GSU O5'-(L-GLUTAMYL-SULFAMOYL)-ADENOSINE
FORMUL      GSU    C15 H21 N7 O9 S1

RESIDUE   GSW     37
CONECT      O12    1 C1
CONECT      C1     3 O12  O11  CA1
CONECT      O11    2 C1   H11
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 H1N1 H1N2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  H2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  HS1
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  H3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    2 C3   H31
CONECT      O32    1 C3
CONECT      H11    1 O11
CONECT      HA1    1 CA1
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H3     1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H31    1 O31
CONECT      HS1    1 SG2
END   
HET    GSW             37
HETSYN     GSW GLUTATHIONE
HETNAM     GSW D-GAMMA-GLUTAMYL-L-CYSTEINYLGLYCINE
FORMUL      GSW    C10 H17 N3 O6 S1

RESIDUE   GSX     53
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   S6
CONECT      C9     3 C4   C8   S3
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   S1   S3
CONECT      S1     4 C6   O2   O1   N1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      S3     2 C9   C6
CONECT      S6     2 C1   C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    GSX             53
HETNAM     GSX 5'-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-O
HETNAM   2 GSX XOETHYL]-2-OXOPYRROLIDIN-3-YL}-2,2'-BITHIOPHENE-5-SULFO
HETNAM   3 GSX NAMIDE
FORMUL      GSX    C19 H22 Cl1 N3 O5 S3

RESIDUE   GSZ     55
CONECT      CAZ    4 CAN HAZ1 HAZ2 HAZ3
CONECT      CAN    4 CAZ  CBA  CAL  HAN
CONECT      CBA    4 CAN HBA1 HBA2 HBA3
CONECT      CAL    3 CAN  OAM  NAK
CONECT      OAM    1 CAL
CONECT      NAK    3 CAL  CAC  HAK
CONECT      CAC    4 NAK  CAB  CAD  HAC
CONECT      CAB    4 CAC  OAG  CAA  HAB
CONECT      OAG    2 CAB  HAG
CONECT      CAA    4 CAB  OAH  CAF  HAA
CONECT      OAH    2 CAA  HAH
CONECT      CAF    4 CAA  CAI  NAE  HAF
CONECT      CAI    4 CAF  OAJ HAI1 HAI2
CONECT      OAJ    2 CAI  HAJ
CONECT      NAE    3 CAF  CAQ  CAD
CONECT      CAQ    3 NAE  CAP  HAQ
CONECT      CAD    3 CAC  NAE  NAO
CONECT      NAO    3 CAD  CAP  HAO
CONECT      CAP    3 CAQ  NAO  CAR
CONECT      CAR    4 CAP  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    3 CAS  CAU  CAY
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAT  CAX  HAY
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
CONECT      HAN    1 CAN
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT      HAK    1 NAK
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAG    1 OAG
CONECT      HAA    1 CAA
CONECT      HAH    1 OAH
CONECT      HAF    1 CAF
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAJ    1 OAJ
CONECT      HAQ    1 CAQ
CONECT      HAO    1 NAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAU    1 CAU
CONECT      HAY    1 CAY
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    GSZ             55
HETNAM     GSZ N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-P
HETNAM   2 GSZ HENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDIN
HETNAM   3 GSZ -8-YL]-2-METHYLPROPANAMIDE
FORMUL      GSZ    C20 H28 N3 O4 1+

RESIDUE   GT9     41
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     4 SG   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    GT9             41
HETNAM     GT9 S-NONYL-CYSTEINE
FORMUL      GT9    C12 H25 N1 O2 S1

RESIDUE   GTA     81
CONECT      N2     3 C2  HN21 HN22
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C5   C7   C8
CONECT      C7     4 N7   H71  H72  H73
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   C4   C1A
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N2   N3   N1
CONECT      N1     3 C6   C2   HN1
CONECT      O3A    2 C3A HO3A
CONECT      C1A    4 N9   C2A  O4A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 O3A  C2A  C4A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  O15 H5A1 H5A2
CONECT      O4A    2 C1A  C4A
CONECT      O2A    2 C2A HO2A
CONECT      P1     4 O11  O12  O13  O15
CONECT      O11    1 P1
CONECT      O12    2 P1  H122
CONECT      O13    2 P1   P2
CONECT      O15    2 C5A  P1
CONECT      P2     4 O13  O22  O21  O23
CONECT      O22    2 P2  H222
CONECT      O21    1 P2
CONECT      O23    2 P2   P3
CONECT      P3     4 O23  O32  O31  O33
CONECT      O32    2 P3  H322
CONECT      O31    1 P3
CONECT      O33    2 P3   C5B
CONECT      C5B    4 O33  C4B H5B1 H5B2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C1B    4 O4B  C2B  N9C  H1B
CONECT      N9C    3 C1B  C8C  C4C
CONECT      C8C    3 N9C  N7C  H8C
CONECT      N7C    2 C8C  C5C
CONECT      C5C    3 N7C  C6C  C4C
CONECT      C6C    3 C5C  N6C  N1C
CONECT      N6C    3 C6C HN61 HN62
CONECT      N1C    2 C6C  C2C
CONECT      C2C    3 N1C  N3C  H2C
CONECT      N3C    2 C2C  C4C
CONECT      C4C    3 N9C  C5C  N3C
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HO3A    1 O3A
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     HO2A    1 O2A
xxCONECT     H122    1 O12
xxCONECT     H222    1 O22
xxCONECT     H322    1 O32
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H1B    1 C1B
CONECT      H8C    1 C8C
CONECT     HN61    1 N6C
CONECT     HN62    1 N6C
CONECT      H2C    1 C2C
END   
HET    GTA             81
HETSYN     GTA 7-METHYL-GPPPA
HETNAM     GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE
FORMUL      GTA    C21 H30 N10 O17 P3 1+

RESIDUE   GTB     52
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C'
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT      C'     4 SG2  C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  N41  C5'
CONECT      N41    3 C4'  O41  O42
CONECT      O41    1 N41
CONECT      O42    1 N41
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO1    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    GTB             52
HETNAM     GTB S-(P-NITROBENZYL)GLUTATHIONE
FORMUL      GTB    C17 H22 N4 O8 S1

RESIDUE   GTD     55
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C1'
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT      C1'    4 SG2  C2'  C6'  H1'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  O21  O22
CONECT      O21    1 N2'
CONECT      O22    1 N2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    4 C3'  N4'  C5'  H4'
CONECT      N4'    3 C4'  O41  O42
CONECT      O41    1 N4'
CONECT      O42    1 N4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  N6'
CONECT      N6'    3 C6'  O61  O62
CONECT      O61    1 N6'
CONECT      O62    1 N6'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO1    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
END   
HET    GTD             55
HETSYN     GTD (S)-2-AMINO-5-((R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(2,4,
HETSYN   2 GTD 6-TRINITROCYCLOHEXA-2,5-DIENYLTHIO)PROPAN-2-YLAMINO)-5-
HETSYN   3 GTD OXOPENTANOIC ACID
HETNAM     GTD 1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE
FORMUL      GTD    C16 H20 N6 O12 S1

RESIDUE   GTE      2
CONECT      O4     1 HO4
CONECT      HO4    1 O4
END   
HET    GTE              2
HETNAM     GTE GLUCOSE 4-O4 GROUP
FORMUL      GTE    H1 O1

RESIDUE   GTG     82
CONECT      PA     4 O1A  O2A  O3A  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      N9A    3 C8A  C4A  C1D
CONECT      C8A    3 N9A  N7A  H8
CONECT      N7A    3 C8A  C7X  C5A
CONECT      C7X    4 N7A HC71 HC72 HC73
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  O6A  N1A
CONECT      O6A    1 C6A
CONECT      N1A    3 C6A  C2A  HN1
CONECT      C2A    3 N1A  N2A  N3A
CONECT      N2A    3 C2A HN21 HN22
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  O4D  C3D  H4'
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3'
CONECT      O3D    2 C3D HO3'
CONECT      C2D    4 C3D  O2D  C1D  H2'
CONECT      O2D    2 C2D HO2'
CONECT      C1D    4 N9A  O4D  C2D  H1'
CONECT      PG     4 O3B  O1G  O2G  O5E
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O5E    2 PG   C5E
CONECT      C5E    4 O5E  C4E H5B1 H5B2
CONECT      C4E    4 C5E  O4E  C3E  H4B
CONECT      O4E    2 C4E  C1E
CONECT      C3E    4 C4E  O3E  C2E  H3B
CONECT      O3E    2 C3E H3BO
CONECT      C2E    4 C3E  O2E  C1E  H2B
CONECT      O2E    2 C2E H2BO
CONECT      C1E    4 O4E  C2E  N9B  H1B
CONECT      N9B    3 C1E  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  O6B  N1B
CONECT      O6B    1 C6B
CONECT      N1B    3 C6B  C2B H1BN
CONECT      C2B    3 N1B  N2B  N3B
CONECT      N2B    3 C2B H2B1 H2B2
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H8     1 C8A
CONECT     HC71    1 C7X
CONECT     HC72    1 C7X
CONECT     HC73    1 C7X
CONECT      HN1    1 N1A
CONECT     HN21    1 N2A
CONECT     HN22    1 N2A
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4'    1 C4D
CONECT      H3'    1 C3D
CONECT     HO3'    1 O3D
CONECT      H2'    1 C2D
CONECT     HO2'    1 O2D
CONECT      H1'    1 C1D
xxCONECT     HOG2    1 O2G
CONECT     H5B1    1 C5E
CONECT     H5B2    1 C5E
CONECT      H4B    1 C4E
CONECT      H3B    1 C3E
CONECT     H3BO    1 O3E
CONECT      H2B    1 C2E
CONECT     H2BO    1 O2E
CONECT      H1B    1 C1E
CONECT      H8B    1 C8B
CONECT     H1BN    1 N1B
CONECT     H2B1    1 N2B
CONECT     H2B2    1 N2B
END   
HET    GTG             82
HETSYN     GTG MRNA CAP ANALOG N7-METHYL GPPPG
HETNAM     GTG 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE
FORMUL      GTG    C21 H30 N10 O18 P3 1+

RESIDUE   GTH     65
CONECT      N      3 C9   C13  HN
CONECT      N1     3 CA  HN11 HN12
CONECT      CA     4 N1   C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   O8   HB
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      C1     4 O1   C5   C6   H1
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   O2   C3   H2
CONECT      O2     2 C2   C10
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C1   C4   O5   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C1   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 O7   C11  C12  H7
CONECT      O7     2 C7   C8
CONECT      C8     4 O7   O8   C9   H8
CONECT      O8     2 CB   C8
CONECT      C9     4 N    C8   C10  H9
CONECT      C10    4 O2   C9   C11  H10
CONECT      C11    4 C7   C10  O9   H11
CONECT      O9     2 C11  HO9
CONECT      C12    4 C7   O10 H121 H122
CONECT      O10    2 C12  HOA
CONECT      C13    3 N    O11  C14
CONECT      O11    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      HN     1 N
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HO9    1 O9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HOA    1 O10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    GTH             65
HETSYN     GTH GLYCOSYLATED THREONINE
HETNAM     GTH 3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOXY-2-ACETAMIDO-GLUCO
HETNAM   2 GTH PYRANOSIDE]
FORMUL      GTH    C18 H32 N2 O13

RESIDUE   GTL     25
CONECT      C1     3 N1   C2   N5
CONECT      N1     2 C1   O7
CONECT      C2     4 C1   O2   C3   H2
CONECT      N5     3 C1   C5   H5
CONECT      O7     2 N1   H7
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HC
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HD
CONECT      C5     4 N5   C4   C6   HB
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      H2     1 C2
CONECT      H5     1 N5
CONECT      H7     1 O7
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HC     1 O3
CONECT      H4     1 C4
CONECT      HD     1 O4
CONECT      HB     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
END   
HET    GTL             25
HETSYN     GTL D-GALACTOHYDROXIMO-1,5-LACTAM
HETNAM     GTL (2E,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-P
HETNAM   2 GTL IPERIDINONE
FORMUL      GTL    C6 H12 N2 O5

RESIDUE   GTM     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HB
CONECT      O3     2 C3   HA
CONECT      S4     2 C4   HS4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      HB     1 O2
CONECT      HA     1 O3
CONECT      HS4    1 S4
CONECT      H6     1 O6
END   
HET    GTM             27
HETNAM     GTM O1-METHYL-4-DEOXY-4-THIO-BETA-D-GLUCOSE
FORMUL      GTM    C7 H14 O5 S1

RESIDUE   GTN     49
CONECT      PG     4 N3B  O1G  O2G  O3G
CONECT      N3B    3 PG   PB   H3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 N3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2' H3'1
CONECT      O3'    2 C3' H3'2
CONECT      C2'    4 C3'  O2'  C1' H2'1
CONECT      O2'    2 C2' H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H3B    1 N3B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    GTN             49
HETNAM     GTN PHOSPHOAMINOPHOSPHONIC ACID GUANYLATE ESTER
FORMUL      GTN    C10 H17 N6 O13 P3

RESIDUE   GTO     50
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      C3B    4 PG   PB  H3B1 H3B2
CONECT      PB     4 C3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GTO             50
HETNAM     GTO PHOSPHOMETHYLPHOSPHONIC ACID-GUANYLATE ESTER
FORMUL      GTO    C11 H18 N5 O13 P3

RESIDUE   GTP     48
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GTP             48
HETNAM     GTP GUANOSINE-5'-TRIPHOSPHATE
FORMUL      GTP    C10 H16 N5 O14 P3

RESIDUE   GTR     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O61  O62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O61    1 C6
CONECT      O62    2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O62
END   
HET    GTR             23
HETNAM     GTR GALACTURONIC ACID
FORMUL      GTR    C6 H10 O7

RESIDUE   GTS     40
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    4 CB2  O1S  O2S  O3S
CONECT      O1S    1 SG2
CONECT      O2S    1 SG2
CONECT      O3S    2 SG2 HOS3
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    2 C3   HO3
CONECT      O32    1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HOS3    1 O3S
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O31
END   
HET    GTS             40
HETNAM     GTS GLUTATHIONE SULFONIC ACID
FORMUL      GTS    C10 H17 N3 O9 S1

RESIDUE   GTT     38
CONECT      N1     4 CA1 HN11 HN12 HN13
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  HSG
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HSG    1 SG2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
END   
HET    GTT             38
HETNAM     GTT GLUTATHIONE
FORMUL      GTT    C10 H18 N3 O6 S1 1+

RESIDUE   GTX     56
CONECT      N1     4 CA1 HN11 HN12 HN13
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C1S
CONECT      C1S    4 SG2  C2S HS11 HS12
CONECT      C2S    4 C1S  C3S HS21 HS22
CONECT      C3S    4 C2S  C4S HS31 HS32
CONECT      C4S    4 C3S  C5S HS41 HS42
CONECT      C5S    4 C4S  C6S HS51 HS52
CONECT      C6S    4 C5S HS61 HS62 HS63
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HS11    1 C1S
CONECT     HS12    1 C1S
CONECT     HS21    1 C2S
CONECT     HS22    1 C2S
CONECT     HS31    1 C3S
CONECT     HS32    1 C3S
CONECT     HS41    1 C4S
CONECT     HS42    1 C4S
CONECT     HS51    1 C5S
CONECT     HS52    1 C5S
CONECT     HS61    1 C6S
CONECT     HS62    1 C6S
CONECT     HS63    1 C6S
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
END   
HET    GTX             56
HETNAM     GTX S-HEXYLGLUTATHIONE
FORMUL      GTX    C16 H30 N3 O6 S1 1+

RESIDUE   GTY     61
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C1S
CONECT      C1S    4 SG2  C2S H1S1 H1S2
CONECT      C2S    4 C1S  C3S H2S1 H2S2
CONECT      C3S    4 C2S  C4S H3S1 H3S2
CONECT      C4S    4 C3S  C5S H4S1 H4S2
CONECT      C5S    4 C4S  C6S H5S1 H5S2
CONECT      C6S    4 C5S  C7S H6S1 H6S2
CONECT      C7S    4 C6S  C8S H7S1 H7S2
CONECT      C8S    4 C7S H8S1 H8S2 H8S3
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    2 C3   H31
CONECT      O32    1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      H12    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     H1S1    1 C1S
CONECT     H1S2    1 C1S
CONECT     H2S1    1 C2S
CONECT     H2S2    1 C2S
CONECT     H3S1    1 C3S
CONECT     H3S2    1 C3S
CONECT     H4S1    1 C4S
CONECT     H4S2    1 C4S
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT     H6S1    1 C6S
CONECT     H6S2    1 C6S
CONECT     H7S1    1 C7S
CONECT     H7S2    1 C7S
CONECT     H8S1    1 C8S
CONECT     H8S2    1 C8S
CONECT     H8S3    1 C8S
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H31    1 O31
END   
HET    GTY             61
HETSYN     GTY S-OCTYLGLUTATHIONE
HETNAM     GTY L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYLGLYCINE
FORMUL      GTY    C18 H33 N3 O6 S1

RESIDUE   GTZ     24
CONECT      C1     3 C2   N1   N5
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      N1     2 C1   NB
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      N5     3 C1   C5   NA
CONECT      O6     2 C6   HO6
CONECT      NA     2 N5   NB
CONECT      NB     2 N1   NA
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GTZ             24
HETNAM     GTZ (5R, 6S, 7S, 8S)-5-HYDROXYMETHYL-6,7,8-TRIHYDROXY-TETRA
HETNAM   2 GTZ ZOLO[1,5-A]PIPERIDINE
FORMUL      GTZ    C6 H10 N4 O4

RESIDUE   GU0     33
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   S2
CONECT      S2     4 O2   O23  O24  O22
CONECT      O23    1 S2
CONECT      O24    1 S2
CONECT      O22    1 S2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   S3
CONECT      S3     4 O3   O26  O27  O25
CONECT      O26    1 S3
CONECT      O27    1 S3
CONECT      O25    1 S3
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   S6
CONECT      S6     4 O6   O29  O30  O28
CONECT      O29    1 S6
CONECT      O30    1 S6
CONECT      O28    1 S6
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GU0             33
HETNAM     GU0 2,3,6-TRI-O-SULFONATO-ALPHA-L-GALACTOPYRANOSE
FORMUL      GU0    C6 H9 O15 S3 3-

RESIDUE   GU1     29
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C7
CONECT      C7     4 O2   H71  H72  H73
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C8
CONECT      C8     4 O3   H81  H82  H83
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     3 C5   O38  O37
CONECT      O38    2 C6   H38
CONECT      O37    1 C6
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H5     1 C5
CONECT      H38    1 O38
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GU1             29
HETNAM     GU1 2,3-DI-O-METHYL-BETA-D-GLUCOPYRANURONIC ACID
FORMUL      GU1    C8 H14 O7

RESIDUE   GU2     29
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C7
CONECT      C7     4 O2   H71  H72  H73
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C8
CONECT      C8     4 O3   H81  H82  H83
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     3 C5   O49  O48
CONECT      O49    1 C6
CONECT      O48    2 C6   H48
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H5     1 C5
CONECT      H48    1 O48
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GU2             29
HETNAM     GU2 2,3-DI-O-METHYL-ALPHA-L-IDOPYRANURONIC ACID
FORMUL      GU2    C8 H14 O7

RESIDUE   GU3     36
CONECT      O50    1 S6
CONECT      S6     4 O50  O51  O52  O6
CONECT      O51    1 S6
CONECT      O52    1 S6
CONECT      O6     2 S6   C6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   C8
CONECT      C8     4 O1   H81  H82  H83
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   S2
CONECT      S2     4 O2   O54  O55  O53
CONECT      O54    1 S2
CONECT      O55    1 S2
CONECT      O53    1 S2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C7
CONECT      C7     4 O3   H71  H72  H73
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GU3             36
HETNAM     GU3 METHYL 3-O-METHYL-2,6-DI-O-SULFONATO-ALPHA-D-GLUCOPYRAN
HETNAM   2 GU3 OSIDE
FORMUL      GU3    C8 H14 O12 S2 2-

RESIDUE   GU4     36
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   S6
CONECT      S6     4 O6   O22  O23  O21
CONECT      O22    1 S6
CONECT      O23    1 S6
CONECT      O21    1 S6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   S4
CONECT      S4     4 O4   O25  O26  O24
CONECT      O25    1 S4
CONECT      O26    1 S4
CONECT      O24    1 S4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   S3
CONECT      S3     4 O3   O28  O29  O27
CONECT      O28    1 S3
CONECT      O29    1 S3
CONECT      O27    1 S3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   S2
CONECT      S2     4 O2   O11  O12  O10
CONECT      O11    1 S2
CONECT      O12    1 S2
CONECT      O10    1 S2
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    GU4             36
HETNAM     GU4 2,3,4,6-TETRA-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE
FORMUL      GU4    C6 H8 O18 S4 4-

RESIDUE   GU5     33
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C7
CONECT      C7     4 O2   H71  H72  H73
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C8
CONECT      C8     4 O3   H81  H82  H83
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   S6
CONECT      S6     4 O6   O32  O33  O31
CONECT      O32    1 S6
CONECT      O33    1 S6
CONECT      O31    1 S6
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GU5             33
HETNAM     GU5 2,3-DI-O-METHYL-6-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE
FORMUL      GU5    C8 H15 O9 S1 1-

RESIDUE   GU6     33
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   S2
CONECT      S2     4 O2   O14  O15  O13
CONECT      O14    1 S2
CONECT      O15    1 S2
CONECT      O13    1 S2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   S3
CONECT      S3     4 O3   O17  O18  O16
CONECT      O17    1 S3
CONECT      O18    1 S3
CONECT      O16    1 S3
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   S6
CONECT      S6     4 O6   O20  O21  O19
CONECT      O20    1 S6
CONECT      O21    1 S6
CONECT      O19    1 S6
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GU6             33
HETNAM     GU6 2,3,6-TRI-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE
FORMUL      GU6    C6 H9 O15 S3 3-

RESIDUE   GU7     35
CONECT      N9     2 C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     3 C8   C5   C10
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  H12
CONECT      C13    4 N12  C14  C16  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      C16    4 C13  O17 H161 H162
CONECT      O17    2 C16  H17
CONECT      HC8    1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 O17
END   
HET    GU7             35
HETNAM     GU7 2-AMINO-7-[2-(2-HYDROXY-1-HYDROXYMETHYL-ETHYLAMINO)-ETH
HETNAM   2 GU7 YL]-1,7-DIHYDRO-PURIN-6-ONE
FORMUL      GU7    C10 H16 N6 O3

RESIDUE   GU8     33
CONECT      C9     4 O6   H91  H92  H93
CONECT      O6     2 C9   C6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C7
CONECT      C7     4 O2   H71  H72  H73
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C8
CONECT      C8     4 O3   H81  H82  H83
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GU8             33
HETNAM     GU8 2,3,6-TRI-O-METHYL-BETA-D-GLUCOPYRANOSE
FORMUL      GU8    C9 H18 O6

RESIDUE   GU9     33
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   C9
CONECT      C9     4 O6   H91  H92  H93
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   C8
CONECT      C8     4 O3   H81  H82  H83
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   C7
CONECT      C7     4 O2   H71  H72  H73
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      O4     2 C4   HO4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      HO4    1 O4
END   
HET    GU9             33
HETNAM     GU9 2,3,6-TRI-O-METHYL-ALPHA-D-GLUCOPYRANOSE
FORMUL      GU9    C9 H18 O6

RESIDUE   GUA     17
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    GUA             17
HETNAM     GUA GLUTARIC ACID
FORMUL      GUA    C5 H8 O4

RESIDUE   GUD     60
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2A
CONECT      O3'    2 C3' HO3A
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3'    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2A    1 O2'
CONECT     HO3A    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    GUD             60
HETNAM     GUD GLUCOSE-URIDINE-C1,5'-DIPHOSPHATE
FORMUL      GUD    C15 H24 N2 O17 P2

RESIDUE   GUL     23
CONECT      C5     4 F1   C4   C6   O
CONECT      C2     4 O2   C3   C1   H2
CONECT      F1     1 C5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O      2 C5   C1
CONECT      C1     4 C2   O    F2   H1
CONECT      F2     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
END   
HET    GUL             23
HETNAM     GUL 5-FLUORO-BETA-L-GULOSYL FLUORIDE
FORMUL      GUL    C6 H10 F2 O5

RESIDUE   GUM     75
CONECT      O1     2 C6   C9
CONECT      C2     3 C3   C1   H2
CONECT      O2     1 C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 O1   C5   C1
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   C1   C10
CONECT      C1     3 C2   C6   C8
CONECT      C9     3 O1   O2   C7
CONECT      C10    4 C8  H101 H102 H103
CONECT      O3     2 C4   C11
CONECT      C11    4 O3   C12  O4   H11
CONECT      C12    4 C11  C13  N1   H12
CONECT      C13    4 C12  C14  O8   H13
CONECT      C14    4 C13  C15  O7   H14
CONECT      C15    4 C14  O4   C16  H15
CONECT      O4     2 C11  C15
CONECT      N1     3 C12  C17  HN1
CONECT      C16    4 C15  O5  H161 H162
CONECT      O5     2 C16  HO5
CONECT      C17    3 N1   O6   C18
CONECT      O6     1 C17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O7     2 C14  C19
CONECT      O8     2 C13  HO8
CONECT      C19    4 O7   C20  O9   H19
CONECT      C20    4 C19  C21  N2   H20
CONECT      C21    4 C20  C22  O13  H21
CONECT      C22    4 C21  C23  O10  H22
CONECT      C23    4 C22  O9   C24  H23
CONECT      O9     2 C19  C23
CONECT      N2     3 C20  C25  HN2
CONECT      O10    2 C22  HOA
CONECT      C24    4 C23  O11 H241 H242
CONECT      O11    2 C24  HOB
CONECT      C25    3 N2   O12  C26
CONECT      O12    1 C25
CONECT      C26    4 C25 H261 H262 H263
CONECT      O13    2 C21  HOD
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN1    1 N1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO5    1 O5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO8    1 O8
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HN2    1 N2
CONECT      HOA    1 O10
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HOB    1 O11
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HOD    1 O13
END   
HET    GUM             75
HETSYN     GUM 4-METHYLUMBELLIFERYL CHITOBIOSE
HETNAM     GUM 4-METHYL-UMBELLIFERYL-N-ACETYL-CHITOBIOSE
FORMUL      GUM    C26 H34 N2 O13

RESIDUE   GUN     16
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GUN             16
HETNAM     GUN GUANINE
FORMUL      GUN    C5 H5 N5 O1

RESIDUE   GUP     24
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    GUP             24
HETNAM     GUP BETA-L-GULOPYRANOSIDE
FORMUL      GUP    C6 H12 O6

RESIDUE   GUR     16
CONECT      C1     3 O1   N1   N2
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C3   N1'  H2
CONECT      C3     4 C2   N2   N2'  H3
CONECT      N2     3 C1   C3   HN2
CONECT      N1'    3 C2   C1' HN1'
CONECT      C1'    3 N1'  O1'  N2'
CONECT      O1'    1 C1'
CONECT      N2'    3 C3   C1' HN2'
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT     HN1'    1 N1'
CONECT     HN2'    1 N2'
END   
HET    GUR             16
HETNAM     GUR GLYCOLURIL
FORMUL      GUR    C4 H6 N4 O2

RESIDUE   GVC     24
CONECT      O5     1 C1
CONECT      C1     3 O5   C35  OXT
CONECT      C35    3 C1   N10  N9
CONECT      N10    2 C35  N8
CONECT      N9     2 C35  C34
CONECT      C34    3 N9   C36  N8
CONECT      C36    4 C34 H361 H362 H363
CONECT      N8     3 N10  C34  C30
CONECT      C30    3 N8   C31  C29
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  CL5
CONECT      C33    3 C32  C28  H33
CONECT      CL5    1 C32
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C33  C29  CL1
CONECT      CL1    1 C28
CONECT      OXT    2 C1   HOT
CONECT      HOT    1 OXT
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H31    1 C31
CONECT      H29    1 C29
CONECT      H33    1 C33
END   
HET    GVC             24
HETNAM     GVC 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CAR
HETNAM   2 GVC BOXYLIC ACID
FORMUL      GVC    C10 H7 Cl2 N3 O2

RESIDUE   GVD     48
CONECT      CAL    4 CAM  CBB HAL1 HAL2
CONECT      CAM    4 CAL  CBB HAM1 HAM2
CONECT      CBB    4 CAL  CAM  CAX  HBB
CONECT      CAX    3 CBB  CAK  NAS
CONECT      CAK    3 CAX  CAV  HAK
CONECT      NAS    3 CAX  NAN  HAS
CONECT      NAN    2 NAS  CAV
CONECT      CAV    3 CAK  NAN  NAR
CONECT      NAR    3 CAV  C6   HAR
CONECT      C6     3 NAR  N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   CAJ  C4
CONECT      CAJ    3 C5   CAD  HAJ
CONECT      CAD    3 CAJ  CAC  HAD
CONECT      CAC    3 CAD  CAI  HAC
CONECT      CAI    3 CAC  C4   HAI
CONECT      C4     3 C5   CAI  N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NAQ
CONECT      NAQ    2 C2   CAU
CONECT      CAU    3 NAQ  CAG  CAH
CONECT      CAG    3 CAU  CAE  HAG
CONECT      CAE    3 CAG  CAT  HAE
CONECT      CAB    2 NAA  CA0
CONECT      NAA    1 CAB
CONECT      CAF    3 CAH  CAT  HAF
CONECT      CAH    3 CAU  CAF  HAH
CONECT      CA0    4 CAB  CAT HA01 HA02
CONECT      CAT    4 CAE  CAF  CA0  HAT
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HBB    1 CBB
CONECT      HAK    1 CAK
CONECT      HAS    1 NAS
CONECT      HAR    1 NAR
CONECT      HAJ    1 CAJ
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
CONECT      HAT    1 CAT
CONECT     HA01    1 CA0
CONECT     HA02    1 CA0
CONECT      HAF    1 CAF
END   
HET    GVD             48
HETNAM     GVD [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN
HETNAM   2 GVD -2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE
FORMUL      GVD    C22 H19 N7

RESIDUE   GVE     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   CH3
CONECT      OE2    1 CD
CONECT      CH3    4 OE1 HH31 HH32 HH33
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
END   
HET    GVE             19
HETNAM     GVE METHYL 4-AMINOBUTANOATE
FORMUL      GVE    C5 H11 N1 O2

RESIDUE   GVF     36
CONECT      OAE    2 PAH  HAE
CONECT      PAH    4 OAE  OAG  OAI  OAM
CONECT      OAG    2 PAH  HAG
CONECT      OAI    1 PAH
CONECT      OAM    2 PAH  CAL
CONECT      CAL    3 OAM  CAP  CAK
CONECT      CAP    3 CAL  OAQ  CAO
CONECT      OAQ    2 CAP  PAT
CONECT      PAT    4 OAQ  OAS  OAY  OAU
CONECT      OAS    2 PAT  HAS
CONECT      OAY    2 PAT  HAY
CONECT      OAU    1 PAT
CONECT      CAO    3 CAP  OAR  CAN
CONECT      OAR    2 CAO  PAW
CONECT      PAW    4 OAR  OAV  OAZ  OAX
CONECT      OAV    2 PAW  HAV
CONECT      OAZ    2 PAW  HAZ
CONECT      OAX    1 PAW
CONECT      CAN    3 CAO  CAJ  HAN
CONECT      CAJ    3 CAN  CAK  HAJ
CONECT      CAK    3 CAL  CAJ  OAF
CONECT      OAF    2 CAK  PAC
CONECT      PAC    4 OAF  OAB  OAA  OAD
CONECT      OAB    2 PAC  HAB
CONECT      OAA    2 PAC  HAA
CONECT      OAD    1 PAC
xxCONECT      HAE    1 OAE
xxCONECT      HAG    1 OAG
xxCONECT      HAS    1 OAS
xxCONECT      HAY    1 OAY
CONECT      HAN    1 CAN
xxCONECT      HAV    1 OAV
xxCONECT      HAZ    1 OAZ
CONECT      HAJ    1 CAJ
xxCONECT      HAB    1 OAB
xxCONECT      HAA    1 OAA
END   
HET    GVF             36
HETNAM     GVF BENZENE-1,2,3,4-TETRAYL TETRAKIS[DIHYDROGEN (PHOSPHATE)
HETNAM   2 GVF ]
FORMUL      GVF    C6 H10 O16 P4

RESIDUE   GVG     22
CONECT      C1     3 C2   C3   N3
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT      C3     3 C1   C6   C12
CONECT      C6     3 C3   C7   C8
CONECT      C7     3 C6   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C9   C10  H11
CONECT      C12    3 C3   N13  H12
CONECT      N13    3 C12  N3   H13
CONECT      N3     2 C1   N13
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 N13
END   
HET    GVG             22
HETNAM     GVG 3-METHYL-4-PHENYL-1H-PYRAZOLE
FORMUL      GVG    C10 H10 N2

RESIDUE   GVH     15
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   N7
CONECT      C3     3 C2   C4   C20
CONECT      C4     3 C3   C5   H4
CONECT      C20    3 C3   C8   H20
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N7     3 C2   C8   H7
CONECT      C8     3 C20  N7   H8
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H4     1 C4
CONECT      H20    1 C20
CONECT      H5     1 C5
CONECT      H8     1 C8
END   
HET    GVH             15
HETNAM     GVH 1H-PYRROLO[2,3-B]PYRIDINE
FORMUL      GVH    C7 H6 N2

RESIDUE   GVI     31
CONECT      N1     2 C2   C16
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   N7   C16
CONECT      C9     4 C10  N10 H9C1 H9C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N10    3 C9   C1   H10
CONECT      C16    3 N1   C5   C13
CONECT      C1     4 N10 H1C1 H1C2 H1C3
CONECT      H2     1 C2
CONECT      H9     1 N9
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 N10
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    GVI             31
HETNAM     GVI N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
FORMUL      GVI    C13 H13 N5

RESIDUE   GVJ     38
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     4 N1   C3   C9   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C12  N16  C23
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  C23
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  N22  H21
CONECT      N22    2 C21  C23
CONECT      C23    3 C15  C19  N22
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H20    1 N20
CONECT      H21    1 C21
END   
HET    GVJ             38
HETNAM     GVJ (S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
FORMUL      GVJ    C18 H15 N5

RESIDUE   GVK     48
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C5   C9   C15  C16
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C14  H11
CONECT      C14    4 N11  C15 H141 H142
CONECT      C15    4 C8   C14 H151 H152
CONECT      C16    3 C8   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  N23  C31
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  N27  C31
CONECT      N27    3 C26  C29  H27
CONECT      C29    3 N27  N30  H29
CONECT      N30    2 C29  C31
CONECT      C31    3 C22  C26  N30
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H27    1 N27
CONECT      H29    1 C29
END   
HET    GVK             48
HETNAM     GVK 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURIN
HETNAM   2 GVK E
FORMUL      GVK    C22 H20 Cl1 N5

RESIDUE   GVL     39
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   O25 HBC1 HBC2
CONECT      O25    2 CB   P24
CONECT      P24    4 O25  O23  O26  O27
CONECT      O23    2 P24  H23
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32  H33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34 H361 H362
CONECT      OXT    2 C    HOT
CONECT      HA     1 CA
CONECT      HOT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
xxCONECT      H23    1 O23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT      H33    1 O33
CONECT     H361    1 N36
CONECT     H362    1 N36
END   
HET    GVL             39
HETNAM     GVL O-[(R)-{[(3R)-4-AMINO-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL
HETNAM   2 GVL ]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE
FORMUL      GVL    C9 H19 N2 O8 P1

RESIDUE   GVM     27
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1B
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C5B    4 C5  H5B1 H5B2 H5B3
CONECT      C5C    4 C5  H5C1 H5C2 H5C3
CONECT      C5     4 C4   C5A  C5B  C5C
CONECT      H1B    1 O1B
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5B3    1 C5B
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H5C3    1 C5C
END   
HET    GVM             27
HETNAM     GVM (3R)-3-HYDROXY-5,5-DIMETHYLHEXANOIC ACID
FORMUL      GVM    C8 H16 O3

RESIDUE   GVN     37
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   C11  H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   CL8  C9
CONECT      CL8    1 C7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   H10
CONECT      C11    3 C3   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C21
CONECT      C18    3 C17  N19  H18
CONECT      N19    3 C18  N20  H19
CONECT      N20    2 N19  C21
CONECT      C21    3 C17  N20  H21
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H19    1 N19
END   
HET    GVN             37
HETNAM     GVN (2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ET
HETNAM   2 GVN HANAMINE
FORMUL      GVN    C17 H16 Cl1 N3

RESIDUE   GVO     37
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   C11  H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   CL8  C9
CONECT      CL8    1 C7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   H10
CONECT      C11    3 C3   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C21
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  N20
CONECT      N20    3 N19  C21  H20
CONECT      C21    3 C17  N20  H21
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 N20
END   
HET    GVO             37
HETNAM     GVO (2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ET
HETNAM   2 GVO HANAMINE
FORMUL      GVO    C17 H16 Cl1 N3

RESIDUE   GVP     44
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C5   C9   C13  C14
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C8   C12 H131 H132
CONECT      C14    3 C8   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C17  C21  C24
CONECT      C21    3 C20  N22  H21
CONECT      N22    3 C21  N23  H22
CONECT      N23    2 N22  C24
CONECT      C24    3 C20  N23  H24
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H22    1 N22
END   
HET    GVP             44
HETNAM     GVP 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERID
HETNAM   2 GVP INE
FORMUL      GVP    C20 H20 Cl1 N3

RESIDUE   GVQ     30
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C14  H4
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     4 C12  C13  C15  H9
CONECT      C11    3 C5   C12  H11
CONECT      C12    3 C8   C9   C11
CONECT      C13    3 C1   C9   C14
CONECT      C14    3 C4   C13  H14
CONECT      C15    4 C9   N1  H151 H152
CONECT      N1     3 C15 H1N1 H1N2
CONECT      CL1    1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
END   
HET    GVQ             30
HETNAM     GVQ (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE
FORMUL      GVQ    C14 H14 Cl1 N1

RESIDUE   GW3     39
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N19
CONECT      N6     2 C1   C5
CONECT      N7     3 C3  HN71 HN72
CONECT      C8     3 C1   C9   H8
CONECT      C9     3 C8   C12  H9
CONECT      C12    3 C9   C13  N16
CONECT      C13    3 C2   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C12  C15  C25
CONECT      N19    3 C5  HN91 HN92
CONECT      C25    4 N16  C27  C34  H25
CONECT      C27    4 C25  C30 H271 H272
CONECT      C30    4 C27 H301 H302 H303
CONECT      C34    4 C25  C37 H341 H342
CONECT      C37    4 C34 H371 H372 H373
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN91    1 N19
CONECT     HN92    1 N19
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    GW3             39
HETSYN     GW3 GW345
HETNAM     GW3 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DI
HETNAM   2 GW3 AMINE
FORMUL      GW3    C15 H19 N5

RESIDUE   GW5     49
CONECT      C21    3 C22  C20  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C20  H25
CONECT      C20    3 C21  C25  C3
CONECT      C3     3 C20  C2   C4
CONECT      C2     4 C3   C1  H21A H22A
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C4   C19  C12
CONECT      C19    3 C11  C18  H19
CONECT      C18    3 C19  C14  H18
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C18  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O2   O1
CONECT      O2     2 C17  HO2
CONECT      O1     1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO2    1 O2
END   
HET    GW5             49
HETSYN     GW5 GW5638, DPC 974
HETNAM     GW5 (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC A
HETNAM   2 GW5 CID
FORMUL      GW5    C25 H22 O2

RESIDUE   GWB     37
CONECT      CA     2 CB   O4
CONECT      CB     2 CA   CC
CONECT      CC     4 CB   CD   CE   HC
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CC   CD   HE1  HE2
CONECT      N1     3 C6   C2   HN1
CONECT      C6     3 N1   O2   C5
CONECT      O2     1 C6
CONECT      C5     3 C6   C4   C11
CONECT      C4     3 C5   O4   C3
CONECT      O4     2 CA   C4
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   F
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      F      1 C8
CONECT      C11    4 C5   C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      HC     1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    GWB             37
HETNAM     GWB 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLI
HETNAM   2 GWB N-2(1H)-ONE
FORMUL      GWB    C17 H16 F1 N1 O2

RESIDUE   GXL     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   HA
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O1     2 C1   HB
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      H1     1 C1
CONECT      HA     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HB     1 O1
CONECT      H2     1 O2
CONECT      HC     1 O3
CONECT      HD     1 O4
CONECT      H6     1 O6
END   
HET    GXL             24
HETNAM     GXL ALPHA-L-GALACTOPYRANOSE
FORMUL      GXL    C6 H12 O6

RESIDUE   GYC     37
CONECT      N      3 CA1  HN1  HN2
CONECT      SG1    2 CB1  HG1
CONECT      CB1    4 SG1  CA1 HB11 HB12
CONECT      CA1    4 N    CB1  C1   HA1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HG1    1 SG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA1    1 CA1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
END   
HET    GYC             37
HETSYN     GYC CHROMOPHORE (CYS-TYR-GLY)
HETNAM     GYC [(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZ
HETNAM   2 GYC YLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      GYC    C14 H15 N3 O4 S1

RESIDUE   GYP     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      HC     1 O4
CONECT      H6     1 O6
END   
HET    GYP             27
HETSYN     GYP ALPHA-METHYL-D-GLUCOPYRANOSIDE
HETNAM     GYP METHYL-ALPHA-D-GLUCOPYRANOSIDE
FORMUL      GYP    C7 H14 O6

RESIDUE   GYS     37
CONECT      N      3 CA1  HN1  HN2
CONECT      OG1    2 CB1  HG1
CONECT      CB1    4 OG1  CA1 HB11 HB12
CONECT      CA1    4 N    CB1  C1   HA1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 OG1
CONECT      HB2    1 CB2
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    GYS             37
HETSYN     GYS CHROMOPHORE (SER-TYR-GLY)
HETNAM     GYS [(4Z)-2-(1-AMINO-2-HYDROXYETHYL)-4-(4-HYDROXYBENZYLIDEN
HETNAM   2 GYS E)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      GYS    C14 H15 N3 O5

RESIDUE   GZZ     66
CONECT      NH1    2 CZ1 HHN1
CONECT      NH2    3 CZ1 HH21 HH22
CONECT      CZ1    3 NH1  NH2  NE1
CONECT      NE1    3 CZ1  C1  HN1E
CONECT      C1     4 NE1  C2  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   N9  HC81 HC82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  NE2 H171 H172
CONECT      NE2    3 C17  CZ2 HN2E
CONECT      CZ2    3 NE2  NH3  NH4
CONECT      NH3    3 CZ2 HH31 HH32
CONECT      NH4    2 CZ2 HHN4
CONECT     HHN1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT     HN1E    1 NE1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HN2E    1 NE2
CONECT     HH31    1 NH3
CONECT     HH32    1 NH3
CONECT     HHN4    1 NH4
END   
HET    GZZ             66
HETSYN     GZZ GUAZATINE
HETNAM     GZZ N-{8-[(8-{[(E)-AMINO(IMINO)METHYL]AMINO}OCTYL)AMINO]OCT
HETNAM   2 GZZ YL}GUANIDINE
FORMUL      GZZ    C18 H41 N7

RESIDUE    H       1
END   
HET    H                1
HETNAM     H   ETNAM H HYDROGEN ATOM
FORMUL      H      H1

RESIDUE   H12     44
CONECT      CA     4 CB   CF   O4   HA
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CA   CE   HF1  HF2
CONECT      N1     3 C6   C2   HN1
CONECT      C6     3 N1   O2   C5
CONECT      O2     1 C6
CONECT      C5     3 C6   C4   C11
CONECT      C4     3 C5   O4   C3
CONECT      O4     2 CA   C4
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   CL
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      CL     1 C8
CONECT      C11    4 C5   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    H12             44
HETNAM     H12 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE
FORMUL      H12    C18 H22 Cl1 N1 O2

RESIDUE   H16     44
CONECT      CA     4 CB   CF   S4   HA
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CA   CE   HF1  HF2
CONECT      N1     3 C6   C2   HN1
CONECT      C6     3 N1   O2   C5
CONECT      O2     1 C6
CONECT      C5     3 C6   C4   C11
CONECT      C4     3 C5   S4   C3
CONECT      S4     2 CA   C4
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   CL
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      CL     1 C8
CONECT      C11    4 C5   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    H16             44
HETNAM     H16 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-
HETNAM   2 H16 ONE
FORMUL      H16    C18 H22 Cl1 N1 O1 S1

RESIDUE   H18     45
CONECT      CA     4 CB   CF   S4   HA
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CA   CE   HF1  HF2
CONECT      N1     3 C6   C2   HN1
CONECT      C6     3 N1   O2   C5
CONECT      O2     1 C6
CONECT      C5     3 C6   C4   C11
CONECT      C4     3 C5   S4   C3
CONECT      S4     3 CA   C4   OS
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   CL
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      CL     1 C8
CONECT      C11    4 C5   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      OS     1 S4
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    H18             45
HETNAM     H18 6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-
HETNAM   2 H18 ONE
FORMUL      H18    C18 H22 Cl1 N1 O2 S1

RESIDUE   H1D     33
CONECT      O      2 C    HO
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA  HN1A  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   C5
CONECT      C5     4 SD   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   O1   HN1
CONECT      O1     2 N1   HO1
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HN1    1 N1
CONECT      HO1    1 O1
END   
HET    H1D             33
HETNAM     H1D (2S)-2-AMINO-4-[(2R,3S)-2,3-DIHYDROXY-3-N-HYDROXYCARBAM
HETNAM   2 H1D OYL-PROPYLMERCAPTO]BUTYRIC ACID
FORMUL      H1D    C8 H16 N2 O6 S1

RESIDUE   H1L     35
CONECT      O1A    2 C1   H1A
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    1 C1
CONECT      C2     4 C1   C2A  O2   H2
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C5   C7   O8
CONECT      O8     2 C8   C9
CONECT      C9     3 O8   N9   C14
CONECT      N9     2 C9   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    4 C11  F1   F2   F3
CONECT      F1     1 C12
CONECT      F2     1 C12
CONECT      F3     1 C12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C9   C13 CL14
CONECT     CL14    1 C14
CONECT      H1A    1 O1A
CONECT      H2     1 C2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
END   
HET    H1L             35
HETSYN     H1L HALOXYFOP INHIBITOR
HETNAM     H1L (2S)-2-(4-{[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]OX
HETNAM   2 H1L Y}PHENOXY)PROPANOIC ACID
FORMUL      H1L    C15 H11 Cl1 F3 N1 O4

RESIDUE   H1N     69
CONECT      CAJ    4 CAL  NAI HAJ1 HAJ2
CONECT      CAL    4 CAJ  CAW HAL1 HAL2
CONECT      CAW    4 CAL  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CAK HAV1 HAV2
CONECT      CAK    4 CAV  NAI HAK1 HAK2
CONECT      NAI    3 CAJ  CAK  CAH
CONECT      CAH    4 NAI  CAG HAH1 HAH2
CONECT      CAG    3 CAH  CAS  CAF
CONECT      CAS    3 CAG  CAR  HAS
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  CAQ  HAE
CONECT      CAQ    3 CAR  CAE  NAP
CONECT      NAP    2 CAQ  CAO
CONECT      CAO    3 NAP  CAN  CBD
CONECT      CAN    3 CAO  CAM  CAD
CONECT      CAM    3 CAN  CAC  HAM
CONECT      CAC    3 CAM  CAA  HAC
CONECT      CAA    3 CAC  CAB  HAA
CONECT      CAB    3 CAA  CAD  HAB
CONECT      CAD    3 CAN  CAB  HAD
CONECT      CBD    4 CAO  CBC  CBJ  HC1
CONECT      CBC    3 CBD  CBB  CBH
CONECT      CBB    3 CBC  CBA  HBB
CONECT      CBJ    3 CBD  OBK  NBI
CONECT      OBK    1 CBJ
CONECT      NBI    3 CBJ  CBH  HBI
CONECT      CBH    3 CBC  NBI  CBG
CONECT      CBG    3 CBH  CBF  HBG
CONECT      CBF    3 CBG  CBA  HBF
CONECT      CBA    3 CBB  CBF  NAZ
CONECT      NAZ    3 CBA  SAY  HAZ
CONECT      SAY    4 NAZ  OBE  OAU  CAX
CONECT      OBE    1 SAY
CONECT      OAU    1 SAY
CONECT      CAX    4 SAY  CAT HAX1 HAX2
CONECT      CAT    4 CAX HAT1 HAT2 HAT3
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAM    1 CAM
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HBB    1 CBB
CONECT      HBI    1 NBI
CONECT      HBG    1 CBG
CONECT      HBF    1 CBF
CONECT      HAZ    1 NAZ
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HC1    1 CBD
END   
HET    H1N             69
HETSYN     H1N HESPERIDIN
HETNAM     H1N N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]
HETNAM   2 H1N IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMI
HETNAM   3 H1N DE
FORMUL      H1N    C29 H32 N4 O3 S1

RESIDUE   H1S     50
CONECT      C1     4 C2   O3   C4   H1
CONECT      C2     4 C1   O5   C6   H2
CONECT      O3     2 C1   C7
CONECT      C4     4 C1   C8   O9   H4
CONECT      O5     2 C2   C10
CONECT      C6     4 C2   O11  H61  H62
CONECT      C7     4 O3   C12  O13  H7
CONECT      C8     4 C4   C10  N14  H8
CONECT      O9     2 C4   HO9
CONECT      C10    4 O5   C8   O15  H10
CONECT      O11    2 C6   S16
CONECT      C12    4 C7   C17  O18  H12
CONECT      O13    2 C7   C19
CONECT      N14    3 C8   S20  H14
CONECT      O15    2 C10  H15
CONECT      S16    4 O11  O21  O22  O23
CONECT      C17    4 C12  C24  O25  H17
CONECT      O18    2 C12  S26
CONECT      C19    3 O13  C24  C27
CONECT      S20    4 N14  O28  O29  O30
CONECT      O21    1 S16
CONECT      O22    1 S16
CONECT      O23    1 S16
CONECT      C24    3 C17  C19  H24
CONECT      O25    2 C17  H25
CONECT      S26    4 O18  O31  O32  O33
CONECT      C27    3 C19  O34  O35
CONECT      O28    1 S20
CONECT      O29    1 S20
CONECT      O30    1 S20
CONECT      O31    1 S26
CONECT      O32    1 S26
CONECT      O33    1 S26
CONECT      O34    1 C27
CONECT      O35    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 O15
CONECT      H17    1 C17
CONECT      H24    1 C24
CONECT      H25    1 O25
END   
HET    H1S             50
HETNAM     H1S HEPARIN DISACCHARIDE I-S
FORMUL      H1S    C12 H15 N1 O19 S3 4-

RESIDUE   H20     44
CONECT      CA     4 CB   CF   O4   HA
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CA   CE   HF1  HF2
CONECT      N1     3 C6   C2   HN1
CONECT      C6     3 N1   O2   C5
CONECT      O2     1 C6
CONECT      C5     3 C6   C4   C11
CONECT      C4     3 C5   O4   C3
CONECT      O4     2 CA   C4
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   CL
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      CL     1 C8
CONECT      C11    4 C5   C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    H20             44
HETNAM     H20 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ON
HETNAM   2 H20 E
FORMUL      H20    C18 H22 Cl1 N1 O2

RESIDUE   H2A     60
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  H21A  H22
CONECT      C3     4 C2   C3'  C4   H3
CONECT      C3'    4 C3   O1  H3'1 H3'2
CONECT      C4     4 C3   C4'  N5   H4
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    1 C4'
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 N5   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  N21  H17
CONECT      C18    3 C17  O19  O20
CONECT      O19    1 C18
CONECT      O20    1 C18
CONECT      N21    3 C17  C22  H21
CONECT      C22    3 N21  O23  C24
CONECT      O23    1 C22
CONECT      C24    4 C22  N25 H241 H242
CONECT      N25    4 C24 H251 H252 H253
CONECT      O1     2 C3'  C1
CONECT      C1     3 O1   O2   C26
CONECT      O2     1 C1
CONECT      C26    4 C1  H261 H262 H263
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H21    1 N21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H253    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    H2A             60
HETNAM     H2A (6R,7R)-3-[(ACETYLOXY)METHYL]-7-{[(6S)-6-(GLYCYLAMINO)-
HETNAM   2 H2A 7-OXIDO-7-OXOHEPTANOYL]AMINO}-8-OXO-5-THIA-1-AZABICYCLO
HETNAM   3 H2A [4.2.0]OCTANE-2-CARBOXYLATE
FORMUL      H2A    C19 H27 N4 O9 S1 1-

RESIDUE   H2B     30
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H22  H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     2 C4A  C6
CONECT      N8     3 C8A  C7   H8
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 N8   C6   H71  H72
CONECT      C9     4 C6   O9   C10  H9
CONECT      O9     2 C9  H9O1
CONECT      C10    4 C9   C11  O10  H10
CONECT      C11    4 C10 H113 H112 H111
CONECT      O10    2 C10 H1O1
CONECT      H22    1 N2
CONECT      H21    1 N2
CONECT      H8     1 N8
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT     H9O1    1 O9
CONECT      H10    1 C10
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H1O1    1 O10
END   
HET    H2B             30
HETSYN     H2B QUINONOID 7,8-TETRAHYDROBIOPTERIN
HETNAM     H2B 2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDI
HETNAM   2 H2B N-4-ONE
FORMUL      H2B    C9 H13 N5 O3

RESIDUE   H2P     32
CONECT      C1     4 C2   C7   O1   O5
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 C1   H71  H72  H73
CONECT      O1     2 C1   P
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      P      4 O1   OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    H2P             32
HETNAM     H2P HEPTULOSE-2-PHOSPHATE
FORMUL      H2P    C7 H15 O9 P1

RESIDUE   H2S      3
CONECT      S      2 HS1  HS2
CONECT      HS1    1 S
CONECT      HS2    1 S
END   
HET    H2S              3
HETSYN     H2S HYDROGEN SULFIDE
HETNAM     H2S HYDROSULFURIC ACID
FORMUL      H2S    H2 S1

RESIDUE   H2U     36
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    H2U             36
HETNAM     H2U 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE
FORMUL      H2U    C9 H15 N2 O9 P1

RESIDUE   H33     21
CONECT      N1     3 C2   C6   C15
CONECT      C2     3 N1   C3   O20
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   N5   N9
CONECT      N5     3 C4   C6   C11
CONECT      C6     3 N1   N5   O19
CONECT      N7     3 C3   C8   H7
CONECT      C8     3 N7   N9   CL
CONECT      N9     2 C4   C8
CONECT      C11    4 N5  H111 H112 H113
CONECT      C15    4 N1  H151 H152 H153
CONECT      O19    1 C6
CONECT      O20    1 C2
CONECT      CL     1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H7     1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    H33             21
HETNAM     H33 8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
FORMUL      H33    C7 H7 Cl1 N4 O2

RESIDUE   H35     25
CONECT      CAM    3 CAO  CAK  HAM
CONECT      CAO    3 CAM  CAN  HAO
CONECT      CAN    3 CAO  OAL  HAN
CONECT      OAL    2 CAN  CAK
CONECT      CAK    3 CAM  OAL  CAP
CONECT      CAP    4 CAK  N6  HAP1 HAP2
CONECT      N6     3 CAP  C6   H6
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      H6     1 N6
CONECT      H2     1 C2
CONECT      H7     1 N7
CONECT      H8     1 C8
END   
HET    H35             25
HETNAM     H35 N-(FURAN-2-YLMETHYL)-7H-PURIN-6-AMINE
FORMUL      H35    C10 H9 N5 O1

RESIDUE   H3S     47
CONECT      C1     4 C2   O3   C4   H1
CONECT      C2     4 C1   O5   C6   H2
CONECT      O3     2 C1   C7
CONECT      C4     4 C1   C8   O9   H4
CONECT      O5     2 C2   C10
CONECT      C6     4 C2   O11  H61  H62
CONECT      C7     4 O3   C12  O13  H7
CONECT      C8     4 C4   C10  N14  H8
CONECT      O9     2 C4   HO9
CONECT      C10    4 O5   C8   O15  H10
CONECT      O11    2 C6   H11
CONECT      C12    4 C7   C17  O18  H12
CONECT      O13    2 C7   C19
CONECT      N14    3 C8   S20  H14
CONECT      O15    2 C10  H15
CONECT      C17    4 C12  C24  O25  H17
CONECT      O18    2 C12  S26
CONECT      C19    3 O13  C24  C27
CONECT      S20    4 N14  O28  O29  O30
CONECT      C24    3 C17  C19  H24
CONECT      O25    2 C17  H25
CONECT      S26    4 O18  O31  O32  O33
CONECT      C27    3 C19  O34  O35
CONECT      O28    1 S20
CONECT      O29    1 S20
CONECT      O30    1 S20
CONECT      O31    1 S26
CONECT      O32    1 S26
CONECT      O33    1 S26
CONECT      O34    1 C27
CONECT      O35    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 O15
CONECT      H17    1 C17
CONECT      H24    1 C24
CONECT      H25    1 O25
END   
HET    H3S             47
HETNAM     H3S HEPARIN DISACCHARIDE III-S
FORMUL      H3S    C12 H16 N1 O16 S2 3-

RESIDUE   H4B     32
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     3 C4A  C6   HN5
CONECT      N8     3 C8A  C7   HN8
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 N8   C6   H71  H72
CONECT      C9     4 C6   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   C11  O10  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      O10    2 C10  HO0
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      HN8    1 N8
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO0    1 O10
END   
HET    H4B             32
HETNAM     H4B 5,6,7,8-TETRAHYDROBIOPTERIN
FORMUL      H4B    C9 H15 N5 O3

RESIDUE   H4M     99
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HA21 HA22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   OH4  C4A
CONECT      OH4    1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   C10
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   C7M  N8   H7
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   C9M  N10  H9
CONECT      C9M    4 C9  H9M1 H9M2 H9M3
CONECT      C10    4 N5   N10 H101 H102
CONECT      N10    3 C9   C10  C14
CONECT      C11    3 C12  C16  CX1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      CX1    4 C11  CX2 HX11 HX12
CONECT      CX2    4 CX1  CX3  OX2  HX2
CONECT      CX3    4 CX2  CX4  OX3  HX3
CONECT      CX4    4 CX3  CX5  OX4  HX4
CONECT      CX5    4 CX4  OX5 HX51 HX52
CONECT      OX2    2 CX2 HOX2
CONECT      OX3    2 CX3 HOX3
CONECT      OX4    2 CX4 HOX4
CONECT      OX5    2 CX5  C1J
CONECT      O5J    2 C5J  PA
CONECT      C5J    4 O5J  C4J H5J1 H5J2
CONECT      C4J    4 C5J  O4J  C3J  H4J
CONECT      O4J    2 C4J  C1J
CONECT      C3J    4 C4J  O3J  C2J  H3J
CONECT      O3J    2 C3J HOJ3
CONECT      C2J    4 C3J  O2J  C1J  H2J
CONECT      O2J    2 C2J HOJ2
CONECT      C1J    4 OX5  O4J  C2J  H1J
CONECT      PA     4 O5J  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   CP1
CONECT      CP1    4 O3A  CP2  CP3  HP1
CONECT      CP2    3 CP1  OP1  OP2
CONECT      OP1    1 CP2
CONECT      OP2    2 CP2  HP2
CONECT      CP3    4 CP1  CP4 HP31 HP32
CONECT      CP4    4 CP3  CP5 HP41 HP42
CONECT      CP5    3 CP4  OP5  OPX
CONECT      OP5    1 CP5
CONECT      OPX    2 CP5  HPX
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     H9M1    1 C9M
CONECT     H9M2    1 C9M
CONECT     H9M3    1 C9M
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HX11    1 CX1
CONECT     HX12    1 CX1
CONECT      HX2    1 CX2
CONECT      HX3    1 CX3
CONECT      HX4    1 CX4
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
CONECT     HOX2    1 OX2
CONECT     HOX3    1 OX3
CONECT     HOX4    1 OX4
CONECT     H5J1    1 C5J
CONECT     H5J2    1 C5J
CONECT      H4J    1 C4J
CONECT      H3J    1 C3J
CONECT     HOJ3    1 O3J
CONECT      H2J    1 C2J
CONECT     HOJ2    1 O2J
CONECT      H1J    1 C1J
xxCONECT      H2A    1 O2A
CONECT      HP1    1 CP1
xxCONECT      HP2    1 OP2
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
xxCONECT      HPX    1 OPX
END   
HET    H4M             99
HETNAM     H4M 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN
FORMUL      H4M    C31 H45 N6 O16 P1

RESIDUE   H4P     40
CONECT      OA4    2 CA4  HA4
CONECT      CA4    4 OA4  CA5  CA3  H1
CONECT      CA5    4 CA4  OP4 HA51 HA52
CONECT      OP4    2 CA5  PA
CONECT      PA     4 OP4  OP1  OP2  OP3
CONECT      OP1    1 PA
CONECT      OP2    2 PA   HP2
CONECT      OP3    2 PA   HP3
CONECT      CA3    4 CA4  OA3  CA2  HA3
CONECT      OA3    2 CA3  H2
CONECT      CA2    4 CA3  OA2  CA1  HA2
CONECT      OA2    2 CA2  H3
CONECT      CA1    4 CA2  OA1  C3   HA1
CONECT      OA1    2 CA1  H4
CONECT      C3     4 CA1  N    H31  H32
CONECT      N      3 C3   C4   HN
CONECT      C4     4 N    P    H41  H42
CONECT      P      4 C4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      HA4    1 OA4
CONECT      H1     1 CA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT      HA3    1 CA3
CONECT      H2     1 OA3
CONECT      HA2    1 CA2
CONECT      H3     1 OA2
CONECT      HA1    1 CA1
CONECT      H4     1 OA1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN     1 N
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    H4P             40
HETNAM     H4P 1-DEOXY-6-O-PHOSPHONO-1-[(PHOSPHONOMETHYL)AMINO]-L-THRE
HETNAM   2 H4P O-HEXITOL
FORMUL      H4P    C7 H19 N1 O11 P2

RESIDUE   H4Z    100
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4  H31A  H32
CONECT      C4     4 C3   O3   C30  H4
CONECT      O3     2 C4   P1
CONECT      P1     4 O3   O4   O5   O6
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 P1   C5
CONECT      C5     4 O6   C6   H51  H52
CONECT      C6     4 C5   O7   C29  H6
CONECT      O7     2 C6   C7
CONECT      C7     4 O7   O8   C28  H7
CONECT      O8     2 C7   C8
CONECT      C8     4 O8   C9   H81  H82
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  H1
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  H2
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C27
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N1   C26
CONECT      N1     3 C16  C17  HN1
CONECT      C17    4 N1   C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17  N2   C24  H19
CONECT      N2     3 C19  C20  C31
CONECT      C20    3 N2   C21  C23
CONECT      C21    3 C20  N3   N6
CONECT      N3     2 C21  C22
CONECT      C22    3 N3   N4   N5
CONECT      N4     3 C22 HN41 HN42
CONECT      N5     3 C22  C23  HN5
CONECT      C23    3 C20  N5   O12
CONECT      O12    1 C23
CONECT      N6     3 C21  C24  HN6
CONECT      C24    4 C19  N6   C25  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    3 C16  C27  H26
CONECT      C27    3 C13  C26  H27
CONECT      C28    4 C7   O13  C29  H28
CONECT      O13    2 C28  H13
CONECT      C29    4 C6   C28  O14  H29
CONECT      O14    2 C29  H3
CONECT      C30    3 C4   O15  O16
CONECT      O15    1 C30
CONECT      O16    2 C30  H16
CONECT      C31    3 N2   O17  H31
CONECT      O17    1 C31
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
xxCONECT      HO5    1 O5
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H1     1 O10
CONECT      H11    1 C11
CONECT      H2     1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN1    1 N1
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H13    1 O13
CONECT      H29    1 C29
CONECT      H3     1 O14
xxCONECT      H16    1 O16
CONECT      H31    1 C31
END   
HET    H4Z            100
HETNAM     H4Z 5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-H
HETNAM   2 H4Z EXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{
HETNAM   3 H4Z 5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFUR
HETNAM   4 H4Z ANOSYL}PENTITOL
FORMUL      H4Z    C31 H45 N6 O17 P1

RESIDUE   H52     43
CONECT      O1     1 S5
CONECT      S5     4 O1   O2   N21  C5
CONECT      O2     1 S5
CONECT      N21    3 S5   C22  C27
CONECT      C22    4 N21  C2M  C23  H22
CONECT      C2M    4 C22 H2M1 H2M2 H2M3
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 N21  C26 H271 H272
CONECT      C5     3 S5   C10  C6
CONECT      C10    3 C5   C4   C9
CONECT      C4     3 C10  CM   C3
CONECT      CM     4 C4   HM1  HM2  HM3
CONECT      C9     3 C10  C8   C1
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      C1     3 C9   N2   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 C4   N2   H3
CONECT      H22    1 C22
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H3     1 C3
END   
HET    H52             43
HETNAM     H52 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMO
HETNAM   2 H52 PIPERAZINE
FORMUL      H52    C16 H21 N3 O2 S1

RESIDUE   H53     35
CONECT      O5     2 C5   C1
CONECT      C5     4 O5   C4   C6   H5
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 O5   C2   C7   H1
CONECT      C7     3 C1   C12  C8
CONECT      C12    3 C7   O12  C11
CONECT      O12    2 C12 HO12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  O9   C8
CONECT      O9     2 C9   HO9
CONECT      C8     3 C7   C9   H8
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     HO12    1 O12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HO9    1 O9
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    H53             35
HETNAM     H53 2-(2,5-DIHYDROXYPHENYL)-6-(HYDROXYMETHYL)OXANE-3,4,5-TR
HETNAM   2 H53 IOL
FORMUL      H53    C12 H16 O7

RESIDUE   H5M     21
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   OB   HB
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N    CG   CD1  HD
CONECT      OB     2 CB   HOB
CONECT      CD1    4 CD  HD11 HD12 HD13
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD     1 CD
CONECT      HOB    1 OB
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
END   
HET    H5M             21
HETNAM     H5M TRANS-3-HYDROXY-5-METHYLPROLINE
FORMUL      H5M    C6 H11 N1 O3

RESIDUE   H5P     30
CONECT      C2     3 O2   N3   C1'
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   N5
CONECT      O4     1 C4
CONECT      N5     3 C4   C1'  HN5
CONECT      C1'    4 C2   N5   C2'  O4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    H5P             30
HETNAM     H5P HYDANTOCIDIN-5'-PHOSPHATE
FORMUL      H5P    C7 H11 N2 O9 P1

RESIDUE   H64     49
CONECT      C97    4 C95 H971 H972 H973
CONECT      C95    4 C97  C96  N94  H95
CONECT      C96    4 C95 H961 H962 H963
CONECT      N94    3 C95  C93  H94
CONECT      C93    4 N94  C92 H931 H932
CONECT      C92    4 C93  C91 H921 H922
CONECT      C91    4 C92  N9  H911 H912
CONECT      N9     3 C91  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   S
CONECT      S      2 C8   C1'
CONECT      C1'    3 S    C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  O3'  C4'
CONECT      O3'    2 C5'  C'2
CONECT      C'2    4 O3'  O1' H'21 H'22
CONECT      O1'    2 C'2  C4'
CONECT      C4'    3 C5'  O1'  C3'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  BR
CONECT      BR     1 C2'
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT      H95    1 C95
CONECT     H961    1 C96
CONECT     H962    1 C96
CONECT     H963    1 C96
CONECT      H94    1 N94
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H6'    1 C6'
CONECT     H'21    1 C'2
CONECT     H'22    1 C'2
CONECT      H3'    1 C3'
END   
HET    H64             49
HETNAM     H64 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPY
HETNAM   2 H64 LAMINO-PROPYL)-ADENINE
FORMUL      H64    C18 H21 Br1 N6 O2 S1

RESIDUE   H71     49
CONECT      C96    4 C95 H961 H962 H963
CONECT      C95    4 C96  C97  N94  H95
CONECT      C97    4 C95 H971 H972 H973
CONECT      N94    3 C95  C93 HN94
CONECT      C93    4 N94  C92 H931 H932
CONECT      C92    4 C93  C91 H921 H922
CONECT      C91    4 C92  N9  H911 H912
CONECT      N9     3 C91  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   S
CONECT      S      2 C8   C1'
CONECT      C1'    3 S    C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  O3'  C4'
CONECT      O3'    2 C5'  C'2
CONECT      C'2    4 O3'  O1' H'21 H'22
CONECT      O1'    2 C'2  C4'
CONECT      C4'    3 C5'  O1'  C3'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  I
CONECT      I      1 C2'
CONECT     H961    1 C96
CONECT     H962    1 C96
CONECT     H963    1 C96
CONECT      H95    1 C95
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT     HN94    1 N94
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H6'    1 C6'
CONECT     H'21    1 C'2
CONECT     H'22    1 C'2
CONECT      H3'    1 C3'
END   
HET    H71             49
HETNAM     H71 8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAM
HETNAM   2 H71 INO)PROPYL]-9H-PURIN-6-AMINE
FORMUL      H71    C18 H21 I1 N6 O2 S1

RESIDUE   H7J     55
CONECT      O25    1 C18
CONECT      C18    3 O25  C19  N17
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      N17    3 C18  C14 HN17
CONECT      C14    4 N17  C16  C15  C12
CONECT      C16    4 C14 H161 H162 H163
CONECT      C15    4 C14  C27  C26  H15
CONECT      C27    4 C15 H271 H272 H273
CONECT      C26    4 C15 H261 H262 H263
CONECT      C12    3 C14  N11  C13
CONECT      N11    2 C12  N10
CONECT      N10    2 N11  N
CONECT      C13    3 C12  N    H13
CONECT      N      3 N10  C13  C4
CONECT      C4     4 N    C2   C5   H4
CONECT      C2     3 C4   C    O
CONECT      C      4 C2   H1   H2   H3
CONECT      O      1 C2
CONECT      C5     4 C4   C7   H51  H52
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     HN17    1 N17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H15    1 C15
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H13    1 C13
CONECT      H4     1 C4
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    H7J             55
HETNAM     H7J N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-
HETNAM   2 H7J TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
FORMUL      H7J    C21 H28 N4 O2

RESIDUE   H8H     70
CONECT      C1     4 N2   H11  H12 H13A
CONECT      N2     3 C1   C3   C38
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   C37
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C6   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   C10  C36
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O12  C19
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14  C18  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C13  C17 H181 H182
CONECT      C19    3 C11  C20  C35
CONECT      C20    3 C19  N21  N32
CONECT      N21    3 C20  C22 HN21
CONECT      C22    3 N21  C23  C30
CONECT      C23    3 C22  O24  C27
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    3 C23  O26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C22  C29  CL3
CONECT      CL3    1 C30
CONECT      N32    2 C20  C33
CONECT      C33    3 N32  N34  H33
CONECT      N34    2 C33  C35
CONECT      C35    3 C19  N34  C36
CONECT      C36    3 C9   C35  H36
CONECT      C37    4 N5   C38 H371 H372
CONECT      C38    4 N2   C37 H381 H382
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN21    1 N21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
END   
HET    H8H             70
HETNAM     H8H N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZ
HETNAM   2 H8H IN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOL
HETNAM   3 H8H IN-4-AMINE
FORMUL      H8H    C27 H32 Cl1 N5 O5

RESIDUE   HA1     36
CONECT      N9     3 C8   C4   C10
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  F15  F16  P
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      P      4 C14  O2P  O1P  O3P
CONECT      O2P    2 P    H2P
CONECT      O1P    1 P
CONECT      O3P    2 P    H3P
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    HA1             36
HETNAM     HA1 9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE
FORMUL      HA1    C10 H14 F2 N5 O4 P1

RESIDUE   HAA     20
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C1'  H21  H22
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    3 C3'  O4'  C5'
CONECT      O4'    2 C4'  HO4
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2'    1 C2'
CONECT      HO3    1 O3'
CONECT      HO4    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO2    1 O2
END   
HET    HAA             20
HETNAM     HAA 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID
FORMUL      HAA    C8 H8 O4

RESIDUE   HAB     28
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C2'  C6'  N1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C2   O    OXT
CONECT      N1     2 C1   N1'
CONECT      N1'    2 C1'  N1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O4'    2 C4' HO4'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HXT    1 OXT
CONECT     HO4'    1 O4'
END   
HET    HAB             28
HETNAM     HAB 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID
FORMUL      HAB    C13 H10 N2 O3

RESIDUE   HAC     29
CONECT      C1     4 C2   C6   C7   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   N8   H8
CONECT      C9     3 C8   O1   O2
CONECT      N8     3 C8  HN81 HN82
CONECT      O1     1 C9
CONECT      O2     2 C9   HO2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HO2    1 O2
END   
HET    HAC             29
HETNAM     HAC BETA-CYCLOHEXYL-ALANINE
FORMUL      HAC    C9 H17 N1 O2

RESIDUE   HAD     14
CONECT      C1     4 C2   N    H11  H12
CONECT      C2     3 C1   O1   O2
CONECT      O1     1 C2
CONECT      O2     2 C2   HO2
CONECT      N      3 C1   OH   C
CONECT      OH     2 N    HO
CONECT      C      3 N    O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      HO     1 OH
CONECT      HXT    1 OXT
END   
HET    HAD             14
HETNAM     HAD (CARBOXYHYDROXYAMINO)ETHANOIC ACID
FORMUL      HAD    C3 H5 N1 O5

RESIDUE   HAE     10
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   O2   N
CONECT      O2     1 C2
CONECT      N      3 C2   O    HN
CONECT      O      2 N    HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HN     1 N
CONECT      HO     1 O
END   
HET    HAE             10
HETNAM     HAE ACETOHYDROXAMIC ACID
FORMUL      HAE    C2 H5 N1 O2

RESIDUE   HAG     64
CONECT      C1     3 CA1  O11  O12
CONECT      C2     3 CA2  O2   N3
CONECT      C3     3 CA3  O31  O32
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 C1   N1   CB1 HCA1
CONECT      O11    2 C1  HO11
CONECT      O12    1 C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG12 HG11
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2 HN21
CONECT      CA2    4 C2   N2   CB2 HCA2
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C41
CONECT      N3     3 C2   CA3 HN31
CONECT      CA3    4 C3   N3  HA31 HA32
CONECT      O31    2 C3  HO31
CONECT      O32    1 C3
CONECT      C41    4 SG2  C42  C44 HC41
CONECT      C42    4 C41  C43 H421 H422
CONECT      O42    2 C43 HO42
CONECT      C43    4 C42  O42  O43 HC43
CONECT      O43    2 C43  C44
CONECT      C44    4 C41  O43  C45 HC44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    4 C48 H491 H492 H493
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HCA1    1 CA1
CONECT     HO11    1 O11
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG12    1 CG1
CONECT     HG11    1 CG1
CONECT     HN21    1 N2
CONECT     HCA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HN31    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HO31    1 O31
CONECT     HC41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     HO42    1 O42
CONECT     HC43    1 C43
CONECT     HC44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
END   
HET    HAG             64
HETSYN     HAG GSHNA
HETNAM     HAG 4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO-FURAN-2-OL
FORMUL      HAG    C19 H33 N3 O8 S1

RESIDUE   HAI     21
CONECT      C1     4 C2   C6   N    H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      N      4 C1   HN1  HN2  HN3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    HAI             21
HETNAM     HAI CYCLOHEXYLAMMONIUM ION
FORMUL      HAI    C6 H14 N1 1+

RESIDUE   HAL     62
CONECT      CP1    3 CP2  CP6  C1
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  CP4  HP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP4  CP6  HP5
CONECT      CP6    3 CP1  CP5  HP6
CONECT      C1     4 CP1  C2  HC11 HC12
CONECT      C2     4 C1   N1  HC21 HC22
CONECT      N1     3 C2   C3   HN1
CONECT      C3     3 N1   O1   C4
CONECT      O1     1 C3
CONECT      C4     4 C3   O2  HC41 HC42
CONECT      O2     2 C4   P
CONECT      P      4 O2   O3   O4   C5
CONECT      O3     1 P
CONECT      O4     2 P    HO4
CONECT      C5     4 P    C6   N2   HC5
CONECT      C6     4 C5   CR1 HC61 HC62
CONECT      CR1    3 C6   CR2  CR6
CONECT      CR2    3 CR1  CR3  HR2
CONECT      CR3    3 CR2  CR4  HR3
CONECT      CR4    3 CR3  CR5  HR4
CONECT      CR5    3 CR4  CR6  HR5
CONECT      CR6    3 CR1  CR5  HR6
CONECT      N2     3 C5   C7   HN2
CONECT      C7     3 N2   O5   C8
CONECT      O5     1 C7
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O6   O7
CONECT      O6     2 C11  HO6
CONECT      O7     1 C11
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      HP6    1 CP6
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HN1    1 N1
CONECT     HC41    1 C4
CONECT     HC42    1 C4
xxCONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HR2    1 CR2
CONECT      HR3    1 CR3
CONECT      HR4    1 CR4
CONECT      HR5    1 CR5
CONECT      HR6    1 CR6
CONECT      HN2    1 N2
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO6    1 O6
END   
HET    HAL             62
HETNAM     HAL N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYD
HETNAM   2 HAL ROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE
FORMUL      HAL    C23 H29 N2 O7 P1

RESIDUE   HAM     54
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 P    C
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C      3 O3P  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      4 CA   HN1  HN2  HN3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      ND1    2 CG   CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
END   
HET    HAM             54
HETNAM     HAM HISTIDYL-ADENOSINE MONOPHOSPHATE
FORMUL      HAM    C16 H21 N8 O8 P1

RESIDUE   HAN     38
CONECT      N1     3 C2   C8   C13
CONECT      C2     3 N1   N3   N12
CONECT      N3     2 C2   C9
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C9     3 N3   C4   C8
CONECT      C8     3 N1   C7   C9
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    4 C6  H111 H112 H113
CONECT      N12    3 C2  H121 H122
CONECT      C13    4 N1   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H19
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
xxCONECT      H19    1 O19
END   
HET    HAN             38
HETNAM     HAN 2-AMINO-5,6-DIMETHYL-BENZIMIDAZOLE-1-PENTANOIC ACID
FORMUL      HAN    C14 H19 N3 O2

RESIDUE   HAP     52
CONECT      C1     3 C2   N1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C8   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     3 C3   N2   O3
CONECT      C9     4 C10  C12  N2   H9
CONECT      C10    3 C9   N3   O4
CONECT      C11    4 N3  H111 H112 H113
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N1     3 C1   O1   HN1
CONECT      N2     3 C8   C9   HN2
CONECT      N3     3 C10  C11  HN3
CONECT      O1     2 N1   HO1
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C10
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO1    1 O1
END   
HET    HAP             52
HETNAM     HAP (N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYLALANY
HETNAM   2 HAP L)METHYL AMINE
FORMUL      HAP    C18 H27 N3 O4

RESIDUE   HAQ     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CE1  HG2  HG3
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N2     3 C    CA2  CD1
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  CG2 HB23 HB22
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 N2   CG2  CE1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CG   CD1  CZ
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C2     3 CA2  O2   OXT
CONECT      O2     1 C2
CONECT      OXT    2 C2   HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HA2    1 CA2
CONECT     HB23    1 CB2
CONECT     HB22    1 CB2
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
END   
HET    HAQ             32
HETNAM     HAQ 5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]IN
HETNAM   2 HAQ DOLE-2-CARBOXYLIC ACID
FORMUL      HAQ    C13 H14 N2 O3

RESIDUE   HAR     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   OH1  HH1
CONECT      NH2    2 CZ   HH2
CONECT      OH1    2 NH1  HO1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT      HH2    1 NH2
CONECT      HO1    1 OH1
CONECT      HXT    1 OXT
END   
HET    HAR             27
HETNAM     HAR N-OMEGA-HYDROXY-L-ARGININE
FORMUL      HAR    C6 H14 N4 O3

RESIDUE   HAS    129
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C1B  C1D  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4A  C4C  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHD  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      OMD    1 CMD
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  C11
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHB  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    3 OMD  C2D  HMD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      C11    4 C3B  O11  C12  H11
CONECT      O11    2 C11  HO1
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C26
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C27
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23  C28 H241 H242
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    4 C15 H261 H262 H263
CONECT      C27    4 C19 H271 H272 H273
CONECT      C28    4 C24  C29 H281 H282
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30 H321 H322 H323
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HMD    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
CONECT      H11    1 C11
CONECT      HO1    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    HAS            129
HETNAM     HAS HEME-AS
FORMUL      HAS    C54 H64 Fe1 N4 O6

RESIDUE   HAV     21
CONECT      NA     3 CA  HNA1 HNA2
CONECT      CA     4 NA   CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    N
CONECT      O      1 C
CONECT      O1     2 N    HO1
CONECT      N      3 C    O1   HN
CONECT     HNA1    1 NA
CONECT     HNA2    1 NA
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HO1    1 O1
CONECT      HN     1 N
END   
HET    HAV             21
HETNAM     HAV HYDROXYAMINOVALINE
FORMUL      HAV    C5 H12 N2 O2

RESIDUE   HAX     91
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1   H21  H22
CONECT      C1     4 C2P  C2   H11  H12
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   OH   HN2
CONECT      OH     2 N2   HO
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      HO     1 OH
END   
HET    HAX             91
HETNAM     HAX N-HYDROXYAMIDOCARBOXYMETHYLDETHIA COENZYME *A
FORMUL      HAX    C23 H39 N8 O18 P3

RESIDUE   HAZ     66
CONECT      O6     1 C25
CONECT      C25    3 O6   O5   C24
CONECT      O5     2 C25  HO5
CONECT      C22    4 C23  C21 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C25  C23 H241 H242
CONECT      C21    3 C22  O4   N3
CONECT      O4     1 C21
CONECT      N3     3 C21  C18  HN3
CONECT      C15    3 C16  C20  N2
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 N3   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N2     3 C15  C14  HN2
CONECT      C14    3 N2   O3   C13
CONECT      O3     1 C14
CONECT      C1     4 C10  C2   H11  H12
CONECT      C10    4 C1   C12  C5   C9
CONECT      C11    4 C8  H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31  H32
CONECT      O2     1 N1
CONECT      C13    4 C14  N1  H131 H132
CONECT      N1     4 C3   O2   C13  C5
CONECT      C5     4 C10  N1   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C11  C7   C9   O1
CONECT      C9     4 C10  C8   O1   H9
CONECT      O1     2 C8   C9
CONECT      HO5    1 O5
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN3    1 N3
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN2    1 N2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
END   
HET    HAZ             66
HETNAM     HAZ 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYC
HETNAM   2 HAZ LOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOY
HETNAM   3 HAZ L}-BUTYRIC ACID
FORMUL      HAZ    C24 H33 N3 O6

RESIDUE   HB1     43
CONECT      O3     1 C4
CONECT      C4     2 O3   RU1
CONECT      C5     3 RU1  C6   C9
CONECT      C6     4 RU1  C5   C7  H6C1
CONECT      C7     4 RU1  C6   C8  H7C1
CONECT      C8     4 RU1  C7   C9  H8C1
CONECT      C9     4 RU1  C5   C8  H9C1
CONECT      N3     3 RU1  C2   C3
CONECT      C2     3 N3   C1   H2
CONECT      N1     4 RU1  C11  C10  H1
CONECT      C11    3 N1   C16  C12
CONECT      C16    3 C11  C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C17    3 C16  C10  C18
CONECT      C10    3 N1   C17  C3
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  O1   N2
CONECT      O1     1 C19
CONECT      C21    3 C18  C20  C22
CONECT      C20    3 C21  N2   O2
CONECT      N2     3 C19  C20  HB
CONECT      O2     1 C20
CONECT      C22    3 C21  C3   C23
CONECT      C3     3 N3   C10  C22
CONECT      C23    3 C22  C1   H23
CONECT      C1     3 C2   C23  HA
CONECT     H6C1    1 C6
CONECT     H7C1    1 C7
CONECT     H8C1    1 C8
CONECT     H9C1    1 C9
CONECT      H2     1 C2
CONECT      H1     1 N1
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HB     1 N2
CONECT      H23    1 C23
CONECT      HA     1 C1
END   
HET    HB1             43
HETNAM     HB1 RUTHENIUM-PYRIDOCARBAZOLE-1
FORMUL      HB1    C23 H13 N3 O3 Ru1

RESIDUE   HBA     15
CONECT      C1'    3 O1'  C1   H1'
CONECT      O1'    1 C1'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C4   HO4
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
END   
HET    HBA             15
HETNAM     HBA P-HYDROXYBENZALDEHYDE
FORMUL      HBA    C7 H6 O2

RESIDUE   HBB     83
CONECT      C1     4 C2   N22  C23  H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     3 C2   C8   C4
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C3   C7   H8
CONECT      C10    4 C11  O9  H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O14  N15
CONECT      C16    4 C20  N15  C17  H16
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    3 C16  O21  N22
CONECT      N26    3 C27  C25  S32
CONECT      C27    4 N26  C28 H271 H272
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C35    3 S32  C36  C40
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   O9
CONECT      O9     2 C10  C6
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C17    4 C16  C19  C18  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O21    1 C20
CONECT      N22    3 C1   C20  H22
CONECT      C23    4 C1   O24  C25  H23
CONECT      O24    2 C23  H24
CONECT      C25    4 N26  C23 H251 H252
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C30  C31  C28  H29
CONECT      S32    4 N26  C35  O33  O34
CONECT      O33    1 S32
CONECT      O34    1 S32
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    HBB             83
HETSYN     HBB N-[2-HYDROXY-2-(8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZA-
HETSYN   2 HBB BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-E
HETSYN   3 HBB THYL]-N-(3-METHYL-BUTYL)-BENZENESULFONAMIDE, INHIBITOR 
HETSYN   4 HBB 3
HETNAM     HBB N-{(2R)-2-HYDROXY-2-[(8S,11S)-8-ISOPROPYL-6,9-DIOXO-2-O
HETNAM   2 HBB XA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN
HETNAM   3 HBB -11-YL]ETHYL}-N-ISOPENTYLBENZENESULFONAMIDE
FORMUL      HBB    C30 H43 N3 O6 S1

RESIDUE   HBC     43
CONECT      C1     3 C2   C6   C14
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C7     4 C8   C11  C13  H71
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C7   C10 H111 H112
CONECT      C12    4 C10  C13  C16  H12
CONECT      C13    4 C7   C12  N1   C14
CONECT      N1     3 C13 HN11 HN12
CONECT      C14    3 C1   C13  O1
CONECT      O1     1 C14
CONECT      C15    3 C16  C20  H15
CONECT      C16    3 C12  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    HBC             43
HETSYN     HBC BICYCLO[2.2.1]HEPTANE
HETNAM     HBC (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHA
HETNAM   2 HBC NONE
FORMUL      HBC    C20 H21 N1 O1

RESIDUE   HBD     17
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C1   O1'  N1'
CONECT      O1'    1 C1'
CONECT      N1'    3 C1' HN'1 HN'2
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N1'
CONECT      HO4    1 O4
END   
HET    HBD             17
HETNAM     HBD 4-HYDROXYBENZAMIDE
FORMUL      HBD    C7 H7 N1 O2

RESIDUE   HBH     81
CONECT      C1     4 C2   N22  C23  H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     3 C2   C8   C4
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C3   C7   H8
CONECT      C10    4 C11  O9  H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O14  N15
CONECT      C16    4 C20  N15  C17  H16
CONECT      C20    3 C16  O21  N22
CONECT      N26    3 C27  C25  S32
CONECT      C27    4 N26  C28 H271 H272
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C35    3 S32  C36  C40
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   O9
CONECT      O9     2 C10  C6
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  O19  N19
CONECT      O19    1 C18
CONECT      N19    3 C18 H191 H192
CONECT      O21    1 C20
CONECT      N22    3 C1   C20  H22
CONECT      C23    4 C1   O24  C25  H23
CONECT      O24    2 C23  H24
CONECT      C25    4 N26  C23 H251 H252
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C30  C31  C28  H29
CONECT      S32    4 N26  C35  O33  O34
CONECT      O33    1 S32
CONECT      O34    1 S32
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H15    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    HBH             81
HETSYN     HBH 2-(11-{2-[BENZENESULFONYL-(3-METHYL-BUTYL)-AMINO]-1-HYD
HETSYN   2 HBH ROXY-ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]H
HETSYN   3 HBH EPTADECA-1(16),13(17),14-TRIEN-8-YL)-ACETAMIDE, INHIBIT
HETSYN   4 HBH OR 2
HETNAM     HBH 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFO
HETNAM   2 HBH NYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2
HETNAM   3 HBH .2]HEPTADECA-1(15),13,16-TRIEN-8-YL]ACETAMIDE
FORMUL      HBH    C29 H40 N4 O7 S1

RESIDUE   HBI     30
CONECT      N1     2 C2   C8A
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     3 N1   N2   N3
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N8     3 C8A  C7   H8
CONECT      C7     4 N8   C6   H71  H72
CONECT      C6     3 C7   N5   C9
CONECT      N5     2 C4A  C6
CONECT      C9     4 C6   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  HO1
CONECT      C11    4 C10 H111 H112 H113
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 N3
CONECT      H8     1 N8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      HO1    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    HBI             30
HETNAM     HBI 7,8-DIHYDROBIOPTERIN
FORMUL      HBI    C9 H13 N5 O3

RESIDUE   HBL     30
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     2 C4A  C6
CONECT      N8     3 C8A  C7   HN8
CONECT      C6     3 N5   C7   C8
CONECT      C7     4 N8   C6  HC71 HC72
CONECT      C8     4 C6   O9   C9   HC8
CONECT      O9     2 C8   HO9
CONECT      C9     4 C8   C10  O10  HC9
CONECT      C10    4 C9  H101 H102 H103
CONECT      O10    2 C9  H10O
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      HN8    1 N8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HO9    1 O9
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H10O    1 O10
END   
HET    HBL             30
HETNAM     HBL 7,8-DIHYDRO-L-BIOPTERIN
FORMUL      HBL    C9 H13 N5 O3

RESIDUE   HBN     37
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C8A  C5
CONECT      C8A    3 C1   C4A  C8
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C8   C6   N1
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4A  C6   H5
CONECT      N1     3 C7   C    HN1
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 N1   CA   O
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      H1     1 C1
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
END   
HET    HBN             37
HETSYN     HBN L-HISTIDINE BETA NAPHTHYLAMIDE
HETNAM     HBN N-(2-NAPHTHYL)HISTIDINAMIDE
FORMUL      HBN    C16 H16 N4 O1

RESIDUE   HBO     24
CONECT      O1A    2 C2B  H1A
CONECT      C3B    3 N3B  C2B  O3B
CONECT      N3B    3 C3B  C4B  OHB
CONECT      C4B    3 N3B  C1B  C5B
CONECT      C1B    3 C4B  O1B  C8B
CONECT      O1B    2 C1B  C2B
CONECT      C2B    4 O1A  C3B  O1B  H2B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C8B    3 C1B  C7B  H8B
CONECT      O3B    1 C3B
CONECT      OHB    2 N3B  HHB
CONECT      C7B    3 C6B  C8B  O7B
CONECT      O7B    2 C7B  C9B
CONECT      C9B    4 O7B H9B3 H9B2 H9B1
CONECT      H1A    1 O1A
CONECT      H2B    1 C2B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H8B    1 C8B
CONECT      HHB    1 OHB
CONECT     H9B3    1 C9B
CONECT     H9B2    1 C9B
CONECT     H9B1    1 C9B
END   
HET    HBO             24
HETNAM     HBO 2,4-DIHYDROXY-7-(METHYLOXY)-2H-1,4-BENZOXAZIN-3(4H)-ONE
FORMUL      HBO    C9 H9 N1 O5

RESIDUE   HBP     51
CONECT      C1     4 N2   C2   H1A  H1B
CONECT      C5     4 C2   C8   H6   H7
CONECT      O10    2 N9  H10A
CONECT      N9     2 O10  C8A
CONECT      C8A    3 N9   C7   H8
CONECT      C7     3 C8A  C6   N2
CONECT      C6     3 C7   C5A  H6A
CONECT      C4     3 C3   C5A  H4A
CONECT      C3     3 C4   N2   H3A
CONECT      N2     3 C1   C7   C3
CONECT      C2     4 C1   C5   H4   H3
CONECT      C5A    3 C6   C4   H5
CONECT      C8     4 C5   C11  H10  H9
CONECT      C11    4 C8   C14  H12  H13
CONECT      C14    4 C11  C17  H15  H16
CONECT      C17    4 C14  N20  H18  H19
CONECT      N20    3 C17  C21  C25
CONECT      C21    3 N20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 N20  C24  C26
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 C26  O28
CONECT      O28    2 N27  H28
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT     H10A    1 O10
CONECT      H8     1 C8A
CONECT      H6A    1 C6
CONECT      H4A    1 C4
CONECT      H3A    1 C3
CONECT      H4     1 C2
CONECT      H3     1 C2
CONECT      H5     1 C5A
CONECT      H10    1 C8
CONECT      H9     1 C8
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 O28
END   
HET    HBP             51
HETNAM     HBP 1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME
FORMUL      HBP    C19 H26 N4 O2 2+

RESIDUE   HBQ     37
CONECT      C1     3 C2   N2   O1
CONECT      C2     4 C1   C9   N1   H2
CONECT      C3     3 C4   C8   N1
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   F1
CONECT      C8     3 C3   C7   H8
CONECT      C9     4 C2   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 N1   O2   O3
CONECT      C12    4 C13  C14  O2   H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      F1     1 C7
CONECT      N1     3 C2   C3   C11
CONECT      N2     3 C1   C4   HN2
CONECT      O1     1 C1
CONECT      O2     2 C11  C12
CONECT      O3     1 C11
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN2    1 N2
END   
HET    HBQ             37
HETNAM     HBQ ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOX
HETNAM   2 HBQ ALINE-1(2H)-CARBOXYLATE
FORMUL      HBQ    C14 H17 F1 N2 O3

RESIDUE   HBR     14
CONECT      C4     4 C3   H41  H42  H43
CONECT      C3     4 C4   O7   C2   H3
CONECT      O7     2 C3   HO7
CONECT      C2     3 C3   C1   O2
CONECT      C1     4 C2   H11  H12  H13
CONECT      O2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H3     1 C3
CONECT      HO7    1 O7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    HBR             14
HETNAM     HBR R,3-HYDROXYBUTAN-2-ONE
FORMUL      HBR    C4 H8 O2

RESIDUE   HBS     14
CONECT      C4     4 C3   H41  H42  H43
CONECT      C3     4 C4   O7   C2   H3
CONECT      O7     2 C3   HO7
CONECT      C2     3 C3   C1   O2
CONECT      C1     4 C2   H11  H12  H13
CONECT      O2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H3     1 C3
CONECT      HO7    1 O7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    HBS             14
HETNAM     HBS S,3-HYDROXYBUTAN-2-ONE
FORMUL      HBS    C4 H8 O2

RESIDUE   HBU     20
CONECT      O1     2 C2  HO11
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5  HC41 HC42
CONECT      C5     3 C4   O8   C9
CONECT      O8     1 C5
CONECT      C9     4 C5   P10 HC91 HC92
CONECT      P10    4 C9   O13  O14  C15
CONECT      O13    1 P10
CONECT      O14    2 P10 H141
CONECT      C15    4 P10 H151 H152 H153
CONECT     HO11    1 O1
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC91    1 C9
CONECT     HC92    1 C9
xxCONECT     H141    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    HBU             20
HETNAM     HBU 4-[HYDROXY-[METHYL-PHOSPHINOYL]]-3-OXO-BUTANOIC ACID
FORMUL      HBU    C5 H9 O5 P1

RESIDUE   HBY     42
CONECT      C1     4 C2   C13  N1   H1
CONECT      C2     3 C1   N2   S1
CONECT      C3     3 C4   C8   N2
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 N1   O1   O2
CONECT      C10    4 C12  C11  O2   H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
CONECT      C13    4 C1   S2  H131 H132
CONECT      C14    4 S2  H141 H142 H143
CONECT      C15    4 O3  H151 H152 H153
CONECT      N1     3 C1   C4   C9
CONECT      N2     3 C2   C3   HN2
CONECT      O1     1 C9
CONECT      O2     2 C9   C10
CONECT      O3     2 C6   C15
CONECT      S1     1 C2
CONECT      S2     2 C13  C14
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN2    1 N2
END   
HET    HBY             42
HETSYN     HBY HBY 097
HETNAM     HBY (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3
HETNAM   2 HBY ,4-DIHYDROQUINOXALIN-2(1H)-THIONE
FORMUL      HBY    C15 H20 N2 O3 S2

RESIDUE   HC0     24
CONECT      S1     2 FE1  FE2
CONECT      S2     2 FE1  FE2
CONECT      O1     3 FE1 HO11 HO12
CONECT      O8     1 C8
CONECT      O3     1 C3
CONECT      O4     1 C4
CONECT      O5     1 C5
CONECT      O6     1 C6
CONECT      O7     1 C7
CONECT      C3     3 FE1  O3   H33
CONECT      C4     3 FE1  O4   H44
CONECT      C5     3 FE1  FE2  O5
CONECT      C6     3 FE2  O6   H66
CONECT      C7     3 FE2  O7   H77
CONECT      C8     3 FE2  O8   H88
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT      H33    1 C3
CONECT      H44    1 C4
CONECT      H66    1 C6
CONECT      H77    1 C7
CONECT      H88    1 C8
END   
HET    HC0             24
HETNAM     HC0 2 IRON/2 SULFUR/6 CARBONYL/1 WATER INORGANIC CLUSTER
FORMUL      HC0    C6 H7 Fe2 O7 S2

RESIDUE   HC1     24
CONECT      S1     2 FE1  FE2
CONECT      S2     2 FE1  FE2
CONECT      O1     3 FE1 HO11 HO12
CONECT      O2     3 FE2 HO21 HO22
CONECT      O3     1 C3
CONECT      O4     1 C4
CONECT      O5     1 C5
CONECT      O6     1 C6
CONECT      O7     1 C7
CONECT      C3     3 FE1  O3   H33
CONECT      C4     3 FE1  O4   H44
CONECT      C5     3 FE1  FE2  O5
CONECT      C6     3 FE2  O6   H66
CONECT      C7     3 FE2  O7   H77
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT      H33    1 C3
CONECT      H44    1 C4
CONECT      H66    1 C6
CONECT      H77    1 C7
END   
HET    HC1             24
HETNAM     HC1 2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER
FORMUL      HC1    C5 H8 Fe2 O7 S2

RESIDUE   HC2     75
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  O2
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O1     2 C3   HO1
CONECT      O2     2 C20  HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    HC2             75
HETSYN     HC2 (3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL
HETNAM     HC2 20-HYDROXYCHOLESTEROL
FORMUL      HC2    C27 H46 O2

RESIDUE   HC3     75
CONECT      C18    4 C13 H181 H182 H183
CONECT      C13    4 C18  C12  C14  C17
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    4 C9   C19  C1   C5
CONECT      C19    4 C10 H191 H192 H193
CONECT      C1     4 C10  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O1   C4   H3
CONECT      O1     2 C3   HO1
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C9   C7   C14  H8
CONECT      C14    4 C13  C8   C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  O2
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O2     2 C25  HO2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO2    1 O2
END   
HET    HC3             75
HETSYN     HC3 (3BETA)-CHOLEST-5-ENE-3,25-DIOL
HETNAM     HC3 25-HYDROXYCHOLESTEROL
FORMUL      HC3    C27 H46 O2

RESIDUE   HC4     20
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C1'  H3
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O4'    2 C4' HO4'
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HO4'    1 O4'
END   
HET    HC4             20
HETSYN     HC4 PARA-COUMARIC ACID
HETNAM     HC4 4'-HYDROXYCINNAMIC ACID
FORMUL      HC4    C9 H8 O3

RESIDUE   HC5     44
CONECT      CAC    4 CAD HAC1 HAC2 HAC3
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    3 CAG  OAI  OAK
CONECT      OAI    1 CAH
CONECT      OAK    2 CAH  CAP
CONECT      CAP    4 OAK  CAQ  CAO  HAP
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    3 CAQ  OAL  OAS
CONECT      OAL    2 CAR HOAL
CONECT      OAS    1 CAR
CONECT      CAO    4 CAP  NAN HAO1 HAO2
CONECT      NAN    4 CAO  CAT  CAJ  CAM
CONECT      CAT    4 NAN HAT1 HAT2 HAT3
CONECT      CAJ    4 NAN HAJ1 HAJ2 HAJ3
CONECT      CAM    4 NAN HAM1 HAM2 HAM3
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAP    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
xxCONECT     HOAL    1 OAL
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAM3    1 CAM
END   
HET    HC5             44
HETSYN     HC5 HEXANOYLCARNITINE
HETNAM     HC5 (R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-A
HETNAM   2 HC5 MINIUM
FORMUL      HC5    C13 H26 N1 O4 1+

RESIDUE   HCA     24
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C7   O7
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   O3   O4
CONECT      C7     3 C3   O5   O6
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C6
CONECT      O4     2 C6   HO4
CONECT      O5     1 C7
CONECT      O6     2 C7   HO6
CONECT      O7     2 C3   HO7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO7    1 O7
END   
HET    HCA             24
HETNAM     HCA 3-HYDROXY-3-CARBOXY-ADIPIC ACID
FORMUL      HCA    C7 H10 O7

RESIDUE   HCC     31
CONECT      C1     3 C2   C6   O19
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O17
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C11  H9
CONECT      O10    2 C5   H10
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    1 C7
CONECT      O18    2 C14  H18
CONECT      O19    2 C1   H19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 O10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 O18
CONECT      H19    1 O19
END   
HET    HCC             31
HETNAM     HCC 2',4,4'-TRIHYDROXYCHALCONE
FORMUL      HCC    C15 H12 O4

RESIDUE   HCG     40
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  HS
CONECT      O18    1 C13
CONECT      O19    2 C1   H19
CONECT      O20    1 C1
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  H30  HC1
CONECT      C31    3 C30  O42  O43
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HS     1 S17
CONECT      H19    1 O19
CONECT      H29    1 N29
CONECT      H30    1 C30
xxCONECT      H43    1 O43
CONECT      HC1    1 C30
END   
HET    HCG             40
HETNAM     HCG DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE
FORMUL      HCG    C11 H19 N3 O6 S1

RESIDUE   HCI     21
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    HCI             21
HETSYN     HCI 3PP; 3-PHENYLPROPIONIC ACID
HETNAM     HCI HYDROCINNAMIC ACID
FORMUL      HCI    C9 H10 O2

RESIDUE   HCO     78
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C1D  C4D
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    4 C2B  C4B  CAB H3B3
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  OAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      OAB    2 CAB  HO1
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    4 C2C  C4C  CAC H3C3
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     H3B3    1 C3B
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     H3C3    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
CONECT      HO1    1 OAB
END   
HET    HCO             78
HETNAM     HCO 2-ACETYL-PROTOPORPHYRIN IX
FORMUL      HCO    C34 H34 Fe1 N4 O5

RESIDUE   HCP     45
CONECT      C3     3 C2   C4   O1
CONECT      C2     3 C3   N1   C2A
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   HC6
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   N2   HC4
CONECT      N2     2 C4A  C
CONECT      C      4 N2   CA1  CA2  P2
CONECT      CA1    4 C    CB1 HA11 HA12
CONECT      CB1    4 CA1  CB2 HB11 HB12
CONECT      CB2    4 CB1  CA2 HB21 HB22
CONECT      CA2    4 C    CB2 HA21 HA22
CONECT      P2     4 C    O6   O7   O8
CONECT      O6     2 P2   HO6
CONECT      O7     1 P2
CONECT      O8     2 P2   HO8
CONECT      O1     2 C3   HO1
CONECT      C2A    4 C2  HC21 HC22 HC23
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5   O2  HC51 HC52
CONECT      O2     2 C5A  P1
CONECT      P1     4 O2   O5   O3   O4
CONECT      O5     1 P1
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      HC6    1 C6
CONECT      HC4    1 C4A
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
xxCONECT      HO6    1 O6
xxCONECT      HO8    1 O8
CONECT      HO1    1 O1
CONECT     HC21    1 C2A
CONECT     HC22    1 C2A
CONECT     HC23    1 C2A
CONECT     HC51    1 C5A
CONECT     HC52    1 C5A
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
END   
HET    HCP             45
HETNAM     HCP 1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PY
HETNAM   2 HCP RIDIN-4-YL}METHYLENE)AMINO]CYCLOPENTYLPHOSPHONIC ACID
FORMUL      HCP    C13 H20 N2 O8 P2

RESIDUE   HCR     75
CONECT      C18    4 C13 H181 H182 H183
CONECT      C13    4 C18  C12  C14  C17
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    4 C9   C19  C1   C5
CONECT      C19    4 C10 H191 H192 H193
CONECT      C1     4 C10  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O1   C4   H3
CONECT      O1     2 C3   HO1
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   O2   C8   H7
CONECT      O2     2 C7   HO2
CONECT      C8     4 C9   C7   C14  H8
CONECT      C14    4 C13  C8   C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C27  C26  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO2    1 O2
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    HCR             75
HETSYN     HCR (3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL
HETNAM     HCR 7-HYDROXYCHOLESTEROL
FORMUL      HCR    C27 H46 O2

RESIDUE   HCS     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   HD
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C   HOT1
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD     1 SD
CONECT     HOT1    1 OXT
END   
HET    HCS             17
HETNAM     HCS 2-AMINO-4-MERCAPTO-BUTYRIC ACID
FORMUL      HCS    C4 H9 N1 O2 S1

RESIDUE   HCX     25
CONECT      P      4 O1P  O2P  O5'  HP1
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C4     4 C7   C4'  C1'  H4
CONECT      C7     4 C4   C1'  H71  H72
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C4   C5'  C3'  H4'
CONECT      C1'    4 C4   C7   C2'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H1
CONECT      O3'    2 C3'  H3'
xxCONECT      H2P    1 O2P
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 C3'
CONECT      H3'    1 O3'
CONECT      HP1    1 P
END   
HET    HCX             25
HETNAM     HCX (SOUTH) BICYCLO[3.1.0]HEXANE
FORMUL      HCX    C7 H13 O4 P1

RESIDUE   HDA     13
CONECT      NA     3 C    OB   CB
CONECT      C      3 NA   O    HC
CONECT      O      1 C
CONECT      OB     2 NA   HOB
CONECT      CB     4 NA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HOD
CONECT      HC     1 C
CONECT      HOB    1 OB
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOD    1 OD2
END   
HET    HDA             13
HETNAM     HDA HADACIDIN
FORMUL      HDA    C3 H5 N1 O4

RESIDUE   HDB     34
CONECT      C01    3 C02  C06  C07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  B
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    4 C01  N09 H071 H072
CONECT      B      3 C04  O13  O14
CONECT      N09    3 C07  C10  H09
CONECT      C10    3 N09  N11  N12
CONECT      N11    3 C10 H111 H112
CONECT      N12    2 C10  H12
CONECT      O13    2 B    C15
CONECT      O14    2 B    C16
CONECT      C15    4 O13  C16  C17  H15
CONECT      C16    4 O14  C15 H161 H162
CONECT      C17    4 C15  O18 H171 H172
CONECT      O18    2 C17  H18
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H09    1 N09
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 O18
END   
HET    HDB             34
HETNAM     HDB (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BEN
HETNAM   2 HDB ZYL)GUANIDINE
FORMUL      HDB    C11 H16 B1 N3 O3

RESIDUE   HDC    114
CONECT      OAP    2 CAP  H10
CONECT      CAP    4 OAP  C9P  CBP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1'
CONECT      C1'    3 S1P  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O2'  C4'  H3'
CONECT      O2'    2 C3'  H2'
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  C10 H9'1 H9'2
CONECT      C10    4 C9' H101 H102 H103
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CCP    4 CBP  O6A H121 H122
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B  H11  H12
CONECT      C4B    4 C5B  O4B  C3B  H4'
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H1'
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C2B    4 C1B  O2B  C3B  H3
CONECT      O2B    2 C2B  H4
CONECT      C3B    4 C4B  C2B  O3B  H5
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O9A  O8A  O7A
CONECT      O9A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O7A    2 P3B  HO7
CONECT      H10    1 OAP
CONECT      H1     1 CAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H2'    1 O2'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H121    1 CCP
CONECT     H122    1 CCP
xxCONECT      HO5    1 O5A
xxCONECT      HO2    1 O2A
CONECT      H11    1 C5B
CONECT      H12    1 C5B
CONECT      H4'    1 C4B
CONECT      H1'    1 C1B
CONECT      H8     1 C8A
CONECT      H2     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H3     1 C2B
CONECT      H4     1 O2B
CONECT      H5     1 C3B
xxCONECT      HO8    1 O8A
xxCONECT      HO7    1 O7A
END   
HET    HDC            114
HETSYN     HDC 3R-HYDROXYDECANOYL-COA
HETNAM     HDC 3R-HYDROXYDECANOYL-COENZYME A
FORMUL      HDC    C31 H54 N7 O18 P3 S1

RESIDUE   HDD     76
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    4 C1D  C3D  CMD  OND
CONECT      C3D    4 C2D  C4D  CAD  O1D
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 C3D  CGD
CONECT      O2D    1 CGD
CONECT      OND    2 C2D  HND
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      HND    1 OND
END   
HET    HDD             76
HETSYN     HDD HEME
HETNAM     HDD CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE
FORMUL      HDD    C34 H32 Fe1 N4 O5

RESIDUE   HDF     43
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C10
CONECT      C5     3 C4A  C5A  H5
CONECT      C5A    3 C5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    HDF             43
HETNAM     HDF 8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZ
HETNAM   2 HDF AISOALLOXAZINE
FORMUL      HDF    C16 H17 N3 O7

RESIDUE   HDI     30
CONECT      C12    4 O4  H121 H122 H123
CONECT      C11    3 O3   O4   C10
CONECT      O3     1 C11
CONECT      O4     2 C12  C11
CONECT      C10    4 C11  C9  H101 H102
CONECT      N1     2 O2   C7
CONECT      O2     2 N1   C9
CONECT      C9     4 C10  O2   C8   HC9
CONECT      C8     4 C9   C7  HC81 HC82
CONECT      C7     3 N1   C8   C6
CONECT      O1     2 C3   HO1
CONECT      C5     3 C6   C4   HC5
CONECT      C6     3 C7   C5   C1
CONECT      C1     3 C6   C2   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 O1   C2   C4
CONECT      C4     3 C5   C3   HC4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HC9    1 C9
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT      HO1    1 O1
CONECT      HC5    1 C5
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC4    1 C4
END   
HET    HDI             30
HETNAM     HDI 3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID
HETNAM   2 HDI  METHYL ESTER
FORMUL      HDI    C12 H13 N1 O4

RESIDUE   HDM     81
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 NA   C2A  CHA
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HP71 HP72
CONECT      CBA    4 CAA  CGA HP73 HP74
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  CSA
CONECT      CSA    4 O2A HSA1 HSA2 HSA3
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A HM81 HM82 HM83
CONECT      C4A    3 NA   C3A  CHB
CONECT      CHB    3 C4A  C1B  HDM
CONECT      C1B    3 CHB  NB   C2B
CONECT      NB     3 FE   C1B  C4B
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HM11 HM12 HM13
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    3 C3B  CBB HV2A
CONECT      CBB    3 CAB HV2C HV2T
CONECT      C4B    3 NB   C3B  CHC
CONECT      CHC    3 C4B  C1C  HAM
CONECT      C1C    3 CHC  NC   C2C
CONECT      NC     3 FE   C1C  C4C
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HM31 HM32 HM33
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    3 C3C  CBC HV4A
CONECT      CBC    3 CAC HV4C HV4T
CONECT      C4C    3 NC   C3C  CHD
CONECT      CHD    3 C4C  C1D  HBM
CONECT      C1D    3 CHD  ND   C2D
CONECT      ND     3 FE   C1D  C4D
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HM51 HM52 HM53
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 ND   C3D  CHA
CONECT      CHA    3 C1A  C4D  HGM
CONECT      CAD    4 C3D  CBD HP61 HP62
CONECT      CBD    4 CAD  CGD HP63 HP64
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CSD
CONECT      CSD    4 O2D HSD1 HSD2 HSD3
CONECT     HP71    1 CAA
CONECT     HP72    1 CAA
CONECT     HP73    1 CBA
CONECT     HP74    1 CBA
CONECT     HSA1    1 CSA
CONECT     HSA2    1 CSA
CONECT     HSA3    1 CSA
CONECT     HM81    1 CMA
CONECT     HM82    1 CMA
CONECT     HM83    1 CMA
CONECT      HDM    1 CHB
CONECT     HM11    1 CMB
CONECT     HM12    1 CMB
CONECT     HM13    1 CMB
CONECT     HV2A    1 CAB
CONECT     HV2C    1 CBB
CONECT     HV2T    1 CBB
CONECT      HAM    1 CHC
CONECT     HM31    1 CMC
CONECT     HM32    1 CMC
CONECT     HM33    1 CMC
CONECT     HV4A    1 CAC
CONECT     HV4C    1 CBC
CONECT     HV4T    1 CBC
CONECT      HBM    1 CHD
CONECT     HM51    1 CMD
CONECT     HM52    1 CMD
CONECT     HM53    1 CMD
CONECT      HGM    1 CHA
CONECT     HP61    1 CAD
CONECT     HP62    1 CAD
CONECT     HP63    1 CBD
CONECT     HP64    1 CBD
CONECT     HSD1    1 CSD
CONECT     HSD2    1 CSD
CONECT     HSD3    1 CSD
END   
HET    HDM             81
HETNAM     HDM DIMETHYL PROPIONATE ESTER HEME
FORMUL      HDM    C36 H36 Fe1 N4 O4

RESIDUE   HDN      7
CONECT      N1     2 N2   HN1
CONECT      N2     2 N1   C1
CONECT      C1     4 N2   H11  H12  H13
CONECT      HN1    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    HDN              7
HETNAM     HDN METHYLHYDRAZINE
FORMUL      HDN    C1 H4 N2

RESIDUE   HDP     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5B
CONECT      C5B    4 O5'  C4' H5'1 H5''
CONECT      C4'    4 C5B  C3'  C5'  H4'
CONECT      C1'    4 N1   C2'  C6'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     H5'1    1 C5B
CONECT     H5''    1 C5B
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
xxCONECT     HOP3    1 OP3
END   
HET    HDP             39
HETNAM     HDP [(1S,6S)-6-HYDROXY-4-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYR
HETNAM   2 HDP IMIDIN-1(2H)-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PH
HETNAM   3 HDP OSPHATE
FORMUL      HDP    C12 H17 N2 O7 P1

RESIDUE   HDS     54
CONECT      C1     4 C2   S1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      S1     4 C1   O1S  O2S  O3S
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O3S    2 S1  HOS3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     HOS3    1 O3S
END   
HET    HDS             54
HETNAM     HDS 1-HEXADECANOSULFONIC ACID
FORMUL      HDS    C16 H34 O3 S1

RESIDUE   HDT     40
CONECT      C22    3 C17  C21  H22
CONECT      N1     3 C2   C6   C9
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   C5   N7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   N15
CONECT      C9     3 N1   C10  C8
CONECT      C8     3 C9   N7   H8
CONECT      C12    3 C11  N13  H12
CONECT      C17    3 C22  C18  N16
CONECT      C14    3 N15  N16  N13
CONECT      N15    2 C10  C14
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  S23  C21
CONECT      O26    1 S23
CONECT      S23    4 C20  O26  O25  N24
CONECT      O25    1 S23
CONECT      N24    3 S23 H241 H242
CONECT      C21    3 C22  C20  H21
CONECT      N16    3 C17  C14  H16
CONECT      N13    2 C12  C14
CONECT      N7     2 C6   C8
CONECT      H22    1 C22
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H21    1 C21
CONECT      H16    1 N16
END   
HET    HDT             40
HETNAM     HDT 4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]BE
HETNAM   2 HDT NZENESULFONAMIDE
FORMUL      HDT    C17 H14 N6 O2 S1

RESIDUE   HDU     33
CONECT      O20    1 C18
CONECT      C18    3 O20  C19  N17
CONECT      C19    4 C18 H191 H192 H193
CONECT      N17    3 C18  C15  H17
CONECT      C15    3 N17  N16  N14
CONECT      N16    2 C15  C11
CONECT      N14    2 C15  C13
CONECT      C13    3 N14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 N16  C12  C7
CONECT      C7     3 C11  N6   C9
CONECT      N6     3 C7   C5   C1
CONECT      C5     3 N6   N8   C4
CONECT      N8     2 C5   C9
CONECT      C9     3 C7   N8   C10
CONECT      C10    4 C9  H101 H102 H103
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 N6   C2   H1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H17    1 N17
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    HDU             33
HETNAM     HDU N-[4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-2-PYRIMIDINYL
HETNAM   2 HDU ]ACETAMIDE
FORMUL      HDU    C14 H13 N5 O1

RESIDUE   HDY     57
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     3 C10  N8   C7
CONECT      N8     2 C9   C5
CONECT      C5     3 N8   C4   N6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      N6     3 C5   C1   C7
CONECT      C1     3 C2   N6   H1
CONECT      C7     3 C9   N6   C11
CONECT      C11    3 C7   C12  N16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      N16    2 C11  C15
CONECT      C15    3 N14  N16  N17
CONECT      N17    3 C15  C18  H17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  O24
CONECT      O24    2 C21  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25  O31  C27  H26
CONECT      O31    2 C26  H31
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C30  C29
CONECT      C30    4 N28 H301 H302 H303
CONECT      C29    4 N28 H291 H292 H293
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H31    1 O31
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    HDY             57
HETNAM     HDY 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRID
HETNAM   2 HDY IN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL
FORMUL      HDY    C23 H26 N6 O2

RESIDUE   HDZ      2
CONECT      N6A    1 N6B
CONECT      N6B    1 N6A
END   
HET    HDZ              2
HETNAM     HDZ NITROGEN MOLECULE
FORMUL      HDZ    N2

RESIDUE   HE1     29
CONECT      P1     4 O1   O2   O3   C1
CONECT      O1     2 P1   HO1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      C1     3 P1   C2   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     4 C4   S1   H31  H32
CONECT      C4     4 C2   C3   H41  H42
CONECT      S1     2 C3   C8
CONECT      OH     2 C7   HO7
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 OH   C6   C8
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO7    1 OH
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    HE1             29
HETNAM     HE1 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID
FORMUL      HE1    C10 H13 O4 P1 S1

RESIDUE   HE2     21
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    4 CAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  CAG HAE1 HAE2
CONECT      CAG    4 CAE  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    HE2             21
HETNAM     HE2 HEXAN-1-OL
FORMUL      HE2    C6 H14 O1

RESIDUE   HE3     51
CONECT      C9     4 C8   H91  H92  H93
CONECT      C8     4 C9   O9   C2   H8
CONECT      O9     2 C8   HO9
CONECT      C2     4 C8   N4'  N3   S1
CONECT      N4'    3 C2   C4'  H4'
CONECT      C4'    3 N4'  N3'  C5'
CONECT      N3'    2 C4'  C2'
CONECT      C2'    3 N3'  CM2  N1'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C2   C7'  C4
CONECT      C4     3 N3   CM4  C5
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C5     3 C4   C6   S1
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O2A  O3A  O1A
CONECT      O2A    2 PA   H2A
CONECT      O3A    1 PA
CONECT      O1A    2 PA   PB
CONECT      PB     4 O1A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    2 PB   H2B
CONECT      O3B    1 PB
CONECT      S1     2 C2   C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H8     1 C8
CONECT      HO9    1 O9
CONECT      H4'    1 N4'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
xxCONECT      H2B    1 O2B
END   
HET    HE3             51
HETSYN     HE3 2-{(9AS)-9A-[(1S)-1-HYDROXYETHYL]-2,7-DIMETHYL-9A,10-DI
HETSYN   2 HE3 HYDRO-5H-PYRIMIDO[4,5-D][1,3]THIAZOLO[3,2-A]PYRIMIDIN-8
HETSYN   3 HE3 -YL}ETHYL TRIHYDROGEN DIPHOSPHATE
HETNAM     HE3 2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE
FORMUL      HE3    C14 H22 N4 O8 P2 S1

RESIDUE   HE4     24
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    4 CAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  CAG HAE1 HAE2
CONECT      CAG    4 CAE  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAF HAH1 HAH2
CONECT      CAF    4 CAH  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    HE4             24
HETNAM     HE4 HEPTAN-1-OL
FORMUL      HE4    C7 H16 O1

RESIDUE   HE5     75
CONECT      O1A    1 CGA
CONECT      CGA    3 O1A  O2A  CBA
CONECT      O2A    2 CGA  C40
CONECT      C40    4 O2A H401 H402 H403
CONECT      CBA    4 CGA  CAA HBA1 HBA2
CONECT      CAA    4 CBA  C2A HAA1 HAA2
CONECT      C2A    3 CAA  C1A  C3A
CONECT      C1A    3 C2A  CHA  NA
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C1A  C4A  ZN
CONECT      CHB    3 C4A  C1B  HHB
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  CAB  C4B  H3B
CONECT      CAB    4 C3B HAB1 HAB2 HAB3
CONECT      NB     3 C1B  ZN   C4B
CONECT      ZN     4 NA   NB   ND   NC
CONECT      ND     3 ZN   C4D  C1D
CONECT      C4D    3 CHA  ND   C3D
CONECT      C4B    3 C3B  NB   CHC
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    4 C3C HAC1 HAC2 HAC3
CONECT      NC     3 ZN   C1C  C4C
CONECT      C4C    3 C3C  NC   CHD
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1D    3 ND   CHD  C2D
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  C41
CONECT      C41    4 O2D H411 H412 H413
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HHA    1 CHA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      HHB    1 CHB
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      H3B    1 C3B
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HHC    1 CHC
CONECT      H2C    1 C2C
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HHD    1 CHD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    HE5             75
HETSYN     HE5 ZND-DME
HETNAM     HE5 ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER
FORMUL      HE5    C32 H34 N4 O4 Zn1

RESIDUE   HE6     61
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4B  HHA
CONECT      C4D    3 ND   CHC  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4C  HHB
CONECT      C4A    3 NA   CHD  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C4D  C1C  HHC
CONECT      C4B    3 NB   CHA  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C4A  C1D  HHD
CONECT      C4C    3 NC   CHB  C3C
CONECT      C2A    3 C1A  CMA  C3A
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      C3A    3 C4A  C2A  CAA
CONECT      CAA    3 C3A  O1A  O2A
CONECT      O1A    1 CAA
CONECT      O2A    2 CAA  H2A
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CNB
CONECT      CNB    4 C3B HNB1 HNB2 HNB3
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CNC
CONECT      CNC    4 C3C HNC1 HNC2 HNC3
CONECT      C2D    3 C1D  C3D  CAD
CONECT      CMD    4 C3D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CMD
CONECT      CAD    3 C2D  O1D  O2D
CONECT      O1D    1 CAD
CONECT      O2D    2 CAD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HNB1    1 CNB
CONECT     HNB2    1 CNB
CONECT     HNB3    1 CNB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HNC1    1 CNC
CONECT     HNC2    1 CNC
CONECT     HNC3    1 CNC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
xxCONECT      H2D    1 O2D
END   
HET    HE6             61
HETNAM     HE6 6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN
FORMUL      HE6    C28 H24 Fe1 N4 O4

RESIDUE   HEA    116
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    3 C3A  OMA  HMA
CONECT      OMA    1 CMA
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  C11
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      C11    4 C3B  O11  C12  H11
CONECT      O11    2 C11  HO1
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C26
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C27
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    4 C15 H261 H262 H263
CONECT      C27    4 C19 H271 H272 H273
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
CONECT      H11    1 C11
CONECT      HO1    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    HEA            116
HETNAM     HEA HEME-A
FORMUL      HEA    C49 H56 Fe1 N4 O6

RESIDUE   HEB     77
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB  HAB HAB2
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    HEB             77
HETSYN     HEB HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CO
HETSYN   2 HEB NTAINING FE)
HETNAM     HEB HEME B/C
FORMUL      HEB    C34 H34 Fe1 N4 O4

RESIDUE   HEC     77
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    HEC             77
HETNAM     HEC HEME C
FORMUL      HEC    C34 H34 Fe1 N4 O4

RESIDUE   HED     18
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   S3   H21  H22
CONECT      S3     2 C2   S4
CONECT      S4     2 S3   C5
CONECT      C5     4 S4   C6   H51  H52
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    HED             18
HETNAM     HED 2-HYDROXYETHYL DISULFIDE
FORMUL      HED    C4 H10 O2 S2

RESIDUE   HEE     31
CONECT      C1     4 C2   P    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    C1'
CONECT      O3P    2 P   HOP3
CONECT      C1'    4 O2P  C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
xxCONECT     HOP3    1 O3P
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    HEE             31
HETNAM     HEE N-HEXYLPHOSPHONATE ETHYL ESTER
FORMUL      HEE    C8 H19 O3 P1

RESIDUE   HEF     37
CONECT      N1     3 C2   C6   CM
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 N1   C5   S'
CONECT      CM5    4 C5  HM51 HM52 HM53
CONECT      CM     4 N1   OM   HM1  HM2
CONECT      OM     2 CM   CE1
CONECT      CE1    4 OM   CE2 HE11 HE12
CONECT      CE2    4 CE1  OE  HE21 HE22
CONECT      OE     2 CE2  HOE
CONECT      S'     2 C6   C1'
CONECT      C1'    3 S'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HN3    1 N3
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT      HOE    1 OE
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    HEF             37
HETNAM     HEF 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE
FORMUL      HEF    C14 H16 N2 O4 S1

RESIDUE   HEG     75
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    HEG             75
HETNAM     HEG PROTOPORPHYRIN IX CONTAINING MG
FORMUL      HEG    C34 H32 Mg1 N4 O4 2+

RESIDUE   HEH    106
CONECT      CCB    3 O1   C4A  CCA
CONECT      O1     2 CCB  C2
CONECT      C2     3 O1   C3   C14
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 CCB  C4   C5
CONECT      C5     3 C4A  C13  C6
CONECT      C13    4 C5  HMA1 HMA2 HMA3
CONECT      C6     3 C5   C6A  H6
CONECT      C6A    3 C6   C7   CCA
CONECT      C7     3 C6A  O7C  C7A
CONECT      O7C    1 C7
CONECT      C7A    3 C7   C8   CBA
CONECT      C8     3 C7A  C9   C6E
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C6F
CONECT      C11    3 C10  O11  CBA
CONECT      O11    2 C11 H11D
CONECT      CBA    3 C7A  C11  C12
CONECT      CCA    3 CCB  C6A  C12
CONECT      C12    3 CBA  CCA  OCC
CONECT      OCC    1 C12
CONECT      C6E    4 C8   O1E  C5E HE6'
CONECT      O1E    2 C6E  C2E
CONECT      C2E    4 O1E  C1X  C3E HE2'
CONECT      C1X    4 C2E HM11 HM12 HM13
CONECT      C3E    4 C2E  O3E  C4E HE3'
CONECT      O3E    2 C3E  H3E
CONECT      C4E    4 C3E  N4E  C5E HE4'
CONECT      N4E    4 C4E  C2X  C3X  HNE
CONECT      C2X    4 N4E HG21 HG22 HG23
CONECT      C3X    4 N4E HG31 HG32 HG33
CONECT      C5E    4 C6E  C4E  H5E HE5'
CONECT      C6F    4 C10  O1F  C5F HF6'
CONECT      O1F    2 C6F  C2F
CONECT      C2F    4 O1F  C1A  C3F HF2'
CONECT      C1A    4 C2F HM71 HM72 HM73
CONECT      C3F    4 C2F  O3F  C4F HF3'
CONECT      O3F    2 C3F  H3F
CONECT      C4F    4 C3F  N4F  C1C  C5F
CONECT      N4F    4 C4F  C5X  C1B  HNF
CONECT      C5X    4 N4F HK51 HK52 HK53
CONECT      C1B    4 N4F HK61 HK62 HK63
CONECT      C1C    4 C4F HM41 HM42 HM43
CONECT      C5F    4 C6F  C4F  H5F HF5'
CONECT      C14    4 C2   O14  C15  C16
CONECT      O14    2 C14  C16
CONECT      C15    4 C14 HMB1 HMB2 HMB3
CONECT      C16    4 C14  O14  C17  H16
CONECT      C17    4 C16  O17  C18  H17
CONECT      O17    2 C17  C18
CONECT      C18    4 C17  O17  C19  H18
CONECT      C19    4 C18 HMC1 HMC2 HMC3
CONECT      H3     1 C3
CONECT     HMA1    1 C13
CONECT     HMA2    1 C13
CONECT     HMA3    1 C13
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H11D    1 O11
CONECT     HE6'    1 C6E
CONECT     HE2'    1 C2E
CONECT     HM11    1 C1X
CONECT     HM12    1 C1X
CONECT     HM13    1 C1X
CONECT     HE3'    1 C3E
CONECT      H3E    1 O3E
CONECT     HE4'    1 C4E
CONECT      HNE    1 N4E
CONECT     HG21    1 C2X
CONECT     HG22    1 C2X
CONECT     HG23    1 C2X
CONECT     HG31    1 C3X
CONECT     HG32    1 C3X
CONECT     HG33    1 C3X
CONECT      H5E    1 C5E
CONECT     HE5'    1 C5E
CONECT     HF6'    1 C6F
CONECT     HF2'    1 C2F
CONECT     HM71    1 C1A
CONECT     HM72    1 C1A
CONECT     HM73    1 C1A
CONECT     HF3'    1 C3F
CONECT      H3F    1 O3F
CONECT      HNF    1 N4F
CONECT     HK51    1 C5X
CONECT     HK52    1 C5X
CONECT     HK53    1 C5X
CONECT     HK61    1 C1B
CONECT     HK62    1 C1B
CONECT     HK63    1 C1B
CONECT     HM41    1 C1C
CONECT     HM42    1 C1C
CONECT     HM43    1 C1C
CONECT      H5F    1 C5F
CONECT     HF5'    1 C5F
CONECT     HMB1    1 C15
CONECT     HMB2    1 C15
CONECT     HMB3    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HMC1    1 C19
CONECT     HMC2    1 C19
CONECT     HMC3    1 C19
END   
HET    HEH            106
HETNAM     HEH HEDAMYCIN
FORMUL      HEH    C41 H52 N2 O11 2+

RESIDUE   HEL     54
CONECT      S1     2 C2   C5
CONECT      C2     4 S1   C3   C24  C25
CONECT      C3     4 C2   N4   C26  H3
CONECT      N4     3 C3   C5   C7
CONECT      C5     4 S1   N4   C6   H5
CONECT      C6     4 C5   C7   N8   H6
CONECT      C7     3 N4   C6   O29
CONECT      N8     3 C6   C9   HN8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  N19  H15
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    1 C16
CONECT      N19    3 C15  C20  H19
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C20  N23 H221 H222
CONECT      N23    4 C22 H231 H232 H233
CONECT      C24    4 C2  H241 H242 H243
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    3 C3   O27  O28
CONECT      O27    1 C26
CONECT      O28    1 C26
CONECT      O29    1 C7
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H19    1 N19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT     H233    1 N23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    HEL             54
HETNAM     HEL (2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTAN
HETNAM   2 HEL OYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0
HETNAM   3 HEL ]HEPTANE-2-CARBOXYLATE
FORMUL      HEL    C17 H25 N4 O7 S1 1-

RESIDUE   HEM     75
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    HEM             75
HETSYN     HEM HEME
HETNAM     HEM PROTOPORPHYRIN IX CONTAINING FE
FORMUL      HEM    C34 H32 Fe1 N4 O4

RESIDUE   HEN     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   HC6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    2 P   HP1O
CONECT      OP2    1 P
CONECT      OP3    2 P   HP3O
CONECT      N4A    2 C4A  CAI
CONECT      CAI    3 N4A  CBC  CBI
CONECT      CBC    3 CAI  O2B  O3B
CONECT      O2B    2 CBC H2BO
CONECT      O3B    1 CBC
CONECT      CBI    3 CAI  CGI HBIC
CONECT      CGI    3 CBI  CEI HGIC
CONECT      CEI    4 CGI  PG  HCE1 HCEC
CONECT      PG     4 CEI  OG1  OG2  OG3
CONECT      OG1    2 PG  HG1O
CONECT      OG2    2 PG  HG2O
CONECT      OG3    1 PG
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HC6    1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HP1O    1 OP1
xxCONECT     HP3O    1 OP3
xxCONECT     H2BO    1 O2B
CONECT     HBIC    1 CBI
CONECT     HGIC    1 CGI
CONECT     HCE1    1 CEI
CONECT     HCEC    1 CEI
xxCONECT     HG1O    1 OG1
xxCONECT     HG2O    1 OG2
END   
HET    HEN             45
HETNAM     HEN 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y
HETNAM   2 HEN LMETHYL)-IMINO]-5-PHOSPHONO-PENT-3-ENOIC ACID
FORMUL      HEN    C13 H18 N2 O10 P2

RESIDUE   HEO    117
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A  HA1  HA2  HA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  C11
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      C11    4 C3B  O11  C12  H11
CONECT      O11    2 C11  HO1
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C26
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C27
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    4 C15 H261 H262 H263
CONECT      C27    4 C19 H271 H272 H273
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HA1    1 CMA
CONECT      HA2    1 CMA
CONECT      HA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
CONECT      H11    1 C11
CONECT      HO1    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    HEO            117
HETNAM     HEO HEME O
FORMUL      HEO    C49 H58 Fe1 N4 O5 2+

RESIDUE   HEP     45
CONECT      C1     4 C2   N1   P    H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     3 C7   C11  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  O3P
CONECT      C12    3 C14  O4   N1
CONECT      C13    4 C14  C15 H131 H132
CONECT      C14    4 C12  C13 H141 H142
CONECT      C15    3 C13  O5   O6
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 C11  P
CONECT      O4     1 C12
CONECT      O5     1 C15
CONECT      O6     2 C15  HO6
CONECT      N1     3 C1   C12  HN1
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
xxCONECT     HOP2    1 O2P
CONECT      HO6    1 O6
CONECT      HN1    1 N1
END   
HET    HEP             45
HETNAM     HEP PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE
FORMUL      HEP    C15 H22 N1 O6 P1

RESIDUE   HEQ     96
CONECT      C32    4 C1  H321 H322 H323
CONECT      C1     4 C32  C31  C2   C6
CONECT      C31    4 C1  H311 H312 H313
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4  HC31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     3 C4   C33  C6
CONECT      C33    4 C5  H331 H332 H333
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8  HC71
CONECT      C8     3 C7   C9  HC81
CONECT      C9     3 C8   C34  C10
CONECT      C34    4 C9  H341 H342 H343
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C35  C14
CONECT      C35    4 C13 H351 H352 H353
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C36  C19
CONECT      C36    4 C18 H361 H362 H363
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C37  C23
CONECT      C37    4 C22 H371 H372 H373
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C38  C27
CONECT      C38    4 C26 H381 H382 H383
CONECT      C27    3 C26  O27  C28
CONECT      O27    1 C27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29  C40  C39
CONECT      C40    4 C30 H401 H402 H403
CONECT      C39    4 C30 H391 H392 H393
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HO31    1 O3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    HEQ             96
HETSYN     HEQ 3-HYDROXYECHINENONE
HETNAM     HEQ 3-[18-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEX-1-ENYL)-3,7,1
HETNAM   2 HEQ 2,16-TETRAMETHYL-OCTADECA-1,3,5,7,9,11,13,15, 17-NONAEN
HETNAM   3 HEQ YL]-2,4,4-TRIMETHYL-CYCLOHEX-2-ENONE
FORMUL      HEQ    C40 H54 O2

RESIDUE   HES     77
CONECT      ZN     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 ZN   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 ZN   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      NC     3 ZN   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 ZN   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    HES             77
HETNAM     HES ZINC SUBSTITUTED HEME C
FORMUL      HES    C34 H34 N4 O4 Zn1

RESIDUE   HET     64
CONECT      N9A    3 C8A  C4A  C1A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  CR1  H6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  CS1
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C1A    4 N9A  CT0 H1A1 H1A2
CONECT      CT0    4 C1A  CT1 HT01 HT02
CONECT      CT1    3 CT0  CT2  CT6
CONECT      CT2    3 CT1  CT3  HT2
CONECT      CT3    3 CT2  CT4  HT3
CONECT      CT4    3 CT3  CT5  HT4
CONECT      CT5    3 CT4  CT6  OH
CONECT      CT6    3 CT1  CT5  HT6
CONECT      OH     2 CT5  HOH
CONECT      CR1    3 N6A  CR2  CR6
CONECT      CR2    3 CR1  CR3  HR2
CONECT      CR3    3 CR2  CR4  HR3
CONECT      CR4    3 CR3  CR5  PA
CONECT      CR5    3 CR4  CR6  HR5
CONECT      CR6    3 CR1  CR5  HR6
CONECT      PA     4 CR4  OA1  CA2  CA3
CONECT      OA1    1 PA
CONECT      CA2    4 PA  HA21 HA22 HA23
CONECT      CA3    4 PA  HA31 HA32 HA33
CONECT      CS1    4 C2A  CS2  CS5  HS1
CONECT      CS2    4 CS1  CS3 HS21 HS22
CONECT      CS3    4 CS2  CS4 HS31 HS32
CONECT      CS4    4 CS3  CS5 HS41 HS42
CONECT      CS5    4 CS1  CS4 HS51 HS52
CONECT      H8A    1 C8A
CONECT      H6A    1 N6A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     HT01    1 CT0
CONECT     HT02    1 CT0
CONECT      HT2    1 CT2
CONECT      HT3    1 CT3
CONECT      HT4    1 CT4
CONECT      HT6    1 CT6
CONECT      HOH    1 OH
CONECT      HR2    1 CR2
CONECT      HR3    1 CR3
CONECT      HR5    1 CR5
CONECT      HR6    1 CR6
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA23    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
CONECT      HS1    1 CS1
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT     HS41    1 CS4
CONECT     HS42    1 CS4
CONECT     HS51    1 CS5
CONECT     HS52    1 CS5
END   
HET    HET             64
HETNAM     HET 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AM
HETNAM   2 HET INO}-9H-PURIN-9-YL)ETHYL]PHENOL
FORMUL      HET    C26 H30 N5 O2 P1

RESIDUE   HEU     40
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C7   C4
CONECT      C7     4 N3   C8   H71  H72
CONECT      C8     4 C7   O9   H81  H82
CONECT      O9     2 C8   H9
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 O9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    HEU             40
HETNAM     HEU 3-(2-HYDROXYETHYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      HEU    C11 H17 N2 O9 P1

RESIDUE   HEV     77
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    3 C2B  CM2  HMB
CONECT      CM1    3 CMC HM11 HM12
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    3 CM1  C2C  HMC
CONECT      CM2    3 CMB HM21 HM22
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT      HMB    1 CMB
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HMC    1 CMC
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    HEV             77
HETSYN     HEV 1,3-DEDIMETHYL-1,3-DIVINYL HEME
HETNAM     HEV 5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC
HETNAM   2 HEV  ACID FERROUS COMPLEX
FORMUL      HEV    C36 H32 Fe1 N4 O4

RESIDUE   HEX     20
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    HEX             20
HETNAM     HEX HEXANE
FORMUL      HEX    C6 H14

RESIDUE   HEY     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      N4A    3 C4A  CAI  H4A
CONECT      CAI    3 N4A  CBC  CBI
CONECT      CBC    3 CAI  O2B  O3B
CONECT      O2B    2 CBC  H2B
CONECT      O3B    1 CBC
CONECT      CBI    3 CAI  CGI  HBI
CONECT      CGI    4 CBI  CEI HGI1 HGI2
CONECT      CEI    4 CGI  PG  HEI1 HEI2
CONECT      PG     4 CEI  OG1  OG2  OG3
CONECT      OG1    1 PG
CONECT      OG2    2 PG   HG2
CONECT      OG3    2 PG   HG3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT      H4A    1 N4A
xxCONECT      H2B    1 O2B
CONECT      HBI    1 CBI
CONECT     HGI1    1 CGI
CONECT     HGI2    1 CGI
CONECT     HEI1    1 CEI
CONECT     HEI2    1 CEI
xxCONECT      HG2    1 OG2
xxCONECT      HG3    1 OG3
END   
HET    HEY             47
HETNAM     HEY (2E)-2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PY
HETNAM   2 HEY RIDIN-4-YL}METHYL)AMINO]-5-PHOSPHONOPENT-2-ENOIC ACID
FORMUL      HEY    C13 H20 N2 O10 P2

RESIDUE   HEZ     22
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    HEZ             22
HETNAM     HEZ HEXANE-1,6-DIOL
FORMUL      HEZ    C6 H14 O2

RESIDUE   HF1     29
CONECT      P1     4 O3   O1   O2   C1
CONECT      O3     1 P1
CONECT      O1     2 P1   HO1
CONECT      O2     2 P1   HO2
CONECT      C2     3 C4   C1   H2
CONECT      C3     4 S1   C4   H31  H32
CONECT      C9     3 C8   C10  H9
CONECT      C8     3 C9   C7   S1
CONECT      C7     3 C8   OH   C6
CONECT      OH     2 C7   HO7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C10  H5
CONECT      C10    3 C9   C5   F
CONECT      F      1 C10
CONECT      S1     2 C3   C8
CONECT      C4     4 C2   C3   H41  H42
CONECT      C1     3 P1   C2   H1
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H9     1 C9
CONECT      HO7    1 OH
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H1     1 C1
END   
HET    HF1             29
HETNAM     HF1 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID
FORMUL      HF1    C10 H12 F1 O4 P1 S1

RESIDUE   HF3     26
CONECT      OB3    2 HFB HB31
CONECT      OB1    2 HFB HB11
CONECT      OB2    2 HFB HB21
CONECT      O00    3 HFA  HFB  HFC
CONECT      OAB    2 HFA  HFB
CONECT      OAC    2 HFA  HFC
CONECT      OA2    2 HFA HA21
CONECT      OA1    2 HFA HA11
CONECT      OBC    2 HFB  HFC
CONECT      OC1    2 HFC HC11
CONECT      OC2    2 HFC HC21
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     2 HFA  P
CONECT      O2     2 HFB  P
CONECT      O3     2 HFC  P
CONECT      O4     1 P
CONECT     HB31    1 OB3
CONECT     HB11    1 OB1
CONECT     HB21    1 OB2
CONECT     HA21    1 OA2
CONECT     HA11    1 OA1
CONECT     HC11    1 OC1
CONECT     HC21    1 OC2
END   
HET    HF3             26
HETNAM     HF3 SMALLEST HF-OXO-PHOSPHATE CLUSTER HF3
FORMUL      HF3    H7 Hf3 O15 P1

RESIDUE   HF5     38
CONECT      OBD    2 HFB  HFD
CONECT      O00    3 HFA  HFB  HFC
CONECT      OAB    2 HFA  HFB
CONECT      OAC    2 HFA  HFC
CONECT      OAD    2 HFA  HFD
CONECT      OAE    2 HFA  HFE
CONECT      OA1    2 HFA HA11
CONECT      OBC    2 HFB  HFC
CONECT      OB1    2 HFB HB11
CONECT      OB2    2 HFB HB21
CONECT      OB3    2 HFB HB31
CONECT      OCD    2 HFC  HFD
CONECT      OC1    2 HFC HC11
CONECT      OC2    2 HFC HC21
CONECT      ODE    2 HFD  HFE
CONECT      OD1    2 HFD HD11
CONECT      OD2    2 HFD HD21
CONECT      OE1    2 HFE HE11
CONECT      OE2    2 HFE HE21
CONECT      OE3    2 HFE HE31
CONECT      OE4    2 HFE HE41
CONECT     HA11    1 OA1
CONECT     HB11    1 OB1
CONECT     HB21    1 OB2
CONECT     HB31    1 OB3
CONECT     HC11    1 OC1
CONECT     HC21    1 OC2
CONECT     HD11    1 OD1
CONECT     HD21    1 OD2
CONECT     HE11    1 OE1
CONECT     HE21    1 OE2
CONECT     HE31    1 OE3
CONECT     HE41    1 OE4
END   
HET    HF5             38
HETNAM     HF5 HF OXO CLUSTER HF5
FORMUL      HF5    H12 Hf5 O21

RESIDUE   HFA     22
CONECT      OA     2 CA   HOA
CONECT      CA     4 OA   C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      HOA    1 OA
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
END   
HET    HFA             22
HETNAM     HFA ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID
FORMUL      HFA    C9 H10 O3

RESIDUE   HFL     27
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O8
CONECT      O7     2 C1   H7
CONECT      O8     2 C6   H8
CONECT      O9     2 C2   C15
CONECT      C10    3 C4   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  O13  O14  H12
CONECT      O13    2 C12  H13
CONECT      O14    2 C12  H14
CONECT      C15    4 O9  H151 H152 H153
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 O7
CONECT      H8     1 O8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 O13
CONECT      H14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    HFL             27
HETNAM     HFL 5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL
FORMUL      HFL    C10 H12 O5

RESIDUE   HFM     75
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C1D  C4D
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  OAB  HAB
CONECT      OAB    2 CAB  HOB
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    4 C2C  C4C  CAC H3C3
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT      HOB    1 OAB
CONECT     H3C3    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    HFM             75
HETNAM     HFM 2-FORMYL-PROTOPORPHRYN IX
FORMUL      HFM    C33 H32 Fe1 N4 O5

RESIDUE   HFP     53
CONECT      P      4 O1P  O2P  O3P  C1
CONECT      O1P    1 P
CONECT      O2P    2 P    HO2
CONECT      O3P    2 P    HO3
CONECT      C1     4 P    O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
xxCONECT      HO2    1 O2P
xxCONECT      HO3    1 O3P
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    HFP             53
HETNAM     HFP ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID
FORMUL      HFP    C15 H33 O4 P1

RESIDUE   HFS     38
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   N1   C9
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   S1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C4   C8
CONECT      S1     4 C5   O2   O3   N2
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N2     3 S1   C10  C14
CONECT      C10    4 N2   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N3  H121 H122
CONECT      N3     3 C12  C13  HN3
CONECT      C13    4 N3   C14 H131 H132
CONECT      C14    4 N2   C13 H141 H142
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN3    1 N3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    HFS             38
HETSYN     HFS HYDROXYFASUDIL
HETNAM     HFS 1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
FORMUL      HFS    C14 H17 N3 O3 S1

RESIDUE   HFT     31
CONECT      F1     1 C7
CONECT      C7     4 F1   F2   F3   C3
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   N1   C5
CONECT      N1     3 C4   O2   O1
CONECT      O2     1 N1
CONECT      O1     1 N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   N9
CONECT      N9     3 C1   C10  HN9
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  C13  O11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      O11    2 C11  H11
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H11    1 O11
END   
HET    HFT             31
HETSYN     HFT 2-HYDROXY-2-METHYL-N-(4-NITRO-3-(TRIFLUOROMETHYL)PHENYL
HETSYN   2 HFT )PROPANAMIDE; HYDROXYNIPHTHOLIDE
HETNAM     HFT HYDROXYFLUTAMIDE
FORMUL      HFT    C11 H11 F3 N2 O4

RESIDUE   HFV     49
CONECT      O20    1 C1
CONECT      C1     3 O20  O19  C2
CONECT      O19    2 C1   H19
CONECT      C2     4 C1   N14  C3   H2
CONECT      N14    3 C2  H141 H142
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   O15  N11
CONECT      O15    1 C10
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C16  C13  H12
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  H17
CONECT      C13    3 C12  O18  N29
CONECT      O18    1 C13
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      C32    4 C30  C37  C33  H32
CONECT      C37    4 C32  F24  F25  F26
CONECT      F24    1 C37
CONECT      F25    1 C37
CONECT      F26    1 C37
CONECT      C33    4 C32  F21  F23  F22
CONECT      F21    1 C33
CONECT      F23    1 C33
CONECT      F22    1 C33
CONECT      H19    1 O19
CONECT      H2     1 C2
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 S17
CONECT      H29    1 N29
CONECT      H30    1 C30
xxCONECT      H43    1 O43
CONECT      H32    1 C32
END   
HET    HFV             49
HETNAM     HFV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-L-3,3,3,3',3',
HETNAM   2 HFV 3'-HEXAFLUOROVALINE
FORMUL      HFV    C14 H19 F6 N3 O6 S1

RESIDUE    HG      1
END   
HET    HG               1
HETNAM     HG  MERCURY (II) ION
FORMUL      HG     Hg1 2+

RESIDUE   HG2      3
CONECT      HG     2 BR1  BR2
CONECT      BR1    1 HG
CONECT      BR2    1 HG
END   
HET    HG2              3
HETNAM     HG2 DIBROMOMERCURY
FORMUL      HG2    Br2 Hg1

RESIDUE   HG9     60
CONECT      C9     4 C12  C1   H91  H92
CONECT      C12    4 C9   C15 H121 H122
CONECT      C15    4 C12  C18 H151 H152
CONECT      C18    4 C15  C21 H181 H182
CONECT      C21    4 C18  C24 H211 H212
CONECT      C24    4 C21  C27 H241 H242
CONECT      C27    4 C24  C30 H271 H272
CONECT      C30    3 C27  N33  O34
CONECT      N33    3 C30  C35  C36
CONECT      O34    1 C30
CONECT      C35    4 N33  C60 H351 H352
CONECT      C36    4 N33  C37 H361 H362
CONECT      C37    4 C36  C40  O47  H37
CONECT      C40    4 C37  C41  O49  H40
CONECT      C41    4 C40  C42  O51  H41
CONECT      C42    4 C41  C43  O53  H42
CONECT      C43    4 C42  O44 H431 H432
CONECT      O44    2 C43  H44
CONECT      O47    2 C37  H47
CONECT      O49    2 C40  H49
CONECT      O51    2 C41  H51
CONECT      O53    2 C42  H53
CONECT      C60    4 C35  O63 H601 H602
CONECT      O63    2 C60  H63
CONECT      C1     4 C9   H11  H12  H13
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 O44
CONECT      H47    1 O47
CONECT      H49    1 O49
CONECT      H51    1 O51
CONECT      H53    1 O53
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H63    1 O63
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    HG9             60
HETSYN     HG9 HG9A-9, NONANOYL-N-HYDROXYETHYLGLUCAMIDE
HETNAM     HG9 1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL
FORMUL      HG9    C17 H35 N1 O7

RESIDUE   HGA     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD   OZ2  HNE
CONECT      OZ2    2 NE2  HOZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HNE    1 NE2
CONECT      HOZ    1 OZ2
CONECT      HXT    1 OXT
END   
HET    HGA             21
HETNAM     HGA GLUTAMINE HYDROXAMATE
FORMUL      HGA    C5 H10 N2 O4

RESIDUE   HGB     17
CONECT      C1     3 O1   O2   C2
CONECT      C3     3 C5   C2   HC3
CONECT      C5     3 C3   C7   HC5
CONECT      C7     3 C5   HG   C6
CONECT      HG     2 C7   O3
CONECT      C6     3 C7   C4   HC6
CONECT      C4     3 C6   C2   HC4
CONECT      O1     2 C1  HO11
CONECT      O2     1 C1
CONECT      O3     2 HG  HO31
CONECT      C2     3 C1   C3   C4
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC4    1 C4
CONECT     HO11    1 O1
CONECT     HO31    1 O3
END   
HET    HGB             17
HETNAM     HGB 4-(HYDROXYMERCURY)BENZOIC ACID
FORMUL      HGB    C7 H6 Hg1 O3

RESIDUE   HGC      5
CONECT      HG     1 C1
CONECT      C1     4 HG   H1   H2   H3
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
END   
HET    HGC              5
HETNAM     HGC METHYL MERCURY ION
FORMUL      HGC    C1 H3 Hg1 1+

RESIDUE   HGI      3
CONECT      HG     2 I1   I2
CONECT      I1     1 HG
CONECT      I2     1 HG
END   
HET    HGI              3
HETSYN     HGI MERCURY DIIODIDE
HETNAM     HGI MERCURY (II) IODIDE
FORMUL      HGI    Hg1 I2

RESIDUE   HGP    125
CONECT      O11    1 C11
CONECT      C11    3 O11  C12  O3
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      O3     2 C11  C3
CONECT      C3     4 O3   C2   H31  H32
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1   O4   O5
CONECT      O2     2 C2   C31
CONECT      C31    3 O2   O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C42 H401 H402
CONECT      C42    4 C40  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C9  H441 H442
CONECT      O1     2 P    HO1
CONECT      O4     1 P
CONECT      O5     2 P    C4
CONECT      C4     4 O5   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     4 C5   C6   C7   C8
CONECT      C6     4 N1   H61  H62  H63
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     4 N1   H81  H82  H83
CONECT      C9     4 C44  H91  H92  H93
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
xxCONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    HGP            125
HETNAM     HGP (1-HEXADECANOYL-2-TETRADECANOYL-GLYCEROL-3-YL) PHOSPHON
HETNAM   2 HGP YL CHOLINE
FORMUL      HGP    C38 H77 N1 O8 P1 1+

RESIDUE   HGT     39
CONECT      O2     2 C10  HO2
CONECT      C10    4 O2   C23  C2   H10
CONECT      C23    4 C10  O4   C25  H23
CONECT      O4     2 C23  HO4
CONECT      C25    4 C23  N2   C24  H25
CONECT      N2     3 C25 HN21 HN22
CONECT      C2     4 C10  C26  O1   H2
CONECT      C26    4 C2   O5  H261 H262
CONECT      O5     2 C26  HO5
CONECT      O1     2 C2   C24
CONECT      C24    4 C25  O1   N1   H24
CONECT      N1     3 C24  C22  HN1
CONECT      C22    4 N1   C21 H221 H222
CONECT      C21    4 C22  O3  H211 H212
CONECT      O3     2 C21  SNN
CONECT      SNN    4 O3   O36  O35  O34
CONECT      O36    2 SNN  H36
CONECT      O35    2 SNN  H35
CONECT      O34    2 SNN  H34
CONECT      HO2    1 O2
CONECT      H10    1 C10
CONECT      H23    1 C23
CONECT      HO4    1 O4
CONECT      H25    1 C25
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H2     1 C2
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HO5    1 O5
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H36    1 O36
CONECT      H35    1 O35
CONECT      H34    1 O34
END   
HET    HGT             39
HETNAM     HGT (2-((2R,3S,4R,5S,6S)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYME
HETNAM   2 HGT THYL)TETRAHYDRO-2H-PYRAN-2-YLAMINO)ETHOXY)STANNANETRIOL
FORMUL      HGT    C8 H20 N2 O8 Sn1

RESIDUE   HGU     10
CONECT      O      2 N    HO
CONECT      N      3 O    C    HN
CONECT      C      3 N    NH1  NH2
CONECT      NH1    2 C    HN1
CONECT      NH2    3 C   HN21 HN22
CONECT      HO     1 O
CONECT      HN     1 N
CONECT      HN1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
END   
HET    HGU             10
HETNAM     HGU N-HYDROXYGUANIDINE
FORMUL      HGU    C1 H5 N3 O1

RESIDUE   HGX    125
CONECT      O11    1 C11
CONECT      C11    3 O11  C12  O3
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      O3     2 C11  C3
CONECT      C3     4 O3   C2   H31  H32
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P1
CONECT      O2     2 C2   C31
CONECT      C31    3 O2   O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C42 H401 H402
CONECT      C42    4 C40  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      O1     2 P1   HO1
CONECT      P1     4 O3P  O1   O4   O5
CONECT      O4     1 P1
CONECT      O5     2 P1   C4
CONECT      C4     4 O5   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     4 C5   C6   C7   C8
CONECT      C6     4 N1   H61  H62  H63
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     4 N1   H81  H82  H83
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
xxCONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    HGX            125
HETNAM     HGX 1-HEPTADECANOYL-2-TRIDECANOYL-3-GLYCEROL-PHOSPHONYL CHO
HETNAM   2 HGX LINE
FORMUL      HGX    C38 H77 N1 O8 P1 1+

RESIDUE   HH1     87
CONECT      O01    2 C02  C44
CONECT      C02    3 O01  O03  NP4
CONECT      O03    1 C02
CONECT      NP4    3 C02  C05  HP4
CONECT      C05    4 NP4  C06  C36  H05
CONECT      C06    4 C05  O07  C08  H06
CONECT      O07    2 C06  H07
CONECT      C08    4 C06  C09 H081 H082
CONECT      C09    4 C08  C10  C17  N29
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C09  O18  C35
CONECT      O18    1 C17
CONECT      C19    4 C20  C28  C35  H19
CONECT      C20    4 C19  C22 H201 H202
CONECT      C49    4 C22  C1  H491 H492
CONECT      C22    4 C20  C49  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C19  C23  C27
CONECT      N29    3 C09  C30  H29
CONECT      C30    3 N29  C35  H30
CONECT      C35    3 C17  C19  C30
CONECT      C36    4 C05  C37 H361 H362
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      C44    4 O01  C45  C48  H44
CONECT      C45    4 C44  O46 H451 H452
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48 H471 H472
CONECT      C48    4 C44  C47 H481 H482
CONECT      C1     3 C49  N1   O2
CONECT      N1     3 C1  HN11 HN12
CONECT      O2     1 C1
CONECT      HP4    1 NP4
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 O07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    HH1             87
HETSYN     HH1 (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2
HETSYN   2 HH1 -AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-
HETSYN   3 HH1 3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUT
HETSYN   4 HH1 AN-2-YLCARBAMATE
HETNAM     HH1 (3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2-
HETNAM   2 HH1 AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3
HETNAM   3 HH1 -OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROP
HETNAM   4 HH1 YLCARBAMATE
FORMUL      HH1    C37 H41 N3 O6

RESIDUE   HH2     31
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   C3   C11
CONECT      C3     3 C2   N4   H31
CONECT      N4     2 C3   C10
CONECT      N5     2 C6   C10
CONECT      C6     3 N5   N6   N7
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 N4   N5   C9
CONECT      C11    4 C2   O4  H111 H112
CONECT      O4     2 C11  P1
CONECT      P1     4 O4   O1P  O2P  O3P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1   P2
CONECT      P2     4 O3P  O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      H31    1 C3
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT     HOP2    1 O2P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    HH2             31
HETSYN     HH2 [PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
HETNAM     HH2 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE
FORMUL      HH2    C7 H9 N5 O8 P2

RESIDUE   HHA     20
CONECT      O1     2 C    HO1
CONECT      C      3 O1   O2   C1
CONECT      O2     1 C
CONECT      C1     3 C    C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     4 C4   O3'  C2   H3
CONECT      O3'    2 C3   H3'
CONECT      C2     4 C1   C3   N2   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H3'    1 O3'
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    HHA             20
HETNAM     HHA (2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID
FORMUL      HHA    C7 H9 N1 O3

RESIDUE   HHG     36
CONECT      O2P    2 P    H2P
CONECT      P      4 O2P  O4P  O1P  O3P
CONECT      O4P    1 P
CONECT      O1P    2 P    H1P
CONECT      O3P    2 P    C1
CONECT      C1     4 O3P  C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   O1   C5
CONECT      O1     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
xxCONECT      H2P    1 O2P
xxCONECT      H1P    1 O1P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    HHG             36
HETSYN     HHG 1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE
HETNAM     HHG (2R)-2-HYDROXY-3-(PHOSPHONOOXY)PROPYL HEXANOATE
FORMUL      HHG    C9 H19 O7 P1

RESIDUE   HHK     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   CZ   HE2  HE3
CONECT      CZ     4 CE   CT   HZ2  HZ3
CONECT      CT     4 CZ   NH   HT2  HT1
CONECT      NH     3 CT   HH1  HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HT2    1 CT
CONECT      HT1    1 CT
CONECT      HH1    1 NH
CONECT      HH2    1 NH
CONECT      HXT    1 OXT
END   
HET    HHK             30
HETNAM     HHK (2S)-2,8-DIAMINOOCTANOIC ACID
FORMUL      HHK    C8 H18 N2 O2

RESIDUE   HHO     33
CONECT      N      3 C    C1   HN
CONECT      C      4 N    O    H1   H2
CONECT      O      2 C    HO
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      HN     1 N
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HO     1 O
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
END   
HET    HHO             33
HETNAM     HHO 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE
FORMUL      HHO    C9 H21 N1 O2

RESIDUE   HHP     23
CONECT      C7     4 N8   C6   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   N1   C10
CONECT      N1     2 C9   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      C10    3 C9   C4   N5
CONECT      C4     3 C10  N3   O4
CONECT      N3     3 C2   C4   HN3
CONECT      O4     1 C4
CONECT      N5     2 C10  C6
CONECT      C6     3 C7   N5   C6A
CONECT      C6A    4 C6   O6A H6A1 H6A2
CONECT      O6A    2 C6A  HO6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      HO6    1 O6A
END   
HET    HHP             23
HETNAM     HHP 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN
FORMUL      HHP    C7 H9 N5 O2

RESIDUE   HHR     21
CONECT      C7     3 N8   C6   H71
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N1   C10
CONECT      N1     2 C9   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      C10    3 C9   C4   N5
CONECT      C4     3 C10  N3   O4
CONECT      N3     3 C2   C4   HN3
CONECT      O4     1 C4
CONECT      N5     2 C10  C6
CONECT      C6     3 C7   N5   C6A
CONECT      C6A    4 C6   O6A H6A1 H6A2
CONECT      O6A    2 C6A  HO6
CONECT      H71    1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      HO6    1 O6A
END   
HET    HHR             21
HETNAM     HHR 6-HYDROXYMETHYLPTERIN
FORMUL      HHR    C7 H7 N5 O2

RESIDUE   HI5     44
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    C1
CONECT      O4P    2 P    H4P
CONECT      O5P    2 P    H5P
CONECT      C1     4 O3P  C2  H1C1 H1C2
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3  H3C1 H3C2
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O2     2 C2   C31
CONECT      C31    3 O2   C32  O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      O31    1 C31
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
xxCONECT      H4P    1 O4P
xxCONECT      H5P    1 O5P
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    HI5             44
HETNAM     HI5 2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL
HETNAM   2 HI5 }ETHYL BUTYRATE
FORMUL      HI5    C11 H23 O9 P1

RESIDUE   HI6     37
CONECT      O3     1 C14
CONECT      C14    3 O3   N4   C11
CONECT      N4     3 C14 HN41 HN42
CONECT      C11    3 C14  C10  C12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N3   H9
CONECT      N3     3 C9   C13  C8
CONECT      C13    3 N3   C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C8     4 N3   O2   H81  H82
CONECT      O2     2 C8   C7
CONECT      C7     4 O2   N2   H71  H72
CONECT      N2     3 C7   C2   C6
CONECT      C2     3 N2   C1   C3
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   HO1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   H6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    HI6             37
HETSYN     HI6 1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)-
HETSYN   2 HI6 PYRIDINIUM DIMETHYLETHER
HETNAM     HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRI
HETNAM   2 HI6 DINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM
FORMUL      HI6    C14 H16 N4 O3 2+

RESIDUE   HIA     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      C      3 CA   O    NXT
CONECT      O      1 C
CONECT      NXT    3 C   HXT1 HXT2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT     HXT1    1 NXT
CONECT     HXT2    1 NXT
END   
HET    HIA             21
HETSYN     HIA L-HISTIDINAMIDE
HETNAM     HIA L-HISTIDINE AMIDE
FORMUL      HIA    C6 H10 N4 O1

RESIDUE   HIB     27
CONECT      C1     3 C2   C6   I1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C8
CONECT      C7     3 C5   O7   O8
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 O3   H91  H92  H93
CONECT      CX     4 O4   HX1  HX2  HX3
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   C9
CONECT      O4     2 C4   CX
CONECT      O7     1 C7
CONECT      O8     2 C7   HO8
CONECT      I1     1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HX1    1 CX
CONECT      HX2    1 CX
CONECT      HX3    1 CX
CONECT      HO2    1 O2
CONECT      HO8    1 O8
END   
HET    HIB             27
HETNAM     HIB 4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-METHYLBENZOIC ACID
FORMUL      HIB    C10 H11 I1 O5

RESIDUE   HIC     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  CZ
CONECT      CZ     4 NE2  HZ1  HZ2  HZ3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HXT    1 OXT
END   
HET    HIC             23
HETNAM     HIC 4-METHYL-HISTIDINE
FORMUL      HIC    C7 H11 N3 O2

RESIDUE   HIF     80
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      C2C    4 C1C  CAC  CIF  C3C
CONECT      CAC    4 C2C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      CIF    4 C2C HIF1 HIF2 HIF3
CONECT      C3C    3 C4C  C2C  OMC
CONECT      OMC    1 C3C
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HIF1    1 CIF
CONECT     HIF2    1 CIF
CONECT     HIF3    1 CIF
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    HIF             80
HETSYN     HIF FE-MESOPONE; (8,12-DIETHYL-3,8,13,17-TETRAMETHYL-7-OXO-
HETSYN   2 HIF PORPHYRINATO-2,18-DIPROPIONIC ACID)IRON(III)
HETNAM     HIF FE(III)-(4-MESOPORPHYRINONE)
FORMUL      HIF    C34 H36 Fe1 N4 O5

RESIDUE   HII     21
CONECT      C      3 O    CA   H
CONECT      O      1 C
CONECT      CA     4 C    CN   CB   HA
CONECT      CN     4 CA   HN1  HN2  HN3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   SE2  HD2
CONECT      SE2    2 CD2  CE1
CONECT      CE1    3 SE2  ND1  NZ
CONECT      ND1    2 CG   CE1
CONECT      NZ     3 CE1 HNZ1 HNZ2
CONECT      H      1 C
CONECT      HA     1 CA
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
END   
HET    HII             21
HETNAM     HII 2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL
FORMUL      HII    C7 H10 N2 O1 S1

RESIDUE   HIN     43
CONECT      C1     4 C2   CL   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   O3
CONECT      C4     4 C3   N5   C12  H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   C7   O6
CONECT      C7     4 C6   N8   C11  H7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C7  H111 H112 H113
CONECT      C12    4 C4   C1' H121 H122
CONECT      C1'    3 C12  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O3     1 C3
CONECT      O6     1 C6
CONECT      O9     1 C9
CONECT      CL     1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    HIN             43
HETNAM     HIN (2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLK
HETNAM   2 HIN ETONE
FORMUL      HIN    C16 H21 Cl1 N2 O3

RESIDUE   HIO     19
CONECT      C1     3 O11  O12  C2
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   O3   C4
CONECT      O3     2 N3   HO3
CONECT      C4     4 N3   C41  C42  H4
CONECT      C41    4 C4  H411 H412 H413
CONECT      C42    4 C4  H421 H422 H423
CONECT      H12    1 O12
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    HIO             19
HETNAM     HIO N-HYDROXY-N-ISOPROPYLOXAMIC ACID
FORMUL      HIO    C5 H9 N1 O4

RESIDUE   HIP     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      NE2    3 CD2  CE1  HE2
CONECT      CE1    3 NE2  ND1  HE1
CONECT      ND1    3 CG   CE1  P
CONECT      P      4 ND1  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 NE2
CONECT      HE1    1 CE1
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HXT    1 OXT
END   
HET    HIP             26
HETNAM     HIP ND1-PHOSPHONOHISTIDINE
FORMUL      HIP    C6 H11 N3 O5 P1 1+

RESIDUE   HIQ     32
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  C2
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   H3
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      C2     4 NE2  O2   C1   C3
CONECT      C3     4 O3   C2  H3C1 H3C2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
END   
HET    HIQ             32
HETNAM     HIQ 1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE
FORMUL      HIQ    C9 H15 N3 O5

RESIDUE   HIS     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      HXT    1 OXT
END   
HET    HIS             21
HETNAM     HIS HISTIDINE
FORMUL      HIS    C6 H10 N3 O2 1+

RESIDUE   HIT     26
CONECT      CA1    4 C3   C13  O25  HA1
CONECT      C3     4 CA1  C5   C9   H3
CONECT      C5     4 C3   H51  H52  H53
CONECT      C9     4 C3   H91  H92  H93
CONECT      C13    3 CA1  O14  CA2
CONECT      O14    1 C13
CONECT      CA2    4 C13  C17  C21  HA2
CONECT      C17    4 CA2 H171 H172 H173
CONECT      C21    3 CA2  O22  O1
CONECT      O22    2 C21  H22
CONECT      O1     1 C21
CONECT      O25    2 CA1  HO2
CONECT      HA1    1 CA1
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HA2    1 CA2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H22    1 O22
CONECT      HO2    1 O25
END   
HET    HIT             26
HETNAM     HIT 2-(ALPHA-HYDROXYISOVALERYL) PROPIONIC ACID
FORMUL      HIT    C8 H14 O4

RESIDUE   HLE     28
CONECT      N      3 OH   C2   HN
CONECT      OH     2 N    HO
CONECT      CA     4 CB   C    C1   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      C1     4 CA   O3   C2   H1
CONECT      O3     2 C1   HO3
CONECT      C2     3 N    C1   O2
CONECT      O2     1 C2
CONECT      HN     1 N
CONECT      HO     1 OH
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      HO3    1 O3
END   
HET    HLE             28
HETNAM     HLE 3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE
FORMUL      HLE    C8 H15 N1 O4

RESIDUE   HLO     41
CONECT      O3     1 C14
CONECT      C14    3 O3   N4   C11
CONECT      N4     3 C14 H4N1 H4N2
CONECT      C11    3 C14  C10  C12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N3   H9
CONECT      N3     3 C9   C13  C8
CONECT      C13    3 N3   C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C8     4 N3   O2  H8C1 H8C2
CONECT      O2     2 C8   C7
CONECT      C7     4 O2   N2  H7C1 H7C2
CONECT      N2     3 C7   C2   C6
CONECT      C2     3 N2   C1   C3
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   HA
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C22
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   H6
CONECT      C22    3 C4   N5   H22
CONECT      N5     2 C22  O4
CONECT      O4     2 N5   H4
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HA     1 O1
CONECT      H5     1 C5
CONECT      H22    1 C22
CONECT      H4     1 O4
END   
HET    HLO             41
HETNAM     HLO 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}M
HETNAM   2 HLO ETHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM
FORMUL      HLO    C15 H17 N5 O4 2+

RESIDUE   HLT      8
CONECT      F1     1 C2
CONECT      C2     4 F1   F2   F3   C1
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      C1     4 C2   BR   CL   HC1
CONECT      BR     1 C1
CONECT      CL     1 C1
CONECT      HC1    1 C1
END   
HET    HLT              8
HETNAM     HLT 2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE
FORMUL      HLT    C2 H1 Br1 Cl1 F3

RESIDUE   HLU     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   OH   HB
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OH     2 CB   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    HLU             23
HETNAM     HLU BETA-HYDROXYLEUCINE
FORMUL      HLU    C6 H13 N1 O3

RESIDUE   HM2     40
CONECT      N1     2 C1   C5
CONECT      N2     2 C6   C7
CONECT      N3     2 C6   C8
CONECT      N4     3 C7   C10  HN4
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 N2   N3   C5
CONECT      C7     3 N2   N4   C9
CONECT      C8     3 N3   C9   C18
CONECT      C9     3 C7   C8   CL1
CONECT      C10    4 N4   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 C8  H181 H182 H183
CONECT      CL1    1 C9
CONECT      HN4    1 N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    HM2             40
HETNAM     HM2 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIM
HETNAM   2 HM2 IDIN-4-AMINE
FORMUL      HM2    C18 H17 Cl1 N4

RESIDUE   HM4     38
CONECT      S      2 C1   C3
CONECT      N1     2 C2   C3
CONECT      N2     3 C3   C4   HN2
CONECT      N3     2 C5   C6
CONECT      N4     3 C9   C10  HN4
CONECT      C1     3 S    C2   H1
CONECT      C2     3 N1   C1   H2
CONECT      C3     3 S    N1   N2
CONECT      C4     3 N2   C5   O1
CONECT      C5     3 N3   C4   C9
CONECT      C6     3 N3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N4   C5   C8
CONECT      C10    3 N4   O2   O3
CONECT      C11    4 C12  C13  C14  O3
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C11 H141 H142 H143
CONECT      O1     1 C4
CONECT      O2     1 C10
CONECT      O3     2 C10  C11
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    HM4             38
HETNAM     HM4 TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-
HETNAM   2 HM4 3-YL}CARBAMATE
FORMUL      HM4    C14 H16 N4 O3 S1

RESIDUE   HM5     37
CONECT      S      2 C1   C3
CONECT      N1     2 C2   C3
CONECT      N2     3 C3   C4   HN2
CONECT      N3     2 C5   C6
CONECT      N4     3 C9   C10  HN4
CONECT      C1     3 S    C2   H1
CONECT      C2     3 N1   C1   H2
CONECT      C3     3 S    N1   N2
CONECT      C4     3 N2   C5   O1
CONECT      C5     3 N3   C4   C9
CONECT      C6     3 N3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N4   C5   C8
CONECT      C10    3 N4   C11  O2
CONECT      C11    4 C10  C12  C13  C14
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C11 H141 H142 H143
CONECT      O1     1 C4
CONECT      O2     1 C10
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    HM5             37
HETNAM     HM5 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRI
HETNAM   2 HM5 DINE-2-CARBOXAMIDE
FORMUL      HM5    C14 H16 N4 O2 S1

RESIDUE   HMA     15
CONECT      N      3 CA   HN1 HN2A
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N2     3 C    OH   HN2
CONECT      OH     2 N2   HO
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HN2    1 N2
CONECT      HO     1 OH
END   
HET    HMA             15
HETNAM     HMA HYDROXYAMINOALANINE
FORMUL      HMA    C3 H8 N2 O2

RESIDUE   HMB     18
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   OD1  OD2  HG
CONECT      CE     4 OD2  HE1  HE2  HE3
CONECT      C      3 CA   O    H1
CONECT      OD1    2 CG   HD1
CONECT      OD2    2 CG   CE
CONECT      O      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H1     1 C
CONECT      HD1    1 OD1
END   
HET    HMB             18
HETNAM     HMB 4-HYDROXY-4-METHOXYBUTANAL
FORMUL      HMB    C5 H10 O3

RESIDUE   HMC     24
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   O7   H71  H72
CONECT      O7     2 C7   HO7
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO7    1 O7
END   
HET    HMC             24
HETNAM     HMC 5-HYDROXYMETHYL-CHONDURITOL
FORMUL      HMC    C7 H12 O5

RESIDUE   HMD     29
CONECT      BR1    1 C1
CONECT      O1     1 C5
CONECT      O2     1 C10
CONECT      N1     2 C1   C4
CONECT      N2     3 C5   C6   HN2
CONECT      N3     2 C10  C11
CONECT      N4     2 C9   C11
CONECT      N5     3 C11 HN51 HN52
CONECT      C1     3 BR1  N1   C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   C8   H3
CONECT      C4     3 N1   C3   C5
CONECT      C5     3 O1   N2   C4
CONECT      C6     4 N2   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C3   C7   C9   H8
CONECT      C9     3 N4   C8   C10
CONECT      C10    3 O2   N3   C9
CONECT      C11    3 N3   N4   N5
CONECT      HN2    1 N2
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
END   
HET    HMD             29
HETSYN     HMD HYMENIALDISINE
HETNAM     HMD 4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRA
HETNAM   2 HMD HYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE
FORMUL      HMD    C11 H10 Br1 N5 O2

RESIDUE   HME     79
CONECT      FE     4 NC   NB   NA   ND
CONECT      NC     3 FE   C4C  C1C
CONECT      NB     3 FE   C4B  C1B
CONECT      NA     3 FE   C4A  C1A
CONECT      ND     3 FE   C4D  C1D
CONECT      C4C    3 NC   C3C  CHC
CONECT      C3C    3 C4C  C2C  CAC
CONECT      C2C    3 C3C  C1C  CMC
CONECT      C1C    3 NC   C2C  C4B
CONECT      C4B    3 NB   C1C  C3B
CONECT      C3B    3 C4B  C2B  CMB
CONECT      C2B    3 C3B  C1B  CAB
CONECT      C1B    3 NB   C2B  CHB
CONECT      CHB    3 C1B  CHA  HHB
CONECT      CHA    3 CHB  C4A  HHA
CONECT      C4A    3 NA   CHA  C3A
CONECT      C3A    3 C4A  C2A  CMA
CONECT      C2A    3 C3A  C1A  CAA
CONECT      C1A    3 NA   C2A  C4D
CONECT      C4D    3 ND   C1A  C3D
CONECT      C3D    3 C4D  C2D  CAD
CONECT      C2D    3 C3D  C1D  CMD
CONECT      C1D    3 ND   C2D  CHD
CONECT      CHD    3 C1D  CHC  HHD
CONECT      CHC    3 C4C  CHD  HHC
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CMB    4 C3B HMB1 HMB2 HMB3
CONECT      CAB    4 C2B  CBB HAB1 HAB2
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H1A
CONECT      O2A    1 CGA
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      HHB    1 CHB
CONECT      HHA    1 CHA
CONECT      HHD    1 CHD
CONECT      HHC    1 CHC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H1A    1 O1A
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H1D    1 O1D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
END   
HET    HME             79
HETNAM     HME PORPHYCENE CONTAINING FE
FORMUL      HME    C34 H36 Fe1 N4 O4 2+

RESIDUE   HMF     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   C1   HG2  HG3
CONECT      C1     3 CG   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C6     3 C1   C5   H6
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HC2    1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    HMF             26
HETSYN     HMF PHENYL BETA-HOMOALANINE
HETNAM     HMF 2-AMINO-4-PHENYL-BUTYRIC ACID
FORMUL      HMF    C10 H13 N1 O2

RESIDUE   HMG     97
CONECT      P2A    4 O5A  O4A  O3A  O6A
CONECT      O5A    1 P2A
CONECT      O4A    1 P2A
CONECT      O3A    2 P2A  P1A
CONECT      O6A    2 P2A  CCP
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    1 P1A
CONECT      O2A    1 P1A
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      C2B    4 C3B  O2B  C1B  H2'
CONECT      O2B    2 C2B  H2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    1 P3B
CONECT      O9A    1 P3B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A H2A1
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A H8A1
CONECT      N6A    3 C6A H61A H62A
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P H101
CONECT      OAP    2 CAP  H10
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  H8
CONECT      C7P    4 N8P  C6P H7P1 H7P2
CONECT      C6P    4 C7P  C5P H6P1 H6P2
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  H4
CONECT      C3P    4 N4P  C2P H3P1 H3P2
CONECT      C2P    4 C3P  S1P H2P1 H2P2
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O7   C4   C6
CONECT      O7     2 C3   HX
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     1 C5
CONECT      C6     4 C3   H61  H62  H63
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2'    1 C2B
CONECT      H2B    1 O2B
CONECT      H1B    1 C1B
CONECT     H2A1    1 C2A
CONECT     H8A1    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H101    1 CAP
CONECT      H10    1 OAP
CONECT      H8     1 N8P
CONECT     H7P1    1 C7P
CONECT     H7P2    1 C7P
CONECT     H6P1    1 C6P
CONECT     H6P2    1 C6P
CONECT      H4     1 N4P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HX     1 O7
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    HMG             97
HETSYN     HMG (S)-HMG-COA
HETNAM     HMG 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A
FORMUL      HMG    C27 H39 N7 O20 P3 S1 5-

RESIDUE   HMH     19
CONECT      CM2    4 C2A HCM1 HCM2 HCM3
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 CM2  N1A  N3A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    3 C4A HN41 HN42
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A  HC6
CONECT      C7A    4 C5A  O1  HC71 HC72
CONECT      O1     2 C7A  HO1
CONECT     HCM1    1 CM2
CONECT     HCM2    1 CM2
CONECT     HCM3    1 CM2
CONECT     HN41    1 N4A
CONECT     HN42    1 N4A
CONECT      HC6    1 C6A
CONECT     HC71    1 C7A
CONECT     HC72    1 C7A
CONECT      HO1    1 O1
END   
HET    HMH             19
HETNAM     HMH 4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE
FORMUL      HMH    C6 H9 N3 O1

RESIDUE   HMI     25
CONECT      N      3 OH   C1   HN
CONECT      OH     2 N    HOH
CONECT      C1     3 N    O1   CA
CONECT      O1     1 C1
CONECT      CA     4 C1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HOH    1 OH
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    HMI             25
HETNAM     HMI 2-HYDROXYCARBAMOYL-4-METHYL-PENTANOIC ACID
FORMUL      HMI    C7 H13 N1 O4

RESIDUE   HMK     34
CONECT      C1     4 O1   C5   H11 H12A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C6
CONECT      C3     3 C2   C4   C9
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C1   C4   O5   C11
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C6   C8   O6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C3   C8   H9
CONECT      O2     2 C4   C10
CONECT      O5     2 C5   HO5
CONECT      O6     2 C7   HO6
CONECT      C10    3 O2   C11  C12
CONECT      C11    3 C5   C10  C15
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  O3
CONECT      C14    3 C13  C15  O4
CONECT      C15    3 C11  C14  H15
CONECT      O3     2 C13  C16
CONECT      C16    4 O3   O4  H161 H162
CONECT      O4     2 C14  C16
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO5    1 O5
CONECT      HO6    1 O6
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    HMK             34
HETNAM     HMK (6AR,12AR)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROM
HETNAM   2 HMK ENE-3,6A(12AH)-DIOL
FORMUL      HMK    C16 H12 O6

RESIDUE   HMM     25
CONECT      C31    4 N07 H311 H312 H313
CONECT      N07    3 C31  C08  C12
CONECT      C08    3 N07  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  N11  C14
CONECT      N11    3 N10  C12  C17
CONECT      C12    3 N07  N11  O13
CONECT      O13    1 C12
CONECT      C14    4 N10  C15 H141 H142
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    4 N11  C16  C18 H171
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18 HO19
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HO19    1 O19
END   
HET    HMM             25
HETNAM     HMM 5-HYDROXYMETHYL-2-METHYL-5,8-DIHYDRO-[1,2,4]TRIAZOLO[1,
HETNAM   2 HMM 2-A]PYRIDAZINE-1,3-DIONE
FORMUL      HMM    C8 H11 N3 O3

RESIDUE   HMN     42
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N2   C6   HC5
CONECT      N2     3 C5   C10  HN2
CONECT      C10    3 N2   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   HC6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C6   O7   C8   HC7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   HC8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9  HC91 HC92
CONECT      O9     2 C9   HO9
CONECT     HO1B    1 O1B
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HC6    1 C6
CONECT      HO6    1 O6
CONECT      HC7    1 C7
CONECT      HO7    1 O7
CONECT      HC8    1 C8
CONECT      HO8    1 O8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HO9    1 O9
END   
HET    HMN             42
HETNAM     HMN 2,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDO NONANOIC AC
HETNAM   2 HMN ID
FORMUL      HMN    C11 H21 N1 O9

RESIDUE   HMO     32
CONECT      C1     3 C2   C6   O19
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O18
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   O10  H9
CONECT      O10    2 C5   C9
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C14  H17
CONECT      O18    1 C7
CONECT      O19    2 C1   C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    HMO             32
HETSYN     HMO ISOFORMONONETIN
HETNAM     HMO 4'-HYDROXY-7-METHOXYISOFLAVONE
FORMUL      HMO    C16 H12 O4

RESIDUE   HMP     25
CONECT      C1     3 O1   C2   N
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C1'  H2
CONECT      C3     3 C2   O3   O4
CONECT      O3     1 C3
CONECT      O4     2 C3   HO4
CONECT      C1'    4 C2   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3'  C4'  H2'
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT      C4'    4 C2' H4'1 H4'2 H4'3
CONECT      N      3 C1   O5   HN
CONECT      O5     2 N    HO5
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
CONECT      HN     1 N
CONECT      HO5    1 O5
END   
HET    HMP             25
HETNAM     HMP 1-HYDROXYAMINE-2-ISOBUTYLMALONIC ACID
FORMUL      HMP    C7 H13 N1 O4

RESIDUE   HMR     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH2  HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 O    CH2  OXT
CONECT      O      1 C
CONECT      CH2    4 CA   C    HC1  HC2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HC1    1 CH2
CONECT      HC2    1 CH2
CONECT      HXT    1 OXT
END   
HET    HMR             29
HETNAM     HMR BETA-HOMOARGININE
FORMUL      HMR    C7 H16 N4 O2

RESIDUE   HMU     16
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H2
CONECT      C4     3 N3   O4   C5
CONECT      O3     2 CM5  H3
CONECT      O4     1 C4
CONECT      C5     3 C4   CM5  C6
CONECT      CM5    4 O3   C5  HM51 HM52
CONECT      C6     3 N1   C5   H6
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 O3
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT      H6     1 C6
END   
HET    HMU             16
HETSYN     HMU 5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE
HETNAM     HMU 5-HYDROXYMETHYL URACIL
FORMUL      HMU    C5 H6 N2 O3

RESIDUE   HNA     28
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C13    3 C3   C14  O13
CONECT      C14    3 C13  C15  C25
CONECT      C15    3 C14  C16  C22
CONECT      C16    3 C2   C15  O16
CONECT      C22    3 C15  C23  O22
CONECT      C23    3 C22  C24 HC23
CONECT      C24    3 C23  C25 HC24
CONECT      C25    3 C14  C24 HC25
CONECT      O16    1 C16
CONECT      O13    1 C13
CONECT      O1     2 C1   HO1
CONECT      O22    2 C22 HO22
CONECT      N4     3 C4   O4B  O4A
CONECT      O4B    1 N4
CONECT      O4A    1 N4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC23    1 C23
CONECT     HC24    1 C24
CONECT     HC25    1 C25
CONECT      HO1    1 O1
CONECT     HO22    1 O22
END   
HET    HNA             28
HETNAM     HNA 1,8-DI-HYDROXY-4-NITRO-ANTHRAQUINONE
FORMUL      HNA    C14 H7 N1 O6

RESIDUE   HNE     27
CONECT      C1     3 C2   O11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O10  H4
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      O10    2 C4   H10
CONECT      O11    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H10    1 O10
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      H1     1 C1
END   
HET    HNE             27
HETNAM     HNE (2E,4R)-4-HYDROXYNON-2-ENAL
FORMUL      HNE    C9 H16 O2

RESIDUE   HNI     75
CONECT      NI     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 NI   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 NI   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 NI   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 NI   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    HNI             75
HETNAM     HNI PROTOPORPHYRIN IX CONTAINING NI(II)
FORMUL      HNI    C34 H32 N4 Ni1 O4

RESIDUE   HNP     30
CONECT      C1     4 C2   O2   H11  H12
CONECT      C2     4 C1   C5   O5   H2
CONECT      C3     4 C4   C7   N1   O5
CONECT      C4     4 C3   C5   O7   H4
CONECT      C5     4 C2   C4   O6   H5
CONECT      C6     3 N1   N2   O9
CONECT      C7     3 C3   N2   O8
CONECT      N1     3 C3   C6   HN1
CONECT      N2     3 C6   C7   HN2
CONECT      O1     1 P1
CONECT      O2     2 C1   P1
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      O5     2 C2   C3
CONECT      O6     2 C5   HO6
CONECT      O7     2 C4   HO7
CONECT      O8     1 C7
CONECT      O9     1 C6
CONECT      P1     4 O1   O2   O3   O4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO7    1 O7
END   
HET    HNP             30
HETNAM     HNP HYDANTOCIDIN-5'-MONOPHOSPHATE
FORMUL      HNP    C7 H11 N2 O9 P1

RESIDUE   HNT     27
CONECT      C1     4 C2   C8A  H11  H12
CONECT      C2     4 C1   C22  N41  H2
CONECT      O2     1 N1
CONECT      C4     4 C4A  N41 H41A  H42
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   N1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      O22    2 C22  H22
CONECT      C22    4 C2   O22 H221 H222
CONECT      C8A    3 C1   C8   C4A
CONECT      N1     3 O2   C6   O3
CONECT      O3     1 N1
CONECT      C4A    3 C4   C5   C8A
CONECT      N41    3 C2   C4   H41
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H22    1 O22
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H41    1 N41
END   
HET    HNT             27
HETSYN     HNT 3(R)-HYDROXYMETHYL 7-NITRO 1,2,3,4-TETRAHYDROISOQUINOLI
HETSYN   2 HNT NE
HETNAM     HNT [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHAN
HETNAM   2 HNT OL
FORMUL      HNT    C10 H12 N2 O3

RESIDUE    HO      1
END   
HET    HO               1
HETNAM     HO  HOLMIUM ATOM
FORMUL      HO     Ho1

RESIDUE   HO3      1
END   
HET    HO3              1
HETNAM     HO3 HOLMIUM (III) ATOM
FORMUL      HO3    Ho1 3+

RESIDUE   HOA      5
CONECT      N      3 O    HN1  HN2
CONECT      O      2 N    HO
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO     1 O
END   
HET    HOA              5
HETNAM     HOA HYDROXYAMINE
FORMUL      HOA    H3 N1 O1

RESIDUE   HOB    109
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  O4'  O1   H1'
CONECT      O4'    2 C4'  C1'
CONECT      O1     2 C1'  C2
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   H5
CONECT      C6     3 N5   O8   O7
CONECT      O8     2 C6   C9
CONECT      C9     4 O8   C14  C10  H9
CONECT      C14    4 C9   C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11  C19  C15
CONECT      C11    3 C12  C10  C16
CONECT      C10    4 C9   C11 H101 H102
CONECT      C16    3 C11  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C23  H18
CONECT      C19    4 C12  C18  C20  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C27  C24
CONECT      C23    4 C18  C22  C25  H23
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C22  C26  C28  H27
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33 H351 H352 H353
CONECT      C24    4 C22 H241 H242 H243
CONECT      C15    4 C12 H151 H152 H153
CONECT      O7     1 C6
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 N5
CONECT      H9     1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    HOB            109
HETNAM     HOB CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-BETA-D-GLYC
HETNAM   2 HOB ERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE
FORMUL      HOB    C36 H62 N1 O9 P1

RESIDUE   HOC     27
CONECT      C8     4 C7   H81  H82  H83
CONECT      C7     4 C8   C6   H71  H72
CONECT      OH     2 C2   HOH
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 OH   C1   C3   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C7   C5   H61  H62
CONECT      O1A    2 C1   H1A
CONECT      O1B    1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HOH    1 OH
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1A    1 O1A
END   
HET    HOC             27
HETNAM     HOC (2S)-2-HYDROXYOCTANOIC ACID
FORMUL      HOC    C8 H16 O3

RESIDUE   HOE     57
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O1
CONECT      C7     3 C3   N1   N2
CONECT      C8     3 C9   C13  N1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  N2
CONECT      C14    3 C10  N3   N4
CONECT      C15    3 C16  C20  N3
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N5
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  N4
CONECT      C21    4 C22  N5  H211 H212
CONECT      C22    4 C21  N6  H221 H222
CONECT      C23    4 C24  N6  H231 H232
CONECT      C24    4 C23  N5  H241 H242
CONECT      C25    4 N6  H251 H252 H253
CONECT      N1     3 C7   C8   HN1
CONECT      N2     2 C7   C13
CONECT      N3     3 C14  C15  HN3
CONECT      N4     2 C14  C20
CONECT      N5     3 C17  C21  C24
CONECT      N6     4 C22  C23  C25  HN6
CONECT      O1     2 C6   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN6    1 N6
CONECT      HO1    1 O1
END   
HET    HOE             57
HETSYN     HOE HOECHST 33258
HETNAM     HOE 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI
HETNAM   2 HOE -BENZIMIDAZOLE
FORMUL      HOE    C25 H25 N6 O1 1+

RESIDUE   HOH      3
CONECT      O      2 H1   H2
CONECT      H1     1 O
CONECT      H2     1 O
END   
HET    HOH              3
HETNAM     HOH WATER
FORMUL      HOH    H2 O1

RESIDUE   HOL    109
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  O4'  O1   H1'
CONECT      O4'    2 C4'  C1'
CONECT      O1     2 C1'  C2
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   H5
CONECT      C6     3 N5   O8   O7
CONECT      O8     2 C6   C9
CONECT      C9     4 O8   C14  C10  H9
CONECT      C14    4 C9   C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11  C19  C15
CONECT      C11    3 C12  C10  C16
CONECT      C10    4 C9   C11 H101 H102
CONECT      C16    3 C11  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C23  H18
CONECT      C19    4 C12  C18  C20  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C27  C24
CONECT      C23    4 C18  C22  C25  H23
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C22  C26  C28  H27
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33 H351 H352 H353
CONECT      C24    4 C22 H241 H242 H243
CONECT      C15    4 C12 H151 H152 H153
CONECT      O7     1 C6
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 N5
CONECT      H9     1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    HOL            109
HETNAM     HOL CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-ALPHA-D-GLY
HETNAM   2 HOL CERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE
FORMUL      HOL    C36 H62 N1 O9 P1

RESIDUE   HOM     28
CONECT      CA     3 CA2  CA9  CB
CONECT      CA2    3 CA   OA2  OA3
CONECT      CA3    3 CA4  CA8  OA3
CONECT      CA4    3 CA3  CA5 HA41
CONECT      CA5    3 CA4  CA6  OA4
CONECT      CA6    3 CA5  CA7 HA61
CONECT      CA7    3 CA6  CA8 HA71
CONECT      CA8    3 CA3  CA7  CA9
CONECT      CA9    3 CA   CA8  CB8
CONECT      CB     4 CA   CB7  HB1  HB2
CONECT      CB7    4 CB   OA1 HB71 HB72
CONECT      CB8    4 CA9 HB81 HB82 HB83
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA3
CONECT      OA4    2 CA5 HO41
CONECT      OA1    2 CB7 HO11
CONECT     HA41    1 CA4
CONECT     HA61    1 CA6
CONECT     HA71    1 CA7
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB71    1 CB7
CONECT     HB72    1 CB7
CONECT     HB81    1 CB8
CONECT     HB82    1 CB8
CONECT     HB83    1 CB8
CONECT     HO41    1 OA4
CONECT     HO11    1 OA1
END   
HET    HOM             28
HETNAM     HOM 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN
FORMUL      HOM    C12 H12 O4

RESIDUE   HOP     55
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C4   C12  C8   H7
CONECT      C12    4 C7   C11 H121 H122
CONECT      C11    4 C12  C10  O19  H11
CONECT      C10    4 C11  C9   C13  H10
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C7   C9   H81  H82
CONECT      C13    3 C10  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O19    2 C11  HO9
CONECT      C20    3 C16  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  HN2
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  HO8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO9    1 O19
CONECT      HN2    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
xxCONECT      HO8    1 O28
END   
HET    HOP             55
HETSYN     HOP OXY-COPE-HAPTEN
HETNAM     HOP (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANO
HETNAM   2 HOP L
FORMUL      HOP    C23 H27 N1 O4

RESIDUE   HOQ     37
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     4 C1   C21  C3   H2
CONECT      C21    4 C2   O22  C9   C10
CONECT      O22    2 C21  HOM
CONECT      C3     4 C2   S4   N7   H3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C51  C52  C6
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C6     4 C5   C8   N7   H6
CONECT      C8     3 C6   O81  O82
CONECT      O81    1 C8
CONECT      O82    2 C8   HO
CONECT      N7     3 C3   C6   HN7
CONECT      C9     4 C21  H91  H92  H93
CONECT      C10    4 C21 H101 H102 H103
CONECT      HXT    1 OXT
CONECT      H2     1 C2
CONECT      HOM    1 O22
CONECT      H3     1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H6     1 C6
CONECT      HO     1 O82
CONECT      HN7    1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    HOQ             37
HETNAM     HOQ (1R)-2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETH
HETNAM   2 HOQ YL-THIAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      HOQ    C11 H19 N1 O5 S1

RESIDUE   HOZ     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   N1   H1   H2
CONECT      N1     3 C   HN11 HN12
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      H1     1 C
CONECT      H2     1 C
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    HOZ             21
HETNAM     HOZ (4S)-4,5-DIAMINOPENTANOIC ACID
FORMUL      HOZ    C5 H12 N2 O2

RESIDUE   HP1     88
CONECT      C      3 C2   C32  N8
CONECT      C1     3 C6   C10  H1
CONECT      C2     3 C    N    H2
CONECT      C3     4 N    H31  H32  H33
CONECT      C4     3 C5   C32  N
CONECT      C5     3 C4   O1   N1
CONECT      C6     3 C1   C8   N1
CONECT      C8     3 C6   N3   H8
CONECT      C9     4 N3   H91  H92  H93
CONECT      C10    3 C1   C11  N3
CONECT      C11    3 C10  O2   N4
CONECT      C12    3 C13  C14  N4
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C12  N5   H14
CONECT      C15    4 N5  H151 H152 H153
CONECT      C16    3 C13  C23  N5
CONECT      C18    4 C19  N6  H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N7  H201 H202
CONECT      C21    4 N7  H211 H212 H213
CONECT      C22    4 N7  H221 H222 H223
CONECT      C23    3 C16  O3   N11
CONECT      C24    3 C25  O4   N8
CONECT      C25    3 C24  N9   N10
CONECT      C26    3 C27  N10  H26
CONECT      C27    3 C26  N9   H27
CONECT      C28    4 N9  H281 H282 H283
CONECT      C29    4 C30  N11 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O5   N6
CONECT      C32    3 C    C4   O6
CONECT      O1     1 C5
CONECT      O2     1 C11
CONECT      O3     1 C23
CONECT      O4     1 C24
CONECT      O5     1 C31
CONECT      O6     1 C32
CONECT      N      3 C2   C3   C4
CONECT      N1     3 C5   C6   HN1
CONECT      N3     3 C8   C9   C10
CONECT      N4     3 C11  C12  HN4
CONECT      N5     3 C14  C15  C16
CONECT      N6     3 C18  C31  HN6
CONECT      N7     3 C20  C21  C22
CONECT      N8     3 C    C24  HN8
CONECT      N9     3 C25  C27  C28
CONECT      N10    2 C25  C26
CONECT      N11    3 C23  C29  H11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT      HN6    1 N6
CONECT      HN8    1 N8
CONECT      H11    1 N11
END   
HET    HP1             88
HETSYN     HP1 IMIDAZOLE-HYDROXYPYRROLE-PYRROLE-PYRROLE-BETA ALANINE-D
HETSYN   2 HP1 IMETHYLAMINO PROPYLAMIDE
HETNAM     HP1 IMIDAZOLE-PYRROLE-HYDROXYPYRROLE POLYAMIDE
FORMUL      HP1    C31 H40 N11 O6 1+

RESIDUE   HP2     89
CONECT      N1     3 C6   C5   HN1
CONECT      C1     3 C6   C10  O6
CONECT      C8     3 N3   C6   H8
CONECT      N3     3 C8   C9   C10
CONECT      C6     3 N1   C1   C8
CONECT      C9     4 N3   H91  H92  H93
CONECT      C10    3 C1   N3   C11
CONECT      C11    3 C10  O2   N4
CONECT      O2     1 C11
CONECT      N4     3 C11  C12  HN4
CONECT      C12    3 N4   C13  C14
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C12  N5   H14
CONECT      N5     3 C14  C15  C16
CONECT      C15    4 N5  H151 H152 H153
CONECT      C16    3 C13  N5   C23
CONECT      C23    3 C16  O3   N11
CONECT      O3     1 C23
CONECT      N7     3 C21  C22  C20
CONECT      C21    4 N7  H211 H212 H213
CONECT      C22    4 N7  H221 H222 H223
CONECT      C20    4 N7   C19 H201 H202
CONECT      C18    4 C19  N6  H181 H182
CONECT      C19    4 C20  C18 H191 H192
CONECT      N6     3 C18  C31  HN6
CONECT      C3     4 N    H31 H32A  H33
CONECT      N      3 C3   C2   C4
CONECT      C2     3 N    C    H2
CONECT      N8     3 C    C24  HN8
CONECT      C      3 C2   N8   C32
CONECT      C32    3 C    C4   H32
CONECT      C4     3 N    C32  C5
CONECT      C5     3 N1   C4   O1
CONECT      O1     1 C5
CONECT      C28    4 N9  H281 H282 H283
CONECT      N9     3 C28  C27  C25
CONECT      C27    3 N9   C26  H27
CONECT      C26    3 C27  N10  H26
CONECT      N10    2 C26  C25
CONECT      C25    3 N9   N10  C24
CONECT      C24    3 N8   C25  O4
CONECT      O4     1 C24
CONECT      O5     1 C31
CONECT      C31    3 N6   O5   C30
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  N11 H291 H292
CONECT      N11    3 C23  C29  H11
CONECT      O6     2 C1   HO6
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN4    1 N4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN6    1 N6
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H2     1 C2
CONECT      HN8    1 N8
CONECT      H32    1 C32
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H11    1 N11
CONECT      HO6    1 O6
END   
HET    HP2             89
HETSYN     HP2 IMIDAZOLE-PYRROLE-HYDROXYPYRROLE-PYRROLE-BETA ALANINE-D
HETSYN   2 HP2 IMETHYLAMINO PROPYLAMIDE
HETNAM     HP2 HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE
FORMUL      HP2    C31 H41 N11 O6

RESIDUE   HP3     13
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    HP3             13
HETNAM     HP3 2,3-PROPANDIOL
FORMUL      HP3    C3 H8 O2

RESIDUE   HP6     23
CONECT      C20    4 C21 H201 H202 H203
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    HP6             23
HETNAM     HP6 HEPTANE
FORMUL      HP6    C7 H16

RESIDUE   HPA     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H8     1 C8
END   
HET    HPA             14
HETNAM     HPA HYPOXANTHINE
FORMUL      HPA    C5 H4 N4 O1

RESIDUE   HPB     27
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C1'  H41  H42
CONECT      C1'    3 C4   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O2     2 C2   HO2
CONECT      N3     3 C3  HN31 HN32
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO2    1 O2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    HPB             27
HETNAM     HPB 2-HYDROXY-3-AMINO-4-PHENYL BUTANE
FORMUL      HPB    C10 H15 N1 O1

RESIDUE   HPC     25
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CH
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CH     4 C   HCH1 HCH2 HCH3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     HCH1    1 CH
CONECT     HCH2    1 CH
CONECT     HCH3    1 CH
END   
HET    HPC             25
HETNAM     HPC 3-AMINO-4-PHENYL-BUTAN-2-ONE
FORMUL      HPC    C10 H13 N1 O1

RESIDUE   HPD     26
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O5'    2 P    C5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O4'    2 C4' HO'4
CONECT      O3'    2 C3' HO'3
CONECT      C1'    4 O1'  C2' H1'1 H1'2
CONECT      O1'    2 C1' HO'1
CONECT      C3'    4 O3'  C4'  C2'  H3'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO'4    1 O4'
CONECT     HO'3    1 O3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     HO'1    1 O1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    HPD             26
HETSYN     HPD OPEN FORM OF 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
HETNAM     HPD 1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE
FORMUL      HPD    C5 H13 O7 P1

RESIDUE   HPE     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   CE1  CE2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CE1  CH   HZ1
CONECT      CZ2    3 CE2  CH   HZ2
CONECT      CH     3 CZ1  CZ2  HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HH     1 CH
CONECT      HXT    1 OXT
END   
HET    HPE             26
HETNAM     HPE HOMOPHENYLALANINE
FORMUL      HPE    C10 H13 N1 O2

RESIDUE   HPF     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   HO7
CONECT      N8     3 C5   C9   HN8
CONECT      C9     4 N8   C10  O17  H9
CONECT      C10    4 C9   C11  O18  H10
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C11  P13
CONECT      P13    4 O12  O14  O15  O16
CONECT      O14    2 P13  H14
CONECT      O15    2 P13  H15
CONECT      O16    1 P13
CONECT      O17    2 C9   H17
CONECT      O18    2 C10  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT      H14    1 O14
xxCONECT      H15    1 O15
CONECT      H17    1 O17
CONECT      H18    1 O18
END   
HET    HPF             32
HETNAM     HPF 1-[(2-HYDROXYLPHENYL)AMINO]3-GLYCEROLPHOSPHATE
FORMUL      HPF    C9 H14 N1 O7 P1

RESIDUE   HPG     13
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      HO1    1 O1
END   
HET    HPG             13
HETNAM     HPG HYDROXYPROPYLOXY GROUP
FORMUL      HPG    C3 H8 O2

RESIDUE   HPH     25
CONECT      C      4 O    OXT  CA   HC
CONECT      O      2 C    HO
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HC     1 C
CONECT      HO     1 O
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    HPH             25
HETNAM     HPH PHENYLALANINDIOL
FORMUL      HPH    C9 H13 N1 O2

RESIDUE   HPI     59
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    4 C04  C08 H071 H072
CONECT      C08    4 C07  N09  C22  H08
CONECT      N09    3 C08  C10  H09
CONECT      C10    4 N09  C11  C19  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C10  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  H21
CONECT      C22    3 C08  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  C26  C29  H25
CONECT      C26    3 C25  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26 H281 H282
CONECT      C29    4 C25  C30 H291 H292
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H31
CONECT      O32    1 C30
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H08    1 C08
CONECT      H09    1 N09
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
xxCONECT      H21    1 O21
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
xxCONECT      H31    1 O31
END   
HET    HPI             59
HETNAM     HPI N-(1-CARBOXY-3-PHENYLPROPYL)PHENYLALANYL-ALPHA-ASPARAGI
HETNAM   2 HPI NE
FORMUL      HPI    C23 H27 N3 O6

RESIDUE   HPK     25
CONECT      CB3    3 CB4  CB2  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB5  CB1  HB6
CONECT      CB1    3 CB6  CB2  CA6
CONECT      CB2    3 CB3  CB1  HB2
CONECT      CA6    3 CB1  OA4  CA5
CONECT      OA4    1 CA6
CONECT      CA5    4 CA6  CA4 HA51 HA52
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA3  OA3  CA1
CONECT      OA3    1 CA2
CONECT      CA1    3 CA2  OA2  OA1
CONECT      OA2    1 CA1
CONECT      OA1    1 CA1
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HB2    1 CB2
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT      HA4    1 CA4
CONECT      HA3    1 CA3
END   
HET    HPK             25
HETNAM     HPK (3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE
FORMUL      HPK    C12 H9 O4 1-

RESIDUE   HPL     27
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C12  H51  H52
CONECT      C6     4 C1   H61  H62  H63
CONECT      C12    4 C5   N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  O16  H14
CONECT      O16    1 C14
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT      H14    1 C14
END   
HET    HPL             27
HETSYN     HPL N-HEPTYLFORMAMIDE
HETNAM     HPL HEPTYLFORMAMIDE
FORMUL      HPL    C8 H17 N1 O1

RESIDUE   HPM     70
CONECT      C1     4 C2   N6  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   N6  H5C1 H5C2
CONECT      N6     3 C1   C5   C7
CONECT      C7     4 N6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   O39  H8
CONECT      C9     4 C8   O10 H9C1 H9C2
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C11  C13  O37
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  N17
CONECT      C16    3 C11  C15  H16
CONECT      N17    2 C15  C18
CONECT      C18    3 N17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 C14  N19  N21
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  N26  N28
CONECT      N26    2 C25  C27
CONECT      C27    3 C22  N26  H27
CONECT      N28    3 C25  C29  H28
CONECT      C29    3 N28  C30  O36
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      O36    1 C29
CONECT      O37    2 C12  C38
CONECT      C38    4 O37 H381 H382 H383
CONECT      O39    2 C8   H39
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H28    1 N28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H39    1 O39
END   
HET    HPM             70
HETNAM     HPM N-{5-[(7-{[(2S)-2-HYDROXY-3-PIPERIDIN-1-YLPROPYL]OXY}-6
HETNAM   2 HPM -METHOXYQUINAZOLIN-4-YL)AMINO]PYRIMIDIN-2-YL}BENZAMIDE
FORMUL      HPM    C28 H31 N7 O4

RESIDUE   HPN     24
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    HPN             24
HETNAM     HPN HEPTANAMIDE
FORMUL      HPN    C7 H15 N1 O1

RESIDUE   HPO     27
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   O1
CONECT      C7     4 C6   P1   H71  H72
CONECT      O1     1 C6
CONECT      P1     4 C7   O2   O3   O4
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
END   
HET    HPO             27
HETNAM     HPO 2-OXOHEPTYLPHOSPHONIC ACID
FORMUL      HPO    C7 H15 O4 P1

RESIDUE   HPP     22
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O1   O2
CONECT      O1     1 C9
CONECT      O2     2 C9   HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO2    1 O2
END   
HET    HPP             22
HETNAM     HPP HYDROXYPHENYL PROPIONIC ACID
FORMUL      HPP    C9 H10 O3

RESIDUE   HPQ     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   CE1  CE2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CE1  CH   HZ1
CONECT      CZ2    3 CE2  CH   HZ2
CONECT      CH     3 CZ1  CZ2  HH1
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HH1    1 CH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    HPQ             28
HETNAM     HPQ HOMOPHENYLALANINYLMETHANE
FORMUL      HPQ    C11 H15 N1 O1

RESIDUE   HPR     33
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   HO6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     4 N7   N9   H81  H82
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      H2     1 C2
CONECT      HO6    1 O6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    HPR             33
HETNAM     HPR 6-HYDROXY-7,8-DIHYDRO PURINE NUCLEOSIDE
FORMUL      HPR    C10 H14 N4 O5

RESIDUE   HPS     18
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C1   C5   H6
CONECT      O12    2 C5   P13
CONECT      P13    4 O12  O14  O15  O16
CONECT      O14    2 P13  H14
CONECT      O15    2 P13  H15
CONECT      O16    1 P13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
xxCONECT      H14    1 O14
xxCONECT      H15    1 O15
END   
HET    HPS             18
HETSYN     HPS PHENYLPHOSPHATE
HETNAM     HPS PHENYL DIHYDROGEN PHOSPHATE
FORMUL      HPS    C6 H7 O4 P1

RESIDUE   HPT     25
CONECT      O2     1 C2
CONECT      C3     3 C4   C5   C2
CONECT      C4     4 C3   H43  H42  H41
CONECT      C5     3 C3   N1   C11
CONECT      C1     3 N1   N2   O1
CONECT      N1     3 C5   C1   H1
CONECT      C2     3 O2   C3   N2
CONECT      N2     3 C1   C2   H2
CONECT      O1     1 C1
CONECT      O3     2 C13  H3
CONECT      C11    4 C5   C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 O3   C12 H132 H131
CONECT      H43    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 O3
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
END   
HET    HPT             25
HETNAM     HPT 6-HYDROXYPROPYLTHYMINE
FORMUL      HPT    C8 H12 N2 O3

RESIDUE   HPX     26
CONECT      CB3    3 CB4  CB2  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB5  CB1  HB6
CONECT      CB1    3 CB6  CB2  CA6
CONECT      CB2    3 CB3  CB1  HB2
CONECT      CA6    3 CB1  OA4  CA5
CONECT      OA4    1 CA6
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  H1
CONECT      CA2    3 CA3  OA3  CA1
CONECT      OA3    2 CA2  HA3
CONECT      CA1    3 CA2  OA2  OA1
CONECT      OA2    2 CA1  HA2
CONECT      OA1    1 CA1
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HB2    1 CB2
CONECT      HA5    1 CA5
CONECT      HA4    1 CA4
CONECT      H1     1 CA3
CONECT      HA3    1 OA3
xxCONECT      HA2    1 OA2
END   
HET    HPX             26
HETNAM     HPX (2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID
FORMUL      HPX    C12 H10 O4

RESIDUE   HPY     14
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     4 N3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    HPY             14
HETNAM     HPY 4-HYDROXY-3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE
FORMUL      HPY    C4 H6 N2 O2

RESIDUE   HPZ     26
CONECT      CB3    3 CB4  CB2  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB5  CB1  HB6
CONECT      CB1    3 CB6  CB2  CA6
CONECT      CB2    3 CB3  CB1  HB2
CONECT      CA6    3 CB1  OA4  CA5
CONECT      OA4    1 CA6
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA3  OA3  CA1
CONECT      OA3    2 CA2 HOA3
CONECT      CA1    3 CA2  OA2  OA1
CONECT      OA2    1 CA1
CONECT      OA1    2 CA1 HOA1
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HB2    1 CB2
CONECT      HA5    1 CA5
CONECT      HA4    1 CA4
CONECT      HA3    1 CA3
CONECT     HOA3    1 OA3
xxCONECT     HOA1    1 OA1
END   
HET    HPZ             26
HETNAM     HPZ (2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID
FORMUL      HPZ    C12 H10 O4

RESIDUE    HQ     40
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C10  C4
CONECT      C10    3 C5   C9   N1
CONECT      C9     3 C8   C10  H9
CONECT      C4     3 C5   C3   O4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   C11
CONECT      N1     3 C10  C2   O1
CONECT      O4     2 C4   HO4
CONECT      C11    4 C2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      O1     1 N1
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    HQ              40
HETNAM     HQ  2-HEPTYL-1,4-DIHYDROXY-QUINOLINIUM
FORMUL      HQ     C16 H21 N1 O2

RESIDUE   HQC     59
CONECT      O33    1 C20
CONECT      C20    3 O33  C17  H20
CONECT      C17    4 C20  C9   N1   H17
CONECT      C9     4 C17  C11  H91  H92
CONECT      C11    3 C9   O32  O29
CONECT      O32    1 C11
CONECT      O29    2 C11  H29
CONECT      N1     3 C17  C19  HN1
CONECT      C19    3 N1   O30  C10
CONECT      O30    1 C19
CONECT      C10    4 C19  C14  C12  H10
CONECT      C14    3 C10  S35  C5
CONECT      S35    2 C14  C7
CONECT      C7     3 S35  C15  H7
CONECT      C15    3 C7   C5   H15
CONECT      C5     3 C14  C15  H5
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    4 C12  C6  H131 H132
CONECT      C6     4 C13  C16  H61  H62
CONECT      C16    4 C6   N3  H161 H162
CONECT      N3     3 C16  C8   HN3
CONECT      C8     3 N3   O31  C18
CONECT      O31    1 C8
CONECT      C18    3 C8   N2   C24
CONECT      N2     2 C18  C21
CONECT      C24    3 C18  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C4   C21
CONECT      C4     3 C22  C27  H4
CONECT      C21    3 N2   C22  C25
CONECT      C25    3 C21  O28  C26
CONECT      O28    2 C25  H28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C4   C26  H27
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H91    1 C9
CONECT      H92    1 C9
xxCONECT      H29    1 O29
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT      H5     1 C5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HN3    1 N3
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H4     1 C4
CONECT      H28    1 O28
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    HQC             59
HETNAM     HQC 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHE
HETNAM   2 HQC N-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID
FORMUL      HQC    C24 H25 N3 O6 S1

RESIDUE   HQL     55
CONECT      C1     3 C2   C22  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C21
CONECT      C5     4 C4   O1   C15  H5
CONECT      O1     2 C5   C6
CONECT      C6     4 O1   C7   C14  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N1   H81  H82
CONECT      N1     3 C8   C9   C13
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  N2   N5
CONECT      N2     3 C12  N3   HN1
CONECT      N3     2 N2   N4
CONECT      N4     2 N3   N5
CONECT      N5     2 C12  N4
CONECT      C13    4 N1   C14 H131 H132
CONECT      C14    4 C6   C13 H141 H142
CONECT      C15    3 C5   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C4   C22  H21
CONECT      C22    3 C1   C21  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HN1    1 N2
END   
HET    HQL             55
HETSYN     HQL HQL-79
HETNAM     HQL 4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERI
HETNAM   2 HQL DINE
FORMUL      HQL    C22 H27 N5 O1

RESIDUE   HQO     40
CONECT      C1     3 O1   C2   C10
CONECT      O1     2 C1  HO11
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   N1   C11
CONECT      N1     3 C3   O4   C5
CONECT      O4     1 N1
CONECT      C5     3 N1   C6   C10
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C3   C13 H111 H112
CONECT      C12    4 C13  C14 H121 H122
CONECT      C13    4 C11  C12 H131 H132
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT     HO11    1 O1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    HQO             40
HETSYN     HQO 2-HEPTYL-1-OXY-QUINOLIN-4-OL
HETNAM     HQO 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE
FORMUL      HQO    C16 H21 N1 O2

RESIDUE   HQP     45
CONECT      CAL    4 CAM  CBB HAL1 HAL2
CONECT      CAM    4 CAL  CBB HAM1 HAM2
CONECT      CBB    4 CAL  CAM  CAX  HBB
CONECT      CAX    3 CBB  CAK  NAS
CONECT      CAK    3 CAX  CAV  HAK
CONECT      NAS    3 CAX  NAN  HAS
CONECT      NAN    2 NAS  CAV
CONECT      CAV    3 CAK  NAN  NAR
CONECT      NAR    3 CAV  C6   HAR
CONECT      C6     3 NAR  N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   CAJ  C4
CONECT      CAJ    3 C5   CAD  HAJ
CONECT      CAD    3 CAJ  CAC  HAD
CONECT      CAC    3 CAD  CAI  HAC
CONECT      CAI    3 CAC  C4   HAI
CONECT      C4     3 C5   CAI  N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NAQ
CONECT      NAQ    2 C2   CAU
CONECT      CAU    3 NAQ  CAG  CAH
CONECT      CAG    3 CAU  CAE  HAG
CONECT      CAE    3 CAG  CAT  HAE
CONECT      CAT    4 CAE  CAB  CAF  HAT
CONECT      CAB    2 CAT  NAA
CONECT      NAA    1 CAB
CONECT      CAF    3 CAT  CAH  HAF
CONECT      CAH    3 CAU  CAF  HAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HBB    1 CBB
CONECT      HAK    1 CAK
CONECT      HAS    1 NAS
CONECT      HAR    1 NAR
CONECT      HAJ    1 CAJ
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAT    1 CAT
END   
HET    HQP             45
HETNAM     HQP 4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-
HETNAM   2 HQP 2-YL}IMINO)CYCLOHEXA-2,5-DIENE-1-CARBONITRILE
FORMUL      HQP    C21 H17 N7

RESIDUE   HQQ     37
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   C7   C8
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O11    2 C11  C14
CONECT      C14    3 O11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    HQQ             37
HETNAM     HQQ 5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE
FORMUL      HQQ    C17 H14 N2 O4

RESIDUE   HQU     21
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   C3   C
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C      3 C2   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      O3     2 C3   HO3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    HQU             21
HETNAM     HQU 3-HYDROXYQUINALDIC ACID
FORMUL      HQU    C10 H7 N1 O3

RESIDUE   HR1     74
CONECT      N1     3 C6   C2   C12
CONECT      C4     3 C26  C23  H4
CONECT      C5     3 C1   C27  C12
CONECT      C6     4 N1   C13  C14  H6
CONECT      C7     4 C8   C12  H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C10    4 C9   C11 H101 H102
CONECT      C13    4 C6  H131 H132 H133
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C29  H17
CONECT      C20    3 C17  C26  N2
CONECT      C21    3 C24  C27  H21
CONECT      C22    3 C28  C25  H22
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C4   C20  H26
CONECT      C28    3 C22  C19  H28
CONECT      O1     1 C3
CONECT      C3     3 O1   C2   N2
CONECT      C2     3 N1   C3   C1
CONECT      C14    4 C6  H141 H142 H143
CONECT      C1     3 C5   C2   C31
CONECT      C31    3 C1   C25  C16
CONECT      C25    3 C22  C31  H25
CONECT      C16    3 C31  C19  N2
CONECT      C19    3 C28  C16  H19
CONECT      N2     3 C20  C3   C16
CONECT      C23    3 C4   C29  H23
CONECT      C29    3 C17  C23  H29
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      C18    3 C15  C27  H18
CONECT      F1     1 C30
CONECT      C12    3 N1   C5   C7
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C11    4 C10  O3   C35  H11
CONECT      O3     2 C11  HO3
CONECT      C35    4 C11  C36 H351 H352
CONECT      C36    3 C35  O7   O6
CONECT      O7     2 C36  HO7
CONECT      O6     1 C36
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H25    1 C25
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      HO7    1 O7
END   
HET    HR1             74
HETNAM     HR1 (3R,5R)-7-[1-(4-FLUOROPHENYL)-3-ISOPROPYL-4-OXO-5-PHENY
HETNAM   2 HR1 L-4,5-DIHYDRO-3H-PYRROLO[2,3-C]QUINOLIN-2-YL]-3,5-DIHYD
HETNAM   3 HR1 ROXYHEPTANOIC ACID
FORMUL      HR1    C33 H33 F1 N2 O5

RESIDUE   HR2     73
CONECT      N1     3 C10  C3   C1
CONECT      C4     3 C5   C6   C1
CONECT      C5     3 C4   C9   C3
CONECT      C6     4 C4   C2   H61  H62
CONECT      C7     3 C15  F1   C18
CONECT      C8     3 C15  C9   H8
CONECT      C10    4 N1   C12  C11  H10
CONECT      C13    3 N15  O14  C1
CONECT      C15    3 C7   C8   H15
CONECT      C17    3 C28  N15  C32
CONECT      C20    4 C21  C19 H201 H202
CONECT      C21    4 C20  C22  O33  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C24    4 C23  C25 H241 H242
CONECT      C28    3 C17  C29  H28
CONECT      F1     1 C7
CONECT      C9     3 C5   C8   C14
CONECT      C14    3 C9   C18  H14
CONECT      C18    3 C7   C14  H18
CONECT      C3     3 N1   C5   C19
CONECT      C19    4 C20  C3  H191 H192
CONECT      O33    2 C21 HO33
CONECT      C23    4 C22  C24  O34  H23
CONECT      O34    2 C23 HO34
CONECT      C25    3 C24  O27  O26
CONECT      O27    1 C25
CONECT      O26    2 C25 HO26
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
CONECT      C2     4 C6   C16 H21A  H22
CONECT      C16    4 C2   N15 H161 H162
CONECT      N15    3 C13  C17  C16
CONECT      O14    1 C13
CONECT      C1     3 N1   C4   C13
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C17  C31  H32
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H28    1 C28
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     HO33    1 O33
CONECT      H23    1 C23
CONECT     HO34    1 O34
xxCONECT     HO26    1 O26
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    HR2             73
HETNAM     HR2 (3R,5R)-7-[3-(4-FLUOROPHENYL)-1-ISOPROPYL-8-OXO-7-PHENY
HETNAM   2 HR2 L-1,4,5,6,7,8-HEXAHYDROPYRROLO[2,3-C]AZEPIN-2-YL]-3,5-D
HETNAM   3 HR2 IHYDROXYHEPTANOIC ACID
FORMUL      HR2    C30 H35 F1 N2 O5

RESIDUE   HRB     52
CONECT      CP5    4 CP4 HP51 HP52 HP53
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    4 CP4  CP2 HP31 HP32
CONECT      CP2    4 CP3  CP1 HP21 HP22
CONECT      CP1    4 CP2  C5  HP11 HP12
CONECT      C5     4 CP1  O1   C4   H5
CONECT      O1     2 C5   C2
CONECT      C2     4 O1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C5   C3   NE2  H4
CONECT      NE2    3 C4   CD2  CE1
CONECT      CD2    3 NE2  CG   HD2
CONECT      CE1    3 NE2  ND1  HE1
CONECT      ND1    2 CE1  CG
CONECT      CG     3 CD2  ND1  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      N      3 CA   CA1  HN
CONECT      CA1    3 N    CA2  OA1
CONECT      CA2    4 CA1 HA21 HA22 HA23
CONECT      OA1    1 CA1
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP53    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HN     1 N
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA23    1 CA2
END   
HET    HRB             52
HETNAM     HRB N-ACETYL-1-[(2R,3S,5R)-5-HYDROXY-2-PENTYLTETRAHYDROFURA
HETNAM   2 HRB N-3-YL]-L-HISTIDINE
FORMUL      HRB    C17 H27 N3 O5

RESIDUE   HRG     29
CONECT      N      3 CA  HN1A  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG'  HB1  HB2
CONECT      CG     4 CG'  CD   HG1  HG2
CONECT      CG'    4 CB   CG  HG'1 HG'2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HN1
CONECT      NH2    3 CZ  HN21 HN22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HN1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT      HXT    1 OXT
END   
HET    HRG             29
HETNAM     HRG L-HOMOARGININE
FORMUL      HRG    C7 H16 N4 O2

RESIDUE   HRI     20
CONECT      CZ     4 CH1  CH2  CL   HCZ
CONECT      CH1    4 CZ   CF1 HCH1 HCH2
CONECT      CF1    4 CH1  CI1  CI2 HCF1
CONECT      CI1    4 CF1 HI11 HI12 HI13
CONECT      CI2    4 CF1 HI21 HI22 HI23
CONECT      CH2    3 CZ   OF2  OF3
CONECT      OF2    1 CH2
CONECT      OF3    2 CH2 HOF3
CONECT      CL     1 CZ
CONECT      HCZ    1 CZ
CONECT     HCH1    1 CH1
CONECT     HCH2    1 CH1
CONECT     HCF1    1 CF1
CONECT     HI11    1 CI1
CONECT     HI12    1 CI1
CONECT     HI13    1 CI1
CONECT     HI21    1 CI2
CONECT     HI22    1 CI2
CONECT     HI23    1 CI2
xxCONECT     HOF3    1 OF3
END   
HET    HRI             20
HETNAM     HRI ALPHA-CHLOROISOCAPROIC ACID
FORMUL      HRI    C6 H11 Cl1 O2

RESIDUE   HRP     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  OX
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OX     2 CZ3  HOX
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HE3    1 CE3
CONECT      HOX    1 OX
CONECT      HXT    1 OXT
END   
HET    HRP             28
HETNAM     HRP 5-HYDROXY-L-TRYPTOPHAN
FORMUL      HRP    C11 H12 N2 O3

RESIDUE   HSA     26
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      ND1    2 CG   CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      C      4 OP4  CA   H41  H42
CONECT      OP4    2 C    P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HO2
CONECT      OP3    2 P    HO3
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 CB   C    N    HA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      H41    1 C
CONECT      H42    1 C
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
END   
HET    HSA             26
HETNAM     HSA PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROP
HETNAM   2 HSA YL]ESTER
FORMUL      HSA    C6 H12 N3 O4 P1

RESIDUE   HSE     17
CONECT      NA     3 C1   HN1  HN2
CONECT      C1     4 NA   C2   C3   H1
CONECT      C2     3 C1   O1   O2
CONECT      C3     4 C1   C4   H31  H32
CONECT      O1     1 C2
CONECT      O2     2 C2   HO2
CONECT      C4     4 C3   O3   H41  H42
CONECT      O3     2 C4   HO3
CONECT      HN1    1 NA
CONECT      HN2    1 NA
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO3    1 O3
END   
HET    HSE             17
HETNAM     HSE L-HOMOSERINE
FORMUL      HSE    C4 H9 N1 O3

RESIDUE   HSF     53
CONECT      C1     4 C2   S1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      S1     4 C1   O1S  O2S  F
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      F      1 S1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    HSF             53
HETNAM     HSF 1-HEXADECYLSULFONYL FLUORIDE
FORMUL      HSF    C16 H33 F1 O2 S1

RESIDUE   HSL     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OD
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   OD   HG2  HG3
CONECT      OD     2 C    CG
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
END   
HET    HSL             14
HETNAM     HSL HOMOSERINE LACTONE
FORMUL      HSL    C4 H7 N1 O2

RESIDUE   HSM     17
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
END   
HET    HSM             17
HETNAM     HSM HISTAMINE
FORMUL      HSM    C5 H9 N3

RESIDUE   HSO     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      H      1 C
END   
HET    HSO             20
HETNAM     HSO HISTIDINOL
FORMUL      HSO    C6 H10 N3 O1 1+

RESIDUE   HSP     32
CONECT      O1     2 P1   HO1
CONECT      O2     2 P1   HO2
CONECT      O3     1 S1
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   S1
CONECT      C3     3 C2   C4   O4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C3   HO4
CONECT      S1     3 O3   C2   C7
CONECT      C7     4 S1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   P1  H101 H102
CONECT      P1     4 O1   O2   C10  O5
CONECT      O5     1 P1
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    HSP             32
HETNAM     HSP 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID
FORMUL      HSP    C10 H15 O5 P1 S1

RESIDUE   HST     45
CONECT      N1     3 N2   CB1  HN1
CONECT      N2     2 N1   N3
CONECT      N3     2 N2   CB2
CONECT      CB1    3 N1   CB2  S
CONECT      CB2    3 N3   CB1  CB3
CONECT      CB3    3 CB2  O1   O2
CONECT      O1     1 CB3
CONECT      O2     2 CB3  HO2
CONECT      S      2 CB1  C6
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 S    C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      HN1    1 N1
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    HST             45
HETNAM     HST 4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE
FORMUL      HST    C14 H25 N3 O2 S1

RESIDUE   HSW     10
CONECT      O3     2 N2   HO3
CONECT      N2     3 O3   S1   HN2
CONECT      S1     4 N2   O2   O1   N1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      HO3    1 O3
CONECT      HN2    1 N2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    HSW             10
HETNAM     HSW N-hydroxysulfamide
FORMUL      HSW    H4 N2 O3 S1

RESIDUE    HT     56
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N1   N2
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   N2   C10
CONECT      N2     2 C7   C9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C12  N3   N4
CONECT      N3     3 C14  C15  HN3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  N4   C17
CONECT      N4     2 C14  C16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N5
CONECT      C20    3 C15  C19  H20
CONECT      N5     3 C19  C21  C24
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    4 C21  N6  H221 H222
CONECT      N6     3 C22  C23  C25
CONECT      C23    4 N6   C24 H231 H232
CONECT      C24    4 N5   C23 H241 H242
CONECT      C25    4 N6  H253 H252 H251
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      HN3    1 N3
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H251    1 C25
END   
HET    HT              56
HETSYN     HT  HOECHST 33258
HETNAM     HT  2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI
HETNAM   2 HT  -BENZIMIDAZOLE
FORMUL      HT     C25 H24 N6 O1

RESIDUE   HT1     62
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   C26
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N1   N2
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   N2   C10
CONECT      N2     2 C7   C9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C12  N3   N4
CONECT      N3     3 C14  C15  HN3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  N4   C17
CONECT      N4     2 C14  C16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N5
CONECT      C20    3 C15  C19  H20
CONECT      N5     3 C19  C21  C24
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    4 C21  N6  H221 H222
CONECT      N6     3 C22  C23  C25
CONECT      C23    4 N6   C24 H231 H232
CONECT      C24    4 N5   C23 H241 H242
CONECT      C25    4 N6  H251 H252 H253
CONECT      C26    4 O1   C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      HN3    1 N3
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    HT1             62
HETSYN     HT1 HOECHST 33342
HETNAM     HT1 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-
HETNAM   2 HT1 BENZIMIDAZOLE
FORMUL      HT1    C27 H28 N6 O1

RESIDUE   HT2     48
CONECT      N1     3 C1  HN11 HN12
CONECT      N2     2 C1   HN2
CONECT      C1     3 N1   N2   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      N3     3 C4   C8   HN3
CONECT      C8     3 N3   N4   C9
CONECT      N4     2 C5   C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N5
CONECT      C12    3 C11  C13  N6
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N5     3 C11  C15  HN5
CONECT      C15    3 N5   N6   C16
CONECT      N6     2 C12  C15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  N7   N8
CONECT      N7     3 C22 HN71 HN72
CONECT      N8     2 C22  HN8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN5    1 N5
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HN8    1 N8
END   
HET    HT2             48
HETSYN     HT2 BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258
HETNAM     HT2 5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-BENZIMIDAZOLYL]BENZI
HETNAM   2 HT2 MIDAZOLE
FORMUL      HT2    C22 H18 N8

RESIDUE   HTA     56
CONECT      C1     3 C2   N1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     3 C3   N2   O3
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C10  C11  N2   H9
CONECT      C10    3 C9   N3   O4
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C12  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C15  C16  O5
CONECT      C18    4 N3  H181 H182 H183
CONECT      C19    4 O5  H191 H192 H193
CONECT      N1     3 C1   O1   HN1
CONECT      N2     3 C4   C9   HN2
CONECT      N3     3 C10  C18  HN3
CONECT      O1     2 N1   HO1
CONECT      O2     1 C1
CONECT      O3     1 C4
CONECT      O4     1 C10
CONECT      O5     2 C17  C19
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO1    1 O1
END   
HET    HTA             56
HETNAM     HTA N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANO
HETNAM   2 HTA YL]-O-TYROSINE-N-METHYLAMIDE
FORMUL      HTA    C19 H29 N3 O5

RESIDUE   HTC     31
CONECT      N1     3 S13  C2   HN1
CONECT      S13    4 N1   O17  O16  C15
CONECT      O17    1 S13
CONECT      O16    1 S13
CONECT      C15    3 S13  C19  C18
CONECT      C19    3 C15  C22  H19
CONECT      C22    3 C19  S20  H22
CONECT      S20    2 C22  C18
CONECT      C18    3 C15  S20  C21
CONECT      C21    3 C18  O24  O23
CONECT      O24    2 C21  H24
CONECT      O23    1 C21
CONECT      C2     3 N1   C4   C3
CONECT      C4     3 C2   C6   O1
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C6   C5   C
CONECT      C5     3 C7   C3   H5
CONECT      C3     3 C2   C5   H3
CONECT      O1     2 C4   HO1
CONECT      C      3 C7   O    O25
CONECT      O      2 C    HO
CONECT      O25    1 C
CONECT      HN1    1 N1
CONECT      H19    1 C19
CONECT      H22    1 C22
xxCONECT      H24    1 O24
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      HO     1 O
END   
HET    HTC             31
HETNAM     HTC 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CA
HETNAM   2 HTC RBOXYLIC ACID
FORMUL      HTC    C12 H9 N1 O7 S2

RESIDUE   HTF     37
CONECT      C8     4 C7   H81  H82  H83
CONECT      C7     4 C8   C6   H72  H73
CONECT      C6     4 C7   C5   H62  H63
CONECT      C5     4 C6   C4   H52  H53
CONECT      C4     4 C5   C3   H42  H43
CONECT      C3     4 C4   C2   H32  H33
CONECT      C2     4 C3   C1   H22  H23
CONECT      C1     3 C2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OD
CONECT      O      1 C
CONECT      OD     2 C    CG
CONECT      CG     4 OD   CB   HG2  HG3
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    HTF             37
HETSYN     HTF N-OCTANOYL-L-HOMOSERINE LACTONE
HETNAM     HTF N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE
FORMUL      HTF    C12 H21 N1 O3

RESIDUE   HTG     45
CONECT      C1     4 S1   C2   O5   H1
CONECT      S1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    4 S1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
END   
HET    HTG             45
HETNAM     HTG HEPTYL 1-THIOHEXOPYRANOSIDE
FORMUL      HTG    C13 H26 O5 S1

RESIDUE   HTI     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   S    HB2  HB3
CONECT      S      2 CB   CAH
CONECT      CAH    4 S    OAI  CAJ  HAH
CONECT      OAI    2 CAH  HAI
CONECT      CAJ    4 CAH  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  NAL  CAM  HAK
CONECT      NAL    3 CAK HAL1 HAL2
CONECT      CAM    3 CAK  OAN  OAO
CONECT      OAN    2 CAM  HAN
CONECT      OAO    1 CAM
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HAH    1 CAH
CONECT      HAI    1 OAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAL1    1 NAL
CONECT     HAL2    1 NAL
xxCONECT      HAN    1 OAN
CONECT      HXT    1 OXT
END   
HET    HTI             29
HETNAM     HTI (4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SULFANYL}-L-HOMOSERIN
HETNAM   2 HTI E
FORMUL      HTI    C7 H14 N2 O5 S1

RESIDUE   HTL     50
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C35
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C35    4 C5'  N3  H351 H352
CONECT      N3     3 C35  C2   C4
CONECT      C2     3 N3   S1   C1'
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C5A
CONECT      C4     3 N3   C5   C4A
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  P1
CONECT      P1     4 O5G  O11  O12  O13
CONECT      O11    2 P1   P2
CONECT      O12    1 P1
CONECT      O13    2 P1   HO1
CONECT      P2     4 O11  O21  O22  O23
CONECT      O21    1 P2
CONECT      O22    2 P2  H22O
CONECT      O23    2 P2  H23O
CONECT      C1'    3 C2   O2'  C3'
CONECT      O2'    1 C1'
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT     H22O    1 O22
xxCONECT     H23O    1 O23
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
xxCONECT      HO1    1 O13
END   
HET    HTL             50
HETSYN     HTL 2-ACETYL-3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4-M
HETSYN   2 HTL ETHYL-5-(4,6,6-TRIHYDROXY-3,5-DIOXA-4,6-DIPHOSPHAHEX-1-
HETSYN   3 HTL YL)THIAZOLIUM INNER SALT P,P'-DIOXIDE
HETNAM     HTL 2-ACETYL-THIAMINE DIPHOSPHATE
FORMUL      HTL    C14 H21 N4 O8 P2 S1 1+

RESIDUE   HTM     36
CONECT      O1A    2 C1   H1A
CONECT      C1     3 O1A  C2   O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6   O7   H6
CONECT      C7     4 C8   O7   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1B    1 C1
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C6   C7
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H1A    1 O1A
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT      HO4    1 O4
CONECT      HO9    1 O9
END   
HET    HTM             36
HETSYN     HTM 3-HYDROXYPROPYL ETHER MIMETIC
HETNAM     HTM 6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-
HETNAM   2 HTM 4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      HTM    C11 H17 N1 O7

RESIDUE   HTO     26
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    HTO             26
HETNAM     HTO HEPTANE-1,2,3-TRIOL
FORMUL      HTO    C7 H16 O3

RESIDUE   HTP     26
CONECT      C1     3 C2   C7   N1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C1   N18  H7
CONECT      N17    3 N18  N1   HN7
CONECT      N18    2 C7   N17
CONECT      N1     3 C1   C5   N17
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HN7    1 N17
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    HTP             26
HETNAM     HTP 4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5,6,7-TETRAHYDRO-1H-
HETNAM   2 HTP [1,2,3]TRIAZOLO[1,5-A]PYRIDIN-8-YLIUM
FORMUL      HTP    C7 H12 N3 O4 1+

RESIDUE   HTQ     41
CONECT      C1     4 C2   C7   N8   H11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O10  H31
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N8   H51
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C1   C6   H71  H72
CONECT      N8     3 C1   C5   C9
CONECT      C9     4 N8   H91  H92  H93
CONECT      O10    2 C3   C11
CONECT      C11    3 O10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14  O20 H131
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C17 H151
CONECT      C16    3 C14  C18 H161
CONECT      C17    3 C15  C19 H171
CONECT      C18    3 C16  C19 H181
CONECT      C19    3 C17  C18 H191
CONECT      O20    2 C13 H201
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 O20
END   
HET    HTQ             41
HETSYN     HTQ HYDROXY-PHENYL-ACETIC ACID 8-METHYL-8-AZA-BICYCLO[3.2.1
HETSYN   2 HTQ ]OCT-3-YL ESTER
HETNAM     HTQ HOMOTROPINE
FORMUL      HTQ    C16 H21 N1 O3

RESIDUE   HTR     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OH   CG   HB
CONECT      OH     2 CB   HH
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HH     1 OH
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
CONECT      HXT    1 OXT
END   
HET    HTR             28
HETNAM     HTR BETA-HYDROXYTRYPTOPHANE
FORMUL      HTR    C11 H12 N2 O3

RESIDUE   HU1     85
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10  C13 H111 H112
CONECT      C12    4 C10  C14 H121 H122
CONECT      C13    4 C11  C15 H131 H132
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      C16    3 C9   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C20
CONECT      C19    4 N18  C22 H191 H192
CONECT      C20    4 N18  C21  C26  H20
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C19  C21  C23  H22
CONECT      C23    4 C21  C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    3 C20  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29 HN28
CONECT      C29    4 N28  C30  C36  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  C33  H31
CONECT      C32    4 C31  C34 H321 H322
CONECT      C33    4 C31  C34 H331 H332
CONECT      C34    4 C32  C33 H341 H342
CONECT      O35    1 C36
CONECT      C36    3 C29  O35  C39
CONECT      O37    1 C39
CONECT      N38    3 C39 H381 H382
CONECT      C39    3 C36  O37  N38
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H381    1 N38
CONECT     H382    1 N38
END   
HET    HU1             85
HETNAM     HU1 TERT-BUTYL {(1S)-2-[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CYC
HETNAM   2 HU1 LOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DIME
HETNAM   3 HU1 THYL-3-AZABICYCLO[3.1.0]HEX-3-YL]-1-CYCLOHEXYL-2-OXOETH
HETNAM   4 HU1 YL}CARBAMATE
FORMUL      HU1    C29 H46 N4 O6

RESIDUE   HU2     97
CONECT      C1     3 C2   O13  N14
CONECT      C2     4 C1   C3   C10  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5  H41A
CONECT      C5     3 C4   C6   H51
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C2   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      O13    1 C1
CONECT      N14    3 C1   C15 HN14
CONECT      C15    4 N14  C16  C20  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    3 C15  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22  C24  C28  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      O27    1 C28
CONECT      C28    3 C23  O27  C34
CONECT      O29    1 C34
CONECT      N30    3 C31  C34 HN30
CONECT      C31    4 N30  C32 H311 H312
CONECT      C32    3 C31  O33  N35
CONECT      O33    1 C32
CONECT      C34    3 C28  O29  N30
CONECT      N35    3 C32  C36 HN35
CONECT      C36    4 N35  C37  C43  H36
CONECT      C37    3 C36  C38  C39
CONECT      C38    3 C37  C40  H38
CONECT      C39    3 C37  C41  H39
CONECT      C40    3 C38  C42  H40
CONECT      C41    3 C39  C42  H41
CONECT      C42    3 C40  C41  H42
CONECT      C43    3 C36  O44  O45
CONECT      O44    2 C43 HO44
CONECT      O45    1 C43
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H41A    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HN30    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
xxCONECT     HO44    1 O44
END   
HET    HU2             97
HETNAM     HU2 (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4
HETNAM   2 HU2 -ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHE
HETNAM   3 HU2 NYL)ACETIC ACID
FORMUL      HU2    C34 H52 N4 O7

RESIDUE   HU4     86
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10  C13 H111 H112
CONECT      C12    4 C10  C14 H121 H122
CONECT      C13    4 C11  C15 H131 H132
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      C16    3 C9   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C20
CONECT      C19    4 N18  C22 H191 H192
CONECT      C20    4 N18  C21  C27  H20
CONECT      C21    4 C20  C22  C24  H21
CONECT      C22    4 C19  C21  O23  H22
CONECT      O23    2 C22  C24
CONECT      C24    4 C21  O23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      C27    3 C20  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30 HN29
CONECT      C30    4 N29  C31  C37  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33  C34  H32
CONECT      C33    4 C32  C35 H331 H332
CONECT      C34    4 C32  C35 H341 H342
CONECT      C35    4 C33  C34 H351 H352
CONECT      O36    1 C37
CONECT      C37    3 C30  O36  C40
CONECT      O38    1 C40
CONECT      N39    3 C40 H391 H392
CONECT      C40    3 C37  O38  N39
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H391    1 N39
CONECT     H392    1 N39
END   
HET    HU4             86
HETNAM     HU4 TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYC
HETNAM   2 HU4 LOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIME
HETNAM   3 HU4 THYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2
HETNAM   4 HU4 -OXOETHYL}CARBAMATE
FORMUL      HU4    C29 H46 N4 O7

RESIDUE   HU5     82
CONECT      C1     3 O2   N3   N8
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   HN3
CONECT      C4     4 N3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C14  H9
CONECT      C10    4 C9   C11  C12  C13
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    3 C9   O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  C18
CONECT      C17    4 N16  C20 H171 H172
CONECT      C18    4 N16  C19  C24  H18
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C17  C19  C21  H20
CONECT      C21    4 C19  C20  C22  C23
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      C24    3 C18  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    4 N26  C28  C34  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29  C32 H301 H302
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C30  C31 H321 H322
CONECT      O33    1 C34
CONECT      C34    3 C27  O33  C37
CONECT      O35    1 C37
CONECT      N36    3 C37 H361 H362
CONECT      C37    3 C34  O35  N36
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H361    1 N36
CONECT     H362    1 N36
END   
HET    HU5             82
HETNAM     HU5 (1R,2S,5S)-N-[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIO
HETNAM   2 HU5 XOPROPYL]-3-[(2S)-2-{[(TERT-BUTYLAMINO)CARBONYL]AMINO}-
HETNAM   3 HU5 3,3-DIMETHYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]H
HETNAM   4 HU5 EXANE-2-CARBOXAMIDE
FORMUL      HU5    C27 H45 N5 O5

RESIDUE   HUB     39
CONECT      C1     3 O1   N1   C2
CONECT      O1     1 C1
CONECT      N1     3 C1   C5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 N1   C4   C6
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8   C11  H7
CONECT      C8     3 C7   C14  H8
CONECT      C9     4 C10  C90 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C7   C10  C12  H11
CONECT      C12    4 C4   C11  N2   C13
CONECT      N2     3 C12  C90  HA
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C8   C13  C15
CONECT      C15    4 C14 H151 H152 H153
CONECT      C90    4 C9   N2  H901 H902
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HA     1 N2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H901    1 C90
CONECT     H902    1 C90
END   
HET    HUB             39
HETNAM     HUB HUPERZINE B
FORMUL      HUB    C16 H20 N2 O1

RESIDUE   HUD     78
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C14  H9
CONECT      C10    4 C9   C11  C12  C13
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    3 C9   O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  C18
CONECT      C17    4 N16  C20 H171 H172
CONECT      C18    4 N16  C19  C24  H18
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C17  C19  C21  H20
CONECT      C21    4 C19  C20  C22  C23
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      C24    3 C18  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    4 N26  C28  C33  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C29  C30 H311 H312
CONECT      O32    1 C33
CONECT      C33    3 C27  O32  C36
CONECT      O34    1 C36
CONECT      N35    3 C36 H351 H352
CONECT      C36    3 C33  O34  N35
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H351    1 N35
CONECT     H352    1 N35
END   
HET    HUD             78
HETNAM     HUD TERT-BUTYL [(1S)-1-{[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CY
HETNAM   2 HUD CLOPROPYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DI
HETNAM   3 HUD METHYL-3-AZABICYCLO[3.1.0]HEX-3-YL]CARBONYL}-2,2-DIMETH
HETNAM   4 HUD YLPROPYL]CARBAMATE
FORMUL      HUD    C26 H42 N4 O6

RESIDUE   HUP     38
CONECT      C1     3 O1   N1   C2
CONECT      O1     1 C1
CONECT      N1     3 C1   C5   HN1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 N1   C4   C6
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C11  H7
CONECT      C8     4 C7   C14  H81  H82
CONECT      C9     4 C10  H91  H92  H93
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C7   C10  C12
CONECT      C12    4 C4   C11  N2   C13
CONECT      N2     3 C12 HN21 HN22
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    HUP             38
HETNAM     HUP HUPERAINE A
FORMUL      HUP    C15 H20 N2 O1

RESIDUE   HUX     40
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C17
CONECT      N1     2 C3   C4
CONECT      C3     3 N1   C2   C15
CONECT      C4     3 N1   C5   C13
CONECT      N2     3 C14 HN21 HN22
CONECT      C14    3 N2   C15  C13
CONECT      C2     3 C1   C3   HC2
CONECT      C17    3 C1   C16  H17
CONECT      C15    3 C3   C14  C16
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C13    3 C4   C14  C11
CONECT      C6     4 C5   C7   C12  HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C12    4 C6   C11 H121 H122
CONECT      C8     3 C7   C9   C18
CONECT      C9     4 C8   C11 HC91 HC92
CONECT      C18    4 C8   C10 H181 H182
CONECT      C11    4 C13  C12  C9   H11
CONECT      C10    4 C18 H101 H102 H103
CONECT      C16    3 C17  C15  H16
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HC2    1 C2
CONECT      H17    1 C17
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H16    1 C16
END   
HET    HUX             40
HETNAM     HUX 3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-METHANOCY
HETNAM   2 HUX CLOOCTA[B]QUINOLIN-12-AMINE
FORMUL      HUX    C18 H19 Cl1 N2

RESIDUE   HV5     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HXT    1 OXT
END   
HET    HV5             22
HETNAM     HV5 TERT-BUTYLALANINE
FORMUL      HV5    C6 H13 N1 O2

RESIDUE   HV7     22
CONECT      N      3 CB   HN1  HN2
CONECT      CB     4 N    CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  OH
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OE
CONECT      OE     2 CZ   CM
CONECT      CM     4 OE   HM1  HM2  HM3
CONECT      OH     2 CD1  HOH
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HOH    1 OH
END   
HET    HV7             22
HETNAM     HV7 1-METHYLAMINE-2-HYDROXY-4-METHOXY-BENZENE
FORMUL      HV7    C8 H11 N1 O2

RESIDUE   HV8     49
CONECT      N      3 CA1  HN1 HN2A
CONECT      CA1    4 N    CB1  CM   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    3 CB1  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CM     4 CA1  OH   CA2  HM
CONECT      OH     2 CM   HOH
CONECT      N2     3 CA2  CB2  HN2
CONECT      CA2    4 CM   N2   C    HA2
CONECT      CB2    4 N2   CG2 HB21 HB22
CONECT      CG2    3 CB2  CD4  CD3
CONECT      CD4    3 CG2  CE3  HD4
CONECT      CE3    3 CD4  CZ2  HE3
CONECT      CD3    3 CG2  CE4  HD3
CONECT      CE4    3 CD3  CZ2  HE4
CONECT      CZ2    3 CE3  CE4  OE2
CONECT      OE2    2 CZ2  CM2
CONECT      CM2    4 OE2 HM21 HM22 HM23
CONECT      C      3 CA2  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HM     1 CM
CONECT      HOH    1 OH
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD4    1 CD4
CONECT      HE3    1 CE3
CONECT      HD3    1 CD3
CONECT      HE4    1 CE4
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      HXT    1 OXT
END   
HET    HV8             49
HETNAM     HV8 BENZYL-2-AMINO-PARAMETHOXY-BENZYLSTATINE
FORMUL      HV8    C19 H24 N2 O4

RESIDUE   HWD     23
CONECT      N1     3 C2   C6   C7
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   H81  H82
CONECT      C9     3 C8   O91  O92
CONECT      O91    1 C9
CONECT      O92    2 C9  H92O
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H81    1 N8
CONECT      H82    1 N8
CONECT     H92O    1 O92
END   
HET    HWD             23
HETSYN     HWD WILLARDIINE
HETNAM     HWD 2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PRO
HETNAM   2 HWD PIONIC ACID
FORMUL      HWD    C7 H9 N3 O4

RESIDUE   HWG     57
CONECT      C1     3 C2   C6   C26
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C38
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C30
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O13
CONECT      C10    3 C9   C11  O16
CONECT      C11    3 C10  C12  C34
CONECT      C12    3 C7   C11  C39
CONECT      O13    2 C9   C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C10  C15
CONECT      C26    4 C1  H261 H262 H263
CONECT      C30    4 C5  H301 H302 H303
CONECT      C34    4 C11 H341 H342 H343
CONECT      C38    3 C3   N40  O42
CONECT      C39    3 C12  N41  O43
CONECT      N40    3 C38  N41  C45
CONECT      N41    3 C39  N40  H41
CONECT      O42    1 C38
CONECT      O43    1 C39
CONECT      C45    4 N40  C46  C50  C54
CONECT      C46    4 C45 H461 H462 H463
CONECT      C50    4 C45 H501 H502 H503
CONECT      C54    4 C45 H541 H542 H543
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H41    1 N41
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
END   
HET    HWG             57
HETSYN     HWG 3,5-DIMETHYL-BENZOIC ACID N-TERT-BUTYL-N'-(5-METHYL-2,3
HETSYN   2 HWG -DIHYDRO-BENZO[1,4]DIOXINE-6-CARBONYL)-HYDRAZIDE, BYI68
HETSYN   3 HWG 30
HETNAM     HWG N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1
HETNAM   2 HWG ,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE
FORMUL      HWG    C23 H28 N2 O4

RESIDUE   HXA     56
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    HXA             56
HETNAM     HXA DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID
FORMUL      HXA    C22 H32 O2

RESIDUE   HXC    101
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7  HP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CM1
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    2 P3   H31
CONECT      O32    2 P3   H32
CONECT      O33    1 P3
CONECT      CM1    3 S    CM2  OM2
CONECT      CM2    4 CM1  CM3 HM21 HM22
CONECT      CM3    4 CM2  CM4 HM31 HM32
CONECT      OM2    1 CM1
CONECT      CM4    4 CM3  CM5 HM41 HM42
CONECT      CM5    4 CM4  CM6 HM51 HM52
CONECT      CM6    4 CM5 HM61 HM62 HM63
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H31    1 O31
xxCONECT      H32    1 O32
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
END   
HET    HXC            101
HETNAM     HXC HEXANOYL-COENZYME A
FORMUL      HXC    C27 H46 N7 O17 P3 S1

RESIDUE   HXD     39
CONECT      C11    4 C10  C12 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C12    4 C11 H121 H122 H123
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O8   C2   H3
CONECT      O8     2 C3   HO8
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O1   O
CONECT      O1     2 C1   HO1
CONECT      O      1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
END   
HET    HXD             39
HETSYN     HXD 3-OH-DODECANOATE
HETNAM     HXD (3R)-3-HYDROXYDODECANOIC ACID
FORMUL      HXD    C12 H24 O3

RESIDUE   HXL     46
CONECT      N1     2 C1   HN1
CONECT      N2     3 C1  HN21 HN22
CONECT      C1     3 N1   N2   C2
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N3   C6
CONECT      N3     2 C4   C5
CONECT      C5     3 N3   N4   C9
CONECT      N4     3 C5   C6   HN4
CONECT      C6     3 C4   N4   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   H8
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O1
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O1     2 C12  C15
CONECT      C15    3 O1   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C18  N5   N6
CONECT      N5     2 C21  HN5
CONECT      N6     3 C21 HN61 HN62
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN5    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    HXL             46
HETSYN     HXL 2-(4-{4-[AMINO(IMINO)METHYL]PHENOXY}PHENYL)-1H-BENZIMID
HETSYN   2 HXL AZOLE-5-CARBOXIMIDAMIDE
HETNAM     HXL 2-(4-(4-CARBAMIMIDOYLPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZO
HETNAM   2 HXL LE-6-CARBOXIMIDAMIDE
FORMUL      HXL    C21 H18 N6 O1

RESIDUE   HXP     35
CONECT      C1     3 C2   C9A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   O10  C9A
CONECT      O10    2 C4A  C5A
CONECT      C5A    3 O10  C5   C8A
CONECT      C5     3 C5A  C6   H5
CONECT      C6     3 C5   O6   C7
CONECT      O6     2 C6   HO6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C5A  C8   C9
CONECT      C9     4 C8A  C9A  C1'  H9
CONECT      C9A    3 C1   C4A  C9
CONECT      C1'    4 C9   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    3 C2'  O1'  O2'
CONECT      O1'    1 C3'
CONECT      O2'    2 C3' HO2'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
xxCONECT     HO2'    1 O2'
END   
HET    HXP             35
HETNAM     HXP 3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID
FORMUL      HXP    C16 H14 O5

RESIDUE   HY1     17
CONECT      C1'    3 C2'  C6'  CA
CONECT      C2'    3 C1'  C3'  H2
CONECT      C3'    3 C2'  C4'  H3
CONECT      C4'    3 C3'  C5'  H4
CONECT      C5'    3 C4'  C6'  H5
CONECT      C6'    3 C1'  C5'  H6
CONECT      CA     4 C1'  C    HA1  HA2
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      H2     1 C2'
CONECT      H3     1 C3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H6     1 C6'
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H      1 C
END   
HET    HY1             17
HETNAM     HY1 PHENYLACETALDEHYDE
FORMUL      HY1    C8 H8 O1

RESIDUE   HY3     17
CONECT      C      3 O    CA   HC
CONECT      O      1 C
CONECT      N      3 CA   CD   H
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   O1   HB
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N    CG   HD3  HD2
CONECT      O1     2 CB   HO1
CONECT      HC     1 C
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HO1    1 O1
END   
HET    HY3             17
HETSYN     HY3 (2S,3S)-3-HYDROXYPYRROLIDINE-2-CARBALDEHYDE
HETNAM     HY3 3-HYDROXYPROLINE
FORMUL      HY3    C5 H9 N1 O2

RESIDUE   HYA     19
CONECT      C1     3 C2   N    O1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   O4   H41  H42
CONECT      N      2 C1   O
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O      2 N    HO
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO     1 O
END   
HET    HYA             19
HETNAM     HYA 2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACID
FORMUL      HYA    C4 H9 N1 O5

RESIDUE   HYB     82
CONECT      S1     4 O2   O3   C36  C38
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C35
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O14    2 C15  HO4
CONECT      C15    4 O14  C17 H151 H152
CONECT      N16    3 C17  C27  HN6
CONECT      C17    4 C15  N16  C18  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      N25    3 C26  C32  HN5
CONECT      C26    4 N25  C27  C29  H26
CONECT      C27    3 N16  C26  O28
CONECT      O28    1 C27
CONECT      C29    4 C26  C30  C31  H29
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    3 N25  O33  C34
CONECT      O33    1 C32
CONECT      C34    4 C32  C35  C36  H34
CONECT      C35    4 C7   C34 H351 H352
CONECT      C36    4 S1   C34 H361 H362
CONECT      C37    4 C38 H371 H372 H373
CONECT      C38    4 S1   C37  C39  C40
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HO4    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN6    1 N16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN5    1 N25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    HYB             82
HETNAM     HYB [2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-Y
HETNAM   2 HYB L-PROPIONYL-VALINYL]-PHENYLALANINOL
FORMUL      HYB    C32 H42 N2 O5 S1

RESIDUE   HYC    100
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C21 H161
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17  HO7
CONECT      C18    4 C13 H181 H182 H183
CONECT      C21    4 C16  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C36 H281 H282
CONECT      C31    4 C32  O34  N49  H31
CONECT      C32    4 C31  O32  C33  H32
CONECT      O32    2 C32 HO21
CONECT      C33    4 C32  O33  C34  H33
CONECT      O33    2 C33 HO31
CONECT      C34    4 C33  O34  C35  H34
CONECT      O34    2 C31  C34
CONECT      C35    4 C34  O35 H351 H352
CONECT      O35    2 C35  C36
CONECT      C36    3 C28  O35  O36
CONECT      O36    1 C36
CONECT      N41    2 C42  C46
CONECT      C42    3 N41  N43  H42
CONECT      N43    2 C42  C44
CONECT      C44    3 N43  C45  N49
CONECT      C45    3 C44  C46  N47
CONECT      C46    3 N41  C45  N46
CONECT      N46    3 C46 HN41 HN42
CONECT      N47    2 C45  C48
CONECT      C48    3 N47  N49  H48
CONECT      N49    3 C31  C44  C48
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT      H17    1 C17
CONECT      HO7    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     HO21    1 O32
CONECT      H33    1 C33
CONECT     HO31    1 O33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H42    1 C42
CONECT     HN41    1 N46
CONECT     HN42    1 N46
CONECT      H48    1 C48
END   
HET    HYC            100
HETSYN     HYC EM-1745
HETNAM     HYC O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)-NO
HETNAM   2 HYC NANOYL]ADENOSINE
FORMUL      HYC    C37 H51 N5 O7

RESIDUE   HYD      2
CONECT      O      1 H
CONECT      H      1 O
END   
HET    HYD              2
HETNAM     HYD HYDROXY GROUP
FORMUL      HYD    H1 O1 1-

RESIDUE   HYF     91
CONECT      C1     3 C37  C38  C39
CONECT      C2     4 C10 H021 H022 H023
CONECT      C3     4 C10 H031 H032 H033
CONECT      C4     4 C5  H041 H042 H043
CONECT      C5     4 C4   C6   C7  H051
CONECT      C6     4 C5  H061 H062 H063
CONECT      C7     3 C5   O8   C27
CONECT      O8     1 C7
CONECT      C9     3 C10  C11 H091
CONECT      C10    3 C2   C3   C9
CONECT      C11    4 C9   C33 H111 H112
CONECT      C12    4 C34 H121 H122 H123
CONECT      C13    4 C15 H131 H132 H133
CONECT      C14    4 C15 H141 H142 H143
CONECT      C15    3 C13  C14  C16
CONECT      C16    3 C15  C17 H161
CONECT      C17    4 C16  C31 H171 H172
CONECT      C18    3 O19  C27  C31
CONECT      O19    1 C18
CONECT      O20    1 C30
CONECT      O21    2 C28 H211
CONECT      C22    4 C24 H221 H222 H223
CONECT      C23    4 C24 H231 H232 H233
CONECT      C24    3 C22  C23  C25
CONECT      C25    3 C24  C26 H251
CONECT      C26    4 C25  C29 H261 H262
CONECT      C27    4 C7   C18  C28  C34
CONECT      C28    3 O21  C27  C29
CONECT      C29    3 C26  C28  C30
CONECT      C30    3 O20  C29  C31
CONECT      C31    4 C17  C18  C30  C32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C11  C32  C34 H331
CONECT      C34    4 C12  C27  C33  C35
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C1   C36 H371
CONECT      C38    4 C1  H381 H382 H383
CONECT      C39    4 C1  H391 H392 H393
CONECT     H021    1 C2
CONECT     H022    1 C2
CONECT     H023    1 C2
CONECT     H031    1 C3
CONECT     H032    1 C3
CONECT     H033    1 C3
CONECT     H041    1 C4
CONECT     H042    1 C4
CONECT     H043    1 C4
CONECT     H051    1 C5
CONECT     H061    1 C6
CONECT     H062    1 C6
CONECT     H063    1 C6
CONECT     H091    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    HYF             91
HETSYN     HYF HYPERFORIN
HETNAM     HYF 4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BU
HETNAM   2 HYF T-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON-3-
HETNAM   3 HYF ENE-2,9-DIONE
FORMUL      HYF    C35 H52 O4

RESIDUE   HYG     73
CONECT      C1     4 C2   C6   O8   H1
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   N9   H4
CONECT      C5     4 C4   C6   O11  H5
CONECT      C6     4 C1   C5   O18  H6
CONECT      N7     3 C2   H71  H72
CONECT      O8     2 C1   H8
CONECT      N9     3 C4   C10  H9
CONECT      C10    4 N9  H101 H102 H103
CONECT      O11    2 C5   H11
CONECT      C12    4 C13  C17  O29  H12
CONECT      C13    4 C12  O14  O18  H13
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C19  H15
CONECT      C16    4 C15  C17  O21  H16
CONECT      C17    4 C12  C16  O22  H17
CONECT      O18    2 C6   C13
CONECT      C19    4 C15  O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      O21    2 C16  H21
CONECT      O22    2 C17  C23
CONECT      C23    4 O22  C24  O28  O29
CONECT      C24    4 C23  C25  O30  H24
CONECT      C25    4 C24  C26  O31  H25
CONECT      C26    4 C25  C27  O32  H26
CONECT      C27    4 C26  O28  C33  H27
CONECT      O28    2 C23  C27
CONECT      O29    2 C12  C23
CONECT      O30    2 C24  H30
CONECT      O31    2 C25  H31
CONECT      O32    2 C26  H32
CONECT      C33    4 C27  C34  N36  H33
CONECT      C34    4 C33  O35 H341 H342
CONECT      O35    2 C34  H35
CONECT      N36    3 C33 H361 H362
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT      H8     1 O8
CONECT      H9     1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 O11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 O20
CONECT      H21    1 O21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H30    1 O30
CONECT      H31    1 O31
CONECT      H32    1 O32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 O35
CONECT     H361    1 N36
CONECT     H362    1 N36
END   
HET    HYG             73
HETSYN     HYG HYGROMIX, ANTIHELMYCIN, HYDROMYCIN B, DESTOMYSIN, ANTIB
HETSYN   2 HYG IOTIC A-396-II
HETNAM     HYG HYGROMYCIN B
FORMUL      HYG    C20 H37 N3 O13

RESIDUE   HYI     33
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA  HN1A  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   C5
CONECT      C5     4 SD   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   O1   HN1
CONECT      O1     2 N1   HO1
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HN1    1 N1
CONECT      HO1    1 O1
END   
HET    HYI             33
HETNAM     HYI (2S)-2-AMINO-4-[(2R,3R)-2,3-DIHYDROXY-3-N-HYDROXYCARBAM
HETNAM   2 HYI OYL-PROPYLMERCAPTO]BUTYRIC ACID
FORMUL      HYI    C8 H16 N2 O6 S1

RESIDUE   HYM     29
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAH    4 CAI  NAG HAH1 HAH2
CONECT      NAG    3 CAH  CAF  HAG
CONECT      CAF    3 NAG  OAK  CAD
CONECT      OAK    1 CAF
CONECT      CAD    3 CAF  NAC  CAE
CONECT      NAC    3 CAD  CAA  HAC
CONECT      CAA    3 NAC  CLA  CAB
CONECT      CLA    1 CAA
CONECT      CAB    3 CAA  CLB  CAE
CONECT      CLB    1 CAB
CONECT      CAE    3 CAD  CAB  CAJ
CONECT      CAJ    3 CAI  CAE  CAL
CONECT      CAL    3 CAJ  NAP  CAM
CONECT      NAP    3 CAL  CAO  HAP
CONECT      CAM    3 CAL  OAR  NAN
CONECT      OAR    1 CAM
CONECT      NAN    2 CAM  CAO
CONECT      CAO    3 NAP  NAN  NAQ
CONECT      NAQ    3 CAO HAQ1 HAQ2
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAG    1 NAG
CONECT      HAC    1 NAC
CONECT      HAP    1 NAP
CONECT     HAQ1    1 NAQ
CONECT     HAQ2    1 NAQ
END   
HET    HYM             29
HETNAM     HYM (4Z)-4-(2-AMINO-5-OXO-3,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE
HETNAM   2 HYM )-2,3-DICHLORO-4,5,6,7-TETRAHYDROPYRROLO[2,3-C]AZEPIN-8
HETNAM   3 HYM (1H)-ONE
FORMUL      HYM    C11 H9 Cl2 N5 O2

RESIDUE   HYP     18
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   OD1  HG
CONECT      CD     4 N    CG  HD22 HD23
CONECT      OD1    2 CG   HD1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD22    1 CD
CONECT     HD23    1 CD
CONECT      HD1    1 OD1
CONECT      HXT    1 OXT
END   
HET    HYP             18
HETSYN     HYP HYDROXYPROLINE
HETNAM     HYP 4-HYDROXYPROLINE
FORMUL      HYP    C5 H9 N1 O3

RESIDUE   HYQ     44
CONECT      C1     4 C4   C2   C3   H1
CONECT      C4     3 C1   O10  N9
CONECT      O10    1 C4
CONECT      N9     3 C4   C14  C6
CONECT      C14    3 N9   C16  C15
CONECT      C16    3 C14  C19  H16
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C19  N23  C17
CONECT      N23    3 C20  O26  O25
CONECT      O26    1 N23
CONECT      O25    1 N23
CONECT      C17    3 C20  C21  C15
CONECT      C21    3 C17  C24  H21
CONECT      C24    3 C21  C22  H24
CONECT      C22    3 C24  C18  H22
CONECT      C18    3 C22  C15  H18
CONECT      C15    3 C14  C17  C18
CONECT      C6     3 N9   O13  C2
CONECT      O13    1 C6
CONECT      C2     4 C1   C6   C5   H2
CONECT      C5     4 C2   C12  C11  H5
CONECT      C12    4 C5   C8  H121 H122
CONECT      C8     4 C12  C3   H81  H82
CONECT      C3     4 C1   C8   C7   H3
CONECT      C7     4 C3   C11  H71  H72
CONECT      C11    4 C5   C7  H111 H112
CONECT      H1     1 C1
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    HYQ             44
HETSYN     HYQ (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2
HETSYN   2 HYQ -(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2
HETSYN   3 HYQ H)-DIONE
HETNAM     HYQ REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-N
HETNAM   2 HYQ APHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE
FORMUL      HYQ    C20 H18 N2 O4

RESIDUE    I      36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 C2
END   
HET    I               36
HETNAM     I   INOSINIC ACID
FORMUL      I      C10 H13 N4 O8 P1

RESIDUE   I01     63
CONECT      F96    1 C76
CONECT      C76    3 F96  C75  C71
CONECT      C75    3 C76  O95  C74
CONECT      O95    2 C75  C98
CONECT      C98    4 O95 H981 H982 H983
CONECT      C74    3 C75  C73  H74
CONECT      C73    3 C74  C72  H73
CONECT      C72    3 C73  O92  C71
CONECT      O92    2 C72  H92
CONECT      C71    3 C76  C72  C61
CONECT      C61    3 C71  O62  C54
CONECT      O62    1 C61
CONECT      C54    3 C61  C55  C53
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C51  H56
CONECT      C53    3 C54  C52  H53
CONECT      C52    3 C53  C51  H52
CONECT      C51    3 C56  C52  C42
CONECT      C42    3 C51  O43  O41
CONECT      O43    1 C42
CONECT      O41    2 C42  C37
CONECT      C37    4 O41  C36  C31  H37
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  N33 H341 H342
CONECT      N33    3 C34  C32  H33
CONECT      C32    4 N33  C31 H321 H322
CONECT      C31    4 C37  C32  N23  H31
CONECT      N23    3 C31  C21  H23
CONECT      C21    3 N23  O22  C14
CONECT      O22    1 C21
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT      H74    1 C74
CONECT      H73    1 C73
CONECT      H92    1 O92
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H53    1 C53
CONECT      H52    1 C52
CONECT      H37    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H33    1 N33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H23    1 N23
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    I01             63
HETNAM     I01 (4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC A
HETNAM   2 I01 CID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL EST
HETNAM   3 I01 ER
FORMUL      I01    C27 H26 F1 N3 O6

RESIDUE   I02     69
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F1
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   N1   C17  H7
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   C9   O1
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C29
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N2
CONECT      C14    3 C9   C13  H14
CONECT      N2     3 C13  S1   C16
CONECT      S1     4 N2   C15  O2   O3
CONECT      C15    4 S1  H151 H152 H153
CONECT      C16    4 N2  H161 H162 H163
CONECT      O1     1 C8
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C17    4 C7  H171 H172 H173
CONECT      F1     1 C5
CONECT      C20    4 N3   C21  C22  C30
CONECT      N3     3 C20 HN31 HN32
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C26 H221 H222
CONECT      C23    3 C24  C28  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C22  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      N35    2 N4   C30
CONECT      N4     2 N35  C29
CONECT      C29    3 C11  N4   O4
CONECT      O4     2 C29  C30
CONECT      C30    3 C20  N35  O4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
END   
HET    I02             69
HETNAM     I02 3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIA
HETNAM   2 I02 ZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(ME
HETNAM   3 I02 THYLSULFONYL)AMINO]BENZAMIDE
FORMUL      I02    C28 H30 F1 N5 O4 S1

RESIDUE   I03     71
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F1
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   N1   C17  H7
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   C9   O1
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N2
CONECT      C14    3 C9   C13  H14
CONECT      N2     3 C13  S1   C16
CONECT      S1     4 N2   C15  O2   O3
CONECT      C15    4 S1  H151 H152 H153
CONECT      C16    4 N2  H161 H162 H163
CONECT      O1     1 C8
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C17    4 C7  H171 H172 H173
CONECT      F1     1 C5
CONECT      C18    3 C11  O4   O5
CONECT      O4     2 C18  C19
CONECT      O5     1 C18
CONECT      C19    4 O4   C20 H191 H192
CONECT      C20    4 C19  N3   C21  C22
CONECT      N3     3 C20 HN31 HN32
CONECT      C21    4 C20  O6  H211 H212
CONECT      C22    4 C20  C26 H221 H222
CONECT      C23    3 C24  C28  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C22  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      O6     2 C21  HO6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      HO6    1 O6
END   
HET    I03             71
HETSYN     I03 N-[1-BENZYL-2-HYDROXY-1-(HYDROXYMETHYL)ETHYL]-N'-{[(1R)
HETSYN   2 I03 -1-(4-FLUOROPHENYL)ETHYL]-5-[N-METHYL-N-(METHYLSULFONYL
HETSYN   3 I03 )AMINO]}ISOPHTHALIMIDE
HETNAM     I03 (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FL
HETNAM   2 I03 UOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFON
HETNAM   3 I03 YL)AMINO]BENZOATE
FORMUL      I03    C28 H32 F1 N3 O6 S1

RESIDUE   I04     64
CONECT      F96    1 C76
CONECT      C76    3 F96  C75  C71
CONECT      C75    3 C76  O95  C74
CONECT      O95    2 C75  C98
CONECT      C98    4 O95 H981 H982 H983
CONECT      C74    3 C75  C73  H74
CONECT      C73    3 C74  C72  H73
CONECT      C72    3 C73  O92  C71
CONECT      O92    2 C72  H92
CONECT      C71    3 C76  C72  C61
CONECT      C61    3 C71  O62  C54
CONECT      O62    1 C61
CONECT      C54    3 C61  C55  C53
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C51  H56
CONECT      C53    3 C54  C52  H53
CONECT      C52    3 C53  C51  H52
CONECT      C51    3 C56  C52  C42
CONECT      C42    3 C51  O43  N41
CONECT      O43    1 C42
CONECT      N41    3 C42  C37  H41
CONECT      C37    4 N41  C36  C31  H37
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  N33 H341 H342
CONECT      N33    3 C34  C32  H33
CONECT      C32    4 N33  C31 H321 H322
CONECT      C31    4 C37  C32  N23  H31
CONECT      N23    3 C31  C21  H23
CONECT      C21    3 N23  O22  C14
CONECT      O22    1 C21
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT      H74    1 C74
CONECT      H73    1 C73
CONECT      H92    1 O92
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H53    1 C53
CONECT      H52    1 C52
CONECT      H41    1 N41
CONECT      H37    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H33    1 N33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H23    1 N23
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    I04             64
HETNAM     I04 N-{(3R,4R)-4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-
HETNAM   2 I04 BENZOYLAMINO]-AZEPAN-3-YL}ISONICOTINAMIDE
FORMUL      I04    C27 H27 F1 N4 O5

RESIDUE   I05     64
CONECT      F96    1 C76
CONECT      C76    3 F96  C75  C71
CONECT      C75    3 C76  O95  C74
CONECT      O95    2 C75  C97
CONECT      C97    4 O95 H971 H972 H973
CONECT      C74    3 C75  C73  H74
CONECT      C73    3 C74  C72  H73
CONECT      C72    3 C73  O92  C71
CONECT      O92    2 C72  H92
CONECT      C71    3 C76  C72  C61
CONECT      C61    3 C71  O62  C54
CONECT      O62    1 C61
CONECT      C54    3 C61  C55  C53
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C51  H56
CONECT      C53    3 C54  C52  H53
CONECT      C52    3 C53  C51  H52
CONECT      C51    3 C56  C52  C42
CONECT      C42    4 C51  O41 H421 H422
CONECT      O41    2 C42  C37
CONECT      C37    4 O41  C36  C31  H37
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  N33 H341 H342
CONECT      N33    3 C34  C32  H33
CONECT      C32    4 N33  C31 H321 H322
CONECT      C31    4 C37  C32  N23  H31
CONECT      N23    3 C31  C21  H23
CONECT      C21    3 N23  O22  C14
CONECT      O22    1 C21
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT      H74    1 C74
CONECT      H73    1 C73
CONECT      H92    1 O92
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H53    1 C53
CONECT      H52    1 C52
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H37    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H33    1 N33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H23    1 N23
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    I05             64
HETNAM     I05 (3R,4R)-N-{4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-
HETNAM   2 I05 BENZYLOXY]-AZEPAN-3-YL}-ISONICOTINAMIDE
FORMUL      I05    C27 H28 F1 N3 O5

RESIDUE   I06     34
CONECT      C7     3 C8   C12  H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C7   C11 H121
CONECT      C13    3 C9   O13  N14
CONECT      O13    1 C13
CONECT      N14    3 C13  N15  CA
CONECT      N15    3 N14  C16  H15
CONECT      C16    3 C10  N15  O16
CONECT      O16    1 C16
CONECT      CA     4 N14  CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ  HE11
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ1
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT      H15    1 N15
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE2
CONECT      HZ1    1 CZ
END   
HET    I06             34
HETNAM     I06 2-PHENETHYL-2,3-DIHYDRO-PHTHALAZINE-1,4-DIONE
FORMUL      I06    C16 H14 N2 O2

RESIDUE   I08     64
CONECT      F96    1 C76
CONECT      C76    3 F96  C75  C71
CONECT      C75    3 C76  O95  C74
CONECT      O95    2 C75  C98
CONECT      C98    4 O95 H981 H982 H983
CONECT      C74    3 C75  C73  H74
CONECT      C73    3 C74  C72  H73
CONECT      C72    3 C73  O92  C71
CONECT      O92    2 C72  H92
CONECT      C71    3 C76  C72  C61
CONECT      C61    3 C71  O62  C54
CONECT      O62    1 C61
CONECT      C54    3 C61  C55  C53
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C51  H56
CONECT      C53    3 C54  C52  H53
CONECT      C52    3 C53  C51  H52
CONECT      C51    3 C56  C52  C42
CONECT      C42    3 C51  C41  H42
CONECT      C41    3 C42  C37  H41
CONECT      C37    4 C41  C36  C31  H37
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  N33 H341 H342
CONECT      N33    3 C34  C32  H33
CONECT      C32    4 N33  C31 H321 H322
CONECT      C31    4 C37  C32  N23  H31
CONECT      N23    3 C31  C21  H23
CONECT      C21    3 N23  O22  C14
CONECT      O22    1 C21
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT      H74    1 C74
CONECT      H73    1 C73
CONECT      H92    1 O92
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H53    1 C53
CONECT      H52    1 C52
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H37    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H33    1 N33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H23    1 N23
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    I08             64
HETNAM     I08 (3R,4S)-N-(4-{TRANS-2-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-
HETNAM   2 I08 BENZOYL)-PHENYL]-VINYL}-AZEPAN-3-YL)-ISONICOTINAMIDE
FORMUL      I08    C28 H28 F1 N3 O4

RESIDUE   I0G     39
CONECT      C4     4 C6   C2   C23  H4
CONECT      C6     3 C4   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  O9
CONECT      C10    3 C8   C11  H10
CONECT      C17    3 C16  C18  H17
CONECT      C21    3 C22  C19  H21
CONECT      C22    3 C21  C16  H22
CONECT      C24    4 C1   C23 H241 H242
CONECT      C1     4 C24  C2  H11A  H12
CONECT      C2     4 C4   C1   C14  H2
CONECT      O9     2 C8   HO9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  O13
CONECT      O13    2 C12  C14
CONECT      C14    4 C2   O13  C16  H14
CONECT      C16    3 C17  C22  C14
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C21  C18  O20
CONECT      O20    2 C19 HO20
CONECT      C23    4 C4   C24 H231 H232
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO9    1 O9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     HO20    1 O20
CONECT     H231    1 C23
CONECT     H232    1 C23
END   
HET    I0G             39
HETNAM     I0G (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDR
HETNAM   2 I0G OCYCLOPENTA[C]CHROMEN-8-OL
FORMUL      I0G    C18 H18 O3

RESIDUE   I10     65
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C7   C4
CONECT      C7     3 C3   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C9   C14  C16  H13
CONECT      C14    3 C13  N29  O15
CONECT      C16    4 C13  C17 H161 H162
CONECT      C20    4 C17 H201 H202 H203
CONECT      C24    4 C17 H241 H242 H243
CONECT      N29    3 C14  C30  HN2
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  C35  O34  H31
CONECT      C35    4 C31  N36 H351 H352
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O15    1 C14
CONECT      C17    4 C16  C20  C24  H17
CONECT      O34    2 C31  HO3
CONECT      N36    3 C35  S39  HN3
CONECT      S39    4 N36  O40  O41  C42
CONECT      O40    1 S39
CONECT      O41    1 S39
CONECT      C42    3 S39  N43  C47
CONECT      N43    2 C42  C44
CONECT      C44    3 N43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  H47
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HN2    1 N29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      HO3    1 O34
CONECT      HN3    1 N36
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
END   
HET    I10             65
HETNAM     I10 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSU
HETNAM   2 I10 LFONYL)AMINO-2-PROPANONE
FORMUL      I10    C26 H31 N3 O4 S1

RESIDUE   I11     68
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   S19  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      S19    4 C3   O43  O44  N20
CONECT      O43    1 S19
CONECT      O44    1 S19
CONECT      N20    3 S19  C21  H20
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    3 C21  O42  N23
CONECT      O42    1 C22
CONECT      N23    3 C22  C24  H23
CONECT      C24    4 N23  C25  C34  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  H27
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  N31  H30
CONECT      N31    3 C30  C32  H31
CONECT      C32    3 N31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C34    3 C24  O41  N35
CONECT      O41    1 C34
CONECT      N35    3 C34  C36  C40
CONECT      C36    4 N35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 N35  C39 H401 H402
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 N23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 N27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
END   
HET    I11             68
HETNAM     I11 [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHY
HETNAM   2 I11 L]ALANYL]PIPERIDINE
FORMUL      I11    C22 H36 N5 O4 S1 1+

RESIDUE   I12     90
CONECT      N1     2 C1   O1
CONECT      C1     3 N1   C2   C5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     4 C3   H41  H42  H43
CONECT      O1     2 N1   C3
CONECT      C5     3 C1   O2   N2
CONECT      O2     1 C5
CONECT      N2     3 C5   C6   HN2
CONECT      C6     4 N2   C7   C8   H6
CONECT      C7     3 C6   O3   N3
CONECT      O3     1 C7
CONECT      C8     4 C6   H81  H82  H83
CONECT      N3     3 C7   C9   HN3
CONECT      C9     4 N3   C10  C13  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 C9   O4   N4
CONECT      O4     1 C13
CONECT      N4     3 C13  C14  HN4
CONECT      C14    4 N4   C15  C19  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    3 C14  O5   N5
CONECT      O5     1 C19
CONECT      N5     3 C19  C20  HN5
CONECT      C20    4 N5   C21  C26  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  O6   O7
CONECT      O6     1 C23
CONECT      O7     2 C23  C24
CONECT      C24    4 O7   C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C20  C27 H261 H262
CONECT      C27    4 C26  C28  C30  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N6  H291 H292
CONECT      N6     3 C29  C30  HN6
CONECT      C30    3 C27  N6   O8
CONECT      O8     1 C30
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN4    1 N4
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HN5    1 N5
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN6    1 N6
END   
HET    I12             90
HETSYN     I12 (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-MET
HETSYN   2 I12 HYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYR
HETSYN   3 I12 YLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)
HETSYN   4 I12 -PENT-2-ENOIC ACID ETHYL ESTER
HETNAM     I12 N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N~
HETNAM   2 I12 1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]M
HETNAM   3 I12 ETHYL}BUT-2-ENYL)-L-LEUCINAMIDE
FORMUL      I12    C30 H46 N6 O8

RESIDUE   I17     61
CONECT      C26    4 N9   C30  C27 H261
CONECT      N9     3 C26  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N10
CONECT      C6     3 N1   C5   N18
CONECT      N1     2 C2   C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H81
CONECT      N18    3 C6   C19 H181
CONECT      C19    4 N18  C20 H191 H192
CONECT      C25    3 C24  C20 H251
CONECT      C24    3 C25  C23 H241
CONECT      C23    3 C24  C22 H231
CONECT      C22    3 C23  C21 H221
CONECT      C21    3 C22  C20 H211
CONECT      C20    3 C19  C25  C21
CONECT      N10    3 C2   C11 H101
CONECT      C11    4 N10  C16  C12 H111
CONECT      C14    4 C15  C13  N17 H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C14  C12 H131 H132
CONECT      N17    3 C14 H171 H172
CONECT      C30    4 C26  C29 H301 H302
CONECT      C29    4 C30  C28 H291 H292
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C29  C27 H281 H282
CONECT     H261    1 C26
CONECT      H81    1 C8
CONECT     H181    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H251    1 C25
CONECT     H241    1 C24
CONECT     H231    1 C23
CONECT     H221    1 C22
CONECT     H211    1 C21
CONECT     H101    1 N10
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    I17             61
HETNAM     I17 2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9-C
HETNAM   2 I17 YCLOPENTYLPURINE
FORMUL      I17    C23 H31 N7

RESIDUE   I1H     64
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C23
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C7
CONECT      O8     2 C2   C9
CONECT      C9     4 O8   C10 H9C1 H9C2
CONECT      C10    4 C9   C13 H101 H102
CONECT      C13    3 C10  C16  C20
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19 CL22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C13  C19 CL21
CONECT     CL21    1 C20
CONECT     CL22    1 C18
CONECT      C23    3 C4   N24  O52
CONECT      N24    3 C23  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    4 C25  C29  C33  H26
CONECT      C29    4 C26  C30 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      N31    3 C30  C32  C43
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C26  C32 H331 H332
CONECT      C43    3 N31  C44  C48
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  N46  H45
CONECT      N46    2 C45  C47
CONECT      C47    3 N46  C48  H47
CONECT      C48    3 C43  C47  H48
CONECT      O52    1 C23
CONECT      C7     4 O7  H7C1 H7C2 H7C3
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    I1H             64
HETNAM     I1H 3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1-PYRIDI
HETNAM   2 I1H N-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE
FORMUL      I1H    C27 H29 Cl2 N3 O3

RESIDUE   I1N     22
CONECT      C1     3 C2   C6   O1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    I1N             22
HETNAM     I1N (2S,3R,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXANONE
FORMUL      I1N    C6 H10 O6

RESIDUE   I1P     56
CONECT      C22    3 C17  C21  H22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C10  C9   N4
CONECT      C6     3 C1   N5   H6
CONECT      C3     3 C2   N4   N8
CONECT      N5     2 C6   N4
CONECT      C11    3 C10  C13  H11
CONECT      C10    3 C7   C11  N15
CONECT      C9     3 C7   N8   H9
CONECT      C17    3 C22  C18  N16
CONECT      C14    3 N15  N13  N16
CONECT      C13    3 C11  N13  H13
CONECT      N15    2 C10  C14
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  S23
CONECT      N4     3 C7   C3   N5
CONECT      N8     2 C3   C9
CONECT      N13    2 C14  C13
CONECT      N16    3 C17  C14  H16
CONECT      C21    3 C22  C20  H21
CONECT      S23    4 C20  N24  O31  O32
CONECT      N24    3 S23  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28 H291 H292 H293
CONECT      C30    4 N28 H301 H302 H303
CONECT      O31    1 S23
CONECT      O32    1 S23
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H16    1 N16
CONECT      H21    1 C21
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    I1P             56
HETSYN     I1P N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B]PYRIDAZ
HETSYN   2 I1P IN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE
HETNAM     I1P 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]-
FORMUL      I1P    C21 H24 N8 O2 S1

RESIDUE   I2P     39
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   P2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P4
CONECT      O5     2 C5   P5
CONECT      O6     2 C6   HO6
CONECT      P2     4 O2   O21  O22  O23
CONECT      O21    1 P2
CONECT      O22    2 P2  HO22
CONECT      O23    2 P2  HO23
CONECT      P4     4 O4   O41  O42  O43
CONECT      O41    1 P4
CONECT      O42    2 P4  HO42
CONECT      O43    2 P4  HO43
CONECT      P5     4 O5   O51  O52  O53
CONECT      O51    1 P5
CONECT      O52    2 P5  HO52
CONECT      O53    2 P5  HO53
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO6    1 O6
xxCONECT     HO22    1 O22
xxCONECT     HO23    1 O23
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO52    1 O52
xxCONECT     HO53    1 O53
END   
HET    I2P             39
HETSYN     I2P D-MYO-INOSITOL-2,4,5-TRISPHOSPHATE
HETNAM     I2P D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE
FORMUL      I2P    C6 H15 O15 P3

RESIDUE   I3A     18
CONECT      O      1 C3'
CONECT      C3'    3 O    C3   H3'
CONECT      C3     3 C3'  C2   C9
CONECT      C2     3 C3   N    H2
CONECT      N      3 C2   C8   HN
CONECT      C8     3 N    C9   C7
CONECT      C9     3 C3   C8   C4
CONECT      C4     3 C9   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   H7
CONECT      H3'    1 C3'
CONECT      H2     1 C2
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    I3A             18
HETNAM     I3A 1H-INDOLE-3-CARBALDEHYDE
FORMUL      I3A    C9 H7 N1 O1

RESIDUE   I3N     42
CONECT      C1     4 O2   H11  H12  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C7   N9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C6   C10  C17
CONECT      C10    3 N9   C11  C16
CONECT      C11    3 C5   C10  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O14  O15
CONECT      O14    2 C13  HXT
CONECT      O15    1 C13
CONECT      C16    4 C10 H161 H162 H163
CONECT      C17    4 N9   C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT      HXT    1 O14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    I3N             42
HETNAM     I3N 1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL-3-YL)-ACETIC ACID
FORMUL      I3N    C19 H19 N1 O3

RESIDUE   I3P     39
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P4
CONECT      O5     2 C5   P5
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    1 P1
CONECT      O12    2 P1  HO12
CONECT      O13    2 P1  HO13
CONECT      P4     4 O4   O41  O42  O43
CONECT      O41    1 P4
CONECT      O42    2 P4  HO42
CONECT      O43    2 P4  HO43
CONECT      P5     4 O5   O51  O52  O53
CONECT      O51    1 P5
CONECT      O52    2 P5  HO52
CONECT      O53    2 P5  HO53
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
xxCONECT     HO12    1 O12
xxCONECT     HO13    1 O13
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO52    1 O52
xxCONECT     HO53    1 O53
END   
HET    I3P             39
HETNAM     I3P D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE
FORMUL      I3P    C6 H15 O15 P3

RESIDUE   I3S     39
CONECT      O11    2 P3   H11
CONECT      P3     4 O11  O12  O10  O3
CONECT      O12    2 P3   H12
CONECT      O10    1 P3
CONECT      O3     2 P3   C3
CONECT      C3     4 O3   C2   C4   H3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O1   C6   H1
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   OP2  OP3  OP1
CONECT      OP2    1 P1
CONECT      OP3    2 P1   HP3
CONECT      OP1    2 P1   HP1
CONECT      C6     4 C1   O6   C5   H6
CONECT      O6     2 C6   HO6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   OP5  OP6  OP4
CONECT      OP5    2 P4   HP5
CONECT      OP6    2 P4   HP6
CONECT      OP4    1 P4
xxCONECT      H11    1 O11
xxCONECT      H12    1 O12
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
xxCONECT      HP3    1 OP3
xxCONECT      HP1    1 OP1
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H4     1 C4
xxCONECT      HP5    1 OP5
xxCONECT      HP6    1 OP6
END   
HET    I3S             39
HETNAM     I3S (1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL
FORMUL      I3S    C6 H15 O15 P3

RESIDUE   I40     42
CONECT      C1     4 C2   C10  H12  H11
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C11  H42  H41
CONECT      C5     3 C11  C12  N2
CONECT      C6     3 C7   C12  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C13  H9
CONECT      N1     2 C10  C13
CONECT      C10    3 C1   N1   C11
CONECT      C11    3 C4   C5   C10
CONECT      C12    3 C5   C6   C13
CONECT      C13    3 C9   N1   C12
CONECT      N2     3 C5   C14 H2N1
CONECT      I1     1 C17
CONECT      C14    4 N2   C15 H142 H141
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 I1   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H2N1    1 N2
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    I40             42
HETNAM     I40 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE
FORMUL      I40    C20 H19 I1 N2

RESIDUE   I42      6
CONECT      V      4 OV1  OV2  OV3  OV4
CONECT      OV1    1 V
CONECT      OV2    1 V
CONECT      OV3    1 V
CONECT      OV4    2 V    HV4
CONECT      HV4    1 OV4
END   
HET    I42              6
HETSYN     I42 VANADATE
HETNAM     I42 HYDROXY(DIOXIDO)OXOVANADIUM
FORMUL      I42    H1 O4 V1 2-

RESIDUE   I48     49
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   NA1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      NA1    3 C4   CA2  HA1
CONECT      CA2    4 NA1  CA3 HA21 HA22
CONECT      CA3    4 CA2  OA4 HA31 HA32
CONECT      OA4    2 CA3  C21
CONECT      C21    3 OA4  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  NB1
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C25 H271 H272 H273
CONECT      NB1    3 C23  SB2  HB1
CONECT      SB2    4 NB1  OBA  OBB  C31
CONECT      OBA    1 SB2
CONECT      OBB    1 SB2
CONECT      C31    3 SB2  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA1    1 NA1
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HB1    1 NB1
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    I48             49
HETNAM     I48 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BE
HETNAM   2 I48 NZENESULFONAMIDE
FORMUL      I48    C20 H22 N3 O3 S1 1+

RESIDUE   I4B     24
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3'  C4'  H2'
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT      C4'    4 C2' H4'1 H4'2 H4'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
END   
HET    I4B             24
HETNAM     I4B ISOBUTYLBENZENE
FORMUL      I4B    C10 H14

RESIDUE   I4P     44
CONECT      O41    2 P1   H41
CONECT      P1     4 O41  O21  O31  O11
CONECT      O21    1 P1
CONECT      O31    2 P1   H31
CONECT      O11    2 P1   C1
CONECT      C1     4 O11  C2   C6   H1
CONECT      C2     4 C1   O16  C3   H2
CONECT      O16    2 C2   H16
CONECT      C3     4 C2   O15  C4   H3
CONECT      O15    2 C3   P5
CONECT      P5     4 O15  O45  O25  O35
CONECT      O45    1 P5
CONECT      O25    2 P5   H25
CONECT      O35    2 P5   H35
CONECT      C4     4 C3   O14  C5   H4
CONECT      O14    2 C4   P4
CONECT      P4     4 O14  O44  O24  O34
CONECT      O44    2 P4   H44
CONECT      O24    1 P4
CONECT      O34    2 P4   H34
CONECT      C5     4 C4   O13  C6   H5
CONECT      O13    2 C5   H13
CONECT      C6     4 C1   C5   O12  H6
CONECT      O12    2 C6   P2
CONECT      P2     4 O12  O42  O22  O32
CONECT      O42    2 P2   H42
CONECT      O22    2 P2   H22
CONECT      O32    1 P2
xxCONECT      H41    1 O41
xxCONECT      H31    1 O31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H16    1 O16
CONECT      H3     1 C3
xxCONECT      H25    1 O25
xxCONECT      H35    1 O35
CONECT      H4     1 C4
xxCONECT      H44    1 O44
xxCONECT      H34    1 O34
CONECT      H5     1 C5
CONECT      H13    1 O13
CONECT      H6     1 C6
xxCONECT      H42    1 O42
xxCONECT      H22    1 O22
END   
HET    I4P             44
HETNAM     I4P (1S,3R,4R,6S)-1,3,4,6-TETRAPKISPHOSPHATE
FORMUL      I4P    C6 H16 O18 P4

RESIDUE   I52     82
CONECT      C38    4 C39  C37 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      C37    4 C38  C36 H371 H372
CONECT      C35    4 C36  C32 H351 H352
CONECT      C36    4 C37  C35 H361 H362
CONECT      C25    4 C23 H251 H252 H253
CONECT      C24    4 C23 H241 H242 H243
CONECT      N8     3 C7   C9   C13
CONECT      C7     4 N8   C6   H71  H72
CONECT      C9     4 N8   C10  H91  H92
CONECT      C13    4 N8   C12 H131 H132
CONECT      O11    2 C12  C10
CONECT      C12    4 C13  O11 H121 H122
CONECT      C10    4 C9   O11 H101 H102
CONECT      C31    3 C30  C32  H31
CONECT      C23    4 C25  C24  C4   H23
CONECT      O26    1 C3
CONECT      C4     4 C23  N5   C3   H4
CONECT      C6     4 C7   N5   H61  H62
CONECT      S14    4 N5   O21  C15  O22
CONECT      N5     3 C4   C6   S14
CONECT      C3     3 O26  C4   N2
CONECT      O1     2 N2   H1
CONECT      N2     3 C3   O1   H2
CONECT      O21    1 S14
CONECT      O41    1 C28
CONECT      C28    3 O41  N27  C29
CONECT      N27    3 C28  C18  H27
CONECT      C29    3 C28  C34  C30
CONECT      C33    3 C34  C32  H33
CONECT      C34    3 C29  C33  H34
CONECT      C30    3 C31  C29  H30
CONECT      C32    3 C35  C31  C33
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 N27  C17  C19
CONECT      C15    3 S14  C16  C20
CONECT      O22    1 S14
CONECT      C20    3 C15  C19  H20
CONECT      C17    3 C16  C18  H17
CONECT      C19    3 C18  C20  H19
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H31    1 C31
CONECT      H23    1 C23
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1     1 O1
CONECT      H2     1 N2
CONECT      H27    1 N27
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H30    1 C30
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    I52             82
HETSYN     I52 SC-74020
HETNAM     I52 N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN
HETNAM   2 I52 -4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE
FORMUL      I52    C29 H42 N4 O6 S1

RESIDUE   I58     30
CONECT      N      3 CA   H    H2
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CA     4 N    C    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   F    CD   HG
CONECT      F      1 CG
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CX   HZ
CONECT      CX     3 NZ   NX   CT
CONECT      NX     2 CX   HNX
CONECT      CT     4 CX   HT1  HT2  HT3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HNX    1 NX
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      HT3    1 CT
END   
HET    I58             30
HETNAM     I58 4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE
FORMUL      I58    C8 H16 F1 N3 O2

RESIDUE   I59     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   C11
CONECT      C11    4 C10  O12  P13  H11
CONECT      O12    2 C11  H12
CONECT      P13    4 C11  O15  O16  O17
CONECT      O15    1 P13
CONECT      O16    2 P13  H16
CONECT      O17    2 P13  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 O12
xxCONECT      H16    1 O16
xxCONECT      H17    1 O17
END   
HET    I59             27
HETSYN     I59 DPI59
HETNAM     I59 HYDROXY(1-NAPHTHYL)METHYLPHOSPHONIC ACID
FORMUL      I59    C11 H11 O4 P1

RESIDUE   I5C     34
CONECT      I      1 C5
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 I    C6   C4
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    I5C             34
HETNAM     I5C 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      I5C    C9 H13 I1 N3 O7 P1

RESIDUE   I5P     49
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   O12  H2
CONECT      C3     4 C2   C4   O13  H3
CONECT      C4     4 C3   C5   O14  H4
CONECT      C5     4 C4   C6   O15  H5
CONECT      C6     4 C1   C5   O16  H6
CONECT      O11    2 C1   P1
CONECT      P1     4 O11  O21  O31  O41
CONECT      O21    1 P1
CONECT      O31    2 P1   H31
CONECT      O41    2 P1   H41
CONECT      O12    2 C2   P2
CONECT      P2     4 O12  O22  O32  O42
CONECT      O22    1 P2
CONECT      O32    2 P2   H32
CONECT      O42    2 P2   H42
CONECT      O13    2 C3   P3
CONECT      P3     4 O13  O23  O33  O43
CONECT      O23    1 P3
CONECT      O33    2 P3   H33
CONECT      O43    2 P3   H43
CONECT      O14    2 C4   P4
CONECT      P4     4 O14  O24  O34  O44
CONECT      O24    1 P4
CONECT      O34    2 P4   H34
CONECT      O44    2 P4   H44
CONECT      O15    2 C5   P5
CONECT      P5     4 O15  O25  O35  O45
CONECT      O25    1 P5
CONECT      O35    2 P5   H35
CONECT      O45    2 P5   H45
CONECT      O16    2 C6   H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      H31    1 O31
xxCONECT      H41    1 O41
xxCONECT      H32    1 O32
xxCONECT      H42    1 O42
xxCONECT      H33    1 O33
xxCONECT      H43    1 O43
xxCONECT      H34    1 O34
xxCONECT      H44    1 O44
xxCONECT      H35    1 O35
xxCONECT      H45    1 O45
CONECT      H16    1 O16
END   
HET    I5P             49
HETNAM     I5P INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE
FORMUL      I5P    C6 H17 O21 P5

RESIDUE   I5S     50
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C30
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C29
CONECT      C6     4 C5   O7  H6C1 H6C2
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9  H8C1 H8C2
CONECT      C9     4 C8   N10 H9C1 H9C2
CONECT      N10    3 C9   C13  H10
CONECT      C13    4 N10  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  S16  H15
CONECT      S16    4 N15  O17  O18  C19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      C19    3 S16  C20  C28
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C19  C23  C27
CONECT      C29    3 C5   C30  H29
CONECT      C30    3 C2   C29  H30
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 N15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    I5S             50
HETNAM     I5S ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)E
HETNAM   2 I5S THYLAMINO)ETHYL)AMIDE
FORMUL      I5S    C20 H22 Cl1 N3 O3 S1

RESIDUE   I84     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   C15
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C2  H111 H112 H113
CONECT      C15    4 C3   C16 H151 H152
CONECT      C16    3 C15  N19  O21
CONECT      N19    3 C16  C20  H19
CONECT      C20    3 N19  C22  C26
CONECT      O21    1 C16
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  C33
CONECT      C24    3 C23  C25  S37
CONECT      C25    3 C24  C26  C29
CONECT      C26    3 C20  C25  H26
CONECT      C29    4 C25 H291 H292 H293
CONECT      C33    4 C23 H331 H332 H333
CONECT      S37    4 C24  N38  O45  O46
CONECT      N38    3 S37  C39  H38
CONECT      C39    4 N38  C40 H391 H392
CONECT      C40    3 C39  O43  O44
CONECT      O43    2 C40  H43
CONECT      O44    1 C40
CONECT      O45    1 S37
CONECT      O46    1 S37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 N19
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H38    1 N38
CONECT     H391    1 C39
CONECT     H392    1 C39
xxCONECT      H43    1 O43
END   
HET    I84             49
HETSYN     I84 INHIBITOR IDD 384
HETNAM     I84 [2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL
HETNAM   2 I84 ]-GLYCINE
FORMUL      I84    C19 H22 N2 O5 S1

RESIDUE   I96     40
CONECT      C1     3 C2   N3   C4
CONECT      C2     3 C1   C5   C6
CONECT      N3     3 C1   C7   HN3
CONECT      C4     3 C1   C8   H4
CONECT      C5     3 C2   C9   H5
CONECT      C6     4 C2   C10  C11  H6
CONECT      C7     3 N3   N12  N13
CONECT      C8     3 C4   C9   H8
CONECT      C9     3 C5   C8   H9
CONECT      C10    4 C6  H101 H102 H103
CONECT      C11    4 C6  H111 H112 H113
CONECT      N12    2 C7   C14
CONECT      N13    3 C7   N15 HN13
CONECT      C14    3 N12  N15  S16
CONECT      N15    2 N13  C14
CONECT      S16    2 C14  C17
CONECT      C17    4 S16  C18 H171 H172
CONECT      C18    3 C17  C19  S20
CONECT      C19    3 C18  C21  H19
CONECT      S20    2 C18  C22
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 S20  C21  H22
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     HN13    1 N13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    I96             40
HETNAM     I96 N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2,
HETNAM   2 I96 4-TRIAZOL-5-AMINE
FORMUL      I96    C16 H18 N4 S2

RESIDUE    IA     56
CONECT      C      3 C2   C4   H
CONECT      C1     3 C3   C5   C6
CONECT      C2     3 C    C3   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 C    C5   I
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C1   N1   N2
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      N1     3 C6   C7   HN1
CONECT      N2     2 C6   C8
CONECT      C13    3 C11  N3   N4
CONECT      C14    3 C15  C19  N3
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N6
CONECT      C19    3 C14  C18  H19
CONECT      N3     3 C13  C14  HN3
CONECT      N4     2 C13  C15
CONECT      N6     3 C18  C20  C23
CONECT      N7     4 C21  C22  C24  HN7
CONECT      C20    4 N6   C21 H201 H202
CONECT      C21    4 N7   C20 H211 H212
CONECT      C22    4 N7   C23 H221 H222
CONECT      C23    4 N6   C22 H231 H232
CONECT      C24    4 N7  H241 H242 H243
CONECT      I      1 C4
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN3    1 N3
CONECT      HN7    1 N7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    IA              56
HETNAM     IA  2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BE
HETNAM   2 IA  NZIMIDAZOLE
FORMUL      IA     C25 H24 I1 N6 1+

RESIDUE   IAA     38
CONECT      O4     2 C18  HO4
CONECT      C18    3 O4   O3   C17
CONECT      O3     1 C18
CONECT      C17    4 C18  O2  H171 H172
CONECT      O2     2 C17  N3
CONECT      N3     2 O2   C10
CONECT      C10    3 N3   C9   C12
CONECT      C9     3 C10  C8   N2
CONECT      C8     3 C9   C7   C6
CONECT      C7     3 C8   O1   N1
CONECT      O1     1 C7
CONECT      N1     2 C7   C1
CONECT      C1     3 N1   C2   C6
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C8   C1   C5
CONECT      N2     2 C9   C11
CONECT      C11    3 N2   C16  C12
CONECT      C16    4 C11  C15 H161 H162
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C10  C11  C13
CONECT      HO4    1 O4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    IAA             38
HETSYN     IAA 2-{O-[2'-(2-OXO-(2H3H)INDOLE-3-YLIDENE)-(2'H3'H)INDOLE-
HETSYN   2 IAA 3'-YLIDENE]-AMINOOXY}-ACETATE
HETNAM     IAA ({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE
HETNAM   2 IAA ]AMINO}OXY)ACETIC ACID
FORMUL      IAA    C18 H13 N3 O4

RESIDUE   IAB     87
CONECT      C1X    4 C2X  O1X  O5X  H1X
CONECT      C2X    4 C1X  C3X  O2X  H2X
CONECT      C3X    4 C2X  C4X  O3X  H3X
CONECT      C4X    4 C3X  C5X  O4X  H4X
CONECT      C5X    4 C4X  C6X  O5X  H5X
CONECT      C6X    4 C5X  O6X H6X1 H6X2
CONECT      O1X    2 C1X  C6W
CONECT      O2X    2 C2X  H5
CONECT      O3X    2 C3X  H4
CONECT      O4X    2 C4X  C1Y
CONECT      O5X    2 C1X  C5X
CONECT      O6X    2 C6X  H6X
CONECT      C1Y    4 O4X  C2Y  O5Y  H1Y
CONECT      C2Y    4 C1Y  C3Y  O2Y  H2Y
CONECT      C3Y    4 C2Y  C4Y  O3Y  H3Y
CONECT      C4Y    4 C3Y  C5Y  N4Y  H1
CONECT      C5Y    4 C4Y  C6Y  O5Y  H5Y
CONECT      C6Y    4 C5Y H6Y1 H6Y2 H6Y3
CONECT      O2Y    2 C2Y  H3
CONECT      O3Y    2 C3Y  H2
CONECT      N4Y    3 C4Y  C1Z  H4Y
CONECT      O5Y    2 C1Y  C5Y
CONECT      C1Z    4 N4Y  C2Z  C6Z  H1Z
CONECT      C2Z    4 C1Z  O2Z  C3Z  H2Z
CONECT      O2Z    2 C2Z  H10
CONECT      C3Z    4 C2Z  O3Z  C4Z  H3Z
CONECT      O3Z    2 C3Z  H11
CONECT      C4Z    4 C3Z  O4Z  C5Z  H4Z
CONECT      O4Z    2 C4Z  H12
CONECT      C5Z    3 C4Z  C6Z  C7Z
CONECT      C6Z    3 C1Z  C5Z  H6Z
CONECT      C7Z    4 C5Z  O7Z H7Z1 H7Z2
CONECT      O7Z    2 C7Z  H7Z
CONECT      C1W    4 C2W  O5W  O1W  H1W
CONECT      C2W    4 C1W  C3W  O2W  H2W
CONECT      C3W    4 C2W  C4W  O3W  H3W
CONECT      C4W    4 C3W  C5W  O4W  H4W
CONECT      C5W    4 C4W  C6W  O5W  H5W
CONECT      C6W    4 O1X  C5W H6W1 H6W2
CONECT      O2W    2 C2W  H7
CONECT      O3W    2 C3W  H8
CONECT      O4W    2 C4W  H9
CONECT      O5W    2 C1W  C5W
CONECT      O1W    2 C1W  H6
CONECT      H1X    1 C1X
CONECT      H2X    1 C2X
CONECT      H3X    1 C3X
CONECT      H4X    1 C4X
CONECT      H5X    1 C5X
CONECT     H6X1    1 C6X
CONECT     H6X2    1 C6X
CONECT      H5     1 O2X
CONECT      H4     1 O3X
CONECT      H6X    1 O6X
CONECT      H1Y    1 C1Y
CONECT      H2Y    1 C2Y
CONECT      H3Y    1 C3Y
CONECT      H1     1 C4Y
CONECT      H5Y    1 C5Y
CONECT     H6Y1    1 C6Y
CONECT     H6Y2    1 C6Y
CONECT     H6Y3    1 C6Y
CONECT      H3     1 O2Y
CONECT      H2     1 O3Y
CONECT      H4Y    1 N4Y
CONECT      H1Z    1 C1Z
CONECT      H2Z    1 C2Z
CONECT      H10    1 O2Z
CONECT      H3Z    1 C3Z
CONECT      H11    1 O3Z
CONECT      H4Z    1 C4Z
CONECT      H12    1 O4Z
CONECT      H6Z    1 C6Z
CONECT     H7Z1    1 C7Z
CONECT     H7Z2    1 C7Z
CONECT      H7Z    1 O7Z
CONECT      H1W    1 C1W
CONECT      H2W    1 C2W
CONECT      H3W    1 C3W
CONECT      H4W    1 C4W
CONECT      H5W    1 C5W
CONECT     H6W1    1 C6W
CONECT     H6W2    1 C6W
CONECT      H7     1 O2W
CONECT      H8     1 O3W
CONECT      H9     1 O4W
CONECT      H6     1 O1W
END   
HET    IAB             87
HETSYN     IAB 4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLO
HETSYN   2 IAB HEX-2-EN-1-YL]AMINO}-ALPHA-D-LYXO-HEXOPYRANOSYL-(1->4)-
HETSYN   3 IAB ALPHA-D-THREO-HEXOPYRANOSYL-(1->6)-ALPHA-L-THREO-HEXOPY
HETSYN   4 IAB RANOSE
HETNAM     IAB ISO-ACARBOSE
FORMUL      IAB    C25 H43 N1 O18

RESIDUE   IAC     22
CONECT      C      3 C1   C5   N
CONECT      C1     3 C    C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C7     3 C1   C8   C17
CONECT      C8     3 C7   N    H8
CONECT      C17    4 C7   C18 H171 H172
CONECT      C18    3 C17  O2   O3
CONECT      N      3 C    C8   HN
CONECT      O2     2 C18  HO2
CONECT      O3     1 C18
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN     1 N
CONECT      HO2    1 O2
END   
HET    IAC             22
HETSYN     IAC INDOLE ACETIC ACID
HETNAM     IAC 1H-INDOL-3-YLACETIC ACID
FORMUL      IAC    C10 H9 N1 O2

RESIDUE   IAD     35
CONECT      OD2    2 CG   HD2
CONECT      CG     3 OD2  OD1  CB
CONECT      OD1    1 CG
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      O1     2 C    HO1
CONECT      N      3 CA   C11  H
CONECT      C11    3 N    O11  C10
CONECT      O11    1 C11
CONECT      C10    4 C11  C3   H1   H2A
CONECT      C3     3 C10  C2   C9
CONECT      C2     3 C3   N1   H2
CONECT      N1     3 C2   C8   HN1
CONECT      C9     3 C3   C4   C8
CONECT      C4     3 C9   C5   H4
CONECT      C8     3 N1   C9   C7
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      HD2    1 OD2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HO1    1 O1
CONECT      H      1 N
CONECT      H1     1 C10
CONECT      H2A    1 C10
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    IAD             35
HETNAM     IAD N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID
FORMUL      IAD    C14 H14 N2 O5

RESIDUE   IAG     29
CONECT      O3     2 C12  HO3
CONECT      C12    3 O3   O2   C11
CONECT      O2     1 C12
CONECT      C11    4 C12  N2  H111 H112
CONECT      N2     3 C11  C10  HN2
CONECT      C10    3 N2   O1   C9
CONECT      O1     1 C10
CONECT      C9     4 C10  C2  HC91 HC92
CONECT      C2     3 C9   C1   C7
CONECT      C1     3 C2   N1   HC1
CONECT      N1     3 C1   C8   HN1
CONECT      C7     3 C2   C8   C3
CONECT      C8     3 N1   C7   C6
CONECT      C6     3 C8   C5   HC6
CONECT      C5     3 C6   C4   HC5
CONECT      C4     3 C5   C3   HC4
CONECT      C3     3 C7   C4   HC3
CONECT      HO3    1 O3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN2    1 N2
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HC1    1 C1
CONECT      HN1    1 N1
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC4    1 C4
CONECT      HC3    1 C3
END   
HET    IAG             29
HETNAM     IAG N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID
FORMUL      IAG    C12 H12 N2 O3

RESIDUE   IAM     37
CONECT      N      3 CA   HN2  H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HB1
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  CT
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CT     4 CZ   NH   HT1  HT2
CONECT      NH     3 CT   CI   HH
CONECT      CI     4 NH   CK1  CK2  HI
CONECT      CK1    4 CI  HK11 HK12 HK13
CONECT      CK2    4 CI  HK21 HK22 HK23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN2    1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HB1    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      HH     1 NH
CONECT      HI     1 CI
CONECT     HK11    1 CK1
CONECT     HK12    1 CK1
CONECT     HK13    1 CK1
CONECT     HK21    1 CK2
CONECT     HK22    1 CK2
CONECT     HK23    1 CK2
CONECT      HXT    1 OXT
END   
HET    IAM             37
HETNAM     IAM 4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE
FORMUL      IAM    C13 H20 N2 O2

RESIDUE   IAP     23
CONECT      B      3 O1   O2   C1
CONECT      O1     2 B   HO11
CONECT      O2     2 B   HO21
CONECT      C1     3 B    C2   C6
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C1   C5   H61
CONECT      N1     3 C5   C7  HN11
CONECT      C7     3 N1   O3   C8
CONECT      O3     1 C7
CONECT      C8     4 C7   I    H81  H82
CONECT      I      1 C8
CONECT     HO11    1 O1
CONECT     HO21    1 O2
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT     HN11    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    IAP             23
HETNAM     IAP 4-IODO-ACETAMIDO PHENYLBORONIC ACID
FORMUL      IAP    C8 H9 B1 I1 N1 O3

RESIDUE   IAS     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    IAS             16
HETSYN     IAS ISOASPARTYL GROUP
HETNAM     IAS BETA-ASPARTYL RESIDUE (GAMMA-LINKED)
FORMUL      IAS    C4 H7 N1 O4

RESIDUE   IAV     38
CONECT      O1     1 C10
CONECT      C10    3 O1   N2   C9
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12  C13  H11
CONECT      C12    3 C11  O2   O3
CONECT      O2     1 C12
CONECT      O3     2 C12  HO3
CONECT      C13    4 C11  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C9     4 C10  C2  HC91 HC92
CONECT      C2     3 C9   C1   C7
CONECT      C1     3 C2   N1   HC1
CONECT      N1     3 C1   C8   HN1
CONECT      C8     3 N1   C6   C7
CONECT      C6     3 C8   C5   HC6
CONECT      C7     3 C2   C8   C3
CONECT      C3     3 C7   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C6   C4   HC5
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HC1    1 C1
CONECT      HN1    1 N1
CONECT      HC6    1 C6
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
END   
HET    IAV             38
HETNAM     IAV N-[1H-INDOL-3-YL-ACETYL]VALINE ACID
FORMUL      IAV    C15 H18 N2 O3

RESIDUE    IB     60
CONECT      CYT    3 C2   C4   O
CONECT      C1     3 C3   C5   C6
CONECT      C2     3 CYT  C3   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 CYT  C5   I
CONECT      C5     3 C1   C4   H5
CONECT      O      2 CYT  CN2
CONECT      C6     3 C1   N1   N2
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      N1     3 C6   C7   HN1
CONECT      N2     2 C6   C8
CONECT      C13    3 C11  N3   N4
CONECT      C14    3 C15  C19  N3
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N6
CONECT      C19    3 C14  C18  H19
CONECT      N3     3 C13  C14  HN3
CONECT      N4     2 C13  C15
CONECT      N6     3 C18  C20  C23
CONECT      N7     4 C21  C22  C24  HN7
CONECT      C20    4 N6   C21 H201 H202
CONECT      C21    4 N7   C20 H211 H212
CONECT      C22    4 N7   C23 H221 H222
CONECT      C23    4 N6   C22 H231 H232
CONECT      C24    4 N7  H241 H242 H243
CONECT      I      1 C4
CONECT      CN2    4 O   HN21 HN22 HN23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN3    1 N3
CONECT      HN7    1 N7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
END   
HET    IB              60
HETNAM     IB  2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-
HETNAM   2 IB  2,5'-BI-BENZIMIDAZOLE
FORMUL      IB     C26 H26 I1 N6 O1 1+

RESIDUE   IB2     78
CONECT      PA     4 O1A  O2A  C3A  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      C3A    4 PA   PB  H3A1 H3A2
CONECT      PB     4 C3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  S2G  O5'
CONECT      O1G    1 PG
CONECT      S2G    2 PG  HSG2
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3'
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C1D    4 O4D  C2D  N9A  H1D
CONECT      O5'    2 PG   C5'
CONECT      C5'    4 O5'  C4' H51X H52X
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3X
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2X
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N9A    3 C1D  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HNA1 HNA2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
xxCONECT     HOA2    1 O2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
xxCONECT     HOB2    1 O2B
CONECT     HSG2    1 S2G
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3'    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H1D    1 C1D
CONECT     H51X    1 C5'
CONECT     H52X    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3X    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2X    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H8A    1 C8A
CONECT     HNA1    1 N6A
CONECT     HNA2    1 N6A
CONECT      H2A    1 C2A
END   
HET    IB2             78
HETSYN     IB2 ADO-P-CH2-P-PS-ADO
HETNAM     IB2 P1-P2-METHYLENE-P3-THIO-DIADENOSINE TRIPHOSPHATE
FORMUL      IB2    C21 H29 N10 O14 P3 S1

RESIDUE   IBA     52
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C6   C4   N5
CONECT      C4     3 C5   C3   N4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C7   C1
CONECT      C7     3 C6   C2   H7
CONECT      C1     3 C2   O21  O20
CONECT      O21    2 C1   H21
CONECT      O20    1 C1
CONECT      N4     3 C4   C8   HN4
CONECT      C8     4 N4   C11  C9   H8
CONECT      C11    4 C8   C12 H111 H112
CONECT      C9     4 C8   C10  H91  H92
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    4 C9  H101 H102 H103
CONECT      N5     3 C5   C13  C16
CONECT      C13    4 N5   C14  C18  C17
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 N5   C15  O13
CONECT      O13    1 C16
CONECT      C18    4 C13  O18 H181 H182
CONECT      O18    2 C18  H18
CONECT      C17    4 C13  N17 H171 H172
CONECT      N17    3 C17  H11  H12
CONECT      H21    1 O21
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H18    1 O18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H11    1 N17
CONECT      H12    1 N17
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H3     1 C3
END   
HET    IBA             52
HETSYN     IBA 1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5-H
HETSYN   2 IBA YDROXYMETHYL-PYRROLIDIN-2-ONE
HETNAM     IBA 4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-OXOPYRROLID
HETNAM   2 IBA IN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC ACID
FORMUL      IBA    C18 H27 N3 O4

RESIDUE   IBB     50
CONECT      C1     4 C4   N1   N2   H1
CONECT      C2     4 C3   N1  H21A  H22
CONECT      C3     4 C2   N2   H31  H32
CONECT      C4     3 C1   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N4
CONECT      C8     3 C7   C9   N3
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C22  N3   N4
CONECT      C11    3 C12  C23  N6
CONECT      C12    3 C11  C13  N5
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C22  H14
CONECT      C15    3 C16  N5   N6
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O1
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C10  C14  C23
CONECT      C23    3 C11  C22  H23
CONECT      N1     3 C1   C2   HN1
CONECT      N2     3 C1   C3   HN2
CONECT      N3     3 C8   C10  HN3
CONECT      N4     2 C7   C10
CONECT      N5     2 C12  C15
CONECT      N6     3 C11  C15  HN6
CONECT      O1     2 C19  HO1
CONECT      H1     1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN6    1 N6
CONECT      HO1    1 O1
END   
HET    IBB             50
HETNAM     IBB 5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPHENYL)-5-BENZIMIDAZO
HETNAM   2 IBB LYL]BENZIMIDAZOLE
FORMUL      IBB    C23 H20 N6 O1

RESIDUE   IBC     31
CONECT      O4     2 C11  HO4
CONECT      C11    3 O4   O3   C10
CONECT      O3     1 C11
CONECT      C10    4 C11  N2   C9   H10
CONECT      N2     3 C10 HN21 HN22
CONECT      C9     4 C10  C4   H91  H92
CONECT      C4     3 C9   C1   C5
CONECT      C1     3 C4   C3   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C3   H81  H82
CONECT      C3     3 C1   C8   O1
CONECT      O1     2 C3   N1
CONECT      N1     2 O1   C2
CONECT      C2     3 C1   N1   O2
CONECT      O2     2 C2   HO2
CONECT      HO4    1 O4
CONECT      H10    1 C10
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO2    1 O2
END   
HET    IBC             31
HETSYN     IBC 2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISO
HETSYN   2 IBC XAZOLYL)PROPIONIC ACID
HETNAM     IBC 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)
HETNAM   2 IBC -L-ALANINE
FORMUL      IBC    C11 H14 N2 O4

RESIDUE   IBG     50
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1 HA1C
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HCB1 HCB2
CONECT      CG1    4 CB1  CD1 HCG1 HCG2
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2 HA2C
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  CS
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HC31 HC32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    2 C3   H31
CONECT      O32    1 C3
CONECT      CS     4 SG2  C1S HCS1 HCS2
CONECT      C1S    3 CS   C2S  C6S
CONECT      C2S    3 C1S  C3S  I2S
CONECT      C3S    3 C2S  C4S  H3S
CONECT      I2S    1 C2S
CONECT      C4S    3 C3S  C5S  H4S
CONECT      C5S    3 C4S  C6S  H5S
CONECT      C6S    3 C1S  C5S  H6S
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HA1C    1 CA1
CONECT      H12    1 O12
CONECT     HCB1    1 CB1
CONECT     HCB2    1 CB1
CONECT     HCG1    1 CG1
CONECT     HCG2    1 CG1
CONECT      HN2    1 N2
CONECT     HA2C    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HC31    1 CA3
CONECT     HC32    1 CA3
CONECT      H31    1 O31
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT      H3S    1 C3S
CONECT      H4S    1 C4S
CONECT      H5S    1 C5S
CONECT      H6S    1 C6S
END   
HET    IBG             50
HETNAM     IBG GAMMA-GLUTAMYL[S-(2-IODOBENZYL)CYSTEINYL]GLYCINE
FORMUL      IBG    C17 H22 I1 N3 O6 S1

RESIDUE   IBM     30
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     3 C4   C2   C11
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C2   C6   C10
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      O2     1 C2
CONECT      C10    4 N1  H101 H102 H103
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    IBM             30
HETNAM     IBM 3-ISOBUTYL-1-METHYLXANTHINE
FORMUL      IBM    C10 H14 N4 O2

RESIDUE   IBO     15
CONECT      CA     4 C    CB1  CB2  HA
CONECT      C      3 CA   NA   O2
CONECT      NA     3 C   HAN1 HAN2
CONECT      O2     1 C
CONECT      CB1    4 CA  HB11 HB12 HB13
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT     HAN1    1 NA
CONECT     HAN2    1 NA
CONECT      HA     1 CA
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
END   
HET    IBO             15
HETNAM     IBO 2-METHYLPROPANAMIDE
FORMUL      IBO    C4 H9 N1 O1

RESIDUE   IBP     33
CONECT      C1     3 C6   O1   O2
CONECT      C2     4 C3   C11  H21  H22
CONECT      C3     4 C2   C4   C5   H31
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      C6     4 C1   C7   C8   H61
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C2   C10  C12
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12 H131
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT      HO1    1 O1
END   
HET    IBP             33
HETSYN     IBP 2-(4-ISOBUTYLPHENYL)PROPIONIC ACID
HETNAM     IBP IBUPROFEN
FORMUL      IBP    C13 H18 O2

RESIDUE   IBR     28
CONECT      C'     3 O'   C2'  H'
CONECT      O'     1 C'
CONECT      C1'    3 C2'  C6'  C2
CONECT      C2'    3 C'   C1'  C3'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N      3 C4'  HN1  HN2
CONECT      C1     3 C2   O11  O12
CONECT      C2     4 C1'  C1   H21  H22
CONECT      O11    2 C1   C2E
CONECT      O12    1 C1
CONECT      C1E    4 C2E  BR  HE11 HE12
CONECT      C2E    4 O11  C1E HE21 HE22
CONECT      BR     1 C1E
CONECT      H'     1 C'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HE11    1 C1E
CONECT     HE12    1 C1E
CONECT     HE21    1 C2E
CONECT     HE22    1 C2E
END   
HET    IBR             28
HETNAM     IBR (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE
FORMUL      IBR    C11 H12 Br1 N1 O3

RESIDUE   IBS     48
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P4
CONECT      O5     2 C5   P5
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    1 P1
CONECT      O12    2 P1   C21
CONECT      C21    4 O12  C24 H211 H212
CONECT      C24    3 C21  O29  C25
CONECT      O29    1 C24
CONECT      C25    4 C24  O26  H25 H251
CONECT      O26    2 C25  H26
CONECT      O13    2 P1  HO13
CONECT      P4     4 O4   O41  O42  O43
CONECT      O41    1 P4
CONECT      O42    2 P4  HO42
CONECT      O43    2 P4  HO43
CONECT      P5     4 O5   O51  O52  O53
CONECT      O51    1 P5
CONECT      O52    2 P5  HO52
CONECT      O53    2 P5  HO53
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H25    1 C25
CONECT     H251    1 C25
CONECT      H26    1 O26
xxCONECT     HO13    1 O13
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO52    1 O52
xxCONECT     HO53    1 O53
END   
HET    IBS             48
HETNAM     IBS L-ALPHA-GLYCEROPHOSPHO-D-MYO-INOSITOL-4,5-BIS-PHOSPHATE
FORMUL      IBS    C9 H19 O17 P3

RESIDUE   IBZ     16
CONECT      S      2 C    HS1
CONECT      C      4 S    C1   H1   H2
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   I
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      I      1 C2
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HS1    1 S
END   
HET    IBZ             16
HETNAM     IBZ 2-IODOBENZYLTHIO GROUP
FORMUL      IBZ    C7 H7 I1 S1

RESIDUE    IC     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2' HO2'
CONECT      N2     3 C2   H21  H22
CONECT      C4     3 N3   O4   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N2   N3   N1
CONECT      O4     1 C4
CONECT      N1     3 C1'  C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   H5
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HO2'    1 O2'
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    IC              35
HETNAM     IC  ISOCYTIDINE-5'-MONOPHOSPHATE
FORMUL      IC     C9 H14 N3 O8 P1

RESIDUE   IC1     40
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C9   C10
CONECT      C4     3 C5   C9   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    3 C3   C1' H101
CONECT      C1'    3 C10  C2'  C6'
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6' H5'1
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O2'    2 C2'  C11
CONECT      O4'    2 C4'  C12
CONECT      O6'    2 C6'  C13
CONECT      C11    4 O2' H111 H112 H113
CONECT      C12    4 O4' H121 H122 H123
CONECT      C13    4 O6' H131 H132 H133
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H101    1 C10
CONECT     H3'1    1 C3'
CONECT     H5'1    1 C5'
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    IC1             40
HETSYN     IC1 IC261
HETNAM     IC1 3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLENE]-INDOLIN-2-ONE
FORMUL      IC1    C18 H17 N1 O4

RESIDUE   ICA     21
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   O7   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      C6     3 C3   O5   O6
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      O7     2 C2   CA
CONECT      CA     1 O7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    ICA             21
HETNAM     ICA ISOCITRATE CALCIUM COMPLEX
FORMUL      ICA    C6 H7 Ca1 O7

RESIDUE   ICF     12
CONECT      FAC    1 CAJ
CONECT      CAJ    4 FAC  FAD  FAE  CAI
CONECT      FAD    1 CAJ
CONECT      FAE    1 CAJ
CONECT      CAI    4 CAJ CLAF  OAG  HAI
CONECT     CLAF    1 CAI
CONECT      OAG    2 CAI  CAH
CONECT      CAH    4 OAG  FAB  FAA  HAH
CONECT      FAB    1 CAH
CONECT      FAA    1 CAH
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
END   
HET    ICF             12
HETSYN     ICF ISOFLURANE
HETNAM     ICF 1-CHLORO-2,2,2-TRIFLUOROETHYL DIFLUOROMETHYL ETHER
FORMUL      ICF    C3 H2 Cl1 F5 O1

RESIDUE   ICI     21
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   O7   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      C6     3 C3   O5   O6
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      O7     2 C2   HO7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO7    1 O7
END   
HET    ICI             21
HETNAM     ICI ISOCITRIC ACID
FORMUL      ICI    C6 H8 O7

RESIDUE   ICL     47
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   CL   C4
CONECT      CL     1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N1
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   O2   C9
CONECT      O2     1 C8
CONECT      C9     4 C8   C10  N2   H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      N2     3 C9   C13  HN2
CONECT      C13    3 N2   O3   O4
CONECT      O3     1 C13
CONECT      O4     2 C13  C14
CONECT      C14    4 O4   C15  C16  C17
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C14 H171 H172 H173
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    ICL             47
HETNAM     ICL [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]
HETNAM   2 ICL -CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      ICL    C17 H23 Cl1 N2 O4

RESIDUE   ICN     19
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   C5   O6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      O6     2 C4   H6
CONECT      C7     2 C4   N8
CONECT      N8     1 C7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H6     1 O6
END   
HET    ICN             19
HETNAM     ICN (S)-2-HYDROXY-2,3-DIMETHYLBUTANENITRILE
FORMUL      ICN    C6 H11 N1 O1

RESIDUE   ICP     16
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  CM2  N3A
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    2 C4A  HN4
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A H6A1
CONECT      C7A    3 C5A H7A1 H7A2
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      HN4    1 N4A
CONECT     H6A1    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
END   
HET    ICP             16
HETSYN     ICP 4-IMINO-5-METHIDYL-2-METHYLPYRIMIDINE
HETNAM     ICP 2-METHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE
FORMUL      ICP    C6 H7 N3

RESIDUE   ICR     36
CONECT      O6'    2 P    H6'
CONECT      P      4 O6'  O7'  O8'  O5'
CONECT      O7'    1 P
CONECT      O8'    2 P    H8'
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H3
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C5
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     4 N3   C7   C5   H4
CONECT      C7     3 C4   O9   O8
CONECT      O9     2 C7   HO9
CONECT      O8     1 C7
CONECT      C5     3 N1   C4   N6
CONECT      N6     2 C5   HN6
xxCONECT      H6'    1 O6'
xxCONECT      H8'    1 O8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HO9    1 O9
CONECT      HN6    1 N6
END   
HET    ICR             36
HETNAM     ICR (4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4,5
HETNAM   2 ICR -DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLIC ACID
FORMUL      ICR    C9 H14 N3 O9 P1

RESIDUE   ICT     21
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   O7   C3   H2
CONECT      O7     2 C2   HO7
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      C6     3 C3   O5   O6
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    ICT             21
HETNAM     ICT ISOCITRIC ACID
FORMUL      ICT    C6 H8 O7

RESIDUE   ICU     32
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N1   C5
CONECT      N1     3 C4  HN11 HN12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   O2   C11  H8
CONECT      O2     2 C8   C9
CONECT      C9     3 O2   O3   C10
CONECT      O3     1 C9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 C8   O4   O5
CONECT      O4     1 C11
CONECT      O5     2 C11  C12
CONECT      C12    4 O5  H121 H122 H123
CONECT      HXT    1 OXT
CONECT      H3     1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    ICU             32
HETNAM     ICU METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE
FORMUL      ICU    C12 H13 N1 O6

RESIDUE   ID2     28
CONECT      C2     3 O2   N1   N3
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   I
CONECT      C6     3 C5   N1   H6
CONECT      O2     1 C2
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C2   C6   C1'
CONECT      N3     3 C2   C4   HN3
CONECT      O4     1 C4
CONECT      I      1 C5
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      H6     1 C6
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    ID2             28
HETNAM     ID2 5-IODODEOXYURIDINE
FORMUL      ID2    C9 H11 I1 N2 O5

RESIDUE   ID5     38
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C2   C7   O15
CONECT      C5     3 C2   C6   F9
CONECT      C6     3 C3   C5   H6
CONECT      C7     3 C3   C4   C11
CONECT      F8     1 C25
CONECT      F9     1 C5
CONECT      C11    3 C7   O16  N36
CONECT      C13    3 C18  N21  S22
CONECT      F14    1 C27
CONECT      O15    2 C4   C20
CONECT      O16    1 C11
CONECT      C18    4 C13  N36 H181 H182
CONECT      C20    4 O15  C32 H201 H202
CONECT      N21    2 C13  C26
CONECT      S22    2 C13  C24
CONECT      F23    1 C29
CONECT      C24    3 S22  C26  C27
CONECT      C25    3 F8   C28  C29
CONECT      C26    3 N21  C24  C29
CONECT      C27    3 F14  C24  C28
CONECT      C28    3 C25  C27  H28
CONECT      C29    3 F23  C25  C26
CONECT      C32    3 C20  O33  O34
CONECT      O33    2 C32  H33
CONECT      O34    1 C32
CONECT      N36    3 C11  C18  H36
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H28    1 C28
xxCONECT      H33    1 O33
CONECT      H36    1 N36
END   
HET    ID5             38
HETSYN     ID5 IDD552
HETNAM     ID5 [5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)M
HETNAM   2 ID5 ETHYL]AMINO}CARBONYL)PHENOXY]ACETIC ACID
FORMUL      ID5    C17 H10 F4 N2 O4 S1

RESIDUE   IDA     38
CONECT      N2     3 C10 HN21 HN22
CONECT      C10    3 N2   O1   C9
CONECT      O1     1 C10
CONECT      C9     4 C10  C1  HC91 HC92
CONECT      C1     3 C9   N1   C2
CONECT      N1     3 C1   C4   HN1
CONECT      C4     3 N1   C3   C8
CONECT      C3     3 C4   C2   C5
CONECT      C2     3 C1   C3   HC2
CONECT      C5     3 C3   C6   HC5
CONECT      C6     3 C5   C12  C7
CONECT      C12    4 C6   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C4   C7   C11
CONECT      C11    4 C8   C15 H111 H112
CONECT      C15    3 C11  O3   O2
CONECT      O3     1 C15
CONECT      O2     2 C15  HO2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HN1    1 N1
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HC7    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO2    1 O2
END   
HET    IDA             38
HETNAM     IDA (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC
HETNAM   2 IDA  ACID
FORMUL      IDA    C15 H18 N2 O3

RESIDUE   IDB     48
CONECT      I1     1 C2
CONECT      I2     1 C4
CONECT      I3     1 C6
CONECT      O1     1 C7
CONECT      O2     2 C9   H2
CONECT      O3     1 C9
CONECT      N1     3 C3   C7   H1
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 I1   C1   C3
CONECT      C3     3 N1   C2   C4
CONECT      C4     3 I2   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 I3   C1   C5
CONECT      C7     3 O1   N1   C8
CONECT      C8     4 C7   C10 H8C1 H8C2
CONECT      C9     3 O2   O3   C1
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C19 H111 H112
CONECT      I4     1 C13
CONECT      I5     1 C15
CONECT      I6     1 C17
CONECT      O4     1 C18
CONECT      O5     2 C20  HA
CONECT      O6     1 C20
CONECT      N2     3 C14  C18  HB
CONECT      C12    3 C13  C17  C20
CONECT      C13    3 I4   C12  C14
CONECT      C14    3 N2   C13  C15
CONECT      C15    3 I5   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 I6   C12  C16
CONECT      C18    3 O4   N2   C19
CONECT      C19    4 C11  C18 H191 H192
CONECT      C20    3 O5   O6   C12
CONECT      H2     1 O2
CONECT      H1     1 N1
CONECT      H5     1 C5
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HA     1 O5
CONECT      HB     1 N2
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    IDB             48
HETSYN     IDB 3,3'-[(1,6-DIOXOHEXANE-1,6-DIYL)DIIMINO]BIS(2,4,6-TRIIO
HETSYN   2 IDB DOBENZOIC ACID)
HETNAM     IDB 3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANO
HETNAM   2 IDB YLAMINO]-2,4,6-TRIIODO-BENZOIC ACID
FORMUL      IDB    C20 H14 I6 N2 O6

RESIDUE   IDC     47
CONECT      C1A    4 C2A  O5A  O4B HC1A
CONECT      C2A    4 C1A  C3A  O2A HC2A
CONECT      C3A    4 C2A  C4A  O3A HC3A
CONECT      C4A    4 C3A  C5A  O4A HC4A
CONECT      C5A    4 C4A  C6A  O5A HC5A
CONECT      C6A    4 C5A  O6A HCA1 HCA2
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    3 C2B  N1B  N2B
CONECT      C2B    4 C1B  C3B  O2B HC2B
CONECT      C3B    4 C2B  C4B  O3B HC3B
CONECT      C4B    4 C3B  C5B  O4B HC4B
CONECT      C5B    4 C4B  C6B  N1B HC5B
CONECT      C6B    4 C5B  O6B HCB1 HCB2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C1A  C4B
CONECT      N1B    3 C1B  C5B  C8B
CONECT      O6B    2 C6B HO6B
CONECT      N2B    2 C1B  C7B
CONECT      C7B    3 N2B  C8B HC7B
CONECT      C8B    3 N1B  C7B HC8B
CONECT     HC1A    1 C1A
CONECT     HC2A    1 C2A
CONECT     HC3A    1 C3A
CONECT     HC4A    1 C4A
CONECT     HC5A    1 C5A
CONECT     HCA1    1 C6A
CONECT     HCA2    1 C6A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO4A    1 O4A
CONECT     HO6A    1 O6A
CONECT     HC2B    1 C2B
CONECT     HC3B    1 C3B
CONECT     HC4B    1 C4B
CONECT     HC5B    1 C5B
CONECT     HCB1    1 C6B
CONECT     HCB2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT     HC7B    1 C7B
CONECT     HC8B    1 C8B
END   
HET    IDC             47
HETSYN     IDC IMIDAZOLE-DERIVED CELLOBIOSE
HETNAM     IDC 5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDI
HETNAM   2 IDC N-6YL-7,8-DIOL-GLUCOPYRANOSIDE
FORMUL      IDC    C14 H22 N2 O9

RESIDUE   IDD     36
CONECT      C1     3 C2   C6   C7B
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C1B    3 C2B  N1B  N2B
CONECT      C2B    4 C1B  C3B  O2B H2B1
CONECT      C3B    4 C2B  C4B  O3B H3B1
CONECT      C4B    4 C3B  C5B  O4B H4B1
CONECT      C5B    4 C4B  C6B  N1B H5B1
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HO21
CONECT      O3B    2 C3B HO31
CONECT      O4B    2 C4B HO41
CONECT      N1B    3 C1B  C5B  C8B
CONECT      O6B    2 C6B HO61
CONECT      N2B    2 C1B  C7B
CONECT      C7B    3 C1   N2B  C8B
CONECT      C8B    3 N1B  C7B H8B1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H2B1    1 C2B
CONECT     H3B1    1 C3B
CONECT     H4B1    1 C4B
CONECT     H5B1    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO21    1 O2B
CONECT     HO31    1 O3B
CONECT     HO41    1 O4B
CONECT     HO61    1 O6B
CONECT     H8B1    1 C8B
END   
HET    IDD             36
HETSYN     IDD GLUCO-PHENYLIMIDAZOLE
HETNAM     IDD (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-PHENYL-5,6,7,8-TETRAH
HETNAM   2 IDD YDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
FORMUL      IDD    C14 H16 N2 O4

RESIDUE   IDE     41
CONECT      O6B    2 C6B  H6B
CONECT      C6B    4 O6B  C5B H6B1 H6B2
CONECT      C5B    4 C6B  C4B  N1B  H5B
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  H3
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  H2
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  H1
CONECT      N1B    3 C5B  C8B  C1B
CONECT      C8B    3 N1B  C7B  H8B
CONECT      C7B    3 C8B  N2B  C7
CONECT      N2B    2 C7B  C1B
CONECT      C1B    3 C2B  N1B  N2B
CONECT      C7     4 C7B  N1   H71  H72
CONECT      N1     3 C7   C1   HN1
CONECT      C1     3 N1   C6   C2
CONECT      C6     3 C1   C5   H8
CONECT      C5     3 C6   C4   H7
CONECT      C4     3 C5   C3   H6
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C1   C3   H4
CONECT      H6B    1 O6B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      H3     1 O4B
CONECT      H3B    1 C3B
CONECT      H2     1 O3B
CONECT      H2B    1 C2B
CONECT      H1     1 O2B
CONECT      H8B    1 C8B
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT      H8     1 C6
CONECT      H7     1 C5
CONECT      H6     1 C4
CONECT      H5     1 C3
CONECT      H4     1 C2
END   
HET    IDE             41
HETSYN     IDE ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE
HETNAM     IDE (5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(H
HETNAM   2 IDE YDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
FORMUL      IDE    C15 H19 N3 O4

RESIDUE   IDG     26
CONECT      C5     4 O5   C4   C6   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   N6   H61  H62
CONECT      N6     3 C6  HN61 HN62
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    IDG             26
HETNAM     IDG O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSE
FORMUL      IDG    C6 H14 N2 O4

RESIDUE   IDH     14
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   I5   H5
CONECT      C6     4 N1   C5  H6C1 H6C2
CONECT      I5     1 C5
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    IDH             14
HETNAM     IDH (5S)-5-IODODIHYDRO-2,4(1H,3H)-PYRIMIDINEDIONE
FORMUL      IDH    C4 H5 I1 N2 O2

RESIDUE   IDI     21
CONECT      I      1 C6
CONECT      C4     3 C5   C9  HC41
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 I    C5   C7
CONECT      C7     3 C6   C8  HC71
CONECT      C8     3 C7   C9   C1
CONECT      C9     3 C4   C8   C3
CONECT      C1     4 C8   N1  HC11 HC12
CONECT      C2     4 C3   N1  HC21 HC22
CONECT      C3     4 C9   C2  HC31 HC32
CONECT      N1     3 C1   C2  HN11
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC71    1 C7
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HN11    1 N1
END   
HET    IDI             21
HETNAM     IDI 7-IODO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
FORMUL      IDI    C9 H10 I1 N1

RESIDUE   IDM     18
CONECT      N1     3 C2   C7A  HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4A  H31  H32
CONECT      C4A    3 C3   C4   C7A
CONECT      C4     3 C4A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 N1   C4A  C7
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    IDM             18
HETNAM     IDM INDOLINE
FORMUL      IDM    C8 H9 N1

RESIDUE   IDN     50
CONECT      C01    3 C02  N06  N19
CONECT      C02    3 C01  C03  C25
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  N06  H05
CONECT      N06    2 C01  C05
CONECT      C07    3 C04  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 C09  C12  C13
CONECT      C12    4 N11 H121 H122 H123
CONECT      C13    4 N11  C14 H131 H132
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C15  C17  C20
CONECT      C17    3 N16  C18  C23
CONECT      C18    3 C14  C17  C24
CONECT      N19    3 C01  C27  H19
CONECT      C20    4 N16 H201 H202 H203
CONECT      C21    3 C22  C24  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      C24    3 C18  C21  H24
CONECT      C25    4 C02  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 N19  C26  O28
CONECT      O28    1 C27
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    IDN             50
HETSYN     IDN INDOLE NAPHTHYRIDINONE
HETNAM     IDN (E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO-
HETNAM   2 IDN 5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE
FORMUL      IDN    C22 H22 N4 O2

RESIDUE   IDO      1
END   
HET    IDO              1
HETNAM     IDO IODO GROUP
FORMUL      IDO    I1

RESIDUE   IDP     41
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    IDP             41
HETNAM     IDP INOSINE-5'-DIPHOSPHATE
FORMUL      IDP    C10 H14 N4 O11 P2

RESIDUE   IDR     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HOB    1 O6B
END   
HET    IDR             23
HETNAM     IDR L-IDURONIC ACID
FORMUL      IDR    C6 H10 O7

RESIDUE   IDS     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O61  O62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   S
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O61    1 C6
CONECT      O62    2 C6   HO6
CONECT      S      4 O2   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O62
CONECT     HOS3    1 O3S
END   
HET    IDS             27
HETNAM     IDS O2-SULFO-GLUCURONIC ACID
FORMUL      IDS    C6 H10 O10 S1

RESIDUE   IDT     21
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   O6A  O6B
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HOB    1 O6B
END   
HET    IDT             21
HETNAM     IDT 4,5-DEHYDRO-L-IDURONIC ACID
FORMUL      IDT    C6 H8 O7

RESIDUE   IDU     25
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O61  O62
CONECT      O2     2 C2   S
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O61    1 C6
CONECT      O62    2 C6   HO6
CONECT      S      4 O2   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      HO6    1 O62
CONECT     HOS3    1 O3S
END   
HET    IDU             25
HETNAM     IDU 1,4-DIDEOXY-O2-SULFO-GLUCURONIC ACID
FORMUL      IDU    C6 H10 O8 S1

RESIDUE   IDZ     28
CONECT      C1     3 C2   C17  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 C5   C7   NAI
CONECT      C7     3 C6   N8   NAL
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  NAL
CONECT      N16    3 C17  NAI  H16
CONECT      C17    3 C1   C5   N16
CONECT      NAL    2 C7   C14
CONECT      NAI    2 C6   N16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 N16
END   
HET    IDZ             28
HETNAM     IDZ 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE
FORMUL      IDZ    C14 H10 N4

RESIDUE   IEM     38
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O7   O6   H6
CONECT      O7     2 C6   C7
CONECT      C7     4 O7   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    3 C12  N5   O11
CONECT      C12    4 C11 H121 H122 H123
CONECT      N5     3 C5   C11  HN5
CONECT      O1A    2 C1   H1A
CONECT      O1B    1 C1
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O11    1 C11
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN5    1 N5
CONECT      H1A    1 O1A
CONECT      HO4    1 O4
END   
HET    IEM             38
HETSYN     IEM ISOBUTYL ETHER MIMETIC
HETNAM     IEM 5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN-
HETNAM   2 IEM 2-CARBOXYLIC ACID
FORMUL      IEM    C12 H19 N1 O6

RESIDUE   IET     35
CONECT      C1     3 C7   C2   C6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL6
CONECT      CL6    1 C6
CONECT      C8     3 C7   N1   N3
CONECT      N1     3 C8   C9   HN1
CONECT      C9     3 N1   N5   S2
CONECT      N5     3 C9   C11  HN5
CONECT      S2     1 C9
CONECT      N3     2 C8   HN3
CONECT      C11    3 N5   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    2 C14  N6
CONECT      N6     1 C17
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN5    1 N5
CONECT      HN3    1 N3
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    IET             35
HETNAM     IET 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-E
HETNAM   2 IET THYL]-THIOUREA
FORMUL      IET    C16 H12 Cl2 N4 S1

RESIDUE   IEY     41
CONECT      CA1    3 CB1  C1   HA1
CONECT      CB1    3 CA1  CG1  HB1
CONECT      CG1    3 CB1  CD3  N21
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     2 C2   H2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HO1
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CD3    3 CG1  NE1  HD3
CONECT      NE1    3 CD3  C22  HA
CONECT      N21    2 CG1  C22
CONECT      C22    3 NE1  N21  H22
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT      H2     1 O2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HO1    1 OH
CONECT      HD3    1 CD3
CONECT      HA     1 NE1
CONECT      H22    1 C22
CONECT      HXT    1 OXT
END   
HET    IEY             41
HETNAM     IEY 2-((1E)-2-(5-IMIDAZOLYL)ETHENYL)-4-(P-HYDROXYBENZYLIDEN
HETNAM   2 IEY E)-5-IMIDAZOLINONE
FORMUL      IEY    C17 H16 N4 O4

RESIDUE   IFG     30
CONECT      N1     3 C2   C9   HN1
CONECT      C2     4 N1   C3   N2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   C9   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT      C9     4 N1   C5  HC91 HC92
CONECT      N2     3 C2   C7   HN2
CONECT      O7     1 C7
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      HN1    1 N1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    IFG             30
HETNAM     IFG (2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL
HETNAM   2 IFG -PIPERIDINE
FORMUL      IFG    C8 H16 N2 O4

RESIDUE   IFL     22
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C3   C5   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     3 C3   N    O2
CONECT      N      3 C2   C7   H
CONECT      C7     4 N    C5  H7C1 H7C2
CONECT      C5     4 C4   C7   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O2     1 C2
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H      1 N
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
END   
HET    IFL             22
HETSYN     IFL ISOFAGOMINE LACTAM
HETNAM     IFL (3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-O
HETNAM   2 IFL NE
FORMUL      IFL    C6 H11 N1 O4

RESIDUE   IFM     23
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C3   C5   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   N   H2C1 H2C2
CONECT      N      3 C2   C1   H
CONECT      C1     4 N    C5  H1C1 H1C2
CONECT      C5     4 C4   C1   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H      1 N
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
END   
HET    IFM             23
HETSYN     IFM (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL
HETNAM     IFM 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE
FORMUL      IFM    C6 H13 N1 O3

RESIDUE   IFP     16
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  CM2  N3A
CONECT      CM2    4 C2A  F1   F2   F3
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    2 C4A  HN4
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A H6A1
CONECT      C7A    3 C5A H7A1 H7A2
CONECT      F1     1 CM2
CONECT      F2     1 CM2
CONECT      F3     1 CM2
CONECT      HN4    1 N4A
CONECT     H6A1    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
END   
HET    IFP             16
HETSYN     IFP 4-IMINO-5-METHIDYL-2-TRIFLUOROMETHYLPYRIMIDINE
HETNAM     IFP 2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMI
HETNAM   2 IFP NE
FORMUL      IFP    C6 H4 F3 N3

RESIDUE    IG     38
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2' HO2'
CONECT      N6     3 C6   H61  H62
CONECT      O2     1 C2
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C1'  C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 O2   N3   N1
CONECT      N1     3 C6   C2   H1
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HO2'    1 O2'
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H1     1 N1
END   
HET    IG              38
HETNAM     IG  ISOGUANOSINE-5'-MONOPHOSPHATE
FORMUL      IG     C10 H14 N5 O8 P1

RESIDUE   IGL     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CG2    4 CB   CD2 HG22 HG23
CONECT      CD1    3 CG1  CE1  CD2
CONECT      CE1    3 CD1  CH1  HE1
CONECT      CH1    3 CE1  CH2  HH1
CONECT      CH2    3 CH1  CE2  HH2
CONECT      CE2    3 CH2  CD2  HE2
CONECT      CD2    3 CG2  CD1  CE2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HE1    1 CE1
CONECT      HH1    1 CH1
CONECT      HH2    1 CH2
CONECT      HE2    1 CE2
END   
HET    IGL             27
HETNAM     IGL ALPHA-AMINO-2-INDANACETIC ACID
FORMUL      IGL    C11 H13 N1 O2

RESIDUE   IGN     69
CONECT      C1     3 O2   N3   C12
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   H31
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   H71
CONECT      C8     3 N7   N9   N10
CONECT      N9     2 C8   H91
CONECT      N10    3 C8  H101 H102
CONECT      N11    3 C12  C16  C32
CONECT      C12    4 C1   N11  C13 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N11  C15 H161 H162
CONECT      O31    1 C32
CONECT      C32    3 N11  O31  C33
CONECT      C33    4 C32  C34  N21 H331
CONECT      C34    4 C33  C52 H341 H342
CONECT      C51    4 C52  C56 H511 H512
CONECT      C52    4 C34  C51  C53 H521
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C54  C56 H551 H552
CONECT      C56    4 C51  C55 H561 H562
CONECT      N21    3 C33  C22 H211
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    3 C22  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23 H251
CONECT      H31    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 N7
CONECT      H91    1 N9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H211    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
xxCONECT     H251    1 O25
END   
HET    IGN             69
HETSYN     IGN INOGATRAN (ASTRA-ZENECA)
HETNAM     IGN {[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL
HETNAM   2 IGN )AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXO
HETNAM   3 IGN ETHYL]AMINO}ACETIC ACID
FORMUL      IGN    C21 H38 N6 O4

RESIDUE   IGP     33
CONECT      C1     4 OP4  C2   H11  H12
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      OP4    2 C1   P
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   CG   H3
CONECT      O3     2 C3   HO3
CONECT      CG     3 C3   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HN1
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HE3    1 CE3
CONECT      HD1    1 CD1
CONECT      HN1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
END   
HET    IGP             33
HETNAM     IGP INDOLE-3-GLYCEROL PHOSPHATE
FORMUL      IGP    C11 H14 N1 O6 P1

RESIDUE   IGU     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 N7   C6   C4
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN3    1 N3
END   
HET    IGU             37
HETNAM     IGU 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE
FORMUL      IGU    C10 H14 N5 O7 P1

RESIDUE   IH1     65
CONECT      C27    3 C28  C26  BR
CONECT      C28    3 C27  C29 HC28
CONECT      C29    3 C28  C24 HC29
CONECT      C24    3 C29  C25  S
CONECT      C25    3 C24  C26 HC25
CONECT      C26    3 C27  C25 HC26
CONECT      BR     1 C27
CONECT      S      4 C24  O1   O2   C23
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C23    4 S    C22 H231 H232
CONECT      C22    4 C23  N20 H221 H222
CONECT      C13    4 C14  N18  C12 HC13
CONECT      C14    3 C13  C15 HC14
CONECT      C15    3 C14  C16 HC15
CONECT      C16    4 C15  N17 H161 H162
CONECT      C19    3 N17  O19  N20
CONECT      C21    3 N18  O21  N20
CONECT      N17    3 C16  C19  N18
CONECT      N18    3 C13  C21  N17
CONECT      O21    1 C21
CONECT      O19    1 C19
CONECT      N20    3 C22  C19  C21
CONECT      C12    3 C13  O12  N9
CONECT      O12    1 C12
CONECT      C1     4 C2   N9  HC11 HC12
CONECT      C2     4 C1   C3   C7   HC2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   C8   HC5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      N9     3 C12  C1   HN9
CONECT      C7     4 C2   C6  HC71 HC72
CONECT      C8     3 C5   N11  N10
CONECT      N11    3 C8  H111 H112
CONECT      N10    2 C8  HN10
CONECT     HC28    1 C28
CONECT     HC29    1 C29
CONECT     HC25    1 C25
CONECT     HC26    1 C26
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HC13    1 C13
CONECT     HC14    1 C14
CONECT     HC15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HN9    1 N9
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     HN10    1 N10
END   
HET    IH1             65
HETNAM     IH1 2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8
HETNAM   2 IH1 -TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBO
HETNAM   3 IH1 XYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE
FORMUL      IH1    C23 H29 Br1 N6 O5 S1

RESIDUE   IH2     75
CONECT      N9     3 C1   C12  HN9
CONECT      C1     4 N9   C2   H11  H12
CONECT      N10    3 C8  H101 H102
CONECT      N11    2 C8  HN11
CONECT      C8     3 N10  N11  C5
CONECT      C2     4 C1   C7   C3   H2
CONECT      C7     4 C2   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C8   C6   C4   H5
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C17    4 N18  C15 H171 H172
CONECT      N18    3 C17  C20  N19
CONECT      C20    3 N18  O20  N21
CONECT      O20    1 C20
CONECT      N21    3 C20  C22  C23
CONECT      C22    3 N21  O22  N19
CONECT      O22    1 C22
CONECT      N19    3 N18  C22  C13
CONECT      C13    4 N19  C14  C12  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C17  C14  C16
CONECT      C12    3 N9   C13  O12
CONECT      C16    4 C15 H161 H162 H163
CONECT      O12    1 C12
CONECT      C23    4 N21  C24 H231 H232
CONECT      C24    4 C23  C25  C31  H24
CONECT      C28    3 C29  C27  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C25  H30
CONECT      C25    3 C24  C30  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C28  C26  H27
CONECT      C34    3 C35  C33  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C31  H36
CONECT      C31    3 C24  C36  C32
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C34  C32  H33
CONECT      HN9    1 N9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     HN11    1 N11
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    IH2             75
HETNAM     IH2 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRA
HETNAM   2 IH2 HYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC
HETNAM   3 IH2  ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE
FORMUL      IH2    C30 H36 N6 O3

RESIDUE   IH3     76
CONECT      C1     3 NC   C2   C5
CONECT      NC     3 C1   C3   HNC
CONECT      C3     3 NC   NA   NB
CONECT      NA     2 C3   C2
CONECT      C2     3 C1   NA   HC2
CONECT      NB     3 C3  HNB1 HNB2
CONECT      N10    3 C8   C11 HN10
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C8     4 N10  C7   C9   HC8
CONECT      C9     4 C8   C4  HC91 HC92
CONECT      C4     4 C9   C5  HC41 HC42
CONECT      C5     4 C1   C4   C6   HC5
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      N20    3 C19  C21  C22
CONECT      C19    3 N20  O19  N17
CONECT      O19    1 C19
CONECT      N17    3 C19  N18  C16
CONECT      N18    3 N17  C21  C12
CONECT      C21    3 N20  N18  O21
CONECT      O21    1 C21
CONECT      C16    4 N17  C14 H161 H162
CONECT      C14    3 C16  C13  C15
CONECT      C13    3 C14  C12 HC13
CONECT      C12    4 N18  C13  C11 HC12
CONECT      C15    4 C14 H151 H152 H153
CONECT      C11    3 N10  C12  O11
CONECT      O11    1 C11
CONECT      C23    4 C22  C24  C30 HC23
CONECT      C22    4 N20  C23 H221 H222
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26 HC25
CONECT      C26    3 C25  C27 HC26
CONECT      C27    3 C26  C28 HC27
CONECT      C28    3 C27  C29 HC28
CONECT      C29    3 C24  C28 HC29
CONECT      C30    3 C23  C31  C35
CONECT      C31    3 C30  C32 HC31
CONECT      C32    3 C31  C33 HC32
CONECT      C33    3 C32  C34 HC33
CONECT      C34    3 C33  C35 HC34
CONECT      C35    3 C30  C34 HC35
CONECT      HNC    1 NC
CONECT      HC2    1 C2
CONECT     HNB1    1 NB
CONECT     HNB2    1 NB
CONECT     HN10    1 N10
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HC13    1 C13
CONECT     HC12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HC23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HC25    1 C25
CONECT     HC26    1 C26
CONECT     HC27    1 C27
CONECT     HC28    1 C28
CONECT     HC29    1 C29
CONECT     HC31    1 C31
CONECT     HC32    1 C32
CONECT     HC33    1 C33
CONECT     HC34    1 C34
CONECT     HC35    1 C35
END   
HET    IH3             76
HETNAM     IH3 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRA
HETNAM   2 IH3 HYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC
HETNAM   3 IH3  ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE
FORMUL      IH3    C31 H35 N7 O3

RESIDUE   IH4     88
CONECT      O27    1 C26
CONECT      C26    3 O27  O28  C25
CONECT      O28    2 C26  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    3 C25  C30  C23
CONECT      C30    3 C24  C31  H30
CONECT      C31    3 C30  C21  H31
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C31  C22  C20
CONECT      C20    3 C21  C32  C19
CONECT      C32    3 C20  C33  H32
CONECT      C33    3 C32  C17  H33
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C33  C18  C16
CONECT      C16    4 C17  N3  H161 H162
CONECT      N3     3 C16  C2   C4
CONECT      C2     3 N3   C34  O1
CONECT      C34    3 C2   C35  C44
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C43  C38
CONECT      C43    3 C37  C44  H43
CONECT      C44    3 C34  C43  H44
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41 H421 H422 H423
CONECT      O1     1 C2
CONECT      C4     4 N3   C5   C15  H4
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   N7  H6C1 H6C2
CONECT      N7     3 C6   C14  C8
CONECT      C14    4 N7   C15 H141 H142
CONECT      C15    4 C4   C14 H151 H152
CONECT      C8     4 N7   C9  H8C1 H8C2
CONECT      C9     3 C8   N10  N13
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    2 C9   C12
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    IH4             88
HETNAM     IH4 N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)
FORMUL      IH4    C37 H44 N4 O3

RESIDUE   IH5     45
CONECT      O3     2 C15  HO3
CONECT      C15    3 O3   O4   C13
CONECT      O4     1 C15
CONECT      C13    4 C15  C01 H131 H132
CONECT      C01    3 C13  C11  C03
CONECT      C11    3 C01  C09  H11
CONECT      C09    3 C11  C07  CL6
CONECT      C07    3 C09  O2   C05
CONECT      O2     2 C07  C2
CONECT      C2     3 O2   C12  C4
CONECT      C12    3 C2   C10  H12
CONECT      C10    3 C12  C8   H10
CONECT      C8     3 C10  O1   C6
CONECT      O1     2 C8   HO1
CONECT      C6     3 C8   C4   C14
CONECT      C4     3 C2   C6   H4
CONECT      C14    4 C6   C16  C18  H14
CONECT      C16    4 C14 H161 H162 H163
CONECT      C18    4 C14 H181 H182 H183
CONECT      C05    3 C07  C03  CL5
CONECT      C03    3 C01  C05  H03
CONECT      CL5    4 C05 HL51 HL52 HL53
CONECT      CL6    4 C09 HL61 HL62 HL63
CONECT      HO3    1 O3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H03    1 C03
CONECT     HL51    1 CL5
CONECT     HL52    1 CL5
CONECT     HL53    1 CL5
CONECT     HL61    1 CL6
CONECT     HL62    1 CL6
CONECT     HL63    1 CL6
END   
HET    IH5             45
HETSYN     IH5 3,5-DICHLORO-4-[(4-HYDROXY-3-ISOPROPYLPHENOXY)PHENYLACE
HETSYN   2 IH5 TIC ACID
HETNAM     IH5 [4-(4-HYDROXY-3-ISOPROPYLPHENOXY)-3,5-DIMETHYLPHENYL]AC
HETNAM   2 IH5 ETIC ACID
FORMUL      IH5    C19 H22 O4

RESIDUE   IH6     48
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     2 C1   C3
CONECT      C3     2 C2   C4
CONECT      C4     4 C3   O1   H41  H42
CONECT      O1     2 C4   C5
CONECT      C5     3 O1   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   S1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      S1     4 C8   O2   O3   N1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 S1   C11  C14
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  S2  H121 H122
CONECT      S2     2 C12  C13
CONECT      C13    4 S2   C14  C16  C17
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    3 C14  O4   N2
CONECT      O4     1 C15
CONECT      N2     3 C15  O5   HN2
CONECT      O5     2 N2   HO5
CONECT      C16    4 C13 H161 H162 H163
CONECT      C17    4 C13 H171 H172 H173
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      HN2    1 N2
CONECT      HO5    1 O5
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    IH6             48
HETNAM     IH6 (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,
HETNAM   2 IH6 2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
FORMUL      IH6    C17 H22 N2 O5 S2

RESIDUE   IHB     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   I3   C4
CONECT      I3     1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    IHB             16
HETNAM     IHB 3-IODO-4-HYDROXYBENZOIC ACID
FORMUL      IHB    C7 H5 I1 O3

RESIDUE   IHD     50
CONECT      C17    4 C16 H171 H172 H173
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   I1   H21  H22
CONECT      I1     1 C2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    IHD             50
HETNAM     IHD 1-IODOHEXADECANE
FORMUL      IHD    C16 H33 I1

RESIDUE   IHE     55
CONECT      C01    4 C04  N06 H011 H012
CONECT      C02    4 N03  C05 H021 H022
CONECT      N03    3 C02  C04  C15
CONECT      C04    4 C01  N03 H041 H042
CONECT      C05    4 C02  N06 H051 H052
CONECT      N06    3 C01  C05  C16
CONECT      C15    4 N03 H151 H152 H153
CONECT      C16    4 N06  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C19  C21
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C19  C26
CONECT      C21    3 N18  N22  C26
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  N24  C27
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  N28
CONECT      C26    3 N20  C21  C25
CONECT      N28    3 C25  C29  H28
CONECT      C29    4 N28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      N35    1 C27
CONECT      C27    2 C23  N35
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    IHE             55
HETSYN     IHE NVP-ABE854
HETNAM     IHE 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL
HETNAM   2 IHE ]-9H-PURINE-2-CARBONITRILE
FORMUL      IHE    C19 H28 N8

RESIDUE   IHG     19
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   NE   H21
CONECT      C3     4 C2   H31  H32  H33
CONECT      NE     3 C2   CZ   HE1
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   OH  HH11
CONECT      NH2    2 CZ  HH21
CONECT      OH     2 NH1  HH1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HE1    1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT      HH1    1 OH
END   
HET    IHG             19
HETNAM     IHG N-ISOPROPYL-N'-HYDROXYGUANIDINE
FORMUL      IHG    C4 H11 N3 O1

RESIDUE   IHI     56
CONECT      C01    3 N02  N05  H01
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  C04  C07
CONECT      C04    3 C03  N05  N08
CONECT      N05    3 C01  C04  C12
CONECT      C07    3 C03  N09  N11
CONECT      N08    2 C04  C10
CONECT      N09    2 C07  C10
CONECT      C10    3 N08  N09  C26
CONECT      N11    3 C07  C32  H11
CONECT      C12    4 N05  C13  C16  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C12  C15 H161 H162
CONECT      N27    1 C26
CONECT      C32    3 N11  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  O38
CONECT      O38    2 C37  C39
CONECT      C39    4 O38  C40 H391 H392
CONECT      C26    2 C10  N27
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  N51 H411 H412
CONECT      N51    3 C41  C52  C55
CONECT      C52    3 N51  N53  H52
CONECT      N53    2 C52  C54
CONECT      C54    3 N53  C55  H54
CONECT      C55    3 N51  C54  H55
CONECT      H01    1 C01
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H52    1 C52
CONECT      H54    1 C54
CONECT      H55    1 C55
END   
HET    IHI             56
HETSYN     IHI NVP-ABI491
HETNAM     IHI 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMIN
HETNAM   2 IHI O]-9H-PURINE-2-CARBONITRILE
FORMUL      IHI    C23 H24 N8 O1

RESIDUE   IHJ     66
CONECT      N01    3 C02  C07  C16
CONECT      C02    3 N01  N03  H02
CONECT      N03    2 C02  C08
CONECT      C05    3 N06  N10  C12
CONECT      N06    2 C05  C07
CONECT      C07    3 N01  N06  C08
CONECT      C08    3 N03  C07  C09
CONECT      C09    3 C08  N10  N11
CONECT      N10    2 C05  C09
CONECT      N11    3 C09  C30  H11
CONECT      N13    1 C12
CONECT      C16    4 N01  C17  C20  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C16  C19 H201 H202
CONECT      C30    3 N11  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  O40
CONECT      O40    2 C35  C41
CONECT      C41    4 O40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  N51 H431 H432
CONECT      N51    3 C43  C52  C56
CONECT      C52    4 N51  C53 H521 H522
CONECT      C53    4 C52  N54 H531 H532
CONECT      N54    3 C53  C55  C61
CONECT      C55    4 N54  C56 H551 H552
CONECT      C56    4 N51  C55 H561 H562
CONECT      C61    4 N54 H611 H612 H613
CONECT      C12    2 C05  N13
CONECT      H02    1 C02
CONECT      H11    1 N11
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
END   
HET    IHJ             66
HETSYN     IHJ NVP-ABJ688
HETNAM     IHJ 9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY
HETNAM   2 IHJ ]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE
FORMUL      IHJ    C25 H32 N8 O1

RESIDUE   IHN    111
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N5   C25  H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   O6   C7
CONECT      O6     1 C6
CONECT      C7     4 C6   N8   C29  H7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O9   C10
CONECT      O9     1 C9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  HO1
CONECT      C12    4 C11  C13  N14  H12
CONECT      C13    4 C12  C30 H131 H132
CONECT      N14    3 C12  C15  HN4
CONECT      C15    3 N14  O15  C16
CONECT      O15    1 C15
CONECT      C16    4 C15  N17  C33  H16
CONECT      N17    3 C16  C18  HN7
CONECT      C18    3 N17  O18  C19
CONECT      O18    1 C18
CONECT      C19    4 C18  N20  C36  H19
CONECT      N20    3 C19  C21  HN2
CONECT      C21    3 N20  O21  C22
CONECT      O21    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C39  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C4   C26 H251 H252
CONECT      C26    4 C25  C27  C28  H26
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    4 C26 H281 H282 H283
CONECT      C29    4 C7  H291 H292 H293
CONECT      C30    4 C13  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30 H321 H322 H323
CONECT      C33    4 C16  C34  C35  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33 H351 H352 H353
CONECT      C36    4 C19  C37  C38  H36
CONECT      C37    4 C36 H371 H372 H373
CONECT      C38    4 C36 H381 H382 H383
CONECT      C39    4 C23 H391 H392 H393
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO1    1 O11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN4    1 N14
CONECT      H16    1 C16
CONECT      HN7    1 N17
CONECT      H19    1 C19
CONECT      HN2    1 N20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    IHN            111
HETSYN     IHN PEPSTATIN ; PEPSTATIN A
HETNAM     IHN 3-HYDROXY-4-ISOBUTYL-4-[AMINOCARBONYLETHYL(AMINO CARBON
HETNAM   2 IHN YL-2-HYDROXY-5-METHYLHEXYL)TRI(AMINOCARBONYL ISOBUTYL)]
HETNAM   3 IHN BUTANOIC ACID
FORMUL      IHN    C34 H63 N5 O9

RESIDUE   IHP     54
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   O12  H2
CONECT      C3     4 C2   C4   O13  H3
CONECT      C4     4 C3   C5   O14  H4
CONECT      C5     4 C4   C6   O15  H5
CONECT      C6     4 C1   C5   O16  H6
CONECT      O11    2 C1   P1
CONECT      P1     4 O11  O21  O31  O41
CONECT      O21    1 P1
CONECT      O31    2 P1   H31
CONECT      O41    2 P1   H41
CONECT      O12    2 C2   P2
CONECT      P2     4 O12  O22  O32  O42
CONECT      O22    1 P2
CONECT      O32    2 P2   H32
CONECT      O42    2 P2   H42
CONECT      O13    2 C3   P3
CONECT      P3     4 O13  O23  O33  O43
CONECT      O23    1 P3
CONECT      O33    2 P3   H33
CONECT      O43    2 P3   H43
CONECT      O14    2 C4   P4
CONECT      P4     4 O14  O24  O34  O44
CONECT      O24    1 P4
CONECT      O34    2 P4   H34
CONECT      O44    2 P4   H44
CONECT      O15    2 C5   P5
CONECT      P5     4 O15  O25  O35  O45
CONECT      O25    1 P5
CONECT      O35    2 P5   H35
CONECT      O45    2 P5   H45
CONECT      O16    2 C6   P6
CONECT      P6     4 O16  O26  O36  O46
CONECT      O26    1 P6
CONECT      O36    2 P6   H36
CONECT      O46    2 P6   H46
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      H31    1 O31
xxCONECT      H41    1 O41
xxCONECT      H32    1 O32
xxCONECT      H42    1 O42
xxCONECT      H33    1 O33
xxCONECT      H43    1 O43
xxCONECT      H34    1 O34
xxCONECT      H44    1 O44
xxCONECT      H35    1 O35
xxCONECT      H45    1 O45
xxCONECT      H36    1 O36
xxCONECT      H46    1 O46
END   
HET    IHP             54
HETSYN     IHP MYO-INOSITOL HEXAKISPHOSPHATE
HETNAM     IHP INOSITOL HEXAKISPHOSPHATE
FORMUL      IHP    C6 H18 O24 P6

RESIDUE   IHS     48
CONECT      C1     4 O1   C2   C6   HC1
CONECT      O1     2 C1   S1
CONECT      S1     4 O1   O4   O3   O2
CONECT      O4     2 S1   HO4
CONECT      O3     1 S1
CONECT      O2     1 S1
CONECT      C2     4 C1   O12  C3   HC2
CONECT      O12    2 C2   S2
CONECT      S2     4 O12  O32  O22  O42
CONECT      O32    1 S2
CONECT      O22    1 S2
CONECT      O42    2 S2  HO42
CONECT      C3     4 C2   O13  C4   HC3
CONECT      O13    2 C3   S3
CONECT      S3     4 O13  O33  O23  O43
CONECT      O33    1 S3
CONECT      O23    1 S3
CONECT      O43    2 S3  HO43
CONECT      C4     4 C3   O14  C5   HC4
CONECT      O14    2 C4   S4
CONECT      S4     4 O14  O34  O24  O44
CONECT      O34    1 S4
CONECT      O24    1 S4
CONECT      O44    2 S4  HO44
CONECT      C5     4 C4   O15  C6   HC5
CONECT      O15    2 C5   S5
CONECT      S5     4 O15  O35  O25  O45
CONECT      O35    1 S5
CONECT      O25    1 S5
CONECT      O45    2 S5  HO45
CONECT      C6     4 C1   C5   O16  HC6
CONECT      O16    2 C6   S6
CONECT      S6     4 O16  O36  O26  O46
CONECT      O36    1 S6
CONECT      O26    1 S6
CONECT      O46    2 S6  HO46
CONECT      HC1    1 C1
CONECT      HO4    1 O4
CONECT      HC2    1 C2
CONECT     HO42    1 O42
CONECT      HC3    1 C3
CONECT     HO43    1 O43
CONECT      HC4    1 C4
CONECT     HO44    1 O44
CONECT      HC5    1 C5
CONECT     HO45    1 O45
CONECT      HC6    1 C6
CONECT     HO46    1 O46
END   
HET    IHS             48
HETNAM     IHS D-MYO-INOSITOL-HEXASULPHATE
FORMUL      IHS    C6 H12 O24 S6

RESIDUE   IHU     35
CONECT      C51    4 O54 H511 H512 H513
CONECT      O54    2 C51  C19
CONECT      C19    3 O54  C20  C18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  O55  C23
CONECT      O55    2 C22  H55
CONECT      C23    3 C22  C18  H23
CONECT      C18    3 C19  C23  N17
CONECT      N17    3 C18  C15  H17
CONECT      C15    3 N17  O16  N14
CONECT      O16    1 C15
CONECT      N14    3 C15  C12  H14
CONECT      C12    3 N14  O13  C3
CONECT      O13    1 C12
CONECT      C3     3 C12  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   F10  C1
CONECT      F10    1 C6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1  CL11
CONECT     CL11    1 C2
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H55    1 O55
CONECT      H23    1 C23
CONECT      H17    1 N17
CONECT      H14    1 N14
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
END   
HET    IHU             35
HETSYN     IHU 1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-PH
HETSYN   2 IHU ENYL)-UREA
HETNAM     IHU N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHE
HETNAM   2 IHU NYL)UREA
FORMUL      IHU    C15 H12 Cl1 F1 N2 O4

RESIDUE   IIA     60
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   C37
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C8   N11  O56
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  C27
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C12  C16 H171 H172
CONECT      C27    4 N15  C28  C32  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C32    4 C27 H321 H322 H323
CONECT      C37    4 N7   C38 H371 H372
CONECT      C38    3 C37  N41  C44
CONECT      N41    2 C38  O42
CONECT      O42    2 N41  C43
CONECT      C43    3 O42  C44  C45
CONECT      C44    3 C38  C43  H44
CONECT      C45    3 C43  S46  C49
CONECT      S46    2 C45  C47
CONECT      C47    3 S46  C48 CL50
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C45  C48  H49
CONECT     CL50    1 C47
CONECT      O56    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H44    1 C44
CONECT      H48    1 C48
CONECT      H49    1 C49
END   
HET    IIA             60
HETNAM     IIA 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-IS
HETNAM   2 IIA OPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
FORMUL      IIA    C25 H27 Cl1 N4 O2 S1

RESIDUE   IIB     64
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   C37
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C4   C8   C7
CONECT      C10    3 C8   N11  O56
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  C27
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C12  C16 H171 H172
CONECT      C27    4 N15  C28  C32  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C32    4 C27 H321 H322 H323
CONECT      C37    4 N7   C38 H371 H372
CONECT      C38    3 C37  N41  C44
CONECT      N41    2 C38  O42
CONECT      O42    2 N41  C43
CONECT      C43    3 O42  C44  C45
CONECT      C44    3 C38  C43  H44
CONECT      C45    3 C43  S46  C49
CONECT      S46    2 C45  C47
CONECT      C47    3 S46  C48 CL50
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C45  C48  H49
CONECT     CL50    1 C47
CONECT      O56    1 C10
CONECT      C7     2 C9   N1
CONECT      N1     1 C7
CONECT      C11    4 C2  H111 H112 H113
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H44    1 C44
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    IIB             64
HETSYN     IIB 1-[5-(5-CHLORO-THIOPHEN-2-YL)-ISOXAZOL-3-YLMETHYL]-3-CY
HETSYN   2 IIB ANO-7-METHYL-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-P
HETSYN   3 IIB IPERIDIN-4-YL)-AMIDE
HETNAM     IIB 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-CYANO
HETNAM   2 IIB -N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE-2-CAR
HETNAM   3 IIB BOXAMIDE
FORMUL      IIB    C27 H28 Cl1 N5 O2 S1

RESIDUE   IIC     36
CONECT      C1     4 N2   N3   CA1  H1
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CA1  OG1 HB11 HB12
CONECT      OG1    2 CB1  HOG
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     4 CA3  O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  ND1  CD2
CONECT      ND1    3 CG2  CE1  HND
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CE1  CD2
CONECT      CD2    3 CG2  NE2  HD2
CONECT      H1     1 C1
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HOG    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HND    1 ND1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
END   
HET    IIC             36
HETNAM     IIC 4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE
FORMUL      IIC    C11 H17 N5 O3

RESIDUE   IID     61
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   C17
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C4   C8   H9
CONECT      C11    3 C8   N12  O45
CONECT      N12    3 C11  C13  H12
CONECT      C13    4 N12  C14  C10  H13
CONECT      C14    4 C13  C26 H141 H142
CONECT      C17    4 N7   C18 H171 H172
CONECT      C18    3 C17  C21  C25
CONECT      C21    3 C18  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  O1
CONECT      C25    3 C18  C24  H25
CONECT      C26    4 C14  N1  H261 H262
CONECT      O1     2 C24  C7
CONECT      O45    1 C11
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT      C10    4 C13  C12 H101 H102
CONECT      C12    4 C10  N1  H121 H122
CONECT      N1     3 C26  C12  C16
CONECT      C16    4 N1   C19  C20  H16
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C16 H201 H202 H203
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    IID             61
HETSYN     IID 1-(3-METHOXY-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID (1-ISO
HETSYN   2 IID PROPYL-PIPERIDIN- 4-YL)-AMIDE
HETNAM     IID N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-IN
HETNAM   2 IID DOLE-2-CARBOXAMIDE
FORMUL      IID    C25 H31 N3 O2

RESIDUE   IIE     61
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   C37
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C8   N11  O56
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  C27
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C12  C16 H171 H172
CONECT      C27    4 N15  C28  C32  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C32    4 C27 H321 H322 H323
CONECT      C37    4 N7   C38 H371 H372
CONECT      C38    3 C37  N12  O14
CONECT      C43    3 C40  C45  H43
CONECT      C40    3 C43  C47  H40
CONECT      C45    3 C43  C49  N12
CONECT      C47    3 C40  C48 CL50
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C45  C48  H49
CONECT      N12    3 C38  C45  HA
CONECT      O14    1 C38
CONECT     CL50    1 C47
CONECT      O56    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H43    1 C43
CONECT      H40    1 C40
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      HA     1 N12
END   
HET    IIE             61
HETNAM     IIE 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYL
HETNAM   2 IIE PIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
FORMUL      IIE    C25 H29 Cl1 N4 O2

RESIDUE   IIL     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    IIL             22
HETSYN     IIL ALLO-ISOLEUCINE
HETNAM     IIL ISO-ISOLEUCINE
FORMUL      IIL    C6 H13 N1 O2

RESIDUE   IIN     32
CONECT      C1     3 O1   N2   C7A
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   CM2
CONECT      C3     4 N2   C3A  N3   C1'
CONECT      C3A    3 C3   C4   C7A
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 C1   C3A  C7
CONECT      CM2    4 N2  HM21 HM22 HM23
CONECT      N3     3 C3  HN31 HN32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    IIN             32
HETNAM     IIN 2-METHYL-3-AMINO-3-PHENYLISOINDOL-1-ONE
FORMUL      IIN    C15 H14 N2 O1

RESIDUE   IIP     88
CONECT      C      3 C2   N2   N8
CONECT      C1     3 C6   C10  H1
CONECT      C2     3 C    N    H2
CONECT      C3     4 N    H31  H32  H33
CONECT      C4     3 C5   N    N2
CONECT      C5     3 C4   O1   N1
CONECT      C6     3 C1   C8   N1
CONECT      C8     3 C6   N3   H8
CONECT      C9     4 N3   H91  H92  H93
CONECT      C10    3 C1   C11  N3
CONECT      C11    3 C10  O2   N4
CONECT      C12    3 C13  C14  N4
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C12  N5   H14
CONECT      C15    4 N5  H151 H152 H153
CONECT      C16    3 C13  C23  N5
CONECT      C18    4 C19  N6  H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N7  H201 H202
CONECT      C21    4 N7  H211 H212 H213
CONECT      C22    4 N7  H221 H222 H223
CONECT      C23    3 C16  O3   N11
CONECT      C24    3 C25  O4   N8
CONECT      C25    3 C24  N9   N10
CONECT      C26    3 C27  N10  H26
CONECT      C27    3 C26  N9   H27
CONECT      C28    4 N9  H281 H282 H283
CONECT      C29    4 C30  N11 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O5   N6
CONECT      O1     1 C5
CONECT      O2     1 C11
CONECT      O3     1 C23
CONECT      O4     1 C24
CONECT      O5     1 C31
CONECT      N      3 C2   C3   C4
CONECT      N1     3 C5   C6   HN1
CONECT      N2     2 C    C4
CONECT      N3     3 C8   C9   C10
CONECT      N4     3 C11  C12  HN4
CONECT      N5     3 C14  C15  C16
CONECT      N6     3 C18  C31  HN6
CONECT      N7     4 C20  C21  C22  HN7
CONECT      N8     3 C    C24  HN8
CONECT      N9     3 C25  C27  C28
CONECT      N10    2 C25  C26
CONECT      N11    3 C23  C29  H11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      HN8    1 N8
CONECT      H11    1 N11
END   
HET    IIP             88
HETNAM     IIP IMIDAZOLE-PYRROLE POLYAMIDE
FORMUL      IIP    C30 H41 N12 O5 1+

RESIDUE   IK2     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      N4A    3 C4A  OX   HNA
CONECT      OX     2 N4A  C1'
CONECT      C1'    4 OX   C2' H1'1 H1'2
CONECT      C2'    3 C1'  O1'  O2'
CONECT      O1'    1 C2'
CONECT      O2'    2 C2'  HO2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HNA    1 N4A
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
xxCONECT      HO2    1 O2'
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    IK2             36
HETNAM     IK2 4'-DEOXY-4'-ACETYLYAMINO-PYRIDOXAL-5'-PHOSPHATE
FORMUL      IK2    C10 H15 N2 O8 P1

RESIDUE   IK8     58
CONECT      F      1 C10
CONECT      F1     1 C10
CONECT      F2     1 C10
CONECT      OT1    2 N    C
CONECT      O1     1 C13
CONECT      N      2 OT1  C2
CONECT      N1     3 C2  HN11 HN12
CONECT      N2     3 N3   C5   C9
CONECT      N3     2 N2   C7
CONECT      N4     3 C13  C14  HN4
CONECT      C      3 OT1  C1   C3
CONECT      C1     3 C    C2   C6
CONECT      C2     3 N    N1   C1
CONECT      C3     3 C    C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N2   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N3   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   C8   C13
CONECT      C10    4 F    F1   F2   C7
CONECT      C13    3 O1   N4   C9
CONECT      C14    3 N4   C15  C19
CONECT      C15    3 C14  C16  F3
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N5
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N5     3 C17  C21  C25
CONECT      C21    3 N5   C22  H21
CONECT      C22    3 C21  N6   H22
CONECT      N6     2 C22  C25
CONECT      C25    3 N5   N6   C11
CONECT      F3     1 C15
CONECT      C11    4 C25  N7  H111 H112
CONECT      N7     3 C11  C20  C23
CONECT      C20    4 N7  H201 H202 H203
CONECT      C23    4 N7  H231 H232 H233
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN4    1 N4
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    IK8             58
HETSYN     IK8 1-(3'-AMINOBENZISOXAZOL-5'-YL)-3-TRIFLUOROMETHYL-N-[2-F
HETSYN   2 IK8 LUORO-4- [(2'-DIMETHYLAMINOMETHYL)IMIDAZOL-1-YL]PHENYL]
HETSYN   3 IK8 -1H-PYRAZOLE-5-CARBOXYAMIDE
HETNAM     IK8 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-N-(4-{2-[(DIMETHYLAMI
HETNAM   2 IK8 NO)METHYL]-1H-IMIDAZOL-1-YL}-2-FLUOROPHENYL)-3-(TRIFLUO
HETNAM   3 IK8 ROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE
FORMUL      IK8    C24 H20 F4 N8 O2

RESIDUE   IKT     37
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C1'  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O3   O4
CONECT      O3     1 C9
CONECT      O4     2 C9   HO4
CONECT      C1'    4 C3   C2'  N1'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      N1'    3 C1' HN11 HN12
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO4    1 O4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     HN11    1 N1'
CONECT     HN12    1 N1'
END   
HET    IKT             37
HETNAM     IKT 3-(1-AMINOETHYL)NONANEDIOIC ACID
FORMUL      IKT    C11 H21 N1 O4

RESIDUE   ILA     57
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB   CD  HG11 HG12
CONECT      CD     4 CG1  HD1  HD2  HD3
CONECT      C      3 CA   O    N3A
CONECT      O      1 C
CONECT      SA     4 O1A  O2A  N3A  N5'
CONECT      O1A    1 SA
CONECT      O2A    1 SA
CONECT      N3A    3 C    SA   HNA
CONECT      N5'    3 SA   C5'  HN5
CONECT      C5'    4 N5'  C4'  H51  H52
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C4'  C2'  O3'  H3
CONECT      O3'    2 C3'  HO3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HNA    1 N3A
CONECT      HN5    1 N5'
CONECT      H51    1 C5'
CONECT      H52    1 C5'
CONECT      H4     1 C4'
CONECT      H1     1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3     1 C3'
CONECT      HO3    1 O3'
END   
HET    ILA             57
HETNAM     ILA N-[ISOLEUCINYL]-N'-[ADENOSYL]-DIAMINOSUFONE
FORMUL      ILA    C16 H26 N8 O6 S1

RESIDUE   ILB     44
CONECT      C1     3 C2   C7   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O26
CONECT      C7     3 C1   C5   H7
CONECT      C8     3 C9   C6   H8
CONECT      C9     3 C8   C11  F10
CONECT      C11    3 C9   C13  N12
CONECT      C13    3 C11  C15  F14
CONECT      C15    3 C13  C6   H15
CONECT      C16    3 N12  C17  O18
CONECT      C19    3 C20  C17  C23
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C17 H221 H222
CONECT      C27    4 O26  F28  F29  F30
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C8   C15  C5
CONECT      F10    1 C9
CONECT      N12    3 C11  C16 HN12
CONECT      F14    1 C13
CONECT      C17    3 C16  C19  C22
CONECT      O18    1 C16
CONECT      C23    3 C19  O24  O25
CONECT      O24    2 C23 HO24
CONECT      O25    1 C23
CONECT      O26    2 C3   C27
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H4     1 C4
CONECT     HN12    1 N12
xxCONECT     HO24    1 O24
END   
HET    ILB             44
HETNAM     ILB 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AM
HETNAM   2 ILB INO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID
FORMUL      ILB    C20 H14 F5 N1 O4

RESIDUE   ILC     40
CONECT      C1     3 C2   C12  H1
CONECT      C2     3 C1   C8   O3
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C13  C20
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C1   C11  H12
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C16  H14
CONECT      C16    3 C14  N17  C18
CONECT      C20    3 C10  C18  H20
CONECT      C21    3 C22  N17  O23
CONECT      C22    3 C21  C24  C27
CONECT      C24    3 C22  C25  H24
CONECT      C27    3 C22  S26  C28
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   H41  H42  H43
CONECT      N17    3 C16  C21 HN17
CONECT      C18    3 C16  C20  F19
CONECT      F19    1 C18
CONECT      O23    1 C21
CONECT      C25    3 C24  S26  H25
CONECT      S26    2 C27  C25
CONECT      C28    3 C27  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28 HO30
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT     HN17    1 N17
CONECT      H25    1 C25
xxCONECT     HO30    1 O30
END   
HET    ILC             40
HETNAM     ILC 3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}TH
HETNAM   2 ILC IOPHENE-2-CARBOXYLIC ACID
FORMUL      ILC    C19 H14 F1 N1 O4 S1

RESIDUE   ILE     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    ILE             22
HETNAM     ILE ISOLEUCINE
FORMUL      ILE    C6 H13 N1 O2

RESIDUE   ILF     40
CONECT      C1     3 C2   C12  H1
CONECT      C2     3 C1   C8   O3
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C13  C20
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C1   C11  H12
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C16  F15
CONECT      C16    3 C14  N17  C18
CONECT      C20    3 C10  C18  H20
CONECT      C21    3 C22  N17  O23
CONECT      C22    3 C21  C24  C27
CONECT      C24    3 C22  C25  H24
CONECT      C27    3 C22  S26  C28
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   F5   F6   F7
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      F7     1 C4
CONECT      F15    1 C14
CONECT      N17    3 C16  C21 HN17
CONECT      C18    3 C16  C20  F19
CONECT      F19    1 C18
CONECT      O23    1 C21
CONECT      C25    3 C24  S26  H25
CONECT      S26    2 C27  C25
CONECT      C28    3 C27  O29  O30
CONECT      O29    2 C28 HO29
CONECT      O30    1 C28
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT     HN17    1 N17
CONECT      H25    1 C25
xxCONECT     HO29    1 O29
END   
HET    ILF             40
HETNAM     ILF 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AM
HETNAM   2 ILF INO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID
FORMUL      ILF    C19 H10 F5 N1 O4 S1

RESIDUE   ILG     19
CONECT      N      4 CA   H    H2   H3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  HD
CONECT      OE1    1 CD
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD     1 CD
CONECT      HXT    1 OXT
END   
HET    ILG             19
HETNAM     ILG GLUTAMYL GROUP
FORMUL      ILG    C5 H10 N1 O3 1+

RESIDUE   ILH     42
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C2   C5   H61  H62
CONECT      C7     3 C3   O3   N1
CONECT      O3     1 C7
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   F1   C10
CONECT      F1     1 C9
CONECT      C10    3 C9   F2   C11
CONECT      F2     1 C10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  F3   C13
CONECT      F3     1 C12
CONECT      C13    3 C8   C12  F4
CONECT      F4     1 C13
CONECT      C14    3 C11  C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O4   C18
CONECT      O4     2 C16  C17
CONECT      C17    4 O4   F5   F6   F7
CONECT      F5     1 C17
CONECT      F6     1 C17
CONECT      F7     1 C17
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN1    1 N1
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    ILH             42
HETNAM     ILH 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-
HETNAM   2 ILH 4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC A
HETNAM   3 ILH CID
FORMUL      ILH    C20 H10 F7 N1 O4

RESIDUE   ILI     70
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   S7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C13    4 C12  C14  N19  H13
CONECT      C15    3 C14  C16  H15
CONECT      C20    3 C22  N19  O21
CONECT      C22    4 C20  C23  N27  H22
CONECT      C24    4 C26  C23  C25  H24
CONECT      C26    4 C24 H261 H262 H263
CONECT      C28    3 N27  O29  C30
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 N3   C1   H2
CONECT      S7     4 C4   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  C16
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C13  C11  O17  H12
CONECT      C14    3 C13  C15  H14
CONECT      C16    4 C15  N10  C18  H16
CONECT      O17    2 C12 HO17
CONECT      C18    4 C16 H181 H182 H183
CONECT      N19    3 C13  C20 HN19
CONECT      O21    1 C20
CONECT      C23    4 C22  C24 H231 H232
CONECT      C25    4 C24 H251 H252 H253
CONECT      N27    3 C22  C28 HN27
CONECT      O29    1 C28
CONECT      C30    3 C28  C31  O34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C35
CONECT      C33    3 C32  O34  C38
CONECT      O34    2 C30  C33
CONECT      C35    3 C32  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HO17    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     HN19    1 N19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     HN27    1 N27
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    ILI             70
HETNAM     ILI N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2
HETNAM   2 ILI -YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CA
HETNAM   3 ILI RBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE
FORMUL      ILI    C27 H32 N4 O6 S1

RESIDUE   ILO     27
CONECT      N      3 CA   HN1 HN2A
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   CH1  NH2
CONECT      CH1    4 CZ  HC11 HC12 HC13
CONECT      NH2    2 CZ   HN2
CONECT      C      3 CA   OA1  OA2
CONECT      OA1    1 C
CONECT      OA2    2 C    HO2
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HNE    1 NE
CONECT     HC11    1 CH1
CONECT     HC12    1 CH1
CONECT     HC13    1 CH1
CONECT      HN2    1 NH2
CONECT      HO2    1 OA2
END   
HET    ILO             27
HETNAM     ILO N5-IMINOETHYL-L-ORNITHINE
FORMUL      ILO    C7 H15 N3 O2

RESIDUE   ILP     47
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      N1     2 C6   C2
CONECT      C6     3 C5   N1   HG
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      N      3 C4A  CA   HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB   CD1 HG11 HG12
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      HG     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    ILP             47
HETNAM     ILP N-[O-PHOSPHONO-PYRIDOXYL]-ISOLEUCINE
FORMUL      ILP    C14 H23 N2 O7 P1

RESIDUE   ILT     58
CONECT      N1     3 C1  HN11 HN12
CONECT      N2     3 C1  HN21 HN22
CONECT      C1     3 N1   N2   N3
CONECT      N3     3 C1   C2   HN3
CONECT      C2     4 N3   C3   H21  H22
CONECT      C3     3 C2   O1   N4
CONECT      O1     1 C3
CONECT      N4     3 C3   C4   HN4
CONECT      C4     3 N4   C7   N11
CONECT      N5     3 C6   C7   C8
CONECT      C6     3 N5   N11  C9
CONECT      C7     3 C4   N5   H7
CONECT      C8     4 N5   H81  H82  H83
CONECT      N11    2 C4   C6
CONECT      C9     3 C6   O2   N6
CONECT      O2     1 C9
CONECT      N6     3 C9   C10  HN6
CONECT      C10    3 N6   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N7   C15
CONECT      C13    3 C10  N7   H13
CONECT      N7     3 C12  C13  C14
CONECT      C14    4 N7  H141 H142 H143
CONECT      C15    3 C12  O3   N8
CONECT      O3     1 C15
CONECT      N8     3 C15  C16  HN8
CONECT      C16    4 N8   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  N9   N10
CONECT      N9     3 C18 HN91 HN92
CONECT      N10    3 C18 HN01 HN02
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN6    1 N6
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN8    1 N8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN01    1 N10
CONECT     HN02    1 N10
END   
HET    ILT             58
HETNAM     ILT MONOIMIDAZOLE LEXITROPSIN
FORMUL      ILT    C17 H27 N11 O3 2+

RESIDUE   ILX     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   OG1  CD1 HG11
CONECT      OG1    2 CG1  HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1  OD1 HD12 HD13
CONECT      OD1    2 CD1  HD1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HD1    1 OD1
CONECT      HXT    1 OXT
END   
HET    ILX             24
HETNAM     ILX 4,5-DIHYDROXYISOLEUCINE
FORMUL      ILX    C6 H13 N1 O4

RESIDUE   IM1     81
CONECT      C1     4 C2   C3   C4   O5
CONECT      C2     4 C1   H1   H2   H3
CONECT      C3     4 C1   H4   H5   H6
CONECT      C4     4 C1   H7   H8   H9
CONECT      O5     2 C1   C6
CONECT      C6     3 O5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   H10
CONECT      C9     4 N8   C10  C17  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  H17
CONECT      C16    3 C11  C15  H18
CONECT      C17    4 C9   O18  C19  H19
CONECT      O18    2 C17  H20
CONECT      C19    4 C17  C20  H21  H22
CONECT      C20    4 C19  C21  C28  H23
CONECT      C21    4 C20  C22  H24  H25
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H26
CONECT      C24    3 C23  C25  H27
CONECT      C25    3 C24  C26  H28
CONECT      C26    3 C25  C27  H29
CONECT      C27    3 C22  C26  H30
CONECT      C28    3 C20  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  C31  H31
CONECT      C31    4 N30  C32  C35  H32
CONECT      C32    4 C31  C33  C34  H33
CONECT      C33    4 C32  H34  H35  H36
CONECT      C34    4 C32  H37  H38  H39
CONECT      C35    3 C31  N36  N39
CONECT      N36    3 C35  C37  H40
CONECT      C37    3 N36  C38  H41
CONECT      C38    3 C37  N39  H42
CONECT      N39    2 C35  C38
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 N8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 O18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C26
CONECT      H30    1 C27
CONECT      H31    1 N30
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C33
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C34
CONECT      H40    1 N36
CONECT      H41    1 C37
CONECT      H42    1 C38
END   
HET    IM1             81
HETNAM     IM1 (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYC
HETNAM   2 IM1 ARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-
HETNAM   3 IM1 METHYLPROPANAMIDE
FORMUL      IM1    C31 H42 N4 O4

RESIDUE   IM2     39
CONECT      C7     3 C6   O7   H71
CONECT      C2     3 C3   S21  C1
CONECT      C6     4 C7   C5   C61 H61A
CONECT      C5     4 C6   N4   C1   H51
CONECT      C3     3 C2   N4   C31
CONECT      O7     1 C7
CONECT      C61    4 C6   O62  C62  H61
CONECT      O62    2 C61  HO6
CONECT      C62    4 C61 H621 H622 H623
CONECT      N4     3 C5   C3   H41
CONECT      C31    3 C3   O31  O32
CONECT      O31    1 C31
CONECT      O32    2 C31 H321
CONECT      S21    2 C2   C22
CONECT      C22    4 S21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25 H241
CONECT      C25    3 N24  N26  H25
CONECT      N26    2 C25  H26
CONECT      C1     4 C2   C5   H11  H12
CONECT      H71    1 C7
CONECT     H61A    1 C6
CONECT      H51    1 C5
CONECT      H61    1 C61
CONECT      HO6    1 O62
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H41    1 N4
xxCONECT     H321    1 O32
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 N24
CONECT      H25    1 C25
CONECT      H26    1 N26
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    IM2             39
HETSYN     IM2 IMIPENEM; N-FORMIMIDOYL-THIENAMYCINE
HETNAM     IM2 3-(2-FORMIMIDOYLAMINO-ETHYLSULFANYL)-5-(1-FORMYL-2-HYDR
HETNAM   2 IM2 OXY-PROPYL)-4,5-DIHYDRO-1H-PYRROLE-2-CARBOXYLIC ACID
FORMUL      IM2    C12 H19 N3 O4 S1

RESIDUE   IM3     23
CONECT      OXT    1 C
CONECT      C      3 OXT  O    CA
CONECT      O      2 C    HO
CONECT      CA     3 C    N    CB
CONECT      N      2 CA   HN
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  O14  CZ
CONECT      O14    2 CE2  H14
CONECT      CZ     3 CE2  OH   CE1
CONECT      OH     2 CZ   HOH
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
CONECT      H14    1 O14
CONECT      HD2    1 CD2
CONECT      HO     1 O
END   
HET    IM3             23
HETSYN     IM3 IMINO-DOPA
HETNAM     IM3 (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID
FORMUL      IM3    C9 H9 N1 O4

RESIDUE   IMA     77
CONECT      C11    3 C12  C16  O1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N18
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  C19  H17
CONECT      N18    3 C14  C19  C20
CONECT      C19    3 C17  N18  C21
CONECT      C20    4 N18  C28 H201 H202
CONECT      C21    3 C19  N22  O27
CONECT      N22    3 C21  C23  H22
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    3 C23  C42  C43
CONECT      O27    1 C21
CONECT      C28    3 C20  C32  C33
CONECT      C31    3 C32  C35  C36
CONECT      C32    3 C28  C31  H32
CONECT      C33    3 C28  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C31  C34  H35
CONECT      C36    3 C31  N37  N38
CONECT      N37    3 C36 H371 H372
CONECT      N38    2 C36  H38
CONECT      C39    3 C40  C43  H39
CONECT      C40    3 C39  C41  N44
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C24  C41  H42
CONECT      C43    3 C24  C39  H43
CONECT      N44    4 C40  C45  C49  C53
CONECT      C45    4 N44 H451 H452 H453
CONECT      C49    4 N44 H491 H492 H493
CONECT      C53    4 N44 H531 H532 H533
CONECT      O1     2 C11  C1
CONECT      C1     4 O1   C2  HC11 HC12
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C2   C6   HC7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H371    1 N37
CONECT     H372    1 N37
CONECT      H38    1 N38
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
END   
HET    IMA             77
HETNAM     IMA [4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-
HETNAM   2 IMA 2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM
FORMUL      IMA    C34 H36 N5 O2 1+

RESIDUE   IMB     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   N17
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C9     3 C3   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C11  H12
CONECT      N17    3 C2   C18  H17
CONECT      C18    4 N17  P20  P21  H18
CONECT      P20    4 C18  O28  O30  O31
CONECT      P21    4 C18  O23  O25  O26
CONECT      O23    1 P21
CONECT      O25    2 P21  H25
CONECT      O26    2 P21  H26
CONECT      O28    2 P20  H28
CONECT      O30    1 P20
CONECT      O31    2 P20  H31
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H17    1 N17
CONECT      H18    1 C18
xxCONECT      H25    1 O25
xxCONECT      H26    1 O26
xxCONECT      H28    1 O28
xxCONECT      H31    1 O31
END   
HET    IMB             32
HETSYN     IMB (3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE
HETNAM     IMB [(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC A
HETNAM   2 IMB CID
FORMUL      IMB    C10 H12 N2 O6 P2

RESIDUE   IMC     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C4     3 O4   N3   C5
CONECT      O4     1 C4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N2
CONECT      N2     3 C2  HN21 HN22
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    IMC             37
HETNAM     IMC N1-[2-DEOXY-RIBOFURANOSYL]-[2-AMINO-5-METHYL-4-OXO-4H-P
HETNAM   2 IMC YRIMIDINE]-5'-MONOPHOSPHATE
FORMUL      IMC    C10 H16 N3 O7 P1

RESIDUE   IMD     10
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    IMD             10
HETNAM     IMD IMIDAZOLE
FORMUL      IMD    C3 H5 N2 1+

RESIDUE   IME     37
CONECT      O1     2 CU   HO1
CONECT      O2     2 CU   HO2
CONECT      CG1    3 CDC  NDB  HG1
CONECT      CDC    3 CG1  NEC HD21
CONECT      NDB    2 CG1  CEB
CONECT      CEB    3 NDB  NEC HE11
CONECT      NEC    3 CU   CDC  CEB
CONECT      CG2    3 CDM  NDL  HG2
CONECT      CDM    3 CG2  NEM HD22
CONECT      NDL    2 CG2  CEL
CONECT      CEL    3 NDL  NEM HE12
CONECT      NEM    3 CU   CDM  CEL
CONECT      CG3    3 CDW  NDV  HG3
CONECT      CDW    3 CG3  NEW HD23
CONECT      NDV    2 CG3  CEV
CONECT      CEV    3 NDV  NEW HE13
CONECT      NEW    3 CU   CDW  CEV
CONECT      CG4    3 CD6  ND5  HG4
CONECT      CD6    3 CG4  NE6 HD24
CONECT      ND5    2 CG4  CE5
CONECT      CE5    3 ND5  NE6 HE14
CONECT      NE6    3 CU   CD6  CE5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HG1    1 CG1
CONECT     HD21    1 CDC
CONECT     HE11    1 CEB
CONECT      HG2    1 CG2
CONECT     HD22    1 CDM
CONECT     HE12    1 CEL
CONECT      HG3    1 CG3
CONECT     HD23    1 CDW
CONECT     HE13    1 CEV
CONECT      HG4    1 CG4
CONECT     HD24    1 CD6
CONECT     HE14    1 CE5
END   
HET    IME             37
HETNAM     IME TETRA(IMIDAZOLE)DIAQUACOPPER (II)
FORMUL      IME    C12 H14 Cu1 N8 O2 2+

RESIDUE   IMF     43
CONECT      O1     3 CU  HO11 HO12
CONECT      O2     3 CU  HO21 HO22
CONECT      CG1    3 CDC  NDB  HG1
CONECT      CDC    3 CG1  NEC HD21
CONECT      NDB    3 CG1  CEB HD11
CONECT      CEB    3 NDB  NEC H1E2
CONECT      NEC    3 CU   CDC  CEB
CONECT      CG2    3 CDM  NDL  HG2
CONECT      CDM    3 CG2  NEM HD22
CONECT      NDL    3 CG2  CEL HD12
CONECT      CEL    3 NDL  NEM H2E1
CONECT      NEM    3 CU   CDM  CEL
CONECT      CG3    3 CDW  NDV  HG3
CONECT      CDW    3 CG3  NEW HD23
CONECT      NDV    3 CG3  CEV HD13
CONECT      CEV    3 NDV  NEW  HC1
CONECT      NEW    3 CU   CDW  CEV
CONECT      CG4    3 CD6  ND5  HG4
CONECT      CD6    3 CG4  NE6 HD24
CONECT      ND5    3 CG4  CE5 HD14
CONECT      CE5    3 ND5  NE6 H4E1
CONECT      NE6    3 CU   CD6  CE5
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT      HG1    1 CG1
CONECT     HD21    1 CDC
CONECT     HD11    1 NDB
CONECT     H1E2    1 CEB
CONECT      HG2    1 CG2
CONECT     HD22    1 CDM
CONECT     HD12    1 NDL
CONECT     H2E1    1 CEL
CONECT      HG3    1 CG3
CONECT     HD23    1 CDW
CONECT     HD13    1 NDV
CONECT      HG4    1 CG4
CONECT     HD24    1 CD6
CONECT     HD14    1 ND5
CONECT     H4E1    1 CE5
CONECT      HC1    1 CEV
END   
HET    IMF             43
HETNAM     IMF TETRA(IMIDAZOLE)DIAQUACOPPER (I)
FORMUL      IMF    C12 H20 Cu1 N8 O2 1+

RESIDUE   IMG     35
CONECT      O5'    2 C5' HO'5
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    3 C4'  C1' HN'4
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N4'  C2'  C9   H1'
CONECT      C9     3 C1'  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   H7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      N2     3 C2   H21  H22
CONECT      C2     3 N1   N2   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT     HO'5    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HN'4    1 N4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    IMG             35
HETSYN     IMG IMMUCILLIN-G
HETNAM     IMG 1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBI
HETNAM   2 IMG TOL
FORMUL      IMG    C11 H15 N5 O4

RESIDUE   IMH     33
CONECT      O5'    2 C5' HO'5
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    3 C4'  C1' HN'4
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N4'  C2'  C9   H1'
CONECT      C9     3 C1'  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     2 C6   HO6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT     HO'5    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HN'4    1 N4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      HO6    1 O6
CONECT      H2     1 C2
END   
HET    IMH             33
HETNAM     IMH 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIB
HETNAM   2 IMH ITOL
FORMUL      IMH    C11 H14 N4 O4

RESIDUE   IMI     33
CONECT      C11    3 O11  O12  C10
CONECT      O11    1 C11
CONECT      O12    2 C11  HO2
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C2   H71  H72
CONECT      C2     4 C7   S1   C4   H2
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   C5   H61  H62
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C3   HN1
CONECT      C3     3 N1   N3   N2
CONECT      N3     2 C3   HN3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C2   C5   N2   H4
CONECT      HO2    1 O12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN2    1 N2
CONECT      H4     1 C4
END   
HET    IMI             33
HETNAM     IMI 2-IMINOBIOTIN
FORMUL      IMI    C10 H17 N3 O2 S1

RESIDUE   IMK     39
CONECT      C1     4 C2   O5   C13  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  N1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  C14
CONECT      N1     3 C9   C13  HN1
CONECT      C13    3 C1   N1   N2
CONECT      N2     2 C8   C13
CONECT      C14    4 C12 H141 H142 H143
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN1    1 N1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    IMK             39
HETSYN     IMK 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,2,3-BENZIMIDAZOLE
HETNAM     IMK 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1-BENZIMIDAZOLE
FORMUL      IMK    C14 H18 N2 O5

RESIDUE   IML     25
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
END   
HET    IML             25
HETNAM     IML N-METHYL-ISOLEUCINE
FORMUL      IML    C7 H15 N1 O2

RESIDUE   IMM     41
CONECT      N1     3 C2   C9   C10
CONECT      C2     3 N1   C3   C17
CONECT      C3     3 C2   C4   C18
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   O2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C4   C8
CONECT      C10    3 N1   C11  O1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  I1
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C2  H171 H172 H173
CONECT      C18    4 C3   C19 H181 H182
CONECT      C19    3 C18  O3   O4
CONECT      C20    4 O2  H201 H202 H203
CONECT      O1     1 C10
CONECT      O2     2 C6   C20
CONECT      O3     1 C19
CONECT      O4     2 C19  HO4
CONECT      I1     1 C14
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO4    1 O4
END   
HET    IMM             41
HETNAM     IMM 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC AC
HETNAM   2 IMM ID
FORMUL      IMM    C19 H16 I1 N1 O4

RESIDUE   IMN     41
CONECT      C      3 C1   C5   N
CONECT      C1     3 C    C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C6     4 O    H61  H62  H63
CONECT      C7     3 C1   C8   C17
CONECT      C8     3 C7   C16  N
CONECT      C9     3 C10  N    O1
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  CL
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C8  H161 H162 H163
CONECT      C17    4 C7   C18 H171 H172
CONECT      C18    3 C17  O2   O3
CONECT      N      3 C    C8   C9
CONECT      O      2 C3   C6
CONECT      O1     1 C9
CONECT      O2     1 C18
CONECT      O3     2 C18  HO3
CONECT      CL     1 C13
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
END   
HET    IMN             41
HETNAM     IMN INDOMETHACIN
FORMUL      IMN    C19 H16 Cl1 N1 O4

RESIDUE   IMO     41
CONECT      P      4 O1   O2   O3   O6
CONECT      O1     2 P    HO1
CONECT      C2     3 N3   N1   H2
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O2     2 P    HO2
CONECT      O3     1 P
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA  HOA1
CONECT      O2A    2 PA  HOA2
CONECT      O3A    1 PA
CONECT      O5'    2 C5'  PA
CONECT      O4'    2 C1'  C4'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 P    C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H81
CONECT      O2'    2 C2' HO'2
CONECT      O3'    2 C3' HO'3
xxCONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HO2    1 O2
xxCONECT     HOA1    1 O1A
xxCONECT     HOA2    1 O2A
CONECT      H81    1 C8
CONECT     HO'2    1 O2'
CONECT     HO'3    1 O3'
END   
HET    IMO             41
HETNAM     IMO 6-O-PHOSPHORYL INOSINE MONOPHOSPHATE
FORMUL      IMO    C10 H14 N4 O11 P2

RESIDUE   IMP     36
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    IMP             36
HETNAM     IMP INOSINIC ACID
FORMUL      IMP    C10 H13 N4 O8 P1

RESIDUE   IMR     20
CONECT      O5'    2 C5' HO'5
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    3 C4'  C1' HN'4
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N4'  C2' H1'1 H1'2
CONECT     HO'5    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HN'4    1 N4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
END   
HET    IMR             20
HETSYN     IMR 2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL
HETNAM     IMR IMINORIBITOL
FORMUL      IMR    C5 H11 N1 O3

RESIDUE   IMT     17
CONECT      N      3 CA   HN2  H
CONECT      CA     3 N    NB1  CB
CONECT      NB1    2 CA   CG1
CONECT      CB     3 CA   NG2  HB
CONECT      CG1    3 NB1  NG2  C
CONECT      NG2    3 CB   CG1  CD
CONECT      CD     4 NG2  HD1  HD2  HD3
CONECT      C      3 CG1  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN2    1 N
CONECT      H      1 N
CONECT      HB     1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    IMT             17
HETNAM     IMT 4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID
FORMUL      IMT    C5 H7 N3 O2

RESIDUE   IMU     40
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      C2     3 N1   N2   N3
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    3 C4'  C1' HN4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N4'  C2'  C9   H1'
CONECT      C9     3 C1'  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C2   C6   HN1
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
xxCONECT     HO1P    1 O1P
xxCONECT     HO3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HN4'    1 N4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    IMU             40
HETSYN     IMU MODIFIED QUANOSINE-5-PHOSPHATE
HETNAM     IMU PHOSPHORIC ACID MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3H-P
HETNAM   2 IMU YRROLO[3,2-D]PYRIMIDIN-7-YL)-3,4-DIHYDROXY-PYRROLIDIN-2
HETNAM   3 IMU -YLMETHYL] ESTER
FORMUL      IMU    C11 H16 N5 O7 P1

RESIDUE   IMY     71
CONECT      C1     3 N2   N5   C34
CONECT      N2     3 C1   C3   C2
CONECT      C3     4 N2   C4   C13  H3
CONECT      C4     4 C3   N5   C19  H4
CONECT      N5     2 C1   C4
CONECT      C13    3 C3   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17 CL16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT     CL16    1 C16
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23 CL22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C4   C20  C24
CONECT     CL22    1 C22
CONECT      C28    3 C29  C27  H28
CONECT      C29    3 C28  C34  O3
CONECT      C34    3 C1   C29  C25
CONECT      C25    3 C34  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C28  C26  O2
CONECT      O3     2 C29  C31
CONECT      C31    4 O3   C32  C33  H31
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C31 H331 H332 H333
CONECT      O2     2 C27  C30
CONECT      C30    4 O2   H30 H301 H302
CONECT      C2     3 N2   O1   N1
CONECT      O1     1 C2
CONECT      N1     3 C2   C5   C8
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   N3   H61  H62
CONECT      N3     3 C6   C7   HN3
CONECT      C7     4 N3   C8   H71  H72
CONECT      C8     4 N1   C7   H81  H82
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H30    1 C30
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    IMY             71
HETSYN     IMY CIS-[4,5-BIS-(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXY
HETSYN   2 IMY PHENYL)-4,5-DIHYD ROIMIDAZOL-1-YL]-PIPERAZIN-1-YL-METHA
HETSYN   3 IMY NONE
HETNAM     IMY 1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPH
HETNAM   2 IMY ENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE
FORMUL      IMY    C30 H32 Cl2 N4 O3

RESIDUE   IMZ     75
CONECT      C4     4 C40  N3   C5   H4
CONECT      C40    3 C4   C45  C41
CONECT      C45    3 C40  C44  H45
CONECT      C44    3 C45  C43  H44
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C44  C42 BR43
CONECT     BR43    1 C43
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C20  N1
CONECT      C20    3 C2   C26  C21
CONECT      C26    3 C20  O26  C25
CONECT      O26    2 C26  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      C25    3 C26  C23  H25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C25  C22  O23
CONECT      O23    2 C23  C24
CONECT      C24    4 O23 H241 H242 H243
CONECT      N1     3 C2   C10  C5
CONECT      C10    3 N1   O10  N10
CONECT      O10    1 C10
CONECT      N10    3 C10  C15  C11
CONECT      C15    4 N10  C14 H151 H152
CONECT      C14    4 C15  N13 H141 H142
CONECT      N13    3 C14  C13  C12
CONECT      C13    4 N13  C16 H131 H132
CONECT      C16    4 C13  O17 H161 H162
CONECT      O17    2 C16  H17
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 N13  C11 H121 H122
CONECT      C5     4 C4   N1   C50  H5
CONECT      C50    3 C5   C51  C55
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C55    3 C50  C54  H55
CONECT      C54    3 C55  C53  H54
CONECT      C53    3 C52  C54 BR53
CONECT     BR53    1 C53
CONECT      H4     1 C4
CONECT      H45    1 C45
CONECT      H44    1 C44
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H25    1 C25
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 O17
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H5     1 C5
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H55    1 C55
CONECT      H54    1 C54
END   
HET    IMZ             75
HETNAM     IMZ CIS-[4,5-BIS-(4-BROMOPHENYL)-2-(2-ETHOXY-4-METHOXYPHENY
HETNAM   2 IMZ L)-4,5-DIHYDROIMIDAZOL-1-YL]-[4-(2-HYDROXYETHYL)PIPERAZ
HETNAM   3 IMZ IN-1-YL]METHANONE
FORMUL      IMZ    C31 H34 Br2 N4 O4

RESIDUE    IN      1
END   
HET    IN               1
HETNAM     IN  INDIUM (III) ION
FORMUL      IN     In1 3+

RESIDUE   IN0     71
CONECT      C1     3 C7   C2   C21
CONECT      C7     4 C1   C17  O6   H7
CONECT      C17    3 C7   C28  C15
CONECT      C28    3 C17  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C16  H26
CONECT      C16    3 C26  C29  C15
CONECT      C29    3 C16  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C33  H31
CONECT      C33    3 C31  C15  H33
CONECT      C15    3 C17  C16  C33
CONECT      O6     2 C7   C5
CONECT      C5     4 O6   C14  C4   H5
CONECT      C14    4 C5   C11 H141 H142
CONECT      C11    3 C14  O58  N23
CONECT      O58    1 C11
CONECT      N23    3 C11  C38  H23
CONECT      C38    4 N23  C61  C60  H38
CONECT      C61    4 C38  C62 H611 H612
CONECT      C62    3 C61  O64  O63
CONECT      O64    2 C62  H64
CONECT      O63    1 C62
CONECT      C60    3 C38  O66  O65
CONECT      O66    1 C60
CONECT      O65    2 C60  H65
CONECT      C4     3 C5   O13  N3
CONECT      O13    1 C4
CONECT      N3     3 C4   C2   C43
CONECT      C2     3 C1   N3   C8
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C20  H9
CONECT      C20    3 C9  CL36  C21
CONECT     CL36    1 C20
CONECT      C21    3 C1   C20  H21
CONECT      C43    4 N3   C10 H431 H432
CONECT      C10    4 C43  C32  C25  C24
CONECT      C32    4 C10 H321 H322 H323
CONECT      C25    4 C10 H251 H252 H253
CONECT      C24    4 C10 H241 H242 H243
CONECT      H7     1 C7
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H23    1 N23
CONECT      H38    1 C38
CONECT     H611    1 C61
CONECT     H612    1 C61
xxCONECT      H64    1 O64
xxCONECT      H65    1 O65
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H21    1 C21
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    IN0             71
HETSYN     IN0 CP-320473
HETNAM     IN0 N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHA
HETNAM   2 IN0 LEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPI
HETNAM   3 IN0 N-3-YL]-ACETYL}-ASPARTIC ACID
FORMUL      IN0    C30 H31 Cl1 N2 O7

RESIDUE   IN1     47
CONECT      C1     4 C2   O1B  H11  H12
CONECT      C2     4 C1   C6   H21  H22
CONECT      C3     4 C6   O2   H31  H32
CONECT      C7     4 C5   H71  H72  H73
CONECT      C1B    4 C2B  O5B  O1B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O5B    2 C1B  C5B
CONECT      O2B    2 C2B  HO2
CONECT      O3B    2 C3B  HO3
CONECT      O4B    2 C4B  HO4
CONECT      O6B    2 C6B  HO6
CONECT      O1B    2 C1   C1B
CONECT      C6     4 C2   C3   O1R  O4S
CONECT      O1R    2 C6   HO1
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   O3
CONECT      C5     4 C7   C4   H51  H52
CONECT      O3     1 C4
CONECT      O4S    2 C6  HOS4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      HO2    1 O2B
CONECT      HO3    1 O3B
CONECT      HO4    1 O4B
CONECT      HO6    1 O6B
CONECT      HO1    1 O1R
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HOS4    1 O4S
END   
HET    IN1             47
HETNAM     IN1 PROPIONIC ACID 2,2-DIHYDROXY-3-(1-GLUCOPYRANOSYLOXY)-ME
HETNAM   2 IN1 THYLPROPYL ESTER
FORMUL      IN1    C13 H24 O10

RESIDUE   IN2     33
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   N7   C12
CONECT      N7     3 N6   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C8   C10  C11
CONECT      C10    4 N9  H101 H102 H103
CONECT      C11    4 N9  H111 H112 H113
CONECT      C12    3 N6   O1   O2
CONECT      O1     1 C12
CONECT      O2     2 C12  HO2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO2    1 O2
END   
HET    IN2             33
HETNAM     IN2 N,N-DIMETHYLCARBAMOYL-ALPHA-AZALYSINE
FORMUL      IN2    C8 H18 N4 O3

RESIDUE   IN3     73
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   C10  C24
CONECT      C10    3 C9   C14  H10
CONECT      C11    3 C12  C17  C24
CONECT      C12    3 C11  C14  H12
CONECT      C14    3 C10  C12  H14
CONECT      C17    3 C11  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  N20  HN9
CONECT      N20    3 N19  C21  HN0
CONECT      C24    3 C9   C11  H24
CONECT      C21    3 N20  O22  NK'
CONECT      O22    1 C21
CONECT      C1'    3 C2'  C6'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  O8' H7'1 H7'2
CONECT      O8'    2 C7'  C9'
CONECT      C9'    3 O8'  OA'  NO'
CONECT      OA'    1 C9'
CONECT      CB'    4 CC'  CH'  NO' H11'
CONECT      CC'    4 CB'  CE' H12A H12B
CONECT      CE'    4 CC'  CF'  CG' H14'
CONECT      CF'    4 CE' H15A H15B H15C
CONECT      CG'    4 CE' H16A H16B H16C
CONECT      CH'    3 CB'  OI'  NJ'
CONECT      OI'    1 CH'
CONECT      NJ'    3 CH'  NK'  HN1
CONECT      NK'    3 C21  NJ'  HN2
CONECT      NO'    3 C9'  CB'  HN4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      HN9    1 N19
CONECT      HN0    1 N20
CONECT      H24    1 C24
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H11'    1 CB'
CONECT     H12A    1 CC'
CONECT     H12B    1 CC'
CONECT     H14'    1 CE'
CONECT     H15A    1 CF'
CONECT     H15B    1 CF'
CONECT     H15C    1 CF'
CONECT     H16A    1 CG'
CONECT     H16B    1 CG'
CONECT     H16C    1 CG'
CONECT      HN1    1 NJ'
CONECT      HN2    1 NK'
CONECT      HN4    1 NO'
END   
HET    IN3             73
HETNAM     IN3 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZO
HETNAM   2 IN3 YL)CARBOHYDRAZIDE
FORMUL      IN3    C29 H33 N5 O6

RESIDUE   IN4     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C20
CONECT      C10    4 C4   C9   C14  H10
CONECT      C9     4 C10  C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C7   C19
CONECT      C20    3 C6   N3   N4
CONECT      N3     2 C20  HN3
CONECT      N4     3 C20 HN41 HN42
CONECT      C7     3 C12  C13  H7
CONECT      C13    3 C7   C15  H13
CONECT      C15    3 C13  C16  C17
CONECT      C16    3 C15  N2   N1
CONECT      C17    3 C15  C19  H17
CONECT      C19    3 C12  C17  H19
CONECT      N2     2 C16  HN2
CONECT      N1     3 C16 HN11 HN12
CONECT      C14    4 C10  C22 H141 H142
CONECT      C22    3 C14  O3   O4
CONECT      O3     1 C22
CONECT      O4     2 C22  C8
CONECT      C8     4 O4   H81  H82  H83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN2    1 N2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    IN4             50
HETNAM     IN4 +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO
HETNAM   2 IN4 )PHENYL]BENZENE PENTANOATE
FORMUL      IN4    C20 H24 N4 O2

RESIDUE   IN5     40
CONECT      C1     3 N1   C5   H1
CONECT      C2     3 C3   N1   C6
CONECT      C3     3 C2   C4   O1
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      C7     4 C5   O2   H71  H72
CONECT      C8     4 C4   N2   H81  H82
CONECT      C9     4 C10  N2   P2   H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      N1     2 C1   C2
CONECT      C4     3 C3   C8   C5
CONECT      C5     3 C1   C7   C4
CONECT      O1     2 C3   HO1
CONECT      C6     4 C2   H61  H62  H63
CONECT      O2     2 C7   P1
CONECT      N2     3 C8   C9   HN2
CONECT      P1     4 O4   O5   O2   O3
CONECT      O3     2 P1   HO3
CONECT      P2     4 C9   O6   O7   O8
CONECT      O6     1 P2
CONECT      O7     2 P2   HO7
CONECT      O8     2 P2   HO8
CONECT      H1     1 C1
xxCONECT      HO5    1 O5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO1    1 O1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN2    1 N2
xxCONECT      HO3    1 O3
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
END   
HET    IN5             40
HETNAM     IN5 {1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-Y
HETNAM   2 IN5 LMETHYL)-AMINO]-ETHYL}-PHOSPHONIC ACID
FORMUL      IN5    C10 H18 N2 O8 P2

RESIDUE   IN6     82
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N24
CONECT      O10    1 C9
CONECT      C11    4 C12  C17  N24  H11
CONECT      C12    4 C11  C14 H121 H122
CONECT      C14    4 C12  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    3 C11  S18  N19
CONECT      S18    2 C17  C42
CONECT      N19    2 C17  C20
CONECT      C20    3 N19  C42  C21
CONECT      N24    3 C9   C11  HN4
CONECT      C42    3 S18  C20  H42
CONECT      C21    3 C20  O22  NK'
CONECT      O22    1 C21
CONECT      C1'    3 C2'  C6'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  O8' H7'1 H7'2
CONECT      O8'    2 C7'  C9'
CONECT      C9'    3 O8'  OA'  NO'
CONECT      OA'    1 C9'
CONECT      CB'    4 CC'  CH'  NO' H11'
CONECT      CC'    4 CB'  CE' H12A H12B
CONECT      CE'    4 CC'  CF'  CG' H14'
CONECT      CF'    4 CE' H15A H15B H15C
CONECT      CG'    4 CE' H16A H16B H16C
CONECT      CH'    3 CB'  OI'  NJ'
CONECT      OI'    1 CH'
CONECT      NJ'    3 CH'  NK'  HN9
CONECT      NK'    3 C21  NJ'  HN0
CONECT      NO'    3 C9'  CB'  HN2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN4    1 N24
CONECT      H42    1 C42
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H11'    1 CB'
CONECT     H12A    1 CC'
CONECT     H12B    1 CC'
CONECT     H14'    1 CE'
CONECT     H15A    1 CF'
CONECT     H15B    1 CF'
CONECT     H15C    1 CF'
CONECT     H16A    1 CG'
CONECT     H16B    1 CG'
CONECT     H16C    1 CG'
CONECT      HN9    1 NJ'
CONECT      HN0    1 NK'
CONECT      HN2    1 NO'
END   
HET    IN6             82
HETNAM     IN6 N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZO
HETNAM   2 IN6 L-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZ
HETNAM   3 IN6 IDE
FORMUL      IN6    C31 H39 N5 O6 S1

RESIDUE   IN7     48
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C11  C18  H71  H72
CONECT      C6     3 C1   C5   H6
CONECT      O2     1 S
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C6   C4   H5
CONECT      O3     2 C9   HO3
CONECT      S      4 O2   C4   O1   N2
CONECT      C11    4 C7   C13  C16  H11
CONECT      C13    4 C11  C15 H131 H132
CONECT      C15    4 C13  N1  H151 H152
CONECT      N1     3 C1   C15  C18
CONECT      C18    4 C7   N1  H181 H182
CONECT      C10    3 C12  C19  H10
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C11  C14  C17
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C10  C17  H19
CONECT      O1     1 S
CONECT      N2     3 S    C8   HN2
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     3 O3   C8   O4
CONECT      O4     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    IN7             48
HETNAM     IN7 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACET
HETNAM   2 IN7 IC ACID
FORMUL      IN7    C19 H22 N2 O4 S1

RESIDUE   IN8     46
CONECT      C1     3 S1   N1   N3
CONECT      C2     3 S1   N2   S2
CONECT      C3     3 N3   O1   C4
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C12    3 O2   O3   N4
CONECT      C13    4 O2   C17 H131 H132
CONECT      C14    3 C15  C19  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C14  C18  H19
CONECT      S1     2 C1   C2
CONECT      N1     2 C1   N2
CONECT      N2     2 C2   N1
CONECT      N3     3 C1   C3   HN3
CONECT      S2     2 C2   HS2
CONECT      O1     1 C3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N4   H5
CONECT      C6     3 C7   C11  C5
CONECT      O2     2 C12  C13
CONECT      O3     1 C12
CONECT      N4     3 C12  C5   HN4
CONECT      C17    3 C13  C16  C18
CONECT      C18    3 C19  C17  H18
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      HN3    1 N3
CONECT      HS2    1 S2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT      H18    1 C18
END   
HET    IN8             46
HETSYN     IN8 PNU-141803
HETNAM     IN8 [2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENY
HETNAM   2 IN8 L-ETHYL]-CARBAMIC ACID BENZYL ESTER
FORMUL      IN8    C19 H18 N4 O3 S2

RESIDUE   IN9     37
CONECT      C1     3 S1   N1   N3
CONECT      C2     3 S1   N2   S2
CONECT      C3     3 N3   O1   N4
CONECT      C7     4 C9   C5   H71  H72
CONECT      C8     3 C9   C13  F8
CONECT      C9     3 C7   C8   C10
CONECT      C10    3 C9   C11  F10
CONECT      C11    3 C10  C12  F11
CONECT      C12    3 C11  C13  F12
CONECT      C13    3 C8   C12  F13
CONECT      C14    4 N5  H141 H142 H143
CONECT      S1     2 C1   C2
CONECT      N1     2 C1   N2
CONECT      N2     2 C2   N1
CONECT      N3     3 C1   C3   HN3
CONECT      S2     2 C2   HS2
CONECT      O1     1 C3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 C7   N4   C6   H5
CONECT      C6     3 C5   O2   N5
CONECT      O2     1 C6
CONECT      N5     3 C14  C6   HN5
CONECT      F10    1 C10
CONECT      F11    1 C11
CONECT      F12    1 C12
CONECT      F13    1 C13
CONECT      F8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN3    1 N3
CONECT      HS2    1 S2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      HN5    1 N5
END   
HET    IN9             37
HETSYN     IN9 PNU-142372
HETNAM     IN9 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHY
HETNAM   2 IN9 L-3-PENTAFLUOROPHENYL-PROPIONAMIDE
FORMUL      IN9    C13 H10 F5 N5 O2 S2

RESIDUE   INA     82
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N20
CONECT      O10    1 C9
CONECT      C11    4 C12  C16  N20  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C11  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  N19  HN8
CONECT      N19    3 N18  C21  HN9
CONECT      N20    3 C9   C11  HN0
CONECT      C21    3 N19  O22  N41
CONECT      O22    1 C21
CONECT      C23    3 C24  C28  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 C26  O30 H291 H292
CONECT      O30    2 C29  C31
CONECT      C31    3 O30  O32  N42
CONECT      O32    1 C31
CONECT      C33    4 C34  C38  N42  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36  C37  H35
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 C35 H371 H372 H373
CONECT      C38    3 C33  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  N41  HN4
CONECT      N41    3 C21  N40  HN1
CONECT      N42    3 C31  C33  HN2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN8    1 N18
CONECT      HN9    1 N19
CONECT      HN0    1 N20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      HN4    1 N40
CONECT      HN1    1 N41
CONECT      HN2    1 N42
END   
HET    INA             82
HETNAM     INA 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE
FORMUL      INA    C29 H40 N6 O7

RESIDUE   INB     89
CONECT      C1'    4 C2'  O1' H1'1 H1'2
CONECT      C2'    4 C1'  C3'  N2'  H2'
CONECT      C3'    4 C2'  O3' H3'1 H3'2
CONECT      O1'    2 C1'  C1
CONECT      O3'    2 C3'  P
CONECT      N2'    3 C2'  C'  HN2'
CONECT      C'     3 N2'  O'   CM'
CONECT      O'     1 C'
CONECT      CM'    4 C'  HM'1 HM'2 HM'3
CONECT      P      4 O3'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P    C1B
CONECT      C1B    4 O3P  C2B H1A1 H1A2
CONECT      C2B    4 C1B  S   H2'1 H2'2
CONECT      S      2 C2B  CMB
CONECT      CMB    4 S   HMA1 HMA2 HMA3
CONECT      C1     4 O1'  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     HN2'    1 N2'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
xxCONECT     HOP2    1 O2P
CONECT     H1A1    1 C1B
CONECT     H1A2    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT     HMA1    1 CMB
CONECT     HMA2    1 CMB
CONECT     HMA3    1 CMB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    INB             89
HETNAM     INB 1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3-PHOSPHOET
HETNAM   2 INB HYLMETHYL SULFIDE
FORMUL      INB    C26 H54 N1 O6 P1 S1

RESIDUE   INC     31
CONECT      CA1    4 C1  HA11 HA12 HA13
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   OH2  CA2
CONECT      OH2    2 N2   HO2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD1  CD2  HG2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2 HD21 HD22 HD23
CONECT      C2     3 CA2  O2   O3
CONECT      O2     1 C2
CONECT      O3     2 C2   C3
CONECT      C3     4 O3   H31  H32  H33
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
CONECT      HO2    1 OH2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    INC             31
HETNAM     INC 2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL
HETNAM   2 INC  ESTER
FORMUL      INC    C9 H17 N1 O4

RESIDUE   IND     16
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    IND             16
HETNAM     IND INDOLE
FORMUL      IND    C8 H7 N1

RESIDUE   INE     17
CONECT      N1     3 N2   C8   H11
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C9   BR
CONECT      C4     3 C5   C9   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   N10
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      N10    3 C7   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      BR     1 C3
CONECT      H11    1 N1
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
END   
HET    INE             17
HETNAM     INE 3-BROMO-7-NITROINDAZOLE
FORMUL      INE    C7 H4 Br1 N3 O2

RESIDUE   INF     28
CONECT      N      3 CA   C1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      C1     3 N    N2   O1
CONECT      N2     3 C1   O2   H2N
CONECT      O1     1 C1
CONECT      O2     2 N2   H2O
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
CONECT      H2N    1 N2
CONECT      H2O    1 O2
END   
HET    INF             28
HETNAM     INF D-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE
FORMUL      INF    C10 H12 N2 O4

RESIDUE   ING     27
CONECT      N      3 CA   C1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CG     3 CB   CD1  CD2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      C1     3 N    N1   O1
CONECT      N1     3 C1  HN11 HN12
CONECT      O1     1 C1
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    ING             27
HETNAM     ING D-[(AMINO)CARBONYL]PHENYLALANINE
FORMUL      ING    C10 H12 N2 O3

RESIDUE   INH     70
CONECT      C1     4 C2   H36  H37  H38
CONECT      C2     4 C1   C3   N6   H39
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      N6     3 C2   C7   H40
CONECT      C7     4 N6   C8   C16  H41
CONECT      C8     4 C7   C9   H42  H43
CONECT      C9     4 C8   C10  H44  H45
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H46
CONECT      C12    3 C11  C13  H47
CONECT      C13    3 C12  C14  H48
CONECT      C14    3 C13  C15  H49
CONECT      C15    3 C10  C14  H50
CONECT      C16    3 C7   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H51
CONECT      C19    4 N18  C20  C27  H52
CONECT      C20    4 C19  C21  H53  H54
CONECT      C21    4 C20  C22  H55  H56
CONECT      C22    4 C21  N23  H57  H58
CONECT      N23    3 C22  C24  H59
CONECT      C24    3 N23  N25  N26
CONECT      N25    3 C24  H60  H61
CONECT      N26    3 C24  H62  H63
CONECT      C27    3 C19  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H64
CONECT      C30    3 N29  C31  C35
CONECT      C31    3 C30  C32  H65
CONECT      C32    3 C31  C33  H66
CONECT      C33    3 C32  C34  H67
CONECT      C34    3 C33  C35  H68
CONECT      C35    3 C30  C34  H69
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C1
CONECT      H39    1 C2
CONECT      HO5    1 O5
CONECT      H40    1 N6
CONECT      H41    1 C7
CONECT      H42    1 C8
CONECT      H43    1 C8
CONECT      H44    1 C9
CONECT      H45    1 C9
CONECT      H46    1 C11
CONECT      H47    1 C12
CONECT      H48    1 C13
CONECT      H49    1 C14
CONECT      H50    1 C15
CONECT      H51    1 N18
CONECT      H52    1 C19
CONECT      H53    1 C20
CONECT      H54    1 C20
CONECT      H55    1 C21
CONECT      H56    1 C21
CONECT      H57    1 C22
CONECT      H58    1 C22
CONECT      H59    1 N23
CONECT      H60    1 N25
CONECT      H61    1 N25
CONECT      H62    1 N26
CONECT      H63    1 N26
CONECT      H64    1 N29
CONECT      H65    1 C31
CONECT      H66    1 C32
CONECT      H67    1 C33
CONECT      H68    1 C34
CONECT      H69    1 C35
END   
HET    INH             70
HETNAM     INH N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-A
HETNAM   2 INH RGININE-N-PHENYLAMIDE
FORMUL      INH    C25 H35 N6 O4 1+

RESIDUE   INI     35
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   N5   C6
CONECT      N5     3 C5   O51  O52
CONECT      O51    1 N5
CONECT      O52    1 N5
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  HO1
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  HO2
CONECT      C12    4 C11  O12 H121 H122
CONECT      O12    2 C12  HO3
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      HO1    1 O10
CONECT      H11    1 C11
CONECT      HO2    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO3    1 O12
END   
HET    INI             35
HETNAM     INI 5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE
FORMUL      INI    C9 H14 N4 O8

RESIDUE   INJ     53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     2 C2   HO2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   O9   C10  H91
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11 H101
CONECT      O10    2 C10 HO1O
CONECT      C11    4 C10  O11  C12 H111
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  O12 H121 H122
CONECT      O12    2 C12 HO12
CONECT      C13    4 C5   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  P   H171 H172
CONECT      P      4 C17  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      HO9    1 O9
CONECT     H101    1 C10
CONECT     HO1O    1 O10
CONECT     H111    1 C11
CONECT     HO11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HO12    1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    INJ             53
HETNAM     INJ 5-(6-D-RIBITYLAMINO-2,4-DIHYDROXYPYRIMIDIN-5-YL)-1-PENT
HETNAM   2 INJ YL-PHOSPHONIC ACID
FORMUL      INJ    C14 H26 N3 O9 P1

RESIDUE   INK     32
CONECT      P      4 CL   C1   O1   O2
CONECT      CL     1 P
CONECT      C1     4 P   HC11 HC12 HC13
CONECT      O1     1 P
CONECT      O2     2 P    C2
CONECT      C2     4 O2   C3   C5   HC2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      C5     4 C2   O3  HC51 HC52
CONECT      O3     2 C5   C10
CONECT      C6     3 C7   C11  HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 O3   C9   C11
CONECT      C11    3 C6   C10  H11
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H11    1 C11
END   
HET    INK             32
HETNAM     INK (RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACI
HETNAM   2 INK D CHLORIDE
FORMUL      INK    C11 H16 Cl1 O3 P1

RESIDUE   INL     51
CONECT      S1     4 O2   O3   N4   C5
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N4     3 S1  HN41 HN42
CONECT      C5     3 S1   C6   S9
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   S9   S13
CONECT      S9     2 C5   C8
CONECT      C10    3 C7   C11 H101
CONECT      C11    3 C10  N12  C16
CONECT      N12    3 C11  S13  C24
CONECT      S13    4 C8   N12  O14  O15
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      C16    4 C11  N22 H161 H162
CONECT      C17    4 C18  N22 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C16  C17  C21
CONECT      C23    3 C24  C28 H231
CONECT      C24    3 N12  C23  C25
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C23  C27  O29
CONECT      O29    2 C28  C30
CONECT      C30    4 O29 H301 H302 H303
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H61    1 C6
CONECT     H101    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    INL             51
HETSYN     INL AL-6629, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, 
HETSYN   2 INL 2-(3-METHOXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE]
HETNAM     INL 6-[N-(3-METHOXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THI
HETNAM   2 INL ENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE
FORMUL      INL    C18 H21 N3 O6 S3

RESIDUE   INM     36
CONECT      N01    3 C02  S03  C08
CONECT      C02    3 N01  C06 HC21
CONECT      S03    4 N01  O04  O05  C15
CONECT      O04    1 S03
CONECT      O05    1 S03
CONECT      C06    3 C02  N07  C14
CONECT      N07    3 C06  H71  H72
CONECT      C08    4 N01  C09  H81  H82
CONECT      C09    4 C08  C10  H91  H92
CONECT      C10    4 C09  O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11 H121 H122 H123
CONECT      C13    3 C14  C17 H131
CONECT      C14    3 C06  C13  C15
CONECT      C15    3 S03  C14  S16
CONECT      S16    2 C15  C17
CONECT      C17    3 C13  S16  S18
CONECT      S18    4 C17  N19  O20  O21
CONECT      N19    3 S18 H191 H192
CONECT      O20    1 S18
CONECT      O21    1 S18
CONECT     HC21    1 C02
CONECT      H71    1 N07
CONECT      H72    1 N07
CONECT      H81    1 C08
CONECT      H82    1 C08
CONECT      H91    1 C09
CONECT      H92    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    INM             36
HETSYN     INM AL-8520, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, 
HETSYN   2 INM 4-AMINO-3,4-DIHYDRO-2-(3-METHOXYPROPYL)-, 1,1-DIOXIDE,(
HETSYN   3 INM R)]
HETNAM     INM 4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]TH
HETNAM   2 INM IAZINE 1,1-DIOXIDE]-SULFONAMIDE
FORMUL      INM    C10 H15 N3 O5 S3

RESIDUE   INN     66
CONECT      N1     3 C4   C5   HN1
CONECT      C2     4 C1   H21  H22  H23
CONECT      O2     1 C10
CONECT      N3     3 C13  C14  HN3
CONECT      C4     3 N1   CA   O1
CONECT      O4     2 N    HO4
CONECT      C5     4 N1   C6   C10  H5
CONECT      C6     4 C5   C8   C9   C7
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      C10    3 O2   C5   N2
CONECT      C11    4 C12  N2   C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      N      3 O4   C    HN
CONECT      C      3 N    O    C0
CONECT      O      1 C
CONECT      C0     4 C    CA   H01  H02
CONECT      CA     4 C4   C0   CB   HA
CONECT      CB     4 CA   C1   HB1  HB2
CONECT      C1     4 C2   CB   C3   H1
CONECT      C3     4 C1   H31  H32  H33
CONECT      O1     1 C4
CONECT      C7     4 C6   H71  H72  H73
CONECT      N2     3 C10  C11  HN2
CONECT      C13    3 N3   C11  O3
CONECT      O3     1 C13
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15 HN41 HN42
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HN3    1 N3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN     1 N
CONECT      H01    1 C0
CONECT      H02    1 C0
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN2    1 N2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    INN             66
HETNAM     INN 3,N(D,L-[2-(HYDROXYAMINO-CARBONYL)METHYL]-4-METHYL PENT
HETNAM   2 INN ANOYL)L-3-(TERT-BUTYL)GLYCYL-L-ALANINE
FORMUL      INN    C19 H37 N5 O5

RESIDUE   INO     16
CONECT      N1     3 C2   C6   O4
CONECT      C2     3 N1   C3   O3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C4   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      O3     2 C2   HO3
CONECT      O4     1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    INO             16
HETNAM     INO 2-HYDROXYISONICOTINIC ACID N-OXIDE
FORMUL      INO    C6 H5 N1 O4

RESIDUE   INP     85
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  HN1
CONECT      C12    4 N11  C13  C19  H12
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  C16
CONECT      C15    4 N14  C18 H151 H152
CONECT      C16    4 N14  C17 H161 H162
CONECT      C17    3 C16  C18  O42
CONECT      C18    4 C15  C17  N23  H18
CONECT      C19    4 C12  C20 H191 H192
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      N23    3 C18  C24  HN2
CONECT      C24    3 N23  O25  C26
CONECT      O25    1 C24
CONECT      C26    4 C24  C27  N31  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      N31    3 C26  C32  HN3
CONECT      C32    3 N31  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32  C35
CONECT      C35    4 O34  C36 H351 H352
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  N39  H38
CONECT      N39    2 C38  C40
CONECT      C40    3 N39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      O42    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HN2    1 N23
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HN3    1 N31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    INP             85
HETSYN     INP PYRROLIDINONE
HETNAM     INP 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(
HETNAM   2 INP 2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPE
HETNAM   3 INP NT/NYL]-3-PYRROLIDINONE/N
FORMUL      INP    C31 H43 N5 O6

RESIDUE   INQ     48
CONECT      S01    4 O02  N03  C04  O29
CONECT      O02    1 S01
CONECT      N03    3 S01 H031 H032
CONECT      C04    3 S01  C05  S08
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  C09
CONECT      C07    3 C06  S08  S12
CONECT      S08    2 C04  C07
CONECT      C09    3 C06  C10 H091
CONECT      C10    3 C09  N11  C15
CONECT      N11    3 C10  S12  C23
CONECT      S12    4 C07  N11  O13  O14
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      C15    4 C10  N21 H151 H152
CONECT      C16    4 C17  N21 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C15  C16  C20
CONECT      C22    3 C23  C27 H221
CONECT      C23    3 N11  C22  C24
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C22  C26  O28
CONECT      O28    2 C27 H281
CONECT      O29    1 S01
CONECT     H031    1 N03
CONECT     H032    1 N03
CONECT     H051    1 C05
CONECT     H091    1 C09
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 O28
END   
HET    INQ             48
HETSYN     INQ AL-6619, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, 
HETSYN   2 INQ 2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE]
HETNAM     INQ 6-[N-(3-HYDROXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THI
HETNAM   2 INQ ENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE
FORMUL      INQ    C17 H19 N3 O6 S3

RESIDUE   INR     34
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   C8
CONECT      C6     3 C1   C5   HC6
CONECT      N7     3 C1   C9   H7
CONECT      C3     3 C2   C4   HC3
CONECT      C8     3 C2   O10  C9
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C6   C4   HC5
CONECT      O10    1 C8
CONECT      C9     3 N7   C8   C11
CONECT      C11    3 C9   C12  C15
CONECT      C12    3 C11  O13  N14
CONECT      C15    3 C11  C16  C20
CONECT      O13    1 C12
CONECT      N14    3 C12  C16  H14
CONECT      C16    3 C15  N14  C17
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  S21
CONECT      C18    3 C19  C17  H18
CONECT      S21    4 C19  O24  O23  O22
CONECT      C17    3 C16  C18  H17
CONECT      O24    2 S21  H24
CONECT      O23    1 S21
CONECT      O22    1 S21
CONECT      HC6    1 C6
CONECT      H7     1 N7
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      H14    1 N14
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H24    1 O24
END   
HET    INR             34
HETSYN     INR INDIRUBIN-5-SULPHONATE
HETNAM     INR 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFON
HETNAM   2 INR IC ACID
FORMUL      INR    C16 H10 N2 O5 S1

RESIDUE   INS     24
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    INS             24
HETSYN     INS MYO-INOSITOL
HETNAM     INS 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE
FORMUL      INS    C6 H12 O6

RESIDUE   INT     66
CONECT      C1     4 C2   C3   N1   H1
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   HO1
CONECT      C3     4 C1   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C1   C11  HN1
CONECT      C10    4 C11  C12  N2   H10
CONECT      C11    3 N1   C10  O2
CONECT      O2     1 C11
CONECT      C12    4 C10  CG1  CG2  H12
CONECT      CG1    4 C12 HG11 HG12 HG13
CONECT      CG2    4 C12 HG21 HG22 HG23
CONECT      N2     3 C10  C19  HN2
CONECT      C19    3 N2   O4   C18
CONECT      O4     1 C19
CONECT      C18    4 C19  C20  N4   H18
CONECT      C20    4 C18 H201 H202 H203
CONECT      N4     3 C18  C31  HN4
CONECT      C31    3 N4   O8   O9
CONECT      O8     1 C31
CONECT      O9     2 C31  CA
CONECT      CA     4 O9   C    HA1  HA2
CONECT      C      3 CA   C13  C17
CONECT      C13    3 C    C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C    C16  H17
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN4    1 N4
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    INT             66
HETSYN     INT TL-3-093
HETNAM     INT [[PHENYLMETHYLOXY-CARBONYL]-ALANINYL]-VALINYL-[PHENYL-1
HETNAM   2 INT -HYDROXYPROP-2-YL]-AMINE
FORMUL      INT    C25 H33 N3 O5

RESIDUE   INU     63
CONECT      CA     3 CA2  CA6  CG1
CONECT      CA2    3 CA   OA2  OA3
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      CA4    3 OA3  CA5  CD1
CONECT      CA5    3 CA4  CA6  CD6
CONECT      CA6    3 CA   CA5  OA6
CONECT      OA6    2 CA6  HO6
CONECT      CB1    3 CB2  CB6  CG1
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  N
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CG1    4 CA   CB1  CG2  HG1
CONECT      CG2    4 CG1  CG3  CG4  HG2
CONECT      CG3    4 CG2  CG4 HG31 HG32
CONECT      CG4    4 CG2  CG3 HG41 HG42
CONECT      CD1    4 CA4  CD2 HD11 HD12
CONECT      CD2    4 CD1  CD3 HD21 HD22
CONECT      CD3    4 CD2  CD4 HD31 HD32
CONECT      CD4    4 CD3  CD5 HD41 HD42
CONECT      CD5    4 CD4  CD6 HD51 HD52
CONECT      CD6    4 CA5  CD5 HD61 HD62
CONECT      N      3 CB5  S    HN
CONECT      S      4 N    O1   O2   CE1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      CE1    3 S    CE2  CE6
CONECT      CE2    3 CE1  CE3  HE2
CONECT      CE3    3 CE2  CE4  HE3
CONECT      CE4    3 CE3  CE5  HE4
CONECT      CE5    3 CE4  CE6  HE5
CONECT      CE6    3 CE1  CE5  HE6
CONECT      HO6    1 OA6
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB6    1 CB6
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG41    1 CG4
CONECT     HG42    1 CG4
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT      HN     1 N
CONECT      HE2    1 CE2
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HE5    1 CE5
CONECT      HE6    1 CE6
END   
HET    INU             63
HETNAM     INU N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOO
HETNAM   2 INU CTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE
FORMUL      INU    C27 H29 N1 O5 S1

RESIDUE   INV     34
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H091
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HP21 HP22
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  F21
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT      F21    1 C18
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H091    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HP21    1 NP2
CONECT     HP22    1 NP2
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
END   
HET    INV             34
HETNAM     INV 4-(AMINOSULFONYL)-N-[(4-FLUOROPHENYL)METHYL]-BENZAMIDE
FORMUL      INV    C14 H13 F1 N2 O3 S1

RESIDUE   INW     34
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H091
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HP21 HP22
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  F22
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  F21
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT      F21    1 C18
CONECT      F22    1 C16
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H091    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HP21    1 NP2
CONECT     HP22    1 NP2
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
END   
HET    INW             34
HETNAM     INW 4-(AMINOSULFONYL)-N-[(2,4-DIFLUOROPHENYL)METHYL]-BENZAM
HETNAM   2 INW IDE
FORMUL      INW    C14 H12 F2 N2 O3 S1

RESIDUE   INX     80
CONECT      C1     3 C2   C6   O9
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   C27
CONECT      C7     4 C4   C8  HC71 HC72
CONECT      C8     4 C7   N10  C11  HC8
CONECT      O9     2 C1   C23
CONECT      N10    3 C8   C12 HN10
CONECT      C11    3 C8   N13  O14
CONECT      C12    3 N10  O20  C21
CONECT      N13    3 C11  C15 HN13
CONECT      O14    1 C11
CONECT      C15    4 N13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      O20    1 C12
CONECT      C21    4 C12  N22  C30 HC21
CONECT      N22    3 C21  C37 HN22
CONECT      C23    4 O9   C24 H231 H232
CONECT      C24    3 C23  O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24 HO26
CONECT      C27    3 C6   O28  O29
CONECT      O28    2 C27 HO28
CONECT      O29    1 C27
CONECT      C30    4 C21  C31 H301 H302
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33 HC32
CONECT      C33    3 C32  C34 HC33
CONECT      C34    3 C33  C35 HC34
CONECT      C35    3 C34  C36 HC35
CONECT      C36    3 C31  C35 HC36
CONECT      C37    3 N22  C38  O43
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    3 C39  O41  O42
CONECT      O41    2 C40 HO41
CONECT      O42    1 C40
CONECT      O43    1 C37
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT     HN10    1 N10
CONECT     HN13    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HC21    1 C21
CONECT     HN22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
xxCONECT     HO26    1 O26
xxCONECT     HO28    1 O28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     HC32    1 C32
CONECT     HC33    1 C33
CONECT     HC34    1 C34
CONECT     HC35    1 C35
CONECT     HC36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
xxCONECT     HO41    1 O41
END   
HET    INX             80
HETNAM     INX 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPAN
HETNAM   2 INX OYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMI
HETNAM   3 INX NO)PROPYL]BENZOIC ACID
FORMUL      INX    C30 H37 N3 O10

RESIDUE   INY     38
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2A  C2B
CONECT      C2A    3 C1   C3A  H2A
CONECT      C3A    3 C2A  C4   H3A
CONECT      C4     3 C3A  C3B  C5
CONECT      C3B    3 C4   C2B  H3B
CONECT      C2B    3 C1   C3B  H2B
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      N1     3 C5   C7   H99
CONECT      C7     3 N1   O1   C8
CONECT      O1     1 C7
CONECT      C8     4 C7   C9A  C9B  C17
CONECT      C9A    4 C8  CL15 CL16  C9B
CONECT     CL15    1 C9A
CONECT     CL16    1 C9A
CONECT      C9B    4 C8   C9A  C12  H9B
CONECT      C      4 C17  H1   H2   H3
CONECT      C17    4 C8   C   H171 H172
CONECT      C12    4 C9B H121 H122 H123
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H99    1 N1
CONECT      H9B    1 C9B
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    INY             38
HETNAM     INY CARPROPAMIDE
FORMUL      INY    C15 H18 Cl3 N1 O1

RESIDUE   INZ     72
CONECT      C1     3 O2   O3   C10
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      C4     3 C5   C9   O13
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C4   C8   HC9
CONECT      C10    4 C1   O13  C14 HC10
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    4 C11  N17  C18 HC12
CONECT      O13    2 C4   C10
CONECT      C14    3 C10  O15  O16
CONECT      O15    2 C14 HO15
CONECT      O16    1 C14
CONECT      N17    3 C12  C19 HN17
CONECT      C18    3 C12  N20  O21
CONECT      C19    3 N17  O27  N28
CONECT      N20    3 C18  C22 HN20
CONECT      O21    1 C18
CONECT      C22    4 N20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      O27    1 C19
CONECT      N28    3 C19  C29 HN28
CONECT      C29    4 N28  C30  C31 HC29
CONECT      C30    4 C29  C34 H301 H302
CONECT      C31    3 C29  O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31 HO33
CONECT      C34    3 C30  C35  C39
CONECT      C35    3 C34  C36 HC35
CONECT      C36    3 C35  C37 HC36
CONECT      C37    3 C36  C38 HC37
CONECT      C38    3 C37  C39 HC38
CONECT      C39    3 C34  C38 HC39
CONECT      HO2    1 O2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HC12    1 C12
xxCONECT     HO15    1 O15
CONECT     HN17    1 N17
CONECT     HN20    1 N20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HN28    1 N28
CONECT     HC29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
xxCONECT     HO33    1 O33
CONECT     HC35    1 C35
CONECT     HC36    1 C36
CONECT     HC37    1 C37
CONECT     HC38    1 C38
CONECT     HC39    1 C39
END   
HET    INZ             72
HETNAM     INZ 2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CAR
HETNAM   2 INZ BONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONI
HETNAM   3 INZ C ACID
FORMUL      INZ    C27 H33 N3 O9

RESIDUE   IOA     34
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H091
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HP21 HP22
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18  F22
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19  F21
CONECT      F21    1 C20
CONECT      F22    1 C17
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H091    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HP21    1 NP2
CONECT     HP22    1 NP2
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
END   
HET    IOA             34
HETNAM     IOA 4-(AMINOSULFONYL)-N-[(2,5-DIFLUOROPHENYL)METHYL]-BENZAM
HETNAM   2 IOA IDE
FORMUL      IOA    C14 H12 F2 N2 O3 S1

RESIDUE   IOB     16
CONECT      CG     3 CD2  CD1  CB
CONECT      CD2    3 CG   CE2  HD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CE1    3 CD1  CZ   I
CONECT      CZ     3 CE2  CE1  HZ
CONECT      I      1 CE1
CONECT      O      2 CB   H
CONECT      CB     4 CG   O    HB2  HB1
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H      1 O
CONECT      HB2    1 CB
CONECT      HB1    1 CB
END   
HET    IOB             16
HETNAM     IOB 3-IODO-BENZYL ALCOHOL
FORMUL      IOB    C7 H7 I1 O1

RESIDUE   IOC     34
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H091
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HP21 HP22
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  F22
CONECT      C17    3 C16  C18  F23
CONECT      C18    3 C17  C19  F21
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT      F21    1 C18
CONECT      F22    1 C16
CONECT      F23    1 C17
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H091    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HP21    1 NP2
CONECT     HP22    1 NP2
CONECT     H191    1 C19
CONECT     H201    1 C20
END   
HET    IOC             34
HETNAM     IOC 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-BEN
HETNAM   2 IOC ZAMIDE
FORMUL      IOC    C14 H11 F3 N2 O3 S1

RESIDUE   IOD      1
END   
HET    IOD              1
HETNAM     IOD IODIDE ION
FORMUL      IOD    I1 1-

RESIDUE   IOE     34
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H091
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HP21 HP22
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  F23
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  F22
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19  F21
CONECT      F21    1 C20
CONECT      F22    1 C18
CONECT      F23    1 C16
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H091    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HP21    1 NP2
CONECT     HP22    1 NP2
CONECT     H171    1 C17
CONECT     H191    1 C19
END   
HET    IOE             34
HETNAM     IOE 4-(AMINOSULFONYL)-N-[(2,4,6-TRIFLUOROPHENYL)METHYL]-BEN
HETNAM   2 IOE ZAMIDE
FORMUL      IOE    C14 H11 F3 N2 O3 S1

RESIDUE   IOF     34
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H091
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HP21 HP22
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18  F21
CONECT      C18    3 C17  C19  F22
CONECT      C19    3 C18  C20  F23
CONECT      C20    3 C15  C19 H201
CONECT      F21    1 C17
CONECT      F22    1 C18
CONECT      F23    1 C19
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H091    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HP21    1 NP2
CONECT     HP22    1 NP2
CONECT     H161    1 C16
CONECT     H201    1 C20
END   
HET    IOF             34
HETNAM     IOF 4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOROPHENYL)METHYL]-BEN
HETNAM   2 IOF ZAMIDE
FORMUL      IOF    C14 H11 F3 N2 O3 S1

RESIDUE   IOH     12
CONECT      CA     4 CB1  CB2  O    HA
CONECT      CB1    4 CA  HB11 HB12 HB13
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      O      2 CA   H
CONECT      HA     1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      H      1 O
END   
HET    IOH             12
HETNAM     IOH 2-PROPANOL, ISOPROPANOL
FORMUL      IOH    C3 H8 O1

RESIDUE   IOL     13
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   I1
CONECT      I1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    IOL             13
HETNAM     IOL 4-IODOPHENOL
FORMUL      IOL    C6 H5 I1 O1

RESIDUE   IOM     20
CONECT      NA     3 CA  HNA1 HNA2
CONECT      CA     4 NA   NB   NC   HCA
CONECT      NB     3 CA  HNB1 HNB2
CONECT      NC     3 CA   CB   CC
CONECT      CB     4 NC  HCB1 HCB2 HCB3
CONECT      CC     4 NC   CD  HCC1 HCC2
CONECT      CD     3 CC   O1   O2
CONECT      O1     1 CD
CONECT      O2     2 CD   HO2
CONECT     HNA1    1 NA
CONECT     HNA2    1 NA
CONECT      HCA    1 CA
CONECT     HNB1    1 NB
CONECT     HNB2    1 NB
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCB3    1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT      HO2    1 O2
END   
HET    IOM             20
HETNAM     IOM (DIAMINOMETHYL-METHYL-AMINO)-ACETIC ACID
FORMUL      IOM    C4 H11 N3 O2

RESIDUE   ION     39
CONECT      C1     4 C2   C12  H11  H12
CONECT      C2     4 C1   C3   C8   C9
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C2   C7   C10
CONECT      C9     4 C2   H91  H92  H93
CONECT      C10    3 C8   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C1   C11  C13 H121
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13 H151 H152
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    ION             39
HETSYN     ION 6-ISOPROPENYL-4,4A-DIMETHYL-1,2,3,4,4A,5,6,7-OCTAHYDRO-
HETSYN   2 ION NAPHTHALENE
HETNAM     ION ARISTOLOCHENE
FORMUL      ION    C15 H24

RESIDUE   IOP     25
CONECT      C1'    3 O1   O2   C2'
CONECT      O1     1 C1'
CONECT      O2     2 C1'  HO2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C3  H3'1 H3'2
CONECT      N1     3 C2   C7A  HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C3'  C2   C3A
CONECT      C3A    3 C3   C4   C7A
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 N1   C3A  C7
CONECT      HO2    1 O2
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    IOP             25
HETNAM     IOP INDOLYLPROPIONIC ACID
FORMUL      IOP    C11 H11 N1 O2

RESIDUE   IOS     21
CONECT      O1     2 C2   S
CONECT      N1     3 C1   C8   H1
CONECT      C1     3 N1   C2   HA
CONECT      C2     3 O1   C1   C3
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C3   C7
CONECT      S      4 O1   O2   O3   O4
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     2 S    HB
CONECT      H1     1 N1
CONECT      HA     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HB     1 O4
END   
HET    IOS             21
HETNAM     IOS 3-SULFOOXY-1H-INDOLE
FORMUL      IOS    C8 H7 N1 O4 S1

RESIDUE   IOT     66
CONECT      PA     4 O1A  O2A  O5'  OX2
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CX     4 CW   NX  HCX1 HCX2
CONECT      CW     3 CX   OX1  OX2
CONECT      OX1    1 CW
CONECT      OX2    2 PA   CW
CONECT      NX     3 CX   CA   HNX
CONECT      CA     4 NX   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    OX3
CONECT      O      1 C
CONECT      OX3    2 C    HX3
xxCONECT      HO2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT     HCX1    1 CX
CONECT     HCX2    1 CX
CONECT      HNX    1 NX
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HX3    1 OX3
END   
HET    IOT             66
HETNAM     IOT ARGININE-N-METHYLCARBONYL PHOSPHORIC ACID 5'-ADENOSINE 
HETNAM   2 IOT ESTER
FORMUL      IOT    C18 H28 N9 O10 P1

RESIDUE   IOY     23
CONECT      CG     3 CD1  CD2  CB
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  I1   CE2
CONECT      I1     1 CZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      N      3 CA   H    H2
CONECT      C      3 OXT  O    CA
CONECT      OXT    2 C    HO
CONECT      O      1 C
CONECT      CA     4 CB   N    C    HA
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HO     1 OXT
CONECT      HA     1 CA
END   
HET    IOY             23
HETSYN     IOY 4-IODOPHENYLALANINE
HETNAM     IOY P-IODO-D-PHENYLALANINE
FORMUL      IOY    C9 H10 I1 N1 O2

RESIDUE   IP1     45
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C7  H42A  H41
CONECT      C7     4 C4   C10  H72  H71
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H142 H141
CONECT      O15    1 C10
CONECT      C16    4 C12  S17  N29  H16
CONECT      S17    2 C16  C32
CONECT      O18    1 C13
CONECT      O19    2 C1   H19
CONECT      O20    1 C1
CONECT      N29    3 C13  C16  C30
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 S17  C30  C33  C37
CONECT      C33    4 C32 H333 H332 H331
CONECT      C37    4 C32 H373 H372 H371
CONECT      O42    2 C31  H42
CONECT      O43    1 C31
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT     H42A    1 C4
CONECT      H41    1 C4
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H142    1 N14
CONECT     H141    1 N14
CONECT      H16    1 C16
CONECT      H19    1 O19
CONECT      H30    1 C30
CONECT     H333    1 C33
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H373    1 C37
CONECT     H372    1 C37
CONECT     H371    1 C37
xxCONECT      H42    1 O42
END   
HET    IP1             45
HETNAM     IP1 ISOPENICILLIN N
FORMUL      IP1    C14 H21 N3 O6 S1

RESIDUE   IP2     34
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P4
CONECT      O5     2 C5   P5
CONECT      O6     2 C6   HO6
CONECT      P4     4 O4   O41  O42  O43
CONECT      O41    1 P4
CONECT      O42    2 P4  HO42
CONECT      O43    2 P4  HO43
CONECT      P5     4 O5   O51  O52  O53
CONECT      O51    1 P5
CONECT      O52    2 P5  HO52
CONECT      O53    2 P5  HO53
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO52    1 O52
xxCONECT     HO53    1 O53
END   
HET    IP2             34
HETNAM     IP2 D-MYO-INOSITOL-4,5-BISPHOSPHATE
FORMUL      IP2    C6 H14 O12 P2

RESIDUE   IP3     18
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      O1     2 C1   HO1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HO1    1 O1
END   
HET    IP3             18
HETNAM     IP3 1-HYDROXY-3-METHYLBUTANE
FORMUL      IP3    C5 H12 O1

RESIDUE   IP4     22
CONECT      N1     3 C2   C5   CM1
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 N1   C4   CM2  CM3
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      CM2    4 C5  HM21 HM22 HM23
CONECT      CM3    4 C5  HM31 HM32 HM33
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    IP4             22
HETNAM     IP4 1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE
FORMUL      IP4    C7 H13 N1 O1

RESIDUE   IP6     42
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C14  C17  C24
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  H21
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 C19  N22  C24
CONECT      C24    3 C16  C23  H24
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN22    1 N22
CONECT      H24    1 C24
END   
HET    IP6             42
HETNAM     IP6 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE
FORMUL      IP6    C20 H18 N4

RESIDUE   IP7     55
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C24
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  O16
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    3 C17  C19  N23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      C24    3 C12  C25  C32
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C31
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  H29
CONECT      N30    3 C29  C31 HN30
CONECT      C31    3 C27  N30  C32
CONECT      C32    3 C24  C31  H32
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HN30    1 N30
CONECT      H32    1 C32
END   
HET    IP7             55
HETNAM     IP7 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]P
HETNAM   2 IP7 YRIDINE-2,3-DIAMINE
FORMUL      IP7    C26 H23 N5 O1

RESIDUE   IPA     12
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO2    1 O2
END   
HET    IPA             12
HETNAM     IPA ISOPROPYL ALCOHOL
FORMUL      IPA    C3 H8 O1

RESIDUE   IPB     25
CONECT      C4     3 C5   C3   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   O
CONECT      C8     4 C4   C9   C10  H8
CONECT      C7     4 C1   H73  H72  H71
CONECT      O      2 C3   H
CONECT      C9     4 C8   H93  H92  H91
CONECT      C10    4 C8  H103 H102 H101
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H73    1 C7
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H      1 O
CONECT      H93    1 C9
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT     H101    1 C10
END   
HET    IPB             25
HETNAM     IPB 5-METHYL-2-(1-METHYLETHYL)PHENOL
FORMUL      IPB    C10 H14 O1

RESIDUE   IPC     48
CONECT      N1     3 C2   C5   C14
CONECT      C2     4 N1   C3   C4   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   H41  H42  H43
CONECT      C5     3 N1   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    3 N1   C15  C18
CONECT      C15    3 C14  S16  C19
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C18  C22
CONECT      C18    3 C14  C17  H18
CONECT      C19    3 C15  O20  O21
CONECT      O20    2 C19  H20
CONECT      O21    1 C19
CONECT      C22    3 C17  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H18    1 C18
xxCONECT      H20    1 O20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    IPC             48
HETNAM     IPC 3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2
HETNAM   2 IPC -CARBOXYLIC ACID
FORMUL      IPC    C22 H21 N1 O3 S1

RESIDUE   IPD     27
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      P1     4 O1   O7   O8   O9
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      O7     1 P1
CONECT      O8     1 P1
CONECT      O9     1 P1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    IPD             27
HETNAM     IPD D-MYO-INOSITOL-1-PHOSPHATE
FORMUL      IPD    C6 H11 O9 P1 2-

RESIDUE   IPE     26
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   PA
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   H41  H42
CONECT      C5     4 C3   H51  H52  H53
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
xxCONECT      H3B    1 O3B
END   
HET    IPE             26
HETSYN     IPE ISOPENTENYL PYROPHOSPHATE
HETNAM     IPE 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE
FORMUL      IPE    C5 H12 O7 P2

RESIDUE   IPF    130
CONECT      C1     3 O1   C2   N1
CONECT      O1     1 C1
CONECT      C2     4 C1   H21 H22A H23A
CONECT      N1     3 C1   C3   HN1
CONECT      C3     4 N1   C4   C13  H3
CONECT      C4     4 C3   C5  H41A  H42
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   N2   H6
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   C8   C12
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C3   O13  N3
CONECT      O13    1 C13
CONECT      N3     3 C13  C14  HN3
CONECT      C14    4 N3   C15  C18  H14
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    3 C14  O18  N4
CONECT      O18    1 C18
CONECT      N4     3 C18  C19  HN4
CONECT      C19    4 N4   C20  C27  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C19  O27  C32  H1
CONECT      O27    2 C27  H27
CONECT      N5     3 C28  C31  C37
CONECT      C28    4 N5   C29  C32  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 N5   C30 H311 H312
CONECT      C32    4 C27  C28  O32  H32
CONECT      O32    2 C32  H2
CONECT      N6     3 C33  C48  HN6
CONECT      C33    4 N6   C34  C37  H33
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      C37    3 N5   C33  O37
CONECT      O37    1 C37
CONECT      N7     3 C38  C49  HN7
CONECT      C38    4 N7   C39  C48  H38
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    3 C39  C41  C43
CONECT      C41    3 C40  N8   H41
CONECT      N8     3 C41  C42  HN8
CONECT      C42    3 N8   C43  C47
CONECT      C43    3 C40  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  H47
CONECT      C48    3 N6   C38  O48
CONECT      O48    1 C48
CONECT      C49    3 N7   O49  C50
CONECT      O49    1 C49
CONECT      C50    4 C49 H501 H502 H503
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT     H23A    1 C2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HN3    1 N3
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      HN4    1 N4
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H1     1 C27
CONECT      H27    1 O27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT      H2     1 O32
CONECT      HN6    1 N6
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      HN7    1 N7
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H41    1 C41
CONECT      HN8    1 N8
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
END   
HET    IPF            130
HETNAM     IPF N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL)
HETNAM   2 IPF PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMID
HETNAM   3 IPF E
FORMUL      IPF    C50 H64 N8 O8

RESIDUE   IPG     19
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     4 N    CG1  CG2  HCN
CONECT      CG1    4 CN  HG11 HG12 HG13
CONECT      CG2    4 CN  HG21 HG22 HG23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HCN    1 CN
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    IPG             19
HETNAM     IPG N-ISOPROPYL GLYCINE
FORMUL      IPG    C5 H11 N1 O2

RESIDUE   IPH     13
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
END   
HET    IPH             13
HETNAM     IPH PHENOL
FORMUL      IPH    C6 H6 O1

RESIDUE   IPL     31
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C9   C3'
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C1'    4 C2'  O4P H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C3   C2' H3'1 H3'2
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 C1'  P
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    IPL             31
HETNAM     IPL INDOLE-3-PROPANOL PHOSPHATE
FORMUL      IPL    C11 H14 N1 O4 P1

RESIDUE   IPM     24
CONECT      C1     3 C2   O2   O3
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     3 C3   O4   O5
CONECT      C5     4 C3   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      O1     2 C2   HO1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      O4     1 C4
CONECT      O5     2 C4   HO5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO5    1 O5
END   
HET    IPM             24
HETNAM     IPM 3-ISOPROPYLMALIC ACID
FORMUL      IPM    C7 H12 O5

RESIDUE   IPN     34
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  O2'
CONECT      O1'    1 C'
CONECT      O2'    2 C'  HO2'
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    4 C2' H1'1 H1'2 H1'3
CONECT      N1     3 C8'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   I5
CONECT      I5     1 C5
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO2'    1 O2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H1'3    1 N1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
END   
HET    IPN             34
HETNAM     IPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-5-IODOURACIL
FORMUL      IPN    C10 H14 I1 N4 O5 1+

RESIDUE   IPO     25
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   I4   C5
CONECT      I4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2' HN21 HN22
CONECT      C3'    3 C2'  O3'  N4'
CONECT      O3'    1 C3'
CONECT      N4'    3 C3'  O4'  HN4
CONECT      O4'    2 N4'  HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT      HN4    1 N4'
CONECT      HO4    1 O4'
END   
HET    IPO             25
HETNAM     IPO PARA-IODO-D-PHENYLALANINE HYDROXAMIC ACID
FORMUL      IPO    C9 H11 I1 N2 O2

RESIDUE   IPP     26
CONECT      P      4 O1P  O2P  C    H
CONECT      O1P    2 P   HOP1
CONECT      O2P    1 P
CONECT      C      4 P    N    H1   H2
CONECT      N      3 C    C1   HN
CONECT      C1     3 N    O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C1'  H21  H22
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  I    C5'
CONECT      I      1 C4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H      1 P
xxCONECT     HOP1    1 O1P
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HN     1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    IPP             26
HETNAM     IPP (P-IODOPHENYLACETYLAMINO)METHYLPHOSPHINIC ACID
FORMUL      IPP    C9 H11 I1 N1 O3 P1

RESIDUE   IPR     28
CONECT      P11    4 O14  O12  O13  O10
CONECT      O14    2 P11  H14
CONECT      O12    2 P11  H12
CONECT      O13    1 P11
CONECT      O10    2 P11  P7
CONECT      P7     4 O10  O8   O9   O6
CONECT      O8     2 P7   HO8
CONECT      O9     1 P7
CONECT      O6     2 P7   C5
CONECT      C5     4 O6   C4  HC51 HC52
CONECT      C4     4 C5   C2  HC41 HC42
CONECT      C2     4 C4   C1   C3   HC2
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C3     4 C2  HC31 HC32 HC33
xxCONECT      H14    1 O14
xxCONECT      H12    1 O12
xxCONECT      HO8    1 O8
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC2    1 C2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
END   
HET    IPR             28
HETNAM     IPR ISOPENTYL PYROPHOSPHATE
FORMUL      IPR    C5 H14 O7 P2

RESIDUE   IPS      6
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     1 P
CONECT      O2     1 P
CONECT      O3     1 P
CONECT      O4     2 P    HO4
xxCONECT      HO4    1 O4
END   
HET    IPS              6
HETNAM     IPS INORGANIC PHOSPHATE GROUP
FORMUL      IPS    H1 O4 P1 2-

RESIDUE   IPT     33
CONECT      C1     4 C2   O5   S1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      S1     2 C1   C1'
CONECT      C1'    4 S1   C2'  C3'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    IPT             33
HETSYN     IPT 1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE
HETNAM     IPT ISOPROPYL-1-BETA-D-THIOGALACTOSIDE
FORMUL      IPT    C9 H18 O5 S1

RESIDUE   IPU     17
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   S    H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C      3 S    N1   N2
CONECT      S      2 C2   C
CONECT      N1     2 C    HN1
CONECT      N2     3 C   HN21 HN22
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    IPU             17
HETNAM     IPU S-ISOPROPYL-ISOTHIOUREA
FORMUL      IPU    C4 H10 N2 S1

RESIDUE   IPY     89
CONECT      C      3 C2   C32  N8
CONECT      C1     3 C6   C10  H1
CONECT      C2     3 C    N    H2
CONECT      C3     4 N    H31 H32A  H33
CONECT      C4     3 C5   C32  N
CONECT      C5     3 C4   O1   N1
CONECT      C6     3 C1   C8   N1
CONECT      C8     3 C6   N3   H8
CONECT      C9     4 N3   H91  H92  H93
CONECT      C10    3 C1   C11  N3
CONECT      C11    3 C10  O2   N4
CONECT      C12    3 C13  C14  N4
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C12  N5   H14
CONECT      C15    4 N5  H151 H152 H153
CONECT      C16    3 C13  C23  N5
CONECT      C18    4 C19  N6  H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N7  H201 H202
CONECT      C21    4 N7  H211 H212 H213
CONECT      C22    4 N7  H221 H222 H223
CONECT      C23    3 C16  O3   N11
CONECT      C24    3 C25  O4   N8
CONECT      C25    3 C24  N9   N10
CONECT      C26    3 C27  N10  H26
CONECT      C27    3 C26  N9   H27
CONECT      C28    4 N9  H281 H282 H283
CONECT      C29    4 C30  N11 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O5   N6
CONECT      C32    3 C    C4   H32
CONECT      O1     1 C5
CONECT      O2     1 C11
CONECT      O3     1 C23
CONECT      O4     1 C24
CONECT      O5     1 C31
CONECT      N      3 C2   C3   C4
CONECT      N1     3 C5   C6   HN1
CONECT      N3     3 C8   C9   C10
CONECT      N4     3 C11  C12  HN4
CONECT      N5     3 C14  C15  C16
CONECT      N6     3 C18  C31  HN6
CONECT      N7     4 C20  C21  C22  HN7
CONECT      N8     3 C    C24  HN8
CONECT      N9     3 C25  C27  C28
CONECT      N10    2 C25  C26
CONECT      N11    3 C23  C29  H11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 C32
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      HN8    1 N8
CONECT      H11    1 N11
END   
HET    IPY             89
HETSYN     IPY IMIDAZOLE-PYRROLE-PYRROLE-PYRROLE-BETA ALANINE-DIMETHYL
HETSYN   2 IPY AMINO PROPYLAMIDE
HETNAM     IPY IMIDAZOLE-PYRROLE POLYAMIDE
FORMUL      IPY    C31 H42 N11 O5 1+

RESIDUE   IPZ     23
CONECT      C9     4 C8   H91  H92  H93
CONECT      C8     4 C9   C10  C2   H8
CONECT      C10    4 C8  H101 H102 H103
CONECT      C2     3 C8   N1   C3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   N4   H5
CONECT      N4     2 C5   C3
CONECT      C3     3 C2   N4   O7
CONECT      O7     2 C3   C11
CONECT      C11    4 O7  H111 H112 H113
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    IPZ             23
HETSYN     IPZ 2-METHOXY-3-ISOPROPYLPYRAZINE
HETNAM     IPZ 2-ISOPROPYL-3-METHOXYPYRAZINE
FORMUL      IPZ    C8 H12 N2 O1

RESIDUE   IQA     34
CONECT      O21    2 C20  H21
CONECT      C20    3 O21  O22  C18
CONECT      O22    1 C20
CONECT      C18    4 C20  C5  H181 H182
CONECT      C5     3 C18  C8   C6
CONECT      C8     3 C5   N11  N9
CONECT      N11    3 C8   C10  H11
CONECT      C10    3 N11  O19  C12
CONECT      O19    1 C10
CONECT      C12    3 C10  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  N9
CONECT      N9     3 C8   C13  C7
CONECT      C7     3 N9   C6   C3
CONECT      C6     3 C5   C7   C4
CONECT      C4     3 C6   C1   H4
CONECT      C1     3 C4   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C7   C2   H3
CONECT      H21    1 O21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H11    1 N11
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    IQA             34
HETNAM     IQA (5-OXO-5,6-DIHYDRO-INDOLO[1,2-A]QUINAZOLIN-7-YL)-ACETIC
HETNAM   2 IQA  ACID
FORMUL      IQA    C17 H12 N2 O3

RESIDUE   IQB     47
CONECT      C1     3 C2   C10  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N7   H6
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      S      4 C1   O1   O2   N1'
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1'    3 S    C2'  HN1
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N4' H3'1 H3'2
CONECT      N4'    3 C3'  C5'  HN4
CONECT      C5'    4 N4'  C6' H5'1 H5'2
CONECT      C6'    3 C5'  C7'  H6'
CONECT      C7'    3 C6'  C1'  H7'
CONECT      C1'    3 C7'  C2B  C6B
CONECT      C2B    3 C1'  C3B  H2'
CONECT      C3B    3 C2B  C4'  H3'
CONECT      C4'    3 C3B BR4'  C5B
CONECT     BR4'    1 C4'
CONECT      C5B    3 C4'  C6B  H5'
CONECT      C6B    3 C1'  C5B  H6B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      HN4    1 N4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H2'    1 C2B
CONECT      H3'    1 C3B
CONECT      H5'    1 C5B
CONECT      H6B    1 C6B
END   
HET    IQB             47
HETSYN     IQB H-89
HETNAM     IQB N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFON
HETNAM   2 IQB AMIDE
FORMUL      IQB    C20 H20 Br1 N3 O2 S1

RESIDUE   IQP     37
CONECT      C1     3 C2   C10  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N7   H6
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      S      4 C1   O1   O2   N1'
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1'    3 S    C2'  C6'
CONECT      C2'    4 N1'  CM2  C3'  H2'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      C3'    4 C2'  N4' H3'1 H3'2
CONECT      N4'    3 C3'  C5'  HN4
CONECT      C5'    4 N4'  C6' H5'1 H5'2
CONECT      C6'    4 N1'  C5' H6'1 H6'2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H2'    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      HN4    1 N4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
END   
HET    IQP             37
HETSYN     IQP H-7
HETNAM     IQP 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE
FORMUL      IQP    C14 H17 N3 O2 S1

RESIDUE   IQS     33
CONECT      C1     3 C2   C10  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N7   H6
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      S      4 C1   O1   O2   N1'
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1'    3 S    C2'  HN1
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N4' H3'1 H3'2
CONECT      N4'    3 C3'  C5'  HN4
CONECT      C5'    4 N4' H5'1 H5'2 H5'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      HN4    1 N4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    IQS             33
HETSYN     IQS H-8
HETNAM     IQS N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE
FORMUL      IQS    C12 H15 N3 O2 S1

RESIDUE   IQU     30
CONECT      C1     3 C2   C10  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N7   H6
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      S      4 C1   O1   O2   N1'
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1'    3 S    C2'  H1'
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N4' H3'1 H3'2
CONECT      N4'    3 C3' H4'1 H4'2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H1'    1 N1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    IQU             30
HETNAM     IQU N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE
FORMUL      IQU    C11 H13 N3 O2 S1

RESIDUE   IQZ     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C2   C8   HN7
CONECT      C8     4 N7   C9   C10  H8
CONECT      C9     4 C3   C8   C13  H9
CONECT      C10    4 C8   N11  C16  H10
CONECT      N11    3 C10  C12  C19
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    3 C9   C12  O29
CONECT      C16    4 C10  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 N11  C18 H191 H192
CONECT      O29    1 C13
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    IQZ             36
HETNAM     IQZ (7AS,12AR,12BS)-1,2,3,4,7A,12,12A,12B-OCTAHYDROINDOLO[2
HETNAM   2 IQZ ,3-A]QUINOLIZIN-7(6H)-ONE
FORMUL      IQZ    C15 H18 N2 O1

RESIDUE    IR      1
END   
HET    IR               1
HETNAM     IR  IRIDIUM ION
FORMUL      IR     Ir1 4+

RESIDUE   IR3      1
END   
HET    IR3              1
HETNAM     IR3 IRIDIUM (III) ION
FORMUL      IR3    Ir1 3+

RESIDUE   IRE     55
CONECT      CAO    4 CAL  NBE HAO1 HAO2
CONECT      CAL    4 CAO  OAU HAL1 HAL2
CONECT      OAU    2 CAL  CAM
CONECT      CAM    4 OAU  CAP HAM1 HAM2
CONECT      CAP    4 CAM  NBE HAP1 HAP2
CONECT      NBE    3 CAO  CAP  CAN
CONECT      CAN    4 NBE  CAJ HAN1 HAN2
CONECT      CAJ    4 CAN  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  OAV HAK1 HAK2
CONECT      OAV    2 CAK  CBA
CONECT      CBA    3 OAV  CAZ  CAI
CONECT      CAZ    3 CBA  CAH  OAT
CONECT      CAH    3 CAZ  C4   HAH
CONECT      OAT    2 CAZ  CAA
CONECT      CAA    4 OAT HAA1 HAA2 HAA3
CONECT      CAI    3 CBA  C5   HAI
CONECT      C5     3 CAI  C4   C6
CONECT      C4     3 CAH  C5   N3
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAS
CONECT      NAS    2 C6   CAY
CONECT      CAY    3 NAS  CAG  CAE
CONECT      CAG    3 CAY  CAX  HAG
CONECT      CAX    3 CAG  CL   CAW
CONECT      CL     1 CAX
CONECT      CAW    3 CAX  FAB  CAD
CONECT      FAB    1 CAW
CONECT      CAD    3 CAW  CAE  HAD
CONECT      CAE    3 CAY  CAD  HAE
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAH    1 CAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAI    1 CAI
CONECT      H3     1 N3
CONECT      H2     1 C2
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
END   
HET    IRE             55
HETNAM     IRE 3-CHLORO-4-FLUORO-N-[(4Z)-7-METHOXY-6-(3-MORPHOLIN-4-YL
HETNAM   2 IRE PROPOXY)QUINAZOLIN-4(1H)-YLIDENE]ANILINE
FORMUL      IRE    C22 H24 Cl1 F1 N4 O3

RESIDUE   IRF     44
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C9   I8
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  HC
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      I8     1 C8
CONECT      O5'    2 C5'  H5'
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT      HC     1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
END   
HET    IRF             44
HETSYN     IRF 8-IODO-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)
HETNAM     IRF 1-DEOXY-1-(8-IODO-7-METHYL-2,4-DIOXO-3,4-DIHYDROBENZO[G
HETNAM   2 IRF ]PTERIDIN-10(2H)-YL)-D-RIBITOL
FORMUL      IRF    C16 H17 I1 N4 O6

RESIDUE   IRI     25
CONECT      N1     4 IR  HN11 HN12 HN13
CONECT      N2     4 IR  HN21 HN22 HN23
CONECT      N3     4 IR  HN31 HN32 HN33
CONECT      N4     4 IR  HN41 HN42 HN43
CONECT      N5     4 IR  HN51 HN52 HN53
CONECT      N6     4 IR  HN61 HN62 HN63
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN23    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN53    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HN63    1 N6
END   
HET    IRI             25
HETNAM     IRI IRIDIUM HEXAMMINE ION
FORMUL      IRI    H18 Ir1 N6 3+

RESIDUE   IRP     38
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    HO1
CONECT      O2P    2 P    HO2
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    3 C4'  C1' HN'4
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N4'  C2'  C9   H1'
CONECT      C9     3 C1'  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   H7
CONECT      C4     3 C9   N3   C5
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C4   C2
CONECT      C5     3 N7   C4   C6
xxCONECT      HO1    1 O1P
xxCONECT      HO2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HN'4    1 N4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H1     1 N1
CONECT      H2     1 C2
END   
HET    IRP             38
HETNAM     IRP (1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DIDEOXY-1,4-IMINO-D-R
HETNAM   2 IRP IBITOL-5-PHOSPHATE
FORMUL      IRP    C11 H15 N4 O7 P1

RESIDUE   IS2     27
CONECT      C1     3 C2   C6   C18
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N11    3 C4   C12  H11
CONECT      C12    3 N11  O13  P14
CONECT      O13    1 C12
CONECT      P14    4 C12  O15  O16  O17
CONECT      O15    2 P14  H15
CONECT      O16    2 P14  H16
CONECT      O17    1 P14
CONECT      C18    4 C1   C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 N11
xxCONECT      H15    1 O15
xxCONECT      H16    1 O16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    IS2             27
HETSYN     IS2 ISO24
HETNAM     IS2 [(4-ETHYLPHENYL)AMINO]CARBONYLPHOSPHONIC ACID
FORMUL      IS2    C9 H12 N1 O4 P1

RESIDUE   ISA     22
CONECT      I      1 CZ
CONECT      CZ     3 I    CE1  CE2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  C4
CONECT      C4     4 CG   C3   H41  H42
CONECT      C3     4 C4   S3   C2   H3
CONECT      S3     2 C3   HS3
CONECT      C2     3 C3   O3   O2
CONECT      O3     1 C2
CONECT      O2     2 C2   HO2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HS3    1 S3
CONECT      HO2    1 O2
END   
HET    ISA             22
HETSYN     ISA PD150606
HETNAM     ISA 3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID
FORMUL      ISA    C9 H9 I1 O2 S1

RESIDUE   ISB     14
CONECT      CA     4 C    CB1  CB2  HCA
CONECT      C      3 CA   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      CB1    4 CA  HB11 HB12 HB13
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      HCA    1 CA
CONECT      HO2    1 O2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
END   
HET    ISB             14
HETNAM     ISB ISOBUTYRIC ACID
FORMUL      ISB    C4 H8 O2

RESIDUE   ISC     26
CONECT      C1     4 C2   C6   C    H1
CONECT      C2     4 C1   O3   C3   H2
CONECT      O3     2 C2   HO3
CONECT      C3     3 C2   C4   O3'
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   O2   O1
CONECT      O2     2 C    HO2
CONECT      O1     1 C
CONECT      C1'    3 O1'  O2'  C2'
CONECT      O1'    1 C1'
CONECT      O2'    2 C1'  H2'
CONECT      C2'    3 C1'  O3'  C3'
CONECT      O3'    2 C3   C2'
CONECT      C3'    3 C2' H3'1 H3'2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      H2'    1 O2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    ISC             26
HETSYN     ISC ISOCHORISMIC ACID
HETNAM     ISC ISOCHORISMATE
FORMUL      ISC    C10 H10 O6

RESIDUE   ISD     20
CONECT      O6     1 C5
CONECT      C5     3 O6   C4   O1
CONECT      C4     3 C5   O8   C3
CONECT      O8     2 C4   HO8
CONECT      C3     3 C4   O7   C2
CONECT      O7     2 C3   HO7
CONECT      O1     2 C5   C2
CONECT      C2     4 C3   O1   C9   H2
CONECT      C9     4 C2   O11  C13  H9
CONECT      O11    2 C9  HO11
CONECT      C13    4 C9   O14 H131 H132
CONECT      O14    2 C13 HO14
CONECT      HO8    1 O8
CONECT      HO7    1 O7
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT     HO11    1 O11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HO14    1 O14
END   
HET    ISD             20
HETSYN     ISD ISOASCORBIC ACID
HETNAM     ISD (5R)-5-[(1R)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYFURAN-2(5
HETNAM   2 ISD H)-ONE
FORMUL      ISD    C6 H8 O6

RESIDUE   ISF     30
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 S1   C4   I1
CONECT      I1     1 C5
CONECT      C6     3 C2   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C11  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    3 C14  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  HO8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
xxCONECT      HO8    1 O18
END   
HET    ISF             30
HETNAM     ISF P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID
FORMUL      ISF    C14 H11 I1 O3 S1

RESIDUE   ISN     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      N1     3 C6   C10  H1
CONECT      C6     3 C1   C5   N1
CONECT      C7     3 C1   C10  O8
CONECT      C10    3 N1   C7   O11
CONECT      O8     1 C7
CONECT      O11    1 C10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 N1
END   
HET    ISN             16
HETNAM     ISN ISATIN
FORMUL      ISN    C8 H5 N1 O2

RESIDUE   ISO     23
CONECT      C1     3 N1   C2   C6
CONECT      N1     3 C1  HN11 HN12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C1'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C4   C2'  C3'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    ISO             23
HETNAM     ISO PARA-ISOPROPYLANILINE
FORMUL      ISO    C9 H13 N1

RESIDUE   ISP     17
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   O1P  H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    2 C2   P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    1 P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    ISP             17
HETNAM     ISP PHOSPHORYLISOPROPANE
FORMUL      ISP    C3 H9 O4 P1

RESIDUE   ISQ     17
CONECT      C1     3 N2   C8A  H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    ISQ             17
HETNAM     ISQ ISOQUINOLINE
FORMUL      ISQ    C9 H7 N1

RESIDUE   IST     29
CONECT      C2     4 C5   H21  H23  H22
CONECT      C5     4 C2   C8   H51  H52
CONECT      C8     4 C5   C10  CA1  H8
CONECT      C10    4 C8  H101 H102 H103
CONECT      CA1    4 C8   C16  N11  HA1
CONECT      C16    4 CA1  O18  CA2  H16
CONECT      O18    2 C16  H18
CONECT      CA2    4 C16  C23 HA21 HA22
CONECT      C23    3 CA2  O24  O25
CONECT      O24    2 C23  H24
CONECT      O25    1 C23
CONECT      N11    3 CA1  H11  H12
CONECT      H21    1 C2
CONECT      H23    1 C2
CONECT      H22    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HA1    1 CA1
CONECT      H16    1 C16
CONECT      H18    1 O18
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
xxCONECT      H24    1 O24
CONECT      H11    1 N11
CONECT      H12    1 N11
END   
HET    IST             29
HETNAM     IST ISOSTATINE
FORMUL      IST    C8 H17 N1 O3

RESIDUE   ISU     14
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     4 C1   SE  HC21 HC22
CONECT      SE     2 C2   C3
CONECT      C3     3 SE   N1   N2
CONECT      N1     3 C3  HN11 HN12
CONECT      N2     2 C3   HN2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
END   
HET    ISU             14
HETNAM     ISU SE-ETHYL-ISOSELENOUREA
FORMUL      ISU    C3 H8 N2 Se1

RESIDUE   ISX     44
CONECT      O6     2 C6   H6
CONECT      C5     4 N5   C4  H5C1 H5C2
CONECT      N5     3 C5   C1   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1A
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HA
CONECT      C2     4 C3   C1   C6   H2
CONECT      C1     4 N5   C2  H1C1 H1C2
CONECT      C1A    4 O4   C2A  O5A  H1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A  HB
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A  HC
CONECT      C4A    4 C3A  O4A  C5A  H4A
CONECT      O4A    2 C4A  HD
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6     4 O6   C2  H6C1 H6C2
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O6A    2 C6A  H6A
CONECT      O5A    2 C1A  C5A
CONECT      H6     1 O6
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H5     1 N5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H2     1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      HB     1 O2A
CONECT      H3A    1 C3A
CONECT      HC     1 O3A
CONECT      H4A    1 C4A
CONECT      HD     1 O4A
CONECT      H5A    1 C5A
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H6A    1 O6A
END   
HET    ISX             44
HETNAM     ISX GLUCOSE BETA-1,3-ISOFAGAMINE
FORMUL      ISX    C12 H23 N1 O8

RESIDUE   ISZ     15
CONECT      C2     3 C4   C1   H2
CONECT      C4     3 C2   N1   H4
CONECT      N1     2 C4   C5
CONECT      C5     3 N1   C3   H5
CONECT      C3     3 C5   C1   H3
CONECT      C1     3 C2   C3   C6
CONECT      C6     3 C1   O1   N2
CONECT      O1     1 C6
CONECT      N2     2 C6   N3
CONECT      N3     2 N2   HN1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      HN1    1 N3
END   
HET    ISZ             15
HETSYN     ISZ ISONIAZID; TUBAZID; RIMITSID; ISONICOTINYLHYDRAZINE; LA
HETSYN   2 ISZ NIZID; NYDRAZID
HETNAM     ISZ 4-(DIAZENYLCARBONYL)PYRIDINE
FORMUL      ISZ    C6 H5 N3 O1

RESIDUE   ITA     38
CONECT      C1     3 C2   C6   C26
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C17
CONECT      C8     3 C7   N9   O27
CONECT      N9     3 C8   C10  S14
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    3 C10  O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H13
CONECT      S14    4 N9   O15  O16  C17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      C17    3 C7   S14  C18
CONECT      C18    3 C17  C19  C26
CONECT      C19    3 C18  O20  O25
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  H24
CONECT      O25    1 C19
CONECT      C26    3 C1   C18  H26
CONECT      O27    1 C8
xxCONECT      H24    1 O24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H26    1 C26
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT      H13    1 O13
END   
HET    ITA             38
HETSYN     ITA 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[ 1,2-D]
HETSYN   2 ITA ISOTHIAZOLE-4-CARBOXYLIC ACID CARBOXYMETHYL ESTER
HETNAM     ITA {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[
HETNAM   2 ITA 1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID
FORMUL      ITA    C16 H11 N1 O9 S1

RESIDUE   ITB     32
CONECT      C1     3 C10  C6   C2
CONECT      C10    3 C1   C14  C9
CONECT      C14    3 C10  O19  N15
CONECT      O19    1 C14
CONECT      N15    3 C14  C20  S16
CONECT      C20    4 N15  C21 H201 H202
CONECT      C21    3 C20  O23  O22
CONECT      O23    2 C21 HO23
CONECT      O22    1 C21
CONECT      S16    4 N15  O18  O17  C9
CONECT      O18    1 S16
CONECT      O17    1 S16
CONECT      C9     3 C10  S16  C8
CONECT      C8     3 C9   C11  C7
CONECT      C11    3 C8   O13  O12
CONECT      O13    1 C11
CONECT      O12    2 C11 HO12
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C1   C7   C5
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT     H201    1 C20
CONECT     H202    1 C20
xxCONECT     HO23    1 O23
xxCONECT     HO12    1 O12
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    ITB             32
HETSYN     ITB 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[1,2-D]I
HETSYN   2 ITB SOTHIAZOLE-4-CARBOXYLIC ACID
HETNAM     ITB 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHI
HETNAM   2 ITB AZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE
FORMUL      ITB    C14 H9 N1 O7 S1

RESIDUE   ITM     21
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   O7   C3   H2
CONECT      O7     2 C2   MG
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      C6     3 C3   O5   O6
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      MG     1 O7
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    ITM             21
HETNAM     ITM ISOCITRIC ACID-MAGNESIUM COMPLEX
FORMUL      ITM    C6 H7 Mg1 O7

RESIDUE   ITP     34
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   P3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   OP1  OP2  OP3
CONECT      OP1    2 P1   HP1
CONECT      OP2    2 P1   HP2
CONECT      OP3    1 P1
CONECT      P3     4 O3   O10  O11  O12
CONECT      O10    2 P3   H10
CONECT      O11    1 P3
CONECT      O12    2 P3   H12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      HO6    1 O6
xxCONECT      HP1    1 OP1
xxCONECT      HP2    1 OP2
xxCONECT      H10    1 O10
xxCONECT      H12    1 O12
END   
HET    ITP             34
HETSYN     ITP INOSITOL 1,3-BISPHOSPHATE
HETNAM     ITP PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOO
HETNAM   2 ITP XY-CYCLOHEXYL) ESTER
FORMUL      ITP    C6 H14 O12 P2

RESIDUE   ITR     25
CONECT      N      2 CA   HN
CONECT      CA     3 N    CB   C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
CONECT      HXT    1 OXT
END   
HET    ITR             25
HETNAM     ITR IMINO-TRYPTOPHAN
FORMUL      ITR    C11 H10 N2 O2

RESIDUE   ITS     44
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   P3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   P5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   OP1  OP2  OP3
CONECT      OP1    1 P1
CONECT      OP2    2 P1   HO2
CONECT      OP3    2 P1   HO3
CONECT      P3     4 O3   O10  O11  O12
CONECT      O10    1 P3
CONECT      O11    2 P3   HOB
CONECT      O12    2 P3   HOC
CONECT      P4     4 O4   OP4  OP5  OP6
CONECT      OP4    2 P4   HO4
CONECT      OP5    2 P4   HO5
CONECT      OP6    1 P4
CONECT      P5     4 O5   OP7  OP8  OP9
CONECT      OP7    2 P5   HO7
CONECT      OP8    2 P5   HO8
CONECT      OP9    1 P5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO     1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
xxCONECT      HOB    1 O11
xxCONECT      HOC    1 O12
xxCONECT      HO4    1 OP4
xxCONECT      HO5    1 OP5
xxCONECT      HO7    1 OP7
xxCONECT      HO8    1 OP8
END   
HET    ITS             44
HETNAM     ITS INOSITOL 1,3,4,5-TETRAKISPHOSPHATE
FORMUL      ITS    C6 H16 O18 P4

RESIDUE   ITT     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H2G
CONECT      O3G    2 PG   H3G
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H3
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     2 C6   HO6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT      H2G    1 O2G
xxCONECT      H3G    1 O3G
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HO6    1 O6
CONECT      H2     1 C2
END   
HET    ITT             46
HETSYN     ITT INOSINE TRIPHOSPHATE
HETNAM     ITT INOSINE 5'-TRIPHOSPHATE
FORMUL      ITT    C10 H15 N4 O14 P3

RESIDUE   ITU     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   S    H21  H22
CONECT      S      2 C2   C3
CONECT      C3     3 S    N1   N2
CONECT      N1     3 C3  HN11 HN12
CONECT      N2     2 C3   HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
END   
HET    ITU             14
HETNAM     ITU ETHYLISOTHIOUREA
FORMUL      ITU    C3 H8 N2 S1

RESIDUE    IU     34
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   I5
CONECT      C6     3 N1   C5   H6
CONECT      I5     1 C5
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H6     1 C6
END   
HET    IU              34
HETNAM     IU  5-IODOURIDINE-5'-MONOPHOSPHATE
FORMUL      IU     C9 H12 I1 N2 O9 P1

RESIDUE   IU5     68
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20 H171
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      O1A    2 C7  HOA1
CONECT      O1B    2 C3  HOB1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C20    4 C17  C21  C22 H201
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  O4   O4A
CONECT      C3     4 O1B  C2   C4  HC31
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      O4     1 C24
CONECT      O4A    2 C24 HOA4
CONECT      C5     4 C10  C4   C6  HC51
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 O1A  C6   C8  HC71
CONECT      C8     4 C14  C7   C9  HC81
CONECT      C9     4 C10  C11  C8  HC91
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HOA1    1 O1A
CONECT     HOB1    1 O1B
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
xxCONECT     HOA4    1 O4A
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     HC91    1 C9
END   
HET    IU5             68
HETNAM     IU5 ISO-URSODEOXYCHOLIC ACID
FORMUL      IU5    C24 H40 O4

RESIDUE   IU6     74
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20 H171
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      O1A    2 C7  HOA1
CONECT      O1B    2 C3  HOB1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C20    4 C17  C21  C22 H201
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  O4   O4A
CONECT      C3     4 O1B  C2   C4  HC31
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      O4     1 C24
CONECT      O4A    2 C24 HOA4
CONECT      C5     4 C10  C4   C6  HC51
CONECT      C6     4 C5   C26  C7  HC61
CONECT      C26    4 C6   C25 H261 H262
CONECT      C25    4 C26 H251 H252 H253
CONECT      C7     4 O1A  C6   C8  HC71
CONECT      C8     4 C14  C7   C9  HC81
CONECT      C9     4 C10  C11  C8  HC91
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HOA1    1 O1A
CONECT     HOB1    1 O1B
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
xxCONECT     HOA4    1 O4A
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     HC91    1 C9
END   
HET    IU6             74
HETNAM     IU6 6-ETHYL-ISO-URSODEOXYCHOLIC ACID
FORMUL      IU6    C26 H44 O4

RESIDUE   IUM      3
CONECT      U      2 O1   O2
CONECT      O1     1 U
CONECT      O2     1 U
END   
HET    IUM              3
HETNAM     IUM URANYL (VI) ION
FORMUL      IUM    O2 U1 2+

RESIDUE   IUR     12
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   I5
CONECT      C6     3 N1   C5   H6
CONECT      I5     1 C5
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H6     1 C6
END   
HET    IUR             12
HETNAM     IUR 5-IODOURACIL
FORMUL      IUR    C4 H3 I1 N2 O2

RESIDUE   IVA     17
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    IVA             17
HETNAM     IVA ISOVALERIC ACID
FORMUL      IVA    C5 H10 O2

RESIDUE   IVS     81
CONECT      C57    4 O56  C76 H571 H572
CONECT      O56    2 C57  C53
CONECT      C53    3 O56  O75  C52
CONECT      O75    1 C53
CONECT      C52    4 C53  C51 H521 H522
CONECT      C51    4 C52  O72  C23 H511
CONECT      O72    2 C51 HO72
CONECT      C23    4 C51  C58  N22 H231
CONECT      C58    4 C23  C60 H581 H582
CONECT      N22    3 C23  C21 H221
CONECT      C21    3 N22  O19  C20
CONECT      O19    1 C21
CONECT      C20    4 C21  N19  C38 H201
CONECT      N19    3 C20  C18 H191
CONECT      C18    3 N19  O36  C17
CONECT      O36    1 C18
CONECT      C17    4 C18  N16  C25 H171
CONECT      N16    3 C17  C12 H161
CONECT      C12    3 N16  O15  C10
CONECT      O15    1 C12
CONECT      C10    4 C12  C2  H101 H102
CONECT      C2     4 C10  C6   C1  HC21
CONECT      C6     4 C2  HC61 HC62 HC63
CONECT      C76    4 C57 H761 H762 H763
CONECT      C60    4 C58  C67  C63 H601
CONECT      C67    4 C60 H671 H672 H673
CONECT      C63    4 C60 H631 H632 H633
CONECT      C38    4 C20  C40  C44 H381
CONECT      C40    4 C38 H401 H402 H403
CONECT      C44    4 C38 H441 H442 H443
CONECT      C25    4 C17  C27  C31 H251
CONECT      C27    4 C25 H271 H272 H273
CONECT      C31    4 C25 H311 H312 H313
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H511    1 C51
CONECT     HO72    1 O72
CONECT     H231    1 C23
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H221    1 N22
CONECT     H201    1 C20
CONECT     H191    1 N19
CONECT     H171    1 C17
CONECT     H161    1 N16
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HC21    1 C2
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H763    1 C76
CONECT     H601    1 C60
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H633    1 C63
CONECT     H381    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
END   
HET    IVS             81
HETNAM     IVS 3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL-
HETNAM   2 IVS BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC ACI
HETNAM   3 IVS D ETHYL ESTER
FORMUL      IVS    C25 H47 N3 O6

RESIDUE   IWD     23
CONECT      N1     3 C2   C6   C7
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   I5   C6
CONECT      I5     1 C5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   H81  H82
CONECT      C9     3 C8   O91  O92
CONECT      O91    1 C9
CONECT      O92    2 C9  H92O
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H81    1 N8
CONECT      H82    1 N8
CONECT     H92O    1 O92
END   
HET    IWD             23
HETSYN     IWD IODO-WILLARDIINE
HETNAM     IWD 2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-
HETNAM   2 IWD YL)-PROPIONIC ACID
FORMUL      IWD    C7 H8 I1 N3 O4

RESIDUE   IX1     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   O12  C15
CONECT      O12    2 C7   N13
CONECT      N13    2 O12  C14
CONECT      C14    3 N13  C15  C16
CONECT      C15    3 C7   C14  C9
CONECT      C16    3 C14  O1   O2
CONECT      O1     2 C16  HO1
CONECT      O2     1 C16
CONECT      C8     3 C4   C41  H8
CONECT      C32    3 C33  C37  O3
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O14
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O13
CONECT      O11    1 C38
CONECT      O13    2 C38  C39
CONECT      C39    4 O13 H391 H392 H393
CONECT      O14    2 C36  H14
CONECT      O3     2 C32  C40
CONECT      C40    4 O3   C41 H401 H402
CONECT      C41    3 C8   C40  H41
CONECT      C9     4 C15  O4   H91  H92
CONECT      O4     2 C9   HO4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      H8     1 C8
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H14    1 O14
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 C41
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO4    1 O4
END   
HET    IX1             50
HETNAM     IX1 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}
HETNAM   2 IX1 PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID
FORMUL      IX1    C22 H19 N1 O8

RESIDUE   IXM     32
CONECT      C1     3 C2   C3   C11
CONECT      C2     3 C1   C13  N24
CONECT      C3     3 C1   N4   C5
CONECT      N4     3 C3   C13  HN4
CONECT      C5     3 C3   C7   HC5
CONECT      C7     3 C5   C9   HC7
CONECT      C9     3 C7   C11  HC9
CONECT      C11    3 C1   C9   H11
CONECT      C13    3 C2   N4   C14
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  N16  O23
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 C14  C17  C22
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C18  C21  H22
CONECT      O23    1 C15
CONECT      N24    2 C2   O39
CONECT      O39    2 N24  H39
CONECT      HN4    1 N4
CONECT      HC5    1 C5
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT      H11    1 C11
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H39    1 O39
END   
HET    IXM             32
HETSYN     IXM INDIRUBIN-3'-MONOXIME
HETNAM     IXM (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME
FORMUL      IXM    C16 H11 N3 O2

RESIDUE   IYG     36
CONECT      CAN    4 CN  HAN1 HAN2 HAN3
CONECT      CN     3 CAN  ON   N
CONECT      ON     1 CN
CONECT      N      3 CN   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   I1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   I2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   H1O
CONECT      I1     1 CE1
CONECT      I2     1 CE2
CONECT      C      3 CA   O    NT
CONECT      O      1 C
CONECT      NT     3 C    CAT  HT1
CONECT      CAT    4 NT   CT  HAT1 HAT2
CONECT      CT     3 CAT  OT1  OT2
CONECT      OT1    1 CT
CONECT      OT2    2 CT   HXT
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      H1O    1 OH
CONECT      HT1    1 NT
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HXT    1 OT2
END   
HET    IYG             36
HETNAM     IYG N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYCINE
FORMUL      IYG    C13 H14 I2 N2 O5

RESIDUE   IYR     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CC   HB2  HB3
CONECT      CC     3 CB   CD   CH
CONECT      CD     3 CC   CE   HD
CONECT      CE     3 CD   IE   CF
CONECT      IE     1 CE
CONECT      CF     3 CE   OF   CG
CONECT      OF     2 CF   HF
CONECT      CG     3 CF   CH   HG
CONECT      CH     3 CC   CG   HH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD     1 CD
CONECT      HF     1 OF
CONECT      HG     1 CG
CONECT      HH     1 CH
CONECT      HXT    1 OXT
END   
HET    IYR             24
HETNAM     IYR 3-IODO-TYROSINE
FORMUL      IYR    C9 H10 I1 N1 O3

RESIDUE   IYT     43
CONECT      CAN    4 CN  HAN1 HAN2 HAN3
CONECT      CN     3 CAN  ON   N
CONECT      ON     1 CN
CONECT      N      3 CN   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   I1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   I2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      I1     1 CE1
CONECT      I2     1 CE2
CONECT      C      3 CA   O    NT
CONECT      O      1 C
CONECT      NT     3 C    CAT  HNT
CONECT      CAT    4 NT   CBT  CT   HAT
CONECT      CBT    4 CAT  OGT  CGT  HBT
CONECT      OGT    2 CBT  HGT
CONECT      CGT    4 CBT HGT1 HGT2 HGT3
CONECT      CT     3 CAT  OX1  OX2
CONECT      OX1    2 CT   HX1
CONECT      OX2    1 CT
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HNT    1 NT
CONECT      HAT    1 CAT
CONECT      HBT    1 CBT
CONECT      HGT    1 OGT
CONECT     HGT1    1 CGT
CONECT     HGT2    1 CGT
CONECT     HGT3    1 CGT
CONECT      HX1    1 OX1
END   
HET    IYT             43
HETSYN     IYT THREONINE DERIVATIVE
HETNAM     IYT N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE
FORMUL      IYT    C15 H18 I2 N2 O6

RESIDUE   IYZ     41
CONECT      CAJ    4 CAK  CAV HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAV HAK1 HAK2
CONECT      CAV    4 CAJ  CAK  CAL  HAV
CONECT      CAL    4 CAV  NAO HAL1 HAL2
CONECT      NAO    3 CAL  CAS  HAO
CONECT      CAS    3 NAO  CAF  NAN
CONECT      CAF    3 CAS  CAG  HAF
CONECT      CAG    3 CAF  CAU  HAG
CONECT      NAN    2 CAS  NAW
CONECT      NAW    3 NAN  CAU  CAT
CONECT      CAU    3 CAG  NAW  NAM
CONECT      NAM    2 CAU  CAH
CONECT      CAH    3 NAM  CAT  HAH
CONECT      CAT    3 NAW  CAH  CAR
CONECT      CAR    3 CAT  CAI  CAE
CONECT      CAI    3 CAR  CAQ  HAI
CONECT      CAE    3 CAR  CAC  HAE
CONECT      CAC    3 CAE  CAD  HAC
CONECT      CAD    3 CAC  CAQ  HAD
CONECT      CAQ    3 CAI  CAD  CAP
CONECT      CAP    3 CAQ  CAA  OAB
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      OAB    1 CAP
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAV    1 CAV
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAO    1 NAO
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    IYZ             41
HETSYN     IYZ IMIDAZOPYRIDAZIN 1
HETNAM     IYZ 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZ
HETNAM   2 IYZ IN-3-YL}PHENYL)ETHANONE
FORMUL      IYZ    C18 H18 N4 O1

RESIDUE   IZA     39
CONECT      O0     1 C11
CONECT      C11    3 O0   N2   C10
CONECT      N2     3 C11  C12  HN2
CONECT      C12    3 N2   C13  H12
CONECT      C13    3 C12  C9   H13
CONECT      C9     3 C13  C1   C10
CONECT      C1     3 C9   C0   N0
CONECT      C10    3 C11  C9   C8
CONECT      C8     3 C10  C7   C3
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   F1   C5
CONECT      F1     1 C6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C8   C4   C0
CONECT      C0     3 C1   C3   N1
CONECT      N1     2 C0   C2
CONECT      C2     3 N1   N0   C14
CONECT      N0     3 C1   C2   HN0
CONECT      C14    4 C2   C17  C16  C15
CONECT      C17    4 C14 H171 H172 H173
CONECT      C16    4 C14 H161 H162 H163
CONECT      C15    4 C14 H151 H152 H153
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN0    1 N0
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    IZA             39
HETSYN     IZA 2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IM
HETSYN   2 IZA IDAZ[4,5-F]ISOQUINOLIN-7-ONE
HETNAM     IZA 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5
HETNAM   2 IZA -F]ISOQUINOLINE-7-ONE
FORMUL      IZA    C18 H16 F1 N3 O1

RESIDUE   IZB     67
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  N45  C25  H22
CONECT      N45    3 C22  S1   H45
CONECT      S1     4 N45  O1   O2   C8
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C17    3 C19  C6   H17
CONECT      C19    3 C17  C23  H19
CONECT      C23    3 C19  C4   N11
CONECT      C4     3 C23  C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C17  C5   H6
CONECT      N11    3 C23  C25  H11
CONECT      C25    3 C22  N11  N13
CONECT      N13    2 C4   C25
CONECT      C18    4 O3   C27 H181 H182
CONECT      O3     2 C18  C24
CONECT      C24    3 O3   C26  C7
CONECT      C26    3 C24  N5   C10
CONECT      N5     3 C26  C27  C20
CONECT      C27    4 C18  N5  H271 H272
CONECT      C7     3 C24  C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C26  C9   H10
CONECT      C20    4 N5  H201 H202 H203
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 N11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    IZB             67
HETNAM     IZB N-[(1S)-1-(1H-BENZIMIDAZOL-2-YL)-2-{4-[(5S)-1,1-DIOXIDO
HETNAM   2 IZB -3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}ETHYL]-4-METHYL-3,4-DI
HETNAM   3 IZB HYDRO-2H-1,4-BENZOXAZINE-7-SULFONAMIDE
FORMUL      IZB    C27 H27 N5 O6 S2

RESIDUE   IZC     15
CONECT      O1     2 C7   HO1
CONECT      O2     1 C7
CONECT      N1     2 C2   C5
CONECT      N3     2 C2   C4
CONECT      C2     4 N1   N3   H21  H22
CONECT      C4     3 N3   C5   C6
CONECT      C5     3 N1   C4   H5
CONECT      C6     4 C4   C7   H61  H62
CONECT      C7     3 O1   O2   C6
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    IZC             15
HETSYN     IZC IMIDAZOLE-4-ACETIC ACID
HETNAM     IZC 2H-IMIDAZOL-4-YLACETIC ACID
FORMUL      IZC    C5 H6 N2 O2

RESIDUE   IZD     60
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  C25  N45  H22
CONECT      C25    3 C22  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25 H271 H272
CONECT      N45    3 C22  C47  H45
CONECT      C47    3 N45  C48  O49
CONECT      C48    4 C47  N51  C4   H48
CONECT      O49    1 C47
CONECT      N51    3 C48  C67  H51
CONECT      C4     4 C48  C5  H4C1 H4C2
CONECT      C5     3 C4   C30  C34
CONECT      C30    3 C5   C31  H30
CONECT      C31    3 C30  C6   H31
CONECT      C6     3 C31  C33  H6
CONECT      C33    3 C6   C34  H33
CONECT      C34    3 C5   C33  H34
CONECT      C67    3 N51  O70  C71
CONECT      O70    1 C67
CONECT      C71    4 C67 H711 H712 H713
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H45    1 N45
CONECT      H48    1 C48
CONECT      H51    1 N51
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H6     1 C6
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
END   
HET    IZD             60
HETNAM     IZD ISOTHIAZOLIDINONE ANALOG
FORMUL      IZD    C23 H26 N4 O6 S1

RESIDUE   IZE     52
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  N45  C25  H22
CONECT      N45    3 C22  C7   H45
CONECT      C17    3 C19  C6   C28
CONECT      C19    3 C17  C23  H19
CONECT      C23    3 C19  C4   N11
CONECT      C4     3 C23  C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C17  C5   H6
CONECT      N11    2 C23  C25
CONECT      C25    3 C22  N11  N13
CONECT      N13    3 C4   C25  HA
CONECT      C28    4 C17  F1   F3   F2
CONECT      F1     1 C28
CONECT      F3     1 C28
CONECT      F2     1 C28
CONECT      C7     3 N45  C8   O1
CONECT      C8     4 C7   F4   F6   F5
CONECT      O1     1 C7
CONECT      F4     1 C8
CONECT      F6     1 C8
CONECT      F5     1 C8
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT      H19    1 C19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA     1 N13
END   
HET    IZE             52
HETNAM     IZE N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL
HETNAM   2 IZE ]PHENYL}-1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]ET
HETNAM   3 IZE HYL}-2,2,2-TRIFLUOROACETAMIDE
FORMUL      IZE    C21 H16 F6 N4 O4 S1

RESIDUE   IZF     81
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  CL1
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  N45  C25  H22
CONECT      N45    3 C22  S1   H45
CONECT      S1     4 N45  O1   O2   C8
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C23    4 N11  C18 H231 H232
CONECT      N11    3 C23  C25  H11
CONECT      C25    3 C22  N11  O3
CONECT      C24    3 C26  C7   H24
CONECT      C26    3 C24  C10  H26
CONECT      C7     3 C24  C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C26  C9   H10
CONECT      C27    4 C18  C4  H271 H272
CONECT      C18    4 C23  C27 H181 H182
CONECT      O3     1 C25
CONECT      CL1    1 C16
CONECT      C4     4 C27  C5  H4C1 H4C2
CONECT      C5     4 C4   O5  H5C1 H5C2
CONECT      C32    3 C33  C37  O5
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O14
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O4
CONECT      O11    1 C38
CONECT      O4     2 C38  C39
CONECT      C39    4 O4  H391 H392 H393
CONECT      O14    2 C36  H14
CONECT      O5     2 C5   C32
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H11    1 N11
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H14    1 O14
END   
HET    IZF             81
HETNAM     IZF METHYL 2-{[5-({3-CHLORO-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHI
HETNAM   2 IZF AZOLIDIN-5-YL]-N-(PHENYLSULFONYL)-L-PHENYLALANYL}AMINO)
HETNAM   3 IZF PENTYL]OXY}-6-HYDROXYBENZOATE
FORMUL      IZF    C31 H34 Cl1 N3 O10 S2

RESIDUE   J01     23
CONECT      O2     1 C5
CONECT      C5     3 O2   C4   N1
CONECT      C4     4 C5   C3  H4C1 H4C2
CONECT      C3     4 C4   N1   O1   H3
CONECT      N1     3 C5   C3   C2
CONECT      O1     2 C3   C1
CONECT      C1     3 O1   C2   C6
CONECT      C2     4 N1   C1   C8   H2
CONECT      C8     3 C2   O5   O4
CONECT      O5     1 C8
CONECT      O4     2 C8   H4
CONECT      C6     3 C1   C7   H6
CONECT      C7     4 C6   O3  H7C1 H7C2
CONECT      O3     2 C7   HA
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H4     1 O4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      HA     1 O3
END   
HET    J01             23
HETSYN     J01 CLAVULANIC ACID
HETNAM     J01 (2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABIC
HETNAM   2 J01 YCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
FORMUL      J01    C8 H9 N1 O5

RESIDUE   J07     51
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  N03 H021 H022
CONECT      N03    3 C02  C04 HN03
CONECT      C04    3 N03  O05  N06
CONECT      O05    1 C04
CONECT      N06    3 C04  C07  C11
CONECT      C07    4 N06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10  N12  H09
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 N06  C10 H111 H112
CONECT      N12    3 C09  C13 HN12
CONECT      C13    3 N12  N14  N18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  CL1
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C13  C17
CONECT      CL1    1 C16
CONECT      C20    3 C15  C21  C28
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  N27
CONECT      N27    3 C26  C28 HN27
CONECT      C28    3 C20  N27  H28
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     HN03    1 N03
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H09    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN12    1 N12
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HN27    1 N27
CONECT      H28    1 C28
END   
HET    J07             51
HETNAM     J07 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-e
HETNAM   2 J07 thylpiperidine-1-carboxamide
FORMUL      J07    C20 H23 Cl1 N6 O1

RESIDUE   J12     86
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N40
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C11  O17  N18
CONECT      O17    1 C13
CONECT      N18    3 C13  C19  H18
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C23  C27
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C28
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 N22  C26 H271 H272
CONECT      C28    4 N25  C35 H281 H282
CONECT      C35    4 C28  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 C36 H371 H372
CONECT      N40    3 C9   C41  H40
CONECT      C41    3 N40  O44  C42
CONECT      O44    1 C41
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      S      2 C43  C46
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 S    C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 S    C45  H46
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 N37
CONECT     H372    1 N37
CONECT      H40    1 N40
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
END   
HET    J12             86
HETNAM     J12 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-T
HETNAM   2 J12 HIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-HYDROXY
HETNAM   3 J12 METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE
FORMUL      J12    C29 H43 N5 O8 S1

RESIDUE   J15     74
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N14  C10
CONECT      N14    3 C9   O15  O16
CONECT      O15    1 N14
CONECT      O16    1 N14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C11  N18  O17
CONECT      N18    3 C13  C19  H18
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C23  C27
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C28  C26
CONECT      C28    4 N25  C35 H281 H282
CONECT      C35    4 C28  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 C36 H371 H372
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 N22  C26 H271 H272
CONECT      O17    1 C13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 N37
CONECT     H372    1 N37
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    J15             74
HETNAM     J15 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITR
HETNAM   2 J15 O-5-(GALACTOPYRANOSYL)-ALPHA-BENZAMIDE
FORMUL      J15    C23 H37 N5 O9

RESIDUE   J60     56
CONECT      CBA    4 CAZ HBA1 HBA2 HBA3
CONECT      CAZ    4 CBA  NAX HAZ1 HAZ2
CONECT      NAX    3 CAZ  CAY  CAW
CONECT      CAY    4 NAX  CBB HAY1 HAY2
CONECT      CBB    4 CAY HBB1 HBB2 HBB3
CONECT      CAW    4 NAX  CAV HAW1 HAW2
CONECT      CAV    4 CAW  NAU HAV1 HAV2
CONECT      NAU    3 CAV  CAS  HAU
CONECT      CAS    3 NAU  OAT  CAN
CONECT      OAT    1 CAS
CONECT      CAN    3 CAS  CAM  CAO
CONECT      CAM    3 CAN  CAQ  CAL
CONECT      CAQ    4 CAM HAQ1 HAQ2 HAQ3
CONECT      CAO    3 CAN  CAR  NAP
CONECT      CAR    4 CAO HAR1 HAR2 HAR3
CONECT      NAP    3 CAO  CAL  HAP
CONECT      CAL    3 CAM  NAP  CAK
CONECT      CAK    3 CAL  CAG  HAK
CONECT      CAG    3 CAK  CAE  CAI
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAA  HAD
CONECT      CAA    3 CAD  CL   CAB
CONECT      CL     1 CAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAF    3 CAE  CAC  NAH
CONECT      NAH    3 CAF  CAI  HAH
CONECT      CAI    3 CAG  NAH  OAJ
CONECT      OAJ    1 CAI
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAU    1 NAU
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAQ3    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT      HAP    1 NAP
CONECT      HAK    1 CAK
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAH    1 NAH
END   
HET    J60             56
HETNAM     J60 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)M
HETNAM   2 J60 ETHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROL
HETNAM   3 J60 E-3-CARBOXAMIDE
FORMUL      J60    C22 H27 Cl1 N4 O2

RESIDUE   J77     54
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   N3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N4   N6
CONECT      N4     2 C5   N3
CONECT      N3     2 C2   N4
CONECT      N6     3 C5   C7   C11
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N6   C10 H111 H112
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C18  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    J77             54
HETSYN     J77 R77975
HETNAM     J77 (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETAT
HETNAM   2 J77 E
FORMUL      J77    C21 H27 N3 O3

RESIDUE   J78     57
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   N3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N4   N6
CONECT      N4     2 C5   N3
CONECT      N3     2 C2   N4
CONECT      N6     3 C5   C7   C11
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N6   C10 H111 H112
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    J78             57
HETSYN     J78 R78206
HETNAM     J78 (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETA
HETNAM   2 J78 TE
FORMUL      J78    C22 H29 N3 O3

RESIDUE   J80     60
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   N3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N4   N6
CONECT      N4     2 C5   N3
CONECT      N3     2 C2   N4
CONECT      N6     3 C5   C7   C11
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N6   C10 H111 H112
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    3 O16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C20  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    J80             60
HETSYN     J80 R80633
HETNAM     J80 (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETAT
HETNAM   2 J80 E
FORMUL      J80    C23 H31 N3 O3

RESIDUE   JAN     56
CONECT      C1     4 N1  H11A  H12 H13A
CONECT      N1     3 C1   C2   C4
CONECT      C2     3 N1   N2   H2
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 N1   C3   C5
CONECT      C5     4 C4   C6   N3   C12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   CL1  C10
CONECT      CL1    1 C9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      N3     3 C5  HN31 HN32
CONECT      C12    3 C5   C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C17  C21
CONECT      C15    3 C12  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C14  C16  N4
CONECT      N4     3 C17  C18  C19
CONECT      C18    4 N4  H181 H182 H183
CONECT      C19    3 N4   O1   C20
CONECT      O1     1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C14  C20  C22
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  CL2  C25
CONECT      CL2    1 C24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    JAN             56
HETSYN     JAN R115777; TIPIFARNIB
HETNAM     JAN 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)
HETNAM   2 JAN METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE
FORMUL      JAN    C27 H22 Cl2 N4 O1

RESIDUE   JAS    125
CONECT      O13    2 C40  HO1
CONECT      C40    4 O13  N4  H401 H402
CONECT      N4     3 C40  C41  C35
CONECT      C41    4 N4  H411 H412 H413
CONECT      C35    3 N4   C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  O12  C31  H32
CONECT      O12    2 C32  C42
CONECT      C42    4 O12 H421 H422 H423
CONECT      C31    4 C32  C39  C30  H31
CONECT      C39    4 C31 H391 H392 H393
CONECT      C30    3 C31  O11  C29
CONECT      O11    1 C30
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    4 C28  C38  C26  H27
CONECT      C38    4 C27 H381 H382 H383
CONECT      C26    4 C27  O10  C25  H26
CONECT      O10    2 C26  C43
CONECT      C43    4 O10 H431 H432 H433
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  O2   C23  H24
CONECT      O2     2 C24  C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO2
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   O4   C6   H5
CONECT      O4     2 C5   HO4
CONECT      C6     4 C5   C7   H61  H62
CONECT      C23    4 C24  C37  C22  H23
CONECT      C37    4 C23 H371 H372 H373
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  O9   N3
CONECT      O9     2 C18  C17
CONECT      C17    3 O9   C16  H17
CONECT      N3     2 C18  C16
CONECT      C16    3 C17  N3   C15
CONECT      C15    3 C16  N2   O8
CONECT      N2     2 C15  C13
CONECT      O8     2 C15  C14
CONECT      C14    3 O8   C13  H14
CONECT      C13    3 N2   C14  C12
CONECT      C12    3 C13  N1   O7
CONECT      N1     2 C12  C10
CONECT      O7     2 C12  C11
CONECT      C11    3 O7   C10  H11
CONECT      C10    3 N1   C11  C9
CONECT      C9     4 C10  O6   C8   H9
CONECT      O6     2 C9   C44
CONECT      C44    4 O6  H441 H442 H443
CONECT      C8     4 C9   C36  C7   H8
CONECT      C36    4 C8  H361 H362 H363
CONECT      C7     3 C6   C8   O5
CONECT      O5     1 C7
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H32    1 C32
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H31    1 C31
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H27    1 C27
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H26    1 C26
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H23    1 C23
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H8     1 C8
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      HO1    1 O13
CONECT      HO2    1 O3
END   
HET    JAS            125
HETNAM     JAS JASPISAMIDE A
FORMUL      JAS    C44 H64 N4 O13

RESIDUE   JCB     32
CONECT      C1     3 C3   C10  HB
CONECT      C3     3 C1   C5   HC
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C9   H4
CONECT      C9     3 C7   C10  C15
CONECT      C10    3 C1   C9   N11
CONECT      N11    3 C10  C13  S6
CONECT      C13    3 N11  C15  HA
CONECT      C15    3 C9   C13  H1
CONECT      O21    1 S6
CONECT      O24    1 S6
CONECT      C25    4 C28  H2   H10  H11
CONECT      C28    3 C25  C29  C37
CONECT      S6     4 N11  O21  O24  C33
CONECT      C29    3 C28  C31  H29
CONECT      C31    3 C29  C33  H13
CONECT      C33    3 S6   C31  C35
CONECT      C35    3 C33  C37  H3
CONECT      C37    3 C28  C35  H37
CONECT      HB     1 C1
CONECT      HC     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C7
CONECT      HA     1 C13
CONECT      H1     1 C15
CONECT      H2     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H29    1 C29
CONECT      H13    1 C31
CONECT      H3     1 C35
CONECT      H37    1 C37
END   
HET    JCB             32
HETNAM     JCB N-(P-TOLUENESULFONYL)-INDOLE
FORMUL      JCB    C15 H13 N1 O2 S1

RESIDUE   JCL     30
CONECT      N3     3 C2   C4   H3
CONECT      N1     3 C6   C2   H1
CONECT      C6     3 N1   CL   C5
CONECT      CL     1 C6
CONECT      C5     3 C6   C7   C4
CONECT      C7     4 C5   C8  H7C1 H7C2
CONECT      C2     3 N3   N1   O1
CONECT      C4     3 N3   C5   O2
CONECT      O1     1 C2
CONECT      O2     1 C4
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   O27 H101 H102
CONECT      O27    2 C10  P
CONECT      P      4 O27  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    JCL             30
HETNAM     JCL 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)
HETNAM   2 JCL  BUTYL PHOSPHATE
FORMUL      JCL    C8 H12 Cl1 N2 O6 P1

RESIDUE   JE2     78
CONECT      C1     3 O2   C3   C7
CONECT      O2     2 C1   HO2
CONECT      C3     3 C1   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C1   C6   C8
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT      C9     3 C6   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C13  C20  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C12  O21  C22  H20
CONECT      O21    2 C20  H21
CONECT      C22    3 C20  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  C30
CONECT      C25    4 N24  S26 H251 H252
CONECT      S26    2 C25  C27
CONECT      C27    4 S26  C28  C29  C30
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      C30    4 N24  C27  C31  H30
CONECT      C31    3 C30  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      C41    4 C36 H411 H412 H413
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 O21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    JE2             78
HETSYN     JE2 JE-2147, AG1776, KNI-764
HETNAM     JE2 (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-HYDROX
HETNAM   2 JE2 Y-2-METHYLBENZOYL)AMINO-4-PHENYLBUTANOYL]-5,5-DIMETHYL-
HETNAM   3 JE2 1,3-THIAZOLIDINE-4-CARBOXAMIDE
FORMUL      JE2    C32 H37 N3 O5 S1

RESIDUE   JEF    107
CONECT      C38    4 O12 H381 H382 H383
CONECT      O12    2 C38  C37
CONECT      C37    4 O12  C36 H371 H372
CONECT      C36    4 C37  O11 H361 H362
CONECT      O11    2 C36  C35
CONECT      C35    4 O11  C33 H351 H352
CONECT      C33    4 C35  C34  C32  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C32    4 C33  O10 H321 H322
CONECT      O10    2 C32  C19
CONECT      C19    4 O10  C40  C20  H19
CONECT      C40    4 C19 H401 H402 H403
CONECT      C20    4 C19  O   H201 H202
CONECT      O      2 C20  C
CONECT      C      4 O    C18  C17  H
CONECT      C18    4 C   H181 H182 H183
CONECT      C17    4 C    OH  H171 H172
CONECT      OH     2 C17  C2
CONECT      C2     4 OH   C1   C3   H2
CONECT      C1     4 C2  H11A  H12 H13A
CONECT      C3     4 C2   O2   H31  H32
CONECT      O2     2 C3   C5
CONECT      C5     4 O2   C6   C4   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C4     4 C5   O3   H41  H42
CONECT      O3     2 C4   C7
CONECT      C7     4 O3   C9   C8   H7
CONECT      C9     4 C7   H91  H92  H93
CONECT      C8     4 C7   O4   H81  H82
CONECT      O4     2 C8   C11
CONECT      C11    4 O4   C12  C10  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    4 C11  O5  H101 H102
CONECT      O5     2 C10  C13
CONECT      C13    4 O5   C15  C14  H13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C14    4 C13  O6  H141 H142
CONECT      O6     2 C14  C16
CONECT      C16    4 O6   C30 H161 H162
CONECT      C30    4 C16  C31  N1   H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      N1     3 C30 HN11 HN12
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H19    1 C19
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H      1 C
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H2     1 C2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    JEF            107
HETSYN     JEF JEFFAMINE
HETNAM     JEF O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE G
HETNAM   2 JEF LYCOL 500)
FORMUL      JEF    C31 H65 N1 O10

RESIDUE   JEN     41
CONECT      C1     4 O2   H11  H12  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   N4   C8
CONECT      N4     2 C3   N5
CONECT      N5     2 N4   C6
CONECT      C6     3 N5   C7   N9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C6   C10  C14
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C15
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 N9   C13 H141 H142
CONECT      C15    3 N12  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 C17 H211 H212 H213
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    JEN             41
HETNAM     JEN 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZIN
HETNAM   2 JEN E
FORMUL      JEN    C16 H20 N4 O1

RESIDUE   JH0    159
CONECT      O4     1 C
CONECT      C      3 O4   C12  N
CONECT      C12    4 C    C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      N      3 C    ON1  C1
CONECT      ON1    2 N    HN1
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5  H41A H42A
CONECT      C5     4 C4   N2   C6   H5
CONECT      N2     3 C5   C11  HN2
CONECT      C11    3 N2   O3   C39
CONECT      O3     1 C11
CONECT      C39    4 C11  N4   C37  H39
CONECT      N4     2 C39  C38
CONECT      C38    3 N4   O6   C45
CONECT      O6     2 C38  C37
CONECT      C37    4 C39  O6  H371 H372
CONECT      C45    3 C38  C44  C40
CONECT      C44    3 C45  C43  H44
CONECT      C43    3 C44  C42  H43
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C42  C40  H41
CONECT      C40    3 C45  C41  O7
CONECT      O7     2 C40  HO7
CONECT      C6     3 C5   O    O1
CONECT      O      1 C6
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   C9   C8   H7
CONECT      C9     4 C7   H91  H92  H93
CONECT      C8     4 C7   C10  H81  H82
CONECT      C10    3 C8   O2   N1
CONECT      O2     1 C10
CONECT      N1     3 C10  C35  H1
CONECT      C35    4 N1   C36  C34  H35
CONECT      C36    3 C35  O5   N3
CONECT      O5     1 C36
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32  N3  H311 H312
CONECT      N3     3 C36  C31  ON2
CONECT      ON2    2 N3  SI70
CONECT     SI70    4 ON2  C27  C46  C47
CONECT      C27    4SI70  C28  C29  C30
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      C30    4 C27 H301 H302 H303
CONECT      C46    3SI70  C51  C52
CONECT      C47    3SI70  C53  C57
CONECT      C48    3 C49  C52  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C46  C50  H51
CONECT      C52    3 C46  C48  H52
CONECT      C53    3 C47  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C47  C56  H57
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HN1    1 ON1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H41A    1 C4
CONECT     H42A    1 C4
CONECT      H5     1 C5
CONECT      HN2    1 N2
CONECT      H39    1 C39
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H44    1 C44
CONECT      H43    1 C43
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      HO7    1 O7
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H1     1 N1
CONECT      H35    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
END   
HET    JH0            159
HETNAM     JH0 6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-PH
HETNAM   2 JH0 ENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}-HEXANOIC A
HETNAM   3 JH0 CID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL-SILANYLOXY)-2-OXO-AZ
HETNAM   4 JH0 EPAN-3-YLCARBAMOYL]-(1S)-1-METHYL-ETHYL ESTER
FORMUL      JH0    C58 H85 N5 O10 Si1

RESIDUE   JIN     44
CONECT      C10    3 C09  C01  H10
CONECT      C12    3 N11  O14  C09
CONECT      C13    4 N11 H131 H132 H133
CONECT      C15    3 C16  C20  H15
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C20  C09  C18
CONECT      C20    3 C15  C19  CL5
CONECT      C27    3 C28  C26  N08
CONECT      C30    3 C31  F35  C29
CONECT      C31    3 C30  C26  H31
CONECT      C34    4 C29 H341 H342 H343
CONECT      F35    1 C30
CONECT      C29    3 C30  C34  C28
CONECT      C28    3 C27  C29  H28
CONECT      C26    3 C27  C31  H26
CONECT      N08    3 C27  C04 HN08
CONECT      C04    3 N08  N03  N05
CONECT      N03    2 C04  C02
CONECT      C02    3 N03  C01  H02
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  N11  C01
CONECT      N11    3 C12  C13  C06
CONECT      O14    1 C12
CONECT      C09    3 C10  C12  C19
CONECT      C01    3 C10  C02  C06
CONECT      C18    3 C19  C17  CL4
CONECT      C17    3 C16  C18  H17
CONECT      CL4    1 C18
CONECT      CL5    1 C20
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H31    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT     HN08    1 N08
CONECT      H02    1 C02
CONECT      H17    1 C17
END   
HET    JIN             44
HETSYN     JIN PD180970
HETNAM     JIN 6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMIN
HETNAM   2 JIN O]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
FORMUL      JIN    C21 H15 Cl2 F1 N4 O1

RESIDUE   JM1     43
CONECT      F29    1 C20
CONECT      C20    3 F29  C21  C19
CONECT      C21    3 C20  C29  H21
CONECT      C29    3 C21  C4   C12
CONECT      C4     3 C29  C8   C3
CONECT      C8     3 C4   O9   N7
CONECT      O9     1 C8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   O6   C3
CONECT      O6     1 C5
CONECT      C19    3 C20  N18  H19
CONECT      N18    3 C19 RU12  C12
CONECT      C11    2RU12  O10
CONECT      O10    1 C11
CONECT      C17    4RU12  C16  C13  H17
CONECT      C16    4RU12  C17  C15  H16
CONECT      C15    4RU12  C16  C14  H15
CONECT      C14    4RU12  C15  C13  H14
CONECT      C13    4RU12  C17  C14  H13
CONECT      N22    3RU12  C31  C23
CONECT      C31    3 N22  C12  C30
CONECT      C12    3 C29  N18  C31
CONECT      C30    3 C31  C3   C24
CONECT      C3     3 C4   C5   C30
CONECT      C24    3 C30  C23  C25
CONECT      C23    3 N22  C24  C28
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      H21    1 C21
CONECT      HN7    1 N7
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
END   
HET    JM1             43
HETNAM     JM1 FLOURINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COM
HETNAM   2 JM1 PLEX
FORMUL      JM1    C23 H12 F1 N3 O3 Ru1 1+

RESIDUE   JN3     68
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      O25    1 C24
CONECT      C24    3 C23  O25  O26
CONECT      O26    2 C24 HO26
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
xxCONECT     HO26    1 O26
END   
HET    JN3             68
HETSYN     JN3 (3ALPHA,5ALPHA,7BETA,8ALPHA,17ALPHA)-3,7-DIHYDROXYCHOLA
HETSYN   2 JN3 N-24-OIC ACID
HETNAM     JN3 CHENODEOXYCHOLIC ACID
FORMUL      JN3    C24 H40 O4

RESIDUE   JNH     49
CONECT      N1     3 C1   C4   C5
CONECT      C1     4 N1   C2   C20  H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N1   C3   H41  H42
CONECT      C5     3 N1   C6   O1
CONECT      C6     4 C5   N2   C7   H6
CONECT      O1     1 C5
CONECT      N2     3 C6  HN21 HN22
CONECT      C7     4 C6   C11  H71  H72
CONECT      C8     3 C9   C13  C17
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C7   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C15  C19  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C8   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C1   N3  H201 H202
CONECT      N3     3 C20 HN31 HN32
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    JNH             49
HETNAM     JNH 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2
HETNAM   2 JNH -(S)-CARBONITRILE
FORMUL      JNH    C20 H25 N3 O1

RESIDUE   JNK     56
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C1   C8   H4
CONECT      C5     3 C2   C9   H5
CONECT      C6     3 C2   C10  H6
CONECT      C7     3 C3   N11  N12
CONECT      C8     3 C4   N12  H8
CONECT      C9     3 C5   N13  N14
CONECT      C10    3 C6   N14  H10
CONECT      N11    3 C7   C15  H11
CONECT      N12    2 C7   C8
CONECT      N13    3 C9   C16  H13
CONECT      N14    2 C9   C10
CONECT      C15    3 N11  C17  C18
CONECT      C16    3 N13  C19  O20
CONECT      C17    3 C15  C21  H17
CONECT      C18    3 C15  C22  H18
CONECT      C19    4 C16  C23  C24  H19
CONECT      O20    1 C16
CONECT      C21    3 C17  C25  H21
CONECT      C22    3 C18  C25  H22
CONECT      C23    4 C19  C26 H231 H232
CONECT      C24    4 C19  C27 H241 H242
CONECT      C25    3 C21  C22  F31
CONECT      C26    4 C23  C28 H261 H262
CONECT      C27    4 C24  C28 H271 H272
CONECT      C28    4 C26  C27  O29  H28
CONECT      O29    2 C28  C30
CONECT      C30    4 O29 H301 H302 H303
CONECT      F31    1 C25
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H13    1 N13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    JNK             56
HETSYN     JNK 4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO-PHEN
HETSYN   2 JNK YLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE
HETNAM     JNK N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-ME
HETNAM   2 JNK THOXYCYCLOHEXANECARBOXAMIDE
FORMUL      JNK    C24 H25 F1 N4 O2

RESIDUE   JP1     41
CONECT      C2     3 C3   O9   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6  CL27
CONECT      C10    3 C11  C15  O9
CONECT      C11    3 C10  C12 CL16
CONECT      C12    3 C11  C13  H12
CONECT      C15    3 C10  C14  H15
CONECT      C19    3 O20  N21  N17
CONECT      C23    4 O24  C22 H231 H232
CONECT      C25    4 C26  O24 H251 H252
CONECT      C26    4 C25  N21 H261 H262
CONECT      O20    1 C19
CONECT      N21    3 C19  C26  C22
CONECT      O24    2 C23  C25
CONECT      C22    4 C23  N21 H221 H222
CONECT      N17    3 C19  C13  H17
CONECT      C13    3 C12  N17  C14
CONECT     CL16    1 C11
CONECT      C14    3 C15  C13  H14
CONECT      O9     2 C2   C10
CONECT      C1     3 C2   O7   C6
CONECT      O7     2 C1   HO7
CONECT      C6     3 C5   C1   H6
CONECT     CL27    1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H17    1 N17
CONECT      H14    1 C14
CONECT      HO7    1 O7
CONECT      H6     1 C6
END   
HET    JP1             41
HETNAM     JP1 N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOL
HETNAM   2 JP1 INE-4-CARBOXAMIDE
FORMUL      JP1    C17 H16 Cl2 N2 O4

RESIDUE   JPA     37
CONECT     CLL2    1 C4
CONECT      C4     3CLL2  C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   O1
CONECT      C2     3 C3   C1  CLL1
CONECT     CLL1    1 C2
CONECT      O1     2 C1   C9
CONECT      C9     3 O1   C8   C10
CONECT      C8     3 C9   O2   C7
CONECT      O2     2 C8   HO2
CONECT      C7     3 C8   C12  H7
CONECT      C12    3 C7   C11  C17
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      C17    3 C12  C18  C22
CONECT      C18    3 C17  C23  C19
CONECT      C23    4 C18 H231 H232 H233
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    JPA             37
HETNAM     JPA 4-(2,4-DICHLOROPHENOXY)-2'-METHYLBIPHENYL-3-OL
FORMUL      JPA    C19 H14 Cl2 O2

RESIDUE   JPC     45
CONECT      N1     3 C2   C5   C15
CONECT      C2     4 N1   C3   C4   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   H41  H42  H43
CONECT      C5     3 N1   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11 CL13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11 CL14
CONECT     CL13    1 C10
CONECT     CL14    1 C12
CONECT      C15    3 N1   C16  C19
CONECT      C16    3 C15  S17  C20
CONECT      S17    2 C16  C18
CONECT      C18    3 S17  C19  C23
CONECT      C19    3 C15  C18  H19
CONECT      C20    3 C16  O21  O22
CONECT      O21    2 C20  H21
CONECT      O22    1 C20
CONECT      C23    3 C18  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H19    1 C19
xxCONECT      H21    1 O21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    JPC             45
HETNAM     JPC 3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-PHENYLTHIOP
HETNAM   2 JPC HENE-2-CARBOXYLIC ACID
FORMUL      JPC    C21 H17 Cl2 N1 O3 S1

RESIDUE   JPJ     40
CONECT     CL20    1 C15
CONECT      C15    3CL20  C16  C14
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16 CL21  C22
CONECT     CL21    1 C17
CONECT      C22    3 C17  C19  H22
CONECT      C19    3 C22  C14  H19
CONECT      C14    3 C15  C19  O13
CONECT      O13    2 C14  C2
CONECT      C2     3 O13  C1   C3
CONECT      C1     3 C2   O22  C6
CONECT      O22    2 C1  HO22
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C18  H71  H72
CONECT      C18    4 C7   C28 H181 H182
CONECT      C28    3 C18  C27  C23
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C28  C24  H23
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT     HO22    1 O22
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
END   
HET    JPJ             40
HETNAM     JPJ 2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL
FORMUL      JPJ    C20 H16 Cl2 O2

RESIDUE   JPN     43
CONECT     CL24    1 C18
CONECT      C18    3CL24  C19  C17
CONECT      C19    3 C18  C20  H19
CONECT      C17    3 C18  C22  O16
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21 CL25
CONECT     CL25    1 C20
CONECT      O16    2 C17  C13
CONECT      C13    3 O16  C14  C12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C10  H15
CONECT      C10    3 C15  C11  C9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  O23
CONECT      O23    2 C12 HO23
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C3   H71  H72
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT     HO23    1 O23
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    JPN             43
HETNAM     JPN 2-(2,4-DICHLOROPHENOXY)-5-(3-PHENYLPROPYL)PHENOL
FORMUL      JPN    C21 H18 Cl2 O2

RESIDUE   JS4    106
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 H211 H212
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31  H5
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H4
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61  H61
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  C13
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62  H3
CONECT      C13    4 O52  C23  O43  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23  C63
CONECT      C33    4 C23  C43  O33  H33
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C13  C43
CONECT      C53    4 C43  O53 H531 H532
CONECT      O33    2 C33  C14
CONECT      O53    2 C53  H53
CONECT      C63    4 O23  C73 H631 H632
CONECT      C73    4 C63  N73 H731 H732
CONECT      N73    3 C73  C83  H73
CONECT      C83    4 N73  C15 H831 H832
CONECT      C15    4 C83  C25 H151 H152
CONECT      C25    4 C15  N25 H11A H12A
CONECT      N25    3 C25 H251 H252
CONECT      C14    4 O33  C24  O54  H14
CONECT      C24    4 C14  N24  C34  H24
CONECT      N24    3 C24 H241 H242
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34  H2
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44  H1
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  N64 H641 H642
CONECT      N64    3 C64 H21A  H22
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H31    1 C31
CONECT      H5     1 O31
CONECT      H41    1 C41
CONECT      H4     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H61    1 O61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT      H3     1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H53    1 O53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT      H73    1 N73
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H11A    1 C25
CONECT     H12A    1 C25
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H34    1 C34
CONECT      H2     1 O34
CONECT      H44    1 C44
CONECT      H1     1 O44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H21A    1 N64
CONECT      H22    1 N64
END   
HET    JS4            106
HETSYN     JS4 2"-O-[N-(3-(AMINOPROPYL)2-AMINOETHYL]PAROMOMYCIN; O-2-A
HETSYN   2 JS4 MINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[O-2,6-DIAM
HETSYN   3 JS4 INO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-2-O-(2
HETSYN   4 JS4 -(1,3-DIAMINOPROPYL)-ETHYL)-RIBOFURANOSYL-(1,5)-2-DEOXY
HETSYN   5 JS4 -D-STREPTAMINE
HETNAM     JS4 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5
HETNAM   2 JS4 S)-4-(2-(3-AMINOPROPYLAMINO)ETHOXY)-5-((1R,2R,3S,5R,6S)
HETNAM   3 JS4 -3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5-DIHYDROXY-
HETNAM   4 JS4 6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROX
HETNAM   5 JS4 YCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLO
HETNAM   6 JS4 XY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL
FORMUL      JS4    C28 H57 N7 O14

RESIDUE   JS5    113
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 H211 H212
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31  H3
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H2
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61  H61
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  C13
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62  H1
CONECT      C13    4 O52  O13  C23  H13
CONECT      O13    2 C13  C43
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23  C63
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33  C14
CONECT      C43    4 O13  C33  C53  H43
CONECT      C53    4 C43  O53 H531 H532
CONECT      O53    2 C53  H53
CONECT      C63    4 O23  C73 H631 H632
CONECT      C73    4 C63  N73 H731 H732
CONECT      N73    3 C73  C83  H73
CONECT      C83    4 N73  C15 H831 H832
CONECT      C15    4 C83  C25  C55  H15
CONECT      C25    4 C15  N25 H251 H252
CONECT      N25    3 C25  C35  H25
CONECT      C35    4 N25  C45 H351 H352
CONECT      C45    4 C35  C55 H451 H452
CONECT      C55    4 C15  C45 H551 H552
CONECT      C14    4 O33  C24  O54  H14
CONECT      C24    4 C14  N24  C34  H24
CONECT      N24    3 C24 H241 H242
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34  H4
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44  H5
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  N64 H11A H12A
CONECT      N64    3 C64 H641 H642
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H31    1 C31
CONECT      H3     1 O31
CONECT      H41    1 C41
CONECT      H2     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H61    1 O61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT      H1     1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H53    1 O53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT      H73    1 N73
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT      H15    1 C15
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H25    1 N25
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H34    1 C34
CONECT      H4     1 O34
CONECT      H44    1 C44
CONECT      H5     1 O44
CONECT      H54    1 C54
CONECT     H11A    1 C64
CONECT     H12A    1 C64
CONECT     H641    1 N64
CONECT     H642    1 N64
END   
HET    JS5            113
HETSYN     JS5 2"-O-[N-(3-(AMINOMETHYL)-PYRIDINE)-2-AMINOETHYL]PAROMOM
HETSYN   2 JS5 YCIN; O-2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-
HETSYN   3 JS5 [O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BE
HETSYN   4 JS5 TA-D-2-O-(3-ETHYLAMINOMETHYL)-PYRIDYL-(1,5)]-2-DEOXY-D-
HETSYN   5 JS5 STREPTAMINE
HETNAM     JS5 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5
HETNAM   2 JS5 S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-
HETNAM   3 JS5 3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-P
HETNAM   4 JS5 YRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)
HETNAM   5 JS5 -4-(2-((R)-PIPERIDIN-3-YLMETHYLAMINO)ETHOXY)-TETRAHYDRO
HETNAM   6 JS5 FURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL
FORMUL      JS5    C31 H61 N7 O14

RESIDUE   JST     32
CONECT      S1     2 C8   C9
CONECT      CL1    1 C3
CONECT      N1     2 N2   C7
CONECT      N2     3 N1   C9   HN2
CONECT      N3     2 C9   C10
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 CL1  C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 N1   C6   C8
CONECT      C8     4 S1   C7   H82  H81
CONECT      C9     3 S1   N2   N3
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12 H131 H132
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    JST             32
HETSYN     JST N-ALLYL-5-(4-CHLORO-PHENYL)-6H-1,3,4-THIADIAZIN-2-AMINE
HETNAM     JST BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIA
HETNAM   2 JST DIAZIN-2-YLIDENE]-AMINE
FORMUL      JST    C13 H14 Cl1 N3 S1

RESIDUE   JTP     63
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   N3   C30  C33
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O29
CONECT      C5     3 C4   C6   C28
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C21
CONECT      C9     3 C8   N10  C28
CONECT      N10    3 C9   C11  C20
CONECT      C11    3 N10  C12  C21
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  O18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    2 C13  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 N10  C19 H201 H202
CONECT      C21    3 C8   C11  C22
CONECT      C22    4 C21  C23  C27  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C22  C26 H271 H272
CONECT      C28    3 C5   C9   H28
CONECT      O29    1 C4
CONECT      C30    3 C2   O31  O32
CONECT      O31    1 C30
CONECT      O32    2 C30  H32
CONECT      C33    4 C2  H331 H332 H333
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H28    1 C28
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
xxCONECT      H32    1 O32
END   
HET    JTP             63
HETSYN     JTP 2-[(12-CYCLOHEXYL-6,7-DIHYDRO-5-OXA-7A-AZA-DIBENZO[A,E]
HETSYN   2 JTP AZULENE-9-CARBONYL)-AMINO]-2-METHYL-PROPIONIC ACID
HETNAM     JTP N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZ
HETNAM   2 JTP EPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE
FORMUL      JTP    C27 H30 N2 O4

RESIDUE    JY     68
CONECT      O2     2 C3  HO21
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O2   C2   C4   H31
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20 H171
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C21  C22 H201
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C27 H221 H222
CONECT      C23    3 C24  C28 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26  O1
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C22  C26  C28
CONECT      C28    3 C23  C27 H281
CONECT      O1     2 C25 HO11
CONECT     HO21    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     HO11    1 O1
END   
HET    JY              68
HETSYN     JY  22-(M-HYDROXYPHENYL)-23,24,25,26,27-PENTANOR VITAMIN D3
HETNAM     JY  3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-ETHY
HETNAM   2 JY  LIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-PHENOL
FORMUL      JY     C28 H38 O2

RESIDUE    K       1
END   
HET    K                1
HETNAM     K   POTASSIUM ION
FORMUL      K      K1 1+

RESIDUE   K01     46
CONECT      O21    1 C15
CONECT      C15    3 O21  C16  N14
CONECT      C16    3 C15  S17  C20
CONECT      S17    2 C16  C18
CONECT      C18    3 S17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C16  C19  H20
CONECT      N14    3 C15  C13 HN14
CONECT      C13    3 N14  S12  C5
CONECT      S12    2 C13  C7
CONECT      C7     3 S12  C6   C8
CONECT      C6     3 C7   C11  C5
CONECT      C11    4 C6   C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C7   C9   H81  H82
CONECT      C5     3 C13  C6   C4
CONECT      C4     3 C5   O22  N3
CONECT      O22    1 C4
CONECT      N3     3 C4   C2   C23
CONECT      C2     4 N3   C1   H21  H22
CONECT      C1     4 C2   H11  H12  H13
CONECT      C23    4 N3   C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN14    1 N14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    K01             46
HETNAM     K01 N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAH
HETNAM   2 K01 YDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
FORMUL      K01    C18 H22 N2 O2 S2

RESIDUE   K02     49
CONECT      O1     1 C13
CONECT      C13    3 O1   C14  N2
CONECT      C14    3 C13  S2   C17
CONECT      S2     2 C14  C15
CONECT      C15    3 S2   C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C14  C16  H17
CONECT      N2     3 C13  C12  H2
CONECT      C12    3 N2   S1   C4
CONECT      S1     2 C12  C6
CONECT      C6     3 S1   C5   C7
CONECT      C5     3 C6   C11  C4
CONECT      C11    4 C5   C9  H111 H112
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C8     4 C9   C7  H8C1 H8C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C4     3 C12  C5   C3
CONECT      C3     3 C4   O2   N1
CONECT      O2     1 C3
CONECT      N1     3 C3   C2   C18
CONECT      C2     4 N1   C1  H2C1 H2C2
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C18    4 N1   C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      H2     1 N2
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    K02             49
HETNAM     K02 (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMI
HETNAM   2 K02 NO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
FORMUL      K02    C19 H24 N2 O2 S2

RESIDUE   K03     52
CONECT      O12    1 C11
CONECT      C11    3 O12  C13  N10
CONECT      C13    3 C11  S17  C14
CONECT      S17    2 C13  C16
CONECT      C16    3 S17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      N10    3 C11  C9   H10
CONECT      C9     3 N10  S18  C8
CONECT      S18    2 C9   C19
CONECT      C19    3 S18  C26  C20
CONECT      C26    3 C19  C25  C8
CONECT      C25    4 C26  C22 H251 H252
CONECT      C22    4 C25  C24  C23  C21
CONECT      C24    4 C22 H241 H242 H243
CONECT      C23    4 C22 H231 H232 H233
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C19  C21 H201 H202
CONECT      C8     3 C9   C26  C6
CONECT      C6     3 C8   O7   N3
CONECT      O7     1 C6
CONECT      N3     3 C6   C4   C2
CONECT      C4     4 N3   C5  H4C1 H4C2
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT      C2     4 N3   C1  H2C1 H2C2
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      H10    1 N10
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    K03             52
HETNAM     K03 N,N-DIETHYL-5,5-DIMETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4
HETNAM   2 K03 ,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
FORMUL      K03    C20 H26 N2 O2 S2

RESIDUE   K05     41
CONECT      N1     2 N2   C11
CONECT      N2     3 N1   C3   HN2
CONECT      C3     3 N2   O3   C1'
CONECT      O3     1 C3
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  OH4
CONECT      C4'    3 C3'  C5'  OH3
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      OH3    2 C4' HOH3
CONECT      OH4    2 C3' HOH4
CONECT      C11    3 N1   C12 H112
CONECT      C12    3 C11  C13  C29
CONECT      C13    3 C12  O13  C14
CONECT      O13    2 C13  C10
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C25  H15
CONECT      C25    3 C15  C16  C29
CONECT      C16    3 C25  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C29  H19
CONECT      C29    3 C12  C25  C19
CONECT      C10    4 O13 H101 H102 H103
CONECT      HN2    1 N2
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HOH3    1 OH3
CONECT     HOH4    1 OH4
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    K05             41
HETNAM     K05 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLE
HETNAM   2 K05 NE]BENZOHYDRAZIDE
FORMUL      K05    C19 H16 N2 O4

RESIDUE   K1R     32
CONECT      N1     3 CA1 H1N1 H1N2
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    2 C1   H11
CONECT      O12    1 C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  SAG HG11 HG12
CONECT      OE1    1 SAG
CONECT      N2     3 CA2 H2N1 H2N2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   O21
CONECT      SAG    3 CG1  OE1  NAF
CONECT      NAF    3 SAG  SG2  HA
CONECT      O2     1 C2
CONECT      O21    2 C2   HO'
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 NAF  CB2
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      HA1    1 CA1
CONECT      H11    1 O11
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      HA2    1 CA2
CONECT      HA     1 NAF
CONECT      HO'    1 O21
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
END   
HET    K1R             32
HETSYN     K1R N-THIOSULFOXIMIDE
HETNAM     K1R (2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO}AMI
HETNAM   2 K1R NO)SULFINYL]BUTANOIC ACID
FORMUL      K1R    C7 H15 N3 O5 S2

RESIDUE   K21     62
CONECT      C1     3 C2   C6   O58
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   S14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C3   N11 H101 H102
CONECT      N11    3 C10  C12  C21
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  S14 H131 H132
CONECT      S14    2 C4   C13
CONECT      C21    3 N11  C22  O23
CONECT      C22    4 C21  C24 H221 H222
CONECT      O23    1 C21
CONECT      C24    4 C22  N27 H241 H242
CONECT      N27    3 C24  C30  C34
CONECT      C30    4 N27  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33  C43  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 N27  C33 H341 H342
CONECT      C43    4 C32  C52 H431 H432
CONECT      C45    3 C48  C52  H45
CONECT      C48    3 C45  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C43  C45  C51
CONECT      O58    2 C1   C59
CONECT      C59    4 O58 H591 H592 H593
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H45    1 C45
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
END   
HET    K21             62
HETSYN     K21 K201
HETNAM     K21 4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3,
HETNAM   2 K21 4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE
FORMUL      K21    C25 H32 N2 O2 S1

RESIDUE   K25     23
CONECT      C2     3 C3   C5   BR1
CONECT      C3     3 C2   C4   BR9
CONECT      C4     3 C3   C8  BR10
CONECT      C5     3 C2   C7  BR11
CONECT      N6     3 C8   C13  HN6
CONECT      C7     3 C5   C8   N14
CONECT      C8     3 C4   N6   C7
CONECT      C13    3 N6   N14  N15
CONECT      N14    2 C7   C13
CONECT      N15    3 C13  C16  C17
CONECT      C16    4 N15 H161 H162 H163
CONECT      C17    4 N15 H171 H172 H173
CONECT      BR1    1 C2
CONECT      BR9    1 C3
CONECT     BR10    1 C4
CONECT     BR11    1 C5
CONECT      HN6    1 N6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    K25             23
HETSYN     K25 DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMI
HETSYN   2 K25 NE
HETNAM     K25 4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE
FORMUL      K25    C9 H7 Br4 N3

RESIDUE   K37     19
CONECT      C1     3 C2   C4  BR11
CONECT      C2     3 C1   C3  BR12
CONECT      C3     3 C2   C7  BR13
CONECT      C4     3 C1   C6  BR10
CONECT      N5     3 C6   C9   HN5
CONECT      C6     3 C4   N5   C7
CONECT      C7     3 C3   C6   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 N5   N8   S
CONECT      S      2 C9   C11
CONECT      C11    4 S   H111 H112 H113
CONECT     BR10    1 C4
CONECT     BR11    1 C1
CONECT     BR12    1 C2
CONECT     BR13    1 C3
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    K37             19
HETSYN     K37 S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
HETNAM     K37 4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE
FORMUL      K37    C8 H4 Br4 N2 S1

RESIDUE   K44     24
CONECT      C1     3 C2   C4  BR11
CONECT      C2     3 C1   C3  BR12
CONECT      C3     3 C2   C7  BR13
CONECT      C4     3 C1   C6  BR10
CONECT      N5     2 C6   C9
CONECT      C6     3 C4   N5   C7
CONECT      C7     3 C3   C6   N8
CONECT      N8     3 C7   C9   C12
CONECT      C9     3 N5   N8   N10
CONECT      N10    3 C9   C11  C14
CONECT      C11    4 N10 H111 H112 H113
CONECT      C12    4 N8   C14 H121 H122
CONECT      C14    4 N10  C12 H141 H142
CONECT     BR10    1 C4
CONECT     BR11    1 C1
CONECT     BR12    1 C2
CONECT     BR13    1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    K44             24
HETSYN     K44 N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMI
HETSYN   2 K44 DAZOLE
HETNAM     K44 5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2-
HETNAM   2 K44 A]BENZIMIDAZOLE
FORMUL      K44    C10 H7 Br4 N3

RESIDUE   K57     74
CONECT      C1     3 C2   C6   H36
CONECT      C2     3 C1   C3   H37
CONECT      C3     3 C2   C4   H38
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   O33
CONECT      C7     4 C5   H32  H33  H34
CONECT      C8     3 C4   N9   O34
CONECT      N9     3 C8   C10  H31
CONECT      C10    4 N9   C11  C12  H23
CONECT      C11    4 C10  C19  H24  H25
CONECT      C12    4 C10  C13  O25  H22
CONECT      C13    3 C12  N14  O26
CONECT      N14    3 C13  C15  C18
CONECT      C15    4 N14  C16  C29  H11
CONECT      C16    4 C15  S17  C27  C28
CONECT      S17    2 C16  C18
CONECT      C18    4 N14  S17  H19  H20
CONECT      C19    3 C11  C20  C24
CONECT      C20    3 C19  C21  H30
CONECT      C21    3 C20  C22  H29
CONECT      C22    3 C21  C23  H28
CONECT      C23    3 C22  C24  H27
CONECT      C24    3 C19  C23  H26
CONECT      O25    2 C12  H21
CONECT      O26    1 C13
CONECT      C27    4 C16  H13  H14  H15
CONECT      C28    4 C16  H16  H17  H18
CONECT      C29    3 C15  N30  O32
CONECT      N30    3 C29  C31  H10
CONECT      C31    4 N30  C35  C67  C71
CONECT      O32    1 C29
CONECT      O33    2 C6   H35
CONECT      O34    1 C8
CONECT      C35    4 C31  H7   H8   H9
CONECT      C67    4 C31  H1   H2   H3
CONECT      C71    4 C31  H4   H5   H6
CONECT      H36    1 C1
CONECT      H37    1 C2
CONECT      H38    1 C3
CONECT      H32    1 C7
CONECT      H33    1 C7
CONECT      H34    1 C7
CONECT      H31    1 N9
CONECT      H23    1 C10
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H22    1 C12
CONECT      H11    1 C15
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H30    1 C20
CONECT      H29    1 C21
CONECT      H28    1 C22
CONECT      H27    1 C23
CONECT      H26    1 C24
CONECT      H21    1 O25
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H10    1 N30
CONECT      H35    1 O33
CONECT      H7     1 C35
CONECT      H8     1 C35
CONECT      H9     1 C35
CONECT      H1     1 C67
CONECT      H2     1 C67
CONECT      H3     1 C67
CONECT      H4     1 C71
CONECT      H5     1 C71
CONECT      H6     1 C71
END   
HET    K57             74
HETSYN     K57 KNI-577, (R)-N-TERT-BUTYL-3-[(2S,3S)-2-HYDROXY-3-(3-HYD
HETSYN   2 K57 ROXY-2-METHYLBENZOYL)AMINO-4-PHENYLBUTANOYL]-5,5-DIMETH
HETSYN   3 K57 YL-1,3-THIAZOLIDINE-4-CARBOXAMIDE
HETNAM     K57 3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN
HETNAM   2 K57 YL-BUTYRYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
HETNAM   3 K57  TERT-BUTYLAMIDE
FORMUL      K57    C28 H37 N3 O5 S1

RESIDUE   K64     78
CONECT      C1     3 C2   C6   H33
CONECT      C2     3 C1   C3   H32
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   O60
CONECT      C9     4 C5   H35  H36  H37
CONECT      C13    3 C4   N14  O62
CONECT      N14    3 C13  C15  H30
CONECT      C15    4 N14  C16  C17  H22
CONECT      C16    4 C15  C27  H23  H24
CONECT      C17    3 C15  C19  O41
CONECT      C19    4 C17  N20  O44  H20
CONECT      N20    3 C19  C21  C24
CONECT      C21    4 N20  C22  C53  H11
CONECT      C22    4 C21  S23  C45  C49
CONECT      S23    2 C22  C24
CONECT      C24    4 N20  S23  H12  H13
CONECT      C27    3 C16  C30  C34
CONECT      C30    3 C27  C31  H25
CONECT      C31    3 C30  C32  H26
CONECT      C32    3 C31  C33  H27
CONECT      C33    3 C32  C34  H28
CONECT      C34    3 C27  C33  H29
CONECT      O41    1 C17
CONECT      O44    2 C19  H21
CONECT      C45    4 C22  H14  H15  H16
CONECT      C49    4 C22  H17  H18  H19
CONECT      C53    3 C21  N55  O57
CONECT      N55    3 C53  C56  H10
CONECT      C56    4 N55  C63  H8   H9
CONECT      O57    1 C53
CONECT      O60    2 C6   H34
CONECT      O62    1 C13
CONECT      C63    3 C56  C66  C70
CONECT      C66    3 C63  C67  H7
CONECT      C67    3 C66  C68  H6
CONECT      C68    3 C67  C69  H5
CONECT      C69    3 C68  C70  H4
CONECT      C70    3 C63  C69  C75
CONECT      C75    4 C70  H1   H2   H3
CONECT      H33    1 C1
CONECT      H32    1 C2
CONECT      H31    1 C3
CONECT      H35    1 C9
CONECT      H36    1 C9
CONECT      H37    1 C9
CONECT      H30    1 N14
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H20    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H21    1 O44
CONECT      H14    1 C45
CONECT      H15    1 C45
CONECT      H16    1 C45
CONECT      H17    1 C49
CONECT      H18    1 C49
CONECT      H19    1 C49
CONECT      H10    1 N55
CONECT      H8     1 C56
CONECT      H9     1 C56
CONECT      H34    1 O60
CONECT      H7     1 C66
CONECT      H6     1 C67
CONECT      H5     1 C68
CONECT      H4     1 C69
CONECT      H1     1 C75
CONECT      H2     1 C75
CONECT      H3     1 C75
END   
HET    K64             78
HETSYN     K64 (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-HYDROX
HETSYN   2 K64 Y-2-METHYLBENZOYL) AMINO-4-PHENYLBUTANOYL]-5,5-DIMETHYL
HETSYN   3 K64 -1,3-THIAZOLIDINE-4-CARBOXAMIDE
HETNAM     K64 3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN
HETNAM   2 K64 YL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACI
HETNAM   3 K64 D 2-METHYL-BENZYLAMIDE
FORMUL      K64    C32 H37 N3 O5 S1

RESIDUE   KAB    142
CONECT      O5     2 C7   HO2
CONECT      C7     4 O5   C6   C8   H7
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C36  C4   H5
CONECT      C36    4 C5  H361 H362 H363
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   C48
CONECT      C48    4 O3   N1   O4   H48
CONECT      N1     3 C48 HN11 HN12
CONECT      O4     2 C48  HO1
CONECT      C2     4 C3   C1   H21 H22A
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C24
CONECT      C8     4 C7   C37  C9   H8
CONECT      C37    4 C8  H371 H372 H373
CONECT      C9     4 C8   O6   C10  H9
CONECT      O6     2 C9   C47
CONECT      C47    4 O6  H471 H472 H473
CONECT      C10    3 C9   C11  N2
CONECT      C11    3 C10  O7  H111
CONECT      O7     2 C11  C12
CONECT      N2     2 C10  C12
CONECT      C12    3 O7   N2   C13
CONECT      C13    3 C12  C14  N3
CONECT      C14    3 C13  O8   H14
CONECT      O8     2 C14  C15
CONECT      N3     2 C13  C15
CONECT      C15    3 O8   N3   C16
CONECT      C16    3 C15  N4   C17
CONECT      N4     2 C16  C18
CONECT      C17    3 C16  O9   H17
CONECT      O9     2 C17  C18
CONECT      C18    3 N4   O9   C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  O10  C23  H22
CONECT      O10    2 C22  C46
CONECT      C46    4 O10 H461 H462 H463
CONECT      C23    4 C22  C38  C24  H23
CONECT      C38    4 C23 H381 H382 H383
CONECT      C24    4 O2   C23  C25  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O11  C27  H26
CONECT      O11    2 C26  C45
CONECT      C45    4 O11 H451 H452 H453
CONECT      C27    4 C26  C39  C28  H27
CONECT      C39    4 C27 H391 H392 H393
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    3 C29  O12  C31
CONECT      O12    1 C30
CONECT      C31    4 C30  C40  C32  H31
CONECT      C40    4 C31 H401 H402 H403
CONECT      C32    4 C31  O13  C33  H32
CONECT      O13    2 C32  C44
CONECT      C44    4 O13 H441 H442 H443
CONECT      C33    4 C32  C41  C34  H33
CONECT      C41    4 C33 H411 H412 H413
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  N5   H35
CONECT      N5     3 C35  C43  C42
CONECT      C43    4 N5  H431 H432 H433
CONECT      C42    4 N5   O14 H421 H422
CONECT      O14    2 C42  HO3
CONECT      H7     1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H48    1 C48
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H8     1 C8
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H9     1 C9
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H111    1 C11
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H23    1 C23
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H27    1 C27
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 C31
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H32    1 C32
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H33    1 C33
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      HO1    1 O4
CONECT      HO2    1 O5
CONECT      HO3    1 O14
END   
HET    KAB            142
HETNAM     KAB KABIRAMIDE C
FORMUL      KAB    C48 H75 N5 O14

RESIDUE   KAG     48
CONECT      OP3    2 P    HO1
CONECT      OP1    2 P    HO2
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  C1' H2''  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N3   N1   N2
CONECT      N2     3 C2   C1A  H2
CONECT      C1A    4 N2   C1M  C2B  H1A
CONECT      C1M    4 C1A  H1M  H2M  H3M
CONECT      C2B    4 C1A  C3G  H2B  H1B
CONECT      C3G    3 C2B  O2G  H3G
CONECT      O2G    1 C3G
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2''    1 C2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H1A    1 C1A
CONECT      H1M    1 C1M
CONECT      H2M    1 C1M
CONECT      H3M    1 C1M
CONECT      H2B    1 C2B
CONECT      H1B    1 C2B
CONECT      H3G    1 C3G
xxCONECT      HO1    1 OP3
xxCONECT      HO2    1 OP1
CONECT      HO3    1 O3'
END   
HET    KAG             48
HETNAM     KAG 2'-DEOXY-N-[(1S)-1-METHYL-3-OXOPROPYL]GUANOSINE 5'-PHOS
HETNAM   2 KAG PHATE
FORMUL      KAG    C14 H20 N5 O8 P1

RESIDUE   KAH     23
CONECT      C4     4 C5   C3   OXT  H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5  HN51 HN52
CONECT      C6     4 C5   HC1  HC2  HC3
CONECT      C3     4 C4   C2  HC31 HC32
CONECT      C2     4 C3   C1  HC21 HC22
CONECT      C1     3 C2   O1   OH1
CONECT      O1     2 C1   H1
CONECT      OH1    1 C1
CONECT      OXT    2 C4   HXT
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HC1    1 C6
CONECT      HC2    1 C6
CONECT      HC3    1 C6
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      H1     1 O1
CONECT      HXT    1 OXT
END   
HET    KAH             23
HETSYN     KAH 4-KETO-5-AMINO-HEXANOIC ACID
HETNAM     KAH 5-AMINO-4-HYDROXYHEXANOIC ACID
FORMUL      KAH    C6 H13 N1 O3

RESIDUE   KAI     32
CONECT      N      3 CD   CA   HN1
CONECT      CD     4 N    CG   HD1  HD2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2 HD21 HD22 HD23
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CB1  CG   HB
CONECT      CB1    4 CB   CG1 HB11 HB12
CONECT      CG     4 CD   CB   CG2  HG
CONECT      CG1    3 CB1  OD1  OD2
CONECT      CG2    4 CD1  CD2  CG   HG2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OD1    2 CG1 HOD1
CONECT      OD2    1 CG1
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG     1 CG
CONECT      HG2    1 CG2
xxCONECT     HOD1    1 OD1
CONECT      HXT    1 OXT
END   
HET    KAI             32
HETNAM     KAI 3-CARBOXYMETHYL-4-ISOPROPYL-PYRROLIDINE-2-CARBOXYLIC AC
HETNAM   2 KAI ID
FORMUL      KAI    C10 H17 N1 O4

RESIDUE   KAM     55
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  HA21 HA22 HA23
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N9C H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   HC6
CONECT      C5A    4 C5   OP4 HA51 HA52
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N9C    3 C4A  C8C HNC9
CONECT      C9C    4 C8C HC91 HC92 HC93
CONECT      C8C    4 N9C  C9C  C7C  HC8
CONECT      C7C    3 C8C  O7C  C6C
CONECT      O7C    1 C7C
CONECT      C6C    4 C7C  C5C HC61 HC62
CONECT      C5C    4 C6C  C4C HC51 HC52
CONECT      C4C    4 C5C  C3C HC41 HC42
CONECT      C3C    4 C4C  C2C HC31 HC32
CONECT      C2C    4 C3C  C1C HC21 HC22
CONECT      C1C    3 C2C  O1C  O2C
CONECT      O1C    2 C1C HOC1
CONECT      O2C    1 C1C
CONECT     HA21    1 C2A
CONECT     HA22    1 C2A
CONECT     HA23    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HC6    1 C6
CONECT     HA51    1 C5A
CONECT     HA52    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HNC9    1 N9C
CONECT     HC91    1 C9C
CONECT     HC92    1 C9C
CONECT     HC93    1 C9C
CONECT      HC8    1 C8C
CONECT     HC61    1 C6C
CONECT     HC62    1 C6C
CONECT     HC51    1 C5C
CONECT     HC52    1 C5C
CONECT     HC41    1 C4C
CONECT     HC42    1 C4C
CONECT     HC31    1 C3C
CONECT     HC32    1 C3C
CONECT     HC21    1 C2C
CONECT     HC22    1 C2C
xxCONECT     HOC1    1 O1C
END   
HET    KAM             55
HETSYN     KAM N-PYRIDOXYL-7-KETO-8-AMINOPELARGONIC ACID-5'-MONOPHOSPH
HETSYN   2 KAM ATE
HETNAM     KAM N-[7-KETO-8-AMINOPELARGONIC ACID]-[3-HYDROXY-2-METHYL-5
HETNAM   2 KAM -PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE]
FORMUL      KAM    C17 H27 N2 O8 P1

RESIDUE   KAN     69
CONECT      C1     4 C2   O5   O9   H1
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   C5   O8   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   N1   H61  H62
CONECT      C7     4 C8   C12  N3   H7
CONECT      C8     4 C7   C9   O11  H8
CONECT      C9     4 C8   C10  O10  H9
CONECT      C10    4 C9   C11  O9   H10
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C7   C11 H121 H122
CONECT      C13    4 C14  O11  O12  H13
CONECT      C14    4 C13  C15  O13  H14
CONECT      C15    4 C14  C16  N4   H15
CONECT      C16    4 C15  C17  O14  H16
CONECT      C17    4 C16  C18  O12  H17
CONECT      C18    4 C17  O15 H181 H182
CONECT      N1     3 C6  HN11 HN12
CONECT      N2     3 C11 HN21 HN22
CONECT      N3     3 C7  HN31 HN32
CONECT      N4     3 C15 HN41 HN42
CONECT      O5     2 C1   C5
CONECT      O6     2 C2   HO6
CONECT      O7     2 C3   HO7
CONECT      O8     2 C4   HO8
CONECT      O9     2 C1   C10
CONECT      O10    2 C9   HO1
CONECT      O11    2 C8   C13
CONECT      O12    2 C13  C17
CONECT      O13    2 C14  HO3
CONECT      O14    2 C16  HO4
CONECT      O15    2 C18  HO5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO1    1 O10
CONECT      HO3    1 O13
CONECT      HO4    1 O14
CONECT      HO5    1 O15
END   
HET    KAN             69
HETNAM     KAN KANAMYCIN A
FORMUL      KAN    C18 H36 N4 O11

RESIDUE   KAP     30
CONECT      CA     4 C    CB   HA2  HA1
CONECT      C      3 CA   OI1  OI2
CONECT      OI1    2 C    HO1
CONECT      OI2    1 C
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     4 CB   CD   HG2  HG1
CONECT      CD     4 CG   CE   HD2  HD1
CONECT      CE     4 CD   CZ   HE2  HE1
CONECT      CZ     3 CE   CH   O
CONECT      CH     4 CZ   CS   N    HH
CONECT      CS     4 CH   HS3  HS2  HS1
CONECT      O      1 CZ
CONECT      N      3 CH   H1   H2
CONECT      HA2    1 CA
CONECT      HA1    1 CA
CONECT      HO1    1 OI1
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG2    1 CG
CONECT      HG1    1 CG
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HH     1 CH
CONECT      HS3    1 CS
CONECT      HS2    1 CS
CONECT      HS1    1 CS
CONECT      H1     1 N
CONECT      H2     1 N
END   
HET    KAP             30
HETNAM     KAP 7-KETO-8-AMINOPELARGONIC ACID
FORMUL      KAP    C9 H17 N1 O3

RESIDUE   KAR    115
CONECT      O1     1 C11
CONECT      C11    3 O1   O2   C10
CONECT      O2     2 C11  C9
CONECT      C9     4 O2   H91  H92  H93
CONECT      C10    4 C11  C12  C13  C8
CONECT      C12    3 C10  C14  C18
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  C21
CONECT      C18    3 C12  O19  C17
CONECT      O19    2 C18  C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  N24
CONECT      N24    3 C16  C25  C22
CONECT      C25    4 N24 H251 H252 H253
CONECT      C22    4 N24  C21  C26  H22
CONECT      C21    4 C15  C22  C23  C27
CONECT      C23    4 C21  C31 H231 H232
CONECT      C27    4 C21  N30  C29  H27
CONECT      N30    3 C27  C34  C31
CONECT      C34    4 N30  C33 H341 H342
CONECT      C31    4 C23  N30 H311 H312
CONECT      C29    4 C27  C32  C35  C28
CONECT      C32    3 C29  C33  H32
CONECT      C33    3 C34  C32  H33
CONECT      C35    4 C29  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT      C26    4 C22  C83  C28  O61
CONECT      C83    3 C26  O4   N85
CONECT      O4     1 C83
CONECT      C28    4 C29  C26 H281 H282
CONECT      O61    2 C26  C24
CONECT      C24    3 O61  O3   N85
CONECT      O3     1 C24
CONECT      N85    3 C83  C24  C19
CONECT      C19    4 N85  C30 H191 H192
CONECT      C30    4 C19  CL1 H301 H302
CONECT      CL1    1 C30
CONECT      C13    4 C10  C41 H131 H132
CONECT      C41    4 C13  C91  C92  H41
CONECT      C91    4 C41  N48 H911 H912
CONECT      C92    4 C41  C46 H921 H922
CONECT      C46    4 C92  O10  C94  C95
CONECT      O10    2 C46  H10
CONECT      C94    4 C46  C45 H941 H942
CONECT      C45    4 C94 H451 H452 H453
CONECT      C95    4 C46  N48 H951 H952
CONECT      N48    3 C91  C95  C90
CONECT      C90    4 N48  C89 H901 H902
CONECT      C89    4 C90  C7  H891 H892
CONECT      C7     3 C89  C3   C8
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      N9     3 C4   C8   HN9
CONECT      C8     3 C10  C7   N9
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   H6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H17    1 C17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H27    1 C27
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H41    1 C41
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT      H10    1 O10
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H901    1 C90
CONECT     H902    1 C90
CONECT     H891    1 C89
CONECT     H892    1 C89
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
END   
HET    KAR            115
HETNAM     KAR 3"-(BETA-CHLOROETHYL)-2",4"-DIOXO-3, 5"-SPIRO-OXAZOLIDI
HETNAM   2 KAR NO-4-DEACETOXY-VINBLASTINE
FORMUL      KAR    C46 H56 Cl1 N5 O7

RESIDUE   KBG     22
CONECT      OAK    2 CAJ HOAK
CONECT      CAJ    4 OAK  CAI  CAD  HAJ
CONECT      CAI    4 CAJ  OAL  CAH  HAI
CONECT      OAL    2 CAI HOAL
CONECT      CAH    3 CAI  OAG  CAB
CONECT      OAG    1 CAH
CONECT      CAB    4 CAH  OAA  OAC  HAB
CONECT      OAA    2 CAB HOAA
CONECT      OAC    2 CAB  CAD
CONECT      CAD    4 CAJ  OAC  CAE  HAD
CONECT      CAE    4 CAD  OAF HAE1 HAE2
CONECT      OAF    2 CAE HOAF
CONECT     HOAK    1 OAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT     HOAL    1 OAL
CONECT      HAB    1 CAB
CONECT     HOAA    1 OAA
CONECT      HAD    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HOAF    1 OAF
END   
HET    KBG             22
HETSYN     KBG BETA-D-ARABINO-HEXOPYRANOS-2-ULOSE
HETNAM     KBG 2-KETO-BETA-D-GLUCOSE
FORMUL      KBG    C6 H10 O6

RESIDUE   KCP     39
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3  H3'1 H3'2 H3'3
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  HO4
CONECT      O4B    1 C4'
CONECT      N5     3 C4   C6   H5
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9A  O9B
CONECT      O9A    1 C8
CONECT      O9B    2 C8   HO9
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
xxCONECT      HO4    1 O4A
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO9    1 O9B
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    KCP             39
HETSYN     KCP HYDROLYZED CEPHALOTHIN
HETNAM     KCP 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METH
HETNAM   2 KCP YL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      KCP    C14 H16 N2 O5 S2

RESIDUE   KCQ     26
CONECT      OAD    1 CD2
CONECT      CD2    3 OAD  NAH  CG
CONECT      NAH    3 CD2  CAE  HAH
CONECT      CAE    4 NAH  CD1 HAE1 HAE2
CONECT      CD1    4 CAE  CG  HD11 HD12
CONECT      CG     4 CD2  CD1  CB   HG
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    CMK
CONECT      O      1 C
CONECT      CMK    4 C   HMK1 HMK2 HMK3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT     HMK3    1 CMK
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HAH    1 NAH
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
END   
HET    KCQ             26
HETNAM     KCQ (3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE
FORMUL      KCQ    C8 H14 N2 O2

RESIDUE   KCX     27
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CX   HZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CX     3 NZ   OQ1  OQ2
CONECT      OXT    2 C    HXT
CONECT      OQ1    1 CX
CONECT      OQ2    2 CX   HQ2
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HXT    1 OXT
CONECT      HQ2    1 OQ2
END   
HET    KCX             27
HETNAM     KCX LYSINE NZ-CARBOXYLIC ACID
FORMUL      KCX    C7 H14 N2 O4

RESIDUE   KDA     37
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1   H1A
CONECT      O1B    1 C1
CONECT      C2     4 C1   C3   O6   O2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      O2     2 C2   C9
CONECT      C9     4 O2   C10  H91  H92
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10 H111 H112
CONECT      H1A    1 O1A
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    KDA             37
HETNAM     KDA (3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL
FORMUL      KDA    C11 H18 O8

RESIDUE   KDG     22
CONECT      O1B    2 C1   H1B
CONECT      C1     4 O1B  C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      O5     1 C5
CONECT      C5     3 C4   O5   C6
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    2 C6   H6A
CONECT      O6B    1 C6
CONECT      H1B    1 O1B
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H6A    1 O6A
END   
HET    KDG             22
HETNAM     KDG 2-KETO-3-DEOXYGLUCONATE
FORMUL      KDG    C6 H10 O6

RESIDUE   KDO     30
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1B
CONECT      C2     4 C1   O2   C3   O6
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      H1B    1 O1B
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
END   
HET    KDO             30
HETNAM     KDO 3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID
FORMUL      KDO    C8 H14 O8

RESIDUE   KE4     46
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C5A
CONECT      C5A    4 OP4  C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      N4A    3 C4A  CA  HN4A
CONECT      CA     4 N4A  C    CB   HA
CONECT      C      4 CA   N5   H1   H2
CONECT      N5     3 C   HN51 HN52
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HN4A    1 N4A
CONECT      HA     1 CA
CONECT      H1     1 C
CONECT      H2     1 C
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    KE4             46
HETNAM     KE4 (4R)-5-AMINO-4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)M
HETNAM   2 KE4 ETHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID
FORMUL      KE4    C13 H22 N3 O7 P1

RESIDUE   KEF     45
CONECT      C14    3 O15  C19  C13
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  H16
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C14  C17  H19
CONECT      C18    4 O17 H183 H182 H181
CONECT      O17    2 C18  N16
CONECT      N16    2 O17  C13
CONECT      C4'    3 C4   O4A  O4B
CONECT      C3'    4 C3   O3' H3'2 H3'1
CONECT      C11    3 C13  N10  O12
CONECT      C13    3 C14  N16  C11
CONECT      C2     3 C3   S1   H2
CONECT      C3     3 C3'  C2   C4
CONECT      C4     4 C4'  C3   N5   H4
CONECT      C6     4 C7   N5   S1   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   N5   O9
CONECT      N10    3 C11  C7   H10
CONECT      N5     3 C4   C6   C8
CONECT      O4A    2 C4'  H4O
CONECT      O4B    1 C4'
CONECT      O12    1 C11
CONECT      O9     1 C8
CONECT      S1     2 C2   C6
CONECT      O3'    2 C3'  C31
CONECT      C31    3 O3'  O31  N31
CONECT      O31    1 C31
CONECT      N31    3 C31 HN31 HN32
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H3'2    1 C3'
CONECT     H3'1    1 C3'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 N10
xxCONECT      H4O    1 O4A
CONECT     HN31    1 N31
CONECT     HN32    1 N31
END   
HET    KEF             45
HETSYN     KEF (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-(METHOXYI
HETSYN   2 KEF MINO)ACETAMIDO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-3-E
HETSYN   3 KEF NE-2-CARBOXYLIC ACID; (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2
HETSYN   4 KEF -(2-FURYL)-2-(METHOXYIMINO)ACETAMIDO] CEPH-3-EM-4-CARBO
HETSYN   5 KEF XYLIC ACID
HETNAM     KEF CEFUROXIME (OCT-3-ENE FORM)
FORMUL      KEF    C16 H16 N4 O8 S1

RESIDUE   KEG     53
CONECT      P1     4 O17  O18  O19  O21
CONECT      O1     1 W1
CONECT      O2     1 W2
CONECT      O5     1 W3
CONECT      O6     1 W4
CONECT      O7     1 W5
CONECT      O8     1 W6
CONECT      O9     1 W7
CONECT      O10    1 W8
CONECT      O11    1 W9
CONECT      O12    1 W10
CONECT      O13    1 W11
CONECT      O14    1 W12
CONECT      O17    4 W1   W5   W9   P1
CONECT      O18    4 W2   W6   W10  P1
CONECT      O19    4 W7   W8   W11  P1
CONECT      O21    4 W3   W4   W12  P1
CONECT      O23    2 W1   W5
CONECT      O24    2 W2   W6
CONECT      O25    2 W1   W3
CONECT      O26    2 W2   W4
CONECT      O27    2 W1   W9
CONECT      O28    2 W2   W10
CONECT      O29    2 W1   W7
CONECT      O30    2 W2   W8
CONECT      O31    2 W3   W4
CONECT      O32    2 W5   W6
CONECT      O33    2 W3   W7
CONECT      O34    2 W4   W8
CONECT      O35    2 W5   W9
CONECT      O36    2 W6   W10
CONECT      O37    2 W3   W12
CONECT      O38    2 W4   W12
CONECT      O39    2 W5   W11
CONECT      O40    2 W6   W11
CONECT      O41    2 W7   W8
CONECT      O42    2 W9   W10
CONECT      O43    2 W7   W11
CONECT      O44    2 W8   W11
CONECT      O45    2 W9   W12
CONECT      O46    2 W10  W12
END   
HET    KEG             53
HETNAM     KEG 12-TUNGSTOPHOSPHATE
FORMUL      KEG    O40 P1 W12

RESIDUE   KET     40
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   N    H4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N      2 C4A  CA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N1
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    KET             40
HETSYN     KET PYRIDOXYLIDENE-ASPARTIC ACID-5-MONOPHOSPHATE
HETNAM     KET 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y
HETNAM   2 KET LMETHYLENE)-AMINO]-SUCCINIC ACID
FORMUL      KET    C12 H16 N2 O9 P1 1+

RESIDUE   KEU     68
CONECT      O4     2 C21  HO4
CONECT      C21    3 O4   O5   C20
CONECT      O5     1 C21
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C17 H191 H192
CONECT      C17    4 C19  N    C18  H17
CONECT      N      3 C17  C    HN
CONECT      C      3 N    O    C14
CONECT      O      1 C
CONECT      C14    3 C    C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C16  C10
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C10    4 C11  C1   C5   H10
CONECT      C1     4 C10  C2   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C9   C7   H4
CONECT      C9     3 C4   O1   N3
CONECT      O1     1 C9
CONECT      N3     3 C9   C8   HN3
CONECT      C8     4 N3   N2   N1   H8
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     3 C8   C7   HN1
CONECT      C7     4 C4   N1   N8   H7
CONECT      N8     3 C7  HN61 HN62
CONECT      C5     4 C10  OA2  OA1  C6
CONECT      OA2    2 C5   HA2
CONECT      OA1    2 C5   HA1
CONECT      C6     4 C5   F2   F1   F
CONECT      F2     1 C6
CONECT      F1     1 C6
CONECT      F      1 C6
CONECT      C18    3 C17  O3   O2
CONECT      O3     1 C18
CONECT      O2     2 C18  HO2
CONECT      HO4    1 O4
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H17    1 C17
CONECT      HN     1 N
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H10    1 C10
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT     HN61    1 N8
CONECT     HN62    1 N8
CONECT      HA2    1 OA2
CONECT      HA1    1 OA1
CONECT      HO2    1 O2
END   
HET    KEU             68
HETSYN     KEU 10-CF3C(OH)2-DDACTHF, HYDROLYZED FORM OF 10-TRIFLUOROAC
HETSYN   2 KEU ETYL-5,10-DIDEAZA-ACYCLIC-5,6,7,8-TETRAHYDROFOLIC ACID
HETNAM     KEU N-{4-[(1R)-4-[(2R,4R,5S)-2,4-DIAMINO-6-OXOHEXAHYDROPYRI
HETNAM   2 KEU MIDIN-5-YL]-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYL)BUTYL
HETNAM   3 KEU ]BENZOYL}-D-GLUTAMIC ACID
FORMUL      KEU    C22 H30 F3 N5 O8

RESIDUE   KGR     19
CONECT      O1B    1 C1
CONECT      O1A    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   C5   H41  H42
CONECT      O5     1 C5
CONECT      C5     3 C4   O5   C6
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    1 C6
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    KGR             19
HETNAM     KGR 5-KETO-4-DEOXYGLUCARATE
FORMUL      KGR    C6 H6 O7 2-

RESIDUE   KGY     62
CONECT      S1     4 C2   O3   O4   N11
CONECT      C2     3 S1   C5   C6
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C5     3 C2   N7   C8
CONECT      C6     3 C2   O9   C10
CONECT      N7     2 C5   O9
CONECT      C8     4 C5   H81  H82  H83
CONECT      O9     2 C6   N7
CONECT      C10    4 C6  H101 H102 H103
CONECT      N11    3 S1   C12  C16
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C17  C18
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N11  C15 H161 H162
CONECT      C17    3 C14  O19  N20
CONECT      C18    4 C14  S21 H181 H182
CONECT      O19    1 C17
CONECT      N20    3 C17  O35 HN20
CONECT      S21    4 C18  O22  O23  C24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      C24    3 S21  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  O30
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    2 C27  C31
CONECT      C31    4 O30  C32 H311 H312
CONECT      C32    2 C31  C33
CONECT      C33    2 C32  C34
CONECT      C34    4 C33 H341 H342 H343
CONECT      O35    2 N20 HO35
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN20    1 N20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     HO35    1 O35
END   
HET    KGY             62
HETNAM     KGY 4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,
HETNAM   2 KGY 5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4
HETNAM   3 KGY -CARBOXAMIDE
FORMUL      KGY    C22 H27 N3 O8 S2

RESIDUE   KH1     81
CONECT      O2     2 C3   HO2
CONECT      C1     4 C2   C10  O1   HC1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 O2   C2   C4   HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11 HC91 HC92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      O1     2 C1   HO1
CONECT      C20    4 C17  O4   C21  H20
CONECT      O4     2 C20  C22
CONECT      C22    4 O4   C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C25    4 O3   C26  C27  C24
CONECT      O3     2 C25  HO3
CONECT      C26    4 C25  C29 H261 H262
CONECT      C27    4 C25  C28 H271 H272
CONECT      C21    4 C20 H211 H212 H213
CONECT      C24    4 C23  C25 H241 H242
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C26 H291 H292 H293
CONECT      HO2    1 O2
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO1    1 O1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HO3    1 O3
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    KH1             81
HETSYN     KH1 1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO VIT
HETSYN   2 KH1 AMIN D3
HETNAM     KH1 5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHY
HETNAM   2 KH1 L-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CY
HETNAM   3 KH1 CLOHEXANE-1,3-DIOL
FORMUL      KH1    C29 H48 O4

RESIDUE   KHA     45
CONECT      O1     1 C8
CONECT      C8     3 O1   N1   C6
CONECT      N1     3 C8   C9   H1
CONECT      C9     4 N1   C10 H9C1 H9C2
CONECT      C10    4 C9   O2  H101 H102
CONECT      O2     2 C10  H2
CONECT      C6     3 C8   C3   C2
CONECT      C3     3 C6   C1   H3
CONECT      C1     3 C3   C4   HB
CONECT      C2     3 C6   C5   HA
CONECT      C5     3 C2   C4   H5
CONECT      C4     3 C1   C5   C7
CONECT      C7     4 C4   N2  H7C1 H7C2
CONECT      N2     4 C7   C11  C16  C15
CONECT      C11    4 N2  H111 H112 H113
CONECT      C16    4 N2   C12 H161 H162
CONECT      C15    4 N2   C13 H151 H152
CONECT      C13    4 C15  C14 H131 H132
CONECT      C14    4 C13  C12 H141 H142
CONECT      C12    4 C16  C14 H121 H122
CONECT      H1     1 N1
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      HB     1 C1
CONECT      HA     1 C2
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    KHA             45
HETNAM     KHA 1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1-METHYLP
HETNAM   2 KHA IPERIDINIUM
FORMUL      KHA    C16 H25 N2 O2 1+

RESIDUE   KHO     37
CONECT      C1     4 O4   C2   O5   H1
CONECT      O4     2 C1   HO4
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O1'  C4   H3
CONECT      O1'    2 C3   C1'
CONECT      C1'    4 O1'  C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H6
CONECT      O2'    2 C2'  H5
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C4     4 C3   O6   C5   H4
CONECT      O6     2 C4   HO6
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      HO4    1 O4
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6     1 O3'
CONECT      H5     1 O2'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    KHO             37
HETSYN     KHO ARA-ALPHA(1,3)-XYL
HETNAM     KHO 4-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLO
HETNAM   2 KHO XY)-TETRAHYDRO-PYRAN-2,3,5-TRIOL
FORMUL      KHO    C10 H18 O9

RESIDUE   KHP     32
CONECT      O5'    2 C5B  H5B
CONECT      C5B    4 O5'  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4'  C3B  H4'
CONECT      O4'    2 C4B  C1B
CONECT      C1B    4 O4'  C2B  O1'  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B  H1
CONECT      C3B    4 C4B  C2B  O3B  H3B
CONECT      O3B    2 C3B  H2
CONECT      O1'    2 C1B  C1'
CONECT      C1'    3 O1'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  N1'  C5'
CONECT      N1'    3 C4'  O3'  O2'
CONECT      O3'    1 N1'
CONECT      O2'    1 N1'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H5B    1 O5'
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H4'    1 C4B
CONECT      H1'    1 C1B
CONECT      H2B    1 C2B
CONECT      H1     1 O2B
CONECT      H3B    1 C3B
CONECT      H2     1 O3B
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    KHP             32
HETSYN     KHP 4-NITROPHENYL-ARA
HETNAM     KHP 2-HYDROXYMETHYL-5-(4-NITRO-PHENOXY)-TETRAHYDRO-FURAN-3,
HETNAM   2 KHP 4-DIOL
FORMUL      KHP    C11 H13 N1 O7

RESIDUE   KI2     43
CONECT      O1     2 C8   C19
CONECT      C2     3 C3   C7   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C19
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 O1   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    4 N10  C12  C21  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 O1   C5  H191 H192
CONECT      C21    4 C11  O22  C    H21
CONECT      O22    2 C21  H22
CONECT      C      3 C21  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H22    1 O22
CONECT      HXT    1 OXT
END   
HET    KI2             43
HETNAM     KI2 3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACI
HETNAM   2 KI2 D
FORMUL      KI2    C18 H19 N1 O5

RESIDUE   KIF     28
CONECT      C4     4 O4   C3   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   N9   N    H1
CONECT      N9     3 C1   C8   H9
CONECT      C8     3 N9   O8   C7
CONECT      O8     1 C8
CONECT      C7     3 C8   O7   N
CONECT      O7     1 C7
CONECT      N      3 C1   C7   C5
CONECT      C5     4 C4   N    C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H9     1 N9
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    KIF             28
HETNAM     KIF KIFUNENSINE
FORMUL      KIF    C8 H12 N2 O6

RESIDUE   KIN     41
CONECT      C11    3 C13  C09  H11
CONECT      C13    3 C11  C05  H13
CONECT      C21    3 C22  N19  C29
CONECT      C22    3 C21  C24  H22
CONECT      C24    3 C22  C26  H24
CONECT      C27    3 C26  C29  H27
CONECT      C32    3 C33  O31  C40
CONECT      C33    3 C32  C35  H33
CONECT      C35    3 C33  N37  H35
CONECT      F01    1 C02
CONECT      C02    4 F01  F03  F04  C05
CONECT      F03    1 C02
CONECT      F04    1 C02
CONECT      C05    3 C13  C02  C06
CONECT      C06    3 C05  C08  H06
CONECT      C08    3 C06  C09  N15
CONECT      C09    3 C11  C08  H09
CONECT      N15    3 C08  C17 HN15
CONECT      C17    3 N15  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C21  C17 HN19
CONECT      C26    3 C24  C27  O31
CONECT      C29    3 C21  C27  H29
CONECT      O31    2 C32  C26
CONECT      N37    2 C35  C38
CONECT      C38    3 N37  C40  H38
CONECT      C40    3 C32  C38  H40
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     HN15    1 N15
CONECT     HN19    1 N19
CONECT      H29    1 C29
CONECT      H38    1 C38
CONECT      H40    1 C40
END   
HET    KIN             41
HETNAM     KIN 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHE
HETNAM   2 KIN NYL]UREA
FORMUL      KIN    C19 H14 F3 N3 O2

RESIDUE   KIR    117
CONECT      C2     3 C3   N1   O2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   N1   H61
CONECT      C7     3 C3   C8   O7
CONECT      C8     3 C7   C9   C41
CONECT      C20    4 C21  C19  O20 H201
CONECT      C21    3 C20  C22  C44
CONECT      C24    3 C25  C23 H241
CONECT      C25    4 C24  N26 H251 H252
CONECT      O4     2 C4   H41
CONECT      O7     1 C7
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    4 C13  C15  O18 H141
CONECT      C15    4 C14  C16  O15 H151
CONECT      C16    4 C15  C17  O16 H161
CONECT      C17    4 C16  C19  O18 H171
CONECT      C19    4 C20  C17  C42 H191
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C24  C22 H231
CONECT      O15    2 C15 HO51
CONECT      N1     3 C2   C6   H11
CONECT      O2     1 C2
CONECT      C41    4 C8  H411 H412 H413
CONECT      O16    2 C16 HO61
CONECT      O18    2 C14  C17
CONECT      C42    4 C19 H421 H422 H423
CONECT      O20    2 C20  C43
CONECT      C43    4 O20 H431 H432 H433
CONECT      C44    4 C21 H441 H442 H443
CONECT      N26    3 C25  C27 H261
CONECT      C27    3 N26  O27  C28
CONECT      O27    1 C27
CONECT      C45    4 C46  C28 H451 H452
CONECT      C46    4 C45 H461 H462 H463
CONECT      C28    4 C27  C45  C29 H281
CONECT      C29    4 C28  O29  C30  O34
CONECT      O29    2 C29 H291
CONECT      C30    4 C29  O30  C31 H301
CONECT      O30    2 C30 HO01
CONECT      C31    4 C30  O31  C32 H311
CONECT      O31    2 C31 HO11
CONECT      C32    4 C31  C47  C48  C33
CONECT      C47    4 C32 H471 H472 H473
CONECT      C48    4 C32 H481 H482 H483
CONECT      C33    4 C32  O34  C35 H331
CONECT      O34    2 C29  C33
CONECT      C35    3 C33  C36 H351
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    4 C38 H391 H392 H393
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H41    1 O4
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     HO51    1 O15
CONECT      H11    1 N1
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     HO61    1 O16
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H261    1 N26
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H281    1 C28
CONECT     H291    1 O29
CONECT     H301    1 C30
CONECT     HO01    1 O30
CONECT     H311    1 C31
CONECT     HO11    1 O31
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    KIR            117
HETSYN     KIR MOCIMYCIN; DELVOMYCIN; MYC-8003
HETNAM     KIR KIRROMYCIN
FORMUL      KIR    C43 H60 N2 O12

RESIDUE   KIV     16
CONECT      O1     2 C1  HO11
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     3 C1   C3   O3
CONECT      C3     4 C2   C4   C5  HC31
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      C5     4 C3  HC51 HC52 HC53
CONECT      O3     1 C2
CONECT     HO11    1 O1
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC53    1 C5
END   
HET    KIV             16
HETSYN     KIV ALPHA-KETOISOVALERIC ACID; KETOVALINE
HETNAM     KIV 3-METHYL-2-OXOBUTANOIC ACID
FORMUL      KIV    C5 H8 O3

RESIDUE   KJ2     43
CONECT      C1     3 C2   C3   O8
CONECT      C2     3 C1   C6   CL9
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C2   C5   H6
CONECT      O7     2 C4   H7
CONECT      O8     2 C1   H8
CONECT      CL9    1 C2
CONECT      C10    3 C5   C11  N14
CONECT      C11    3 C10  C13  C15
CONECT      N12    2 C13  N14
CONECT      C13    3 C11  N12  H13
CONECT      N14    3 C10  N12  H14
CONECT      C15    3 C11  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C20  H17
CONECT      C18    3 C19  C20  H18
CONECT      C19    3 C15  C18  H19
CONECT      C20    3 C17  C18  O21
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24 H251 H252
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 O7
CONECT      H8     1 O8
CONECT      H13    1 C13
CONECT      H14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 N25
CONECT     H252    1 N25
END   
HET    KJ2             43
HETNAM     KJ2 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLO
HETNAM   2 KJ2 ROBENZENE-1,3-DIOL
FORMUL      KJ2    C18 H18 Cl1 N3 O3

RESIDUE   KLN     64
CONECT      N1     3 C1   C3   C4
CONECT      C1     3 N1   N2   H1
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   C3   H2
CONECT      C3     3 N1   C2   H3
CONECT      C4     4 N1   C5  H4C1 H4C2
CONECT      C5     4 C4   O1   O2   C8
CONECT      O1     2 C5   C6
CONECT      C6     4 O1   C7   C14  H6
CONECT      C7     4 C6   O2  H7C1 H7C2
CONECT      O2     2 C5   C7
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  CL2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      CL1    1 C11
CONECT      C14    4 C6   O3  H141 H142
CONECT      O3     2 C14  C15
CONECT      C15    3 O3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N3
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N3     3 C18  C21  C24
CONECT      C21    4 N3   C22 H211 H212
CONECT      C22    4 C21  N4  H221 H222
CONECT      N4     3 C22  C23  C25
CONECT      C23    4 N4   C24 H231 H232
CONECT      C24    4 N3   C23 H241 H242
CONECT      C25    3 N4   O4   C26
CONECT      O4     1 C25
CONECT      C26    4 C25 H261 H262 H263
CONECT      CL2    1 C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    KLN             64
HETNAM     KLN 1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IM
HETNAM   2 KLN IDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIP
HETNAM   3 KLN ERAZINE
FORMUL      KLN    C26 H28 Cl2 N4 O4

RESIDUE   KMB     38
CONECT      C4     4 N4   C6   H41  H42
CONECT      N4     3 C4  HN41 HN42
CONECT      C6     3 C4   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   N3   C41
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 N1   O1   C41
CONECT      O1     1 C7
CONECT      C41    3 C3   C7   C5
CONECT      C5     3 C6   C41  H5
CONECT      C9     4 C2   S1   H91  H92
CONECT      S1     2 C9   C10
CONECT      C10    3 S1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1     1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    KMB             38
HETNAM     KMB 2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZO
HETNAM   2 KMB LIN-4-ONE
FORMUL      KMB    C16 H16 N4 O1 S1

RESIDUE   KMP     31
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O30
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O29
CONECT      C9     3 C3   C10  O13
CONECT      C10    3 C9   C11  O27
CONECT      C11    3 C10  C14  O12
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      O12    2 C4   C11
CONECT      O13    1 C9
CONECT      O24    2 C17  H24
CONECT      O27    2 C10  H27
CONECT      O29    2 C6   H29
CONECT      O30    2 C2   H30
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 O24
CONECT      H27    1 O27
CONECT      H29    1 O29
CONECT      H30    1 O30
END   
HET    KMP             31
HETSYN     KMP KAEMPHEROL
HETNAM     KMP 3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE
FORMUL      KMP    C15 H10 O6

RESIDUE   KMT     17
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C2     3 C1   O5   C3
CONECT      O5     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   S1   H41  H42
CONECT      S1     2 C4   C5
CONECT      C5     4 S1   H51  H52  H53
CONECT      HO1    1 O1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    KMT             17
HETNAM     KMT 4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID
FORMUL      KMT    C5 H8 O3 S1

RESIDUE   KNI     87
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   N1   H5
CONECT      C6     3 C3   C7   O1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 C11  O1  H101 H102
CONECT      C11    3 C10  N2   O3
CONECT      C12    4 C26  S1  H121 H122
CONECT      C13    3 C26  N3   O6
CONECT      C14    4 C15  C16  N3   H14
CONECT      C15    4 C14  C17  O2   H15
CONECT      C16    4 C14  C28 H161 H162
CONECT      C17    3 C15  N4   O4
CONECT      C18    4 C19  C21  N4   H18
CONECT      C19    4 C18  S2  H191 H192
CONECT      C20    4 N4   S2  H201 H202
CONECT      C21    3 C18  N5   O5
CONECT      C22    4 C23  C24  C25  N5
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      C25    4 C22 H251 H252 H253
CONECT      C26    4 C12  C13  N2   H26
CONECT      C27    4 S1  H271 H272 H273
CONECT      C28    3 C16  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      N1     2 C1   C5
CONECT      N2     3 C11  C26  HN2
CONECT      N3     3 C13  C14  HN3
CONECT      N4     3 C17  C18  C20
CONECT      N5     3 C21  C22  HN5
CONECT      O1     2 C6   C10
CONECT      O2     2 C15  HO2
CONECT      O3     1 C11
CONECT      O4     1 C17
CONECT      O5     1 C21
CONECT      O6     1 C13
CONECT      S1     2 C12  C27
CONECT      S2     2 C19  C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      HO2    1 O2
END   
HET    KNI             87
HETSYN     KNI KNI-272
HETNAM     KNI (N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUINOLYLOXYACETYL-METH
HETNAM   2 KNI YLTHIOALANINE)-ALLOPHENYLNORSTATINE
FORMUL      KNI    C33 H41 N5 O6 S2

RESIDUE   KO4     13
CONECT      K      4 O1   O2   O3   O4
CONECT      O1     3 K    H11  H12
CONECT      O2     3 K    H21  H22
CONECT      O3     3 K    H31  H32
CONECT      O4     3 K    H41  H42
CONECT      H11    1 O1
CONECT      H12    1 O1
CONECT      H21    1 O2
CONECT      H22    1 O2
CONECT      H31    1 O3
CONECT      H32    1 O3
CONECT      H41    1 O4
CONECT      H42    1 O4
END   
HET    KO4             13
HETNAM     KO4 POTASSIUM ION, 4 WATERS COORDINATED
FORMUL      KO4    H8 K1 O4

RESIDUE   KOJ     16
CONECT      C1     3 C2   O5   H1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O2     2 C2   H2
CONECT      O3     1 C3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H2     1 O2
CONECT      H6     1 O6
END   
HET    KOJ             16
HETNAM     KOJ 5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE
FORMUL      KOJ    C6 H6 O4

RESIDUE   KOR     32
CONECT      OAO    2 CAN  HAO
CONECT      CAN    3 OAO  OAQ  CAJ
CONECT      OAQ    1 CAN
CONECT      CAJ    4 CAN  NAK  CAI  HAJ
CONECT      NAK    3 CAJ HAK1 HAK2
CONECT      CAI    4 CAJ  CAH HAI3 HAI2
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    H2
CONECT      OAA    1 SAE
CONECT      CAH    4 CAI  SAG HAH3 HAH2
CONECT      SAG    2 CAH  NAF
CONECT      NAF    3 SAG  SAE  HAF
CONECT      SAE    3 OAA  NAF  CB
CONECT      CB     4 SAE  CA   HB3  HB2
CONECT      CA     4 C    N    CB   HA
CONECT      HAO    1 OAO
CONECT      HAJ    1 CAJ
CONECT     HAK1    1 NAK
CONECT     HAK2    1 NAK
CONECT     HAI3    1 CAI
CONECT     HAI2    1 CAI
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HAH3    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAF    1 NAF
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
END   
HET    KOR             32
HETSYN     KOR N-THIOSULFOXIMIDE
HETNAM     KOR L-HOMOCYSTEINE-S-N-S-L-CYSTEINE
FORMUL      KOR    C7 H15 N3 O5 S2

RESIDUE   KOS     92
CONECT      C27    4 O6  H271 H272 H273
CONECT      O6     2 C27  C12
CONECT      C12    4 O6   C13  C11  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C28  C15  H14
CONECT      C28    4 C14 H281 H282 H283
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  N29  C18
CONECT      N29    3 C17  C30  H29
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  C34
CONECT      C33    4 N32 H331 H332 H333
CONECT      C34    4 N32 H341 H342 H343
CONECT      C18    3 C17  O8   C19
CONECT      O8     1 C18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N1   C21
CONECT      N1     3 C20  C1   HN1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C22  C3
CONECT      C22    4 C2  H221 H222 H223
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   O2   C7   H6
CONECT      O2     2 C6   C23
CONECT      C23    4 O2  H231 H232 H233
CONECT      C7     4 C6   O3   C8   H7
CONECT      O3     2 C7   C24
CONECT      C24    3 O3   N2   O4
CONECT      N2     3 C24 HN21 HN22
CONECT      O4     1 C24
CONECT      C8     3 C7   C25  C9
CONECT      C25    4 C8  H251 H252 H253
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C26  C11  H10
CONECT      C26    4 C10 H261 H262 H263
CONECT      C11    4 C12  C10  O5   H11
CONECT      O5     2 C11  HO5
CONECT      C21    3 C16  C20  O9
CONECT      O9     1 C21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H29    1 N29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H19    1 C19
CONECT      HN1    1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H7     1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H11    1 C11
CONECT      HO5    1 O5
END   
HET    KOS             92
HETSYN     KOS 17-DMAG
HETNAM     KOS 17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYC
HETNAM   2 KOS IN
FORMUL      KOS    C32 H48 N4 O8

RESIDUE   KPA     21
CONECT      OA     1 CA
CONECT      CA     3 OA   C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CP   HG1  HG2
CONECT      CP     4 CG   P    HP1  HP2
CONECT      P      4 CP   O1   O2   O3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    HO3
CONECT      HO     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HP1    1 CP
CONECT      HP2    1 CP
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
END   
HET    KPA             21
HETNAM     KPA 2-OXO-5-PHOSPHONOPENTANOIC ACID
FORMUL      KPA    C5 H9 O6 P1

RESIDUE   KPC     21
CONECT      CAK    4 CAJ HAK1 HAK2 HAK3
CONECT      CAJ    3 CAK  OAC  CAI
CONECT      OAC    1 CAJ
CONECT      CAI    4 CAJ  SAH HAI1 HAI2
CONECT      SAH    2 CAI  CAG
CONECT      CAG    4 SAH  CAF HAG1 HAG2
CONECT      CAF    4 CAG  SAE HAF1 HAF2
CONECT      SAE    4 CAF  OAD  OAL  OAB
CONECT      OAD    1 SAE
CONECT      OAL    2 SAE HAL1
CONECT      OAB    1 SAE
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAL1    1 OAL
END   
HET    KPC             21
HETNAM     KPC (2-[2-KETOPROPYLTHIO]ETHANESULFONATE
FORMUL      KPC    C5 H10 O4 S2

RESIDUE   KPH     25
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    P    CB   HA
CONECT      P      4 CA   O1P  O2P  HP1
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE  HNZ1 HNZ2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
xxCONECT     HOP2    1 O2P
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HP1    1 P
END   
HET    KPH             25
HETNAM     KPH LYSINE PHOSPHINIC ACID GROUP
FORMUL      KPH    C5 H15 N2 O2 P1

RESIDUE   KPL     20
CONECT      O2     1 C5
CONECT      C5     3 O2   C6   C2
CONECT      C6     3 C5   O4   O3
CONECT      O4     1 C6
CONECT      O3     2 C6   HO3
CONECT      C2     4 C5   C3   C1   C4
CONECT      C3     4 C2   H31  H32  H33
CONECT      C1     4 C2   H11  H12  H13
CONECT      C4     4 C2   O1   H41  H42
CONECT      O1     2 C4   HO1
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO1    1 O1
END   
HET    KPL             20
HETSYN     KPL 2-DEHYDROPANTOATE
HETNAM     KPL KETOPANTOATE
FORMUL      KPL    C6 H10 O4

RESIDUE    KR      1
END   
HET    KR               1
HETNAM     KR  KRYPTON
FORMUL      KR     Kr1

RESIDUE   KRA     33
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     3 C7   O2   C9
CONECT      O2     1 C8
CONECT      C9     3 C8   O3   C10
CONECT      O3     1 C9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    KRA             33
HETSYN     KRA 1-(4-HYDROXY-PHENYL)-4-PHENYL-BUTANE-2,3-DIONE
HETNAM     KRA KURASOIN A
FORMUL      KRA    C16 H14 O3

RESIDUE   KRB     36
CONECT      C1     3 C3   C10  H1
CONECT      C3     3 C1   C5   H3
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C7   C10  C15
CONECT      C10    3 C1   C9   N11
CONECT      N11    3 C10  C13  H11
CONECT      C13    3 N11  C15  H13
CONECT      C15    3 C9   C13  C16
CONECT      C16    4 C15  C19 H161 H162
CONECT      C19    3 C16  O21  C23
CONECT      O21    1 C19
CONECT      C23    3 C19  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C28 H251 H252
CONECT      C28    3 C25  C29  C37
CONECT      C29    3 C28  C31  H29
CONECT      C31    3 C29  C33  H31
CONECT      C33    3 C31  C35  H33
CONECT      C35    3 C33  C37  H35
CONECT      C37    3 C28  C35  H37
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H37    1 C37
END   
HET    KRB             36
HETSYN     KRB 1-(2H-INDOL-3-YL)-4-PHENYL-BUTANE-2,3-DIONE
HETNAM     KRB KURASOIN B
FORMUL      KRB    C18 H15 N1 O2

RESIDUE   KRI     34
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   C5
CONECT      C5     4 SD   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   O2   C1
CONECT      O2     1 C2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
END   
HET    KRI             34
HETNAM     KRI (S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL]ME
HETNAM   2 KRI RCAPTO-BUTYRIC ACID
FORMUL      KRI    C9 H17 N1 O6 S1

RESIDUE   KSA     56
CONECT      O3     1 C22
CONECT      C22    3 O3   O5   C1
CONECT      O5     2 C22  C26
CONECT      C26    4 O5  H261 H262 H263
CONECT      C1     4 C22  O4   C2   C27
CONECT      O4     2 C1   HO4
CONECT      C2     4 C1   O1   C25  N1
CONECT      O1     2 C2   C24
CONECT      C25    4 C2  H251 H252 H253
CONECT      N1     3 C2   C3   C10
CONECT      C3     3 N1   C4   C8
CONECT      C4     3 C3   N2   C5
CONECT      N2     3 C4   C24  C17
CONECT      C24    4 O1   N2   C27  H24
CONECT      C27    4 C1   C24 H271 H272
CONECT      C17    3 N2   C18  C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  C5
CONECT      C5     3 C4   C16  C6
CONECT      C6     3 C5   C15  C7
CONECT      C15    3 C6   O2   N3
CONECT      O2     1 C15
CONECT      C7     3 C6   C23  C8
CONECT      C23    4 C7   N3  H231 H232
CONECT      N3     3 C15  C23  HN3
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 N1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO4    1 O4
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN3    1 N3
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    KSA             56
HETNAM     KSA K-252A
FORMUL      KSA    C27 H21 N3 O5

RESIDUE   KSG     51
CONECT      C1     4 O1   O7   C12  H1
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   C7   H2
CONECT      C3     4 C2   O2   C4   H3
CONECT      O2     2 C3   HO2
CONECT      C4     4 C3   O3   C5   H4
CONECT      O3     2 C4   HO3
CONECT      C5     4 C4   O4   C6   H5
CONECT      O4     2 C5   HO4
CONECT      C6     4 C5   O5   C7   H6
CONECT      O5     2 C6   HO5
CONECT      C7     4 C2   C6   O6   H7
CONECT      O6     2 C7   HO6
CONECT      O7     2 C1   C8
CONECT      C8     4 O7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11  N2   H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C1   C11  N1   H12
CONECT      N1     3 C12 HN11 HN12
CONECT      N2     3 C10  C13  HN2
CONECT      C13    3 N2   N3   C14
CONECT      N3     2 C13  HN3
CONECT      C14    3 C13  O8   O9
CONECT      O8     1 C14
CONECT      O9     2 C14  HO9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO9    1 O9
END   
HET    KSG             51
HETSYN     KSG KASUGAMYCIN
HETNAM     KSG (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-
HETNAM   2 KSG AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-TETRADEOX
HETNAM   3 KSG Y-ALPHA-D-ARABINO-HEXOPYRANOSIDE
FORMUL      KSG    C14 H25 N3 O9

RESIDUE   KT3     96
CONECT      N2A    3 CD1  CA2  H2
CONECT      CD1    3 N2A  OEB  CG1
CONECT      OEB    1 CD1
CONECT      CG1    4 CD1  CB1 HG11 HG21
CONECT      CB1    4 CG1  CA1 HB11 HB21
CONECT      CA1    4 CB1  C1A  N1A HA1A
CONECT      C1A    3 CA1  O11  O1A
CONECT      O11    2 C1A HXT1
CONECT      O1A    1 C1A
CONECT      N1A    3 CA1  C    H1
CONECT      C      3 N1A  O    C14
CONECT      O      1 C
CONECT      C14    3 C    C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C10
CONECT      C10    4 C11  C5   C1   H10
CONECT      C5     4 C10  C6   OA2  OA1
CONECT      C6     4 C5   F2   F1   F3
CONECT      F2     1 C6
CONECT      F1     1 C6
CONECT      F3     1 C6
CONECT      OA2    2 C5   HA2
CONECT      OA1    2 C5   HA1
CONECT      C1     4 C10  C2   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C7   C9
CONECT      C7     3 C4   N8   N1
CONECT      N8     3 C7  HN81 HN82
CONECT      C9     3 C4   O1   N3
CONECT      O1     2 C9   HO1
CONECT      N3     2 C9   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     2 C7   C8
CONECT      OEN    2 CD3 HE23
CONECT      OED    1 CD3
CONECT      CD3    3 OEN  OED  CG3
CONECT      CG3    4 CD3  CB3 HG13 HG23
CONECT      CB3    4 CG3  CA3 HB13 HB23
CONECT      CA3    4 CB3  C3A  N3A  HA3
CONECT      C3A    3 CA3  O3   O12
CONECT      O3     1 C3A
CONECT      O12    2 C3A HXT3
CONECT      N3A    3 CA3  CD2  H3
CONECT      OEC    1 CD2
CONECT      CD2    3 N3A  OEC  CG2
CONECT      CG2    4 CD2  CB2 HG12 HG22
CONECT      CB2    4 CG2  CA2 HB12 HB22
CONECT      CA2    4 N2A  CB2  C2A HA2A
CONECT      C2A    3 CA2  O2   O13
CONECT      O2     1 C2A
CONECT      O13    2 C2A HXT2
CONECT      H2     1 N2A
CONECT     HG11    1 CG1
CONECT     HG21    1 CG1
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT     HA1A    1 CA1
xxCONECT     HXT1    1 O11
CONECT      H1     1 N1A
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      HA2    1 OA2
CONECT      HA1    1 OA1
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HO1    1 O1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HE23    1 OEN
CONECT     HG13    1 CG3
CONECT     HG23    1 CG3
CONECT     HB13    1 CB3
CONECT     HB23    1 CB3
CONECT      HA3    1 CA3
xxCONECT     HXT3    1 O12
CONECT      H3     1 N3A
CONECT     HG12    1 CG2
CONECT     HG22    1 CG2
CONECT     HB12    1 CB2
CONECT     HB22    1 CB2
CONECT     HA2A    1 CA2
xxCONECT     HXT2    1 O13
END   
HET    KT3             96
HETNAM     KT3 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1
HETNAM   2 KT3 -(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL
HETNAM   3 KT3 }-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID
FORMUL      KT3    C32 H40 F3 N7 O14

RESIDUE   KT5    128
CONECT      N2A    3 CD1  CA2  H2
CONECT      CD1    3 N2A  OEB  CG1
CONECT      OEB    1 CD1
CONECT      CG1    4 CD1  CB1 HG11 HG21
CONECT      CB1    4 CG1  CA1 HB11 HB21
CONECT      CA1    4 CB1  C1A  N1A HA1A
CONECT      C1A    3 CA1  O11  O1A
CONECT      O11    2 C1A HXT1
CONECT      O1A    1 C1A
CONECT      N1A    3 CA1  C    H1
CONECT      C      3 N1A  O    C14
CONECT      O      1 C
CONECT      C14    3 C    C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C10
CONECT      C10    4 C11  C5   C1   H10
CONECT      C5     4 C10  C6   OA2  OA1
CONECT      C6     4 C5   F2   F1   F3
CONECT      F2     1 C6
CONECT      F1     1 C6
CONECT      F3     1 C6
CONECT      OA2    2 C5   HA2
CONECT      OA1    2 C5   HA1
CONECT      C1     4 C10  C2   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C7   C9
CONECT      C7     3 C4   N8   N1
CONECT      N8     3 C7  HN81 HN82
CONECT      C9     3 C4   O1   N3
CONECT      O1     2 C9   HO1
CONECT      N3     2 C9   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     2 C7   C8
CONECT      OEF    1 CD5
CONECT      OEP    2 CD5 HE25
CONECT      CD5    3 OEF  OEP  CG5
CONECT      CG5    4 CD5  CB5 HG15 HG25
CONECT      CB5    4 CG5  CA5 HB15 HB25
CONECT      CA5    4 CB5  C5A  N5   HA5
CONECT      C5A    3 CA5  O5   O12
CONECT      O5     1 C5A
CONECT      O12    2 C5A HXT5
CONECT      N5     3 CA5  CD4  H5
CONECT      OEE    1 CD4
CONECT      CD4    3 N5   OEE  CG4
CONECT      CG4    4 CD4  CB4 HG14 HG24
CONECT      CB4    4 CG4  CA4 HB14 HB24
CONECT      CA4    4 CB4  C4A  N4   HA4
CONECT      C4A    3 CA4  O4   O13
CONECT      O4     1 C4A
CONECT      O13    2 C4A HXT4
CONECT      N4     3 CA4  CD3  H4
CONECT      OED    1 CD3
CONECT      CD3    3 N4   OED  CG3
CONECT      CG3    4 CD3  CB3 HG13 HG23
CONECT      CB3    4 CG3  CA3 HB13 HB23
CONECT      CA3    4 CB3  C3A  N3A  HA3
CONECT      C3A    3 CA3  O3   O14
CONECT      O3     1 C3A
CONECT      O14    2 C3A HXT3
CONECT      N3A    3 CA3  CD2  H3
CONECT      OEC    1 CD2
CONECT      CD2    3 N3A  OEC  CG2
CONECT      CG2    4 CD2  CB2 HG12 HG22
CONECT      CB2    4 CG2  CA2 HB12 HB22
CONECT      CA2    4 N2A  CB2  C2A HA2A
CONECT      C2A    3 CA2  O2   O15
CONECT      O2     1 C2A
CONECT      O15    2 C2A HXT2
CONECT      H2     1 N2A
CONECT     HG11    1 CG1
CONECT     HG21    1 CG1
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT     HA1A    1 CA1
xxCONECT     HXT1    1 O11
CONECT      H1     1 N1A
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      HA2    1 OA2
CONECT      HA1    1 OA1
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HO1    1 O1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HE25    1 OEP
CONECT     HG15    1 CG5
CONECT     HG25    1 CG5
CONECT     HB15    1 CB5
CONECT     HB25    1 CB5
CONECT      HA5    1 CA5
xxCONECT     HXT5    1 O12
CONECT      H5     1 N5
CONECT     HG14    1 CG4
CONECT     HG24    1 CG4
CONECT     HB14    1 CB4
CONECT     HB24    1 CB4
CONECT      HA4    1 CA4
xxCONECT     HXT4    1 O13
CONECT      H4     1 N4
CONECT     HG13    1 CG3
CONECT     HG23    1 CG3
CONECT     HB13    1 CB3
CONECT     HB23    1 CB3
CONECT      HA3    1 CA3
xxCONECT     HXT3    1 O14
CONECT      H3     1 N3A
CONECT     HG12    1 CG2
CONECT     HG22    1 CG2
CONECT     HB12    1 CB2
CONECT     HB22    1 CB2
CONECT     HA2A    1 CA2
xxCONECT     HXT2    1 O15
END   
HET    KT5            128
HETNAM     KT5 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1
HETNAM   2 KT5 -(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL
HETNAM   3 KT5 }-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GL
HETNAM   4 KT5 UTAMYL-GLUTAMIC ACID
FORMUL      KT5    C42 H54 F3 N9 O20

RESIDUE   KTA     23
CONECT      C8     3 O1   O2   C7
CONECT      O1     2 C8   HA
CONECT      O2     1 C8
CONECT      C7     4 C8   C1  H7C1 H7C2
CONECT      C1     4 C7   C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   O3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      O3     1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H1     1 C1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      HA     1 O1
END   
HET    KTA             23
HETNAM     KTA (S)-CYCLOHEXANONE-2-ACETATE
FORMUL      KTA    C8 H12 O3

RESIDUE   KTH     10
CONECT      S1     2 C5   C2
CONECT      O2     1 C2'
CONECT      C5     3 S1   C4   H5
CONECT      C2     3 S1   C2'  N3
CONECT      C2'    3 O2   C2   H2'
CONECT      C4     3 C5   N3   H4
CONECT      N3     2 C2   C4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT      H4     1 C4
END   
HET    KTH             10
HETNAM     KTH 2-KETOTHIAZOLE
FORMUL      KTH    C4 H3 N1 O1 S1

RESIDUE   KTN     64
CONECT      N1     3 C1   C3   C4
CONECT      C1     3 N1   N2   HC1
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   C3   HC2
CONECT      C3     3 N1   C2   HC3
CONECT      C4     4 N1   C5  HC41 HC42
CONECT      C5     4 C4   O1   O2   C8
CONECT      O1     2 C5   C6
CONECT      C6     4 O1   C7   C14  HC6
CONECT      C7     4 C6   O2  HC71 HC72
CONECT      O2     2 C5   C7
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  CL2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      CL1    1 C11
CONECT      C14    4 C6   O3  H141 H142
CONECT      O3     2 C14  C15
CONECT      C15    3 O3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N3
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N3     3 C18  C21  C24
CONECT      C21    4 N3   C22 H211 H212
CONECT      C22    4 C21  N4  H221 H222
CONECT      N4     3 C22  C23  C25
CONECT      C23    4 N4   C24 H231 H232
CONECT      C24    4 N3   C23 H241 H242
CONECT      C25    3 N4   O4   C26
CONECT      O4     1 C25
CONECT      C26    4 C25 H261 H262 H263
CONECT      CL2    1 C9
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC6    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    KTN             64
HETSYN     KTN KETOCONAZOLE
HETNAM     KTN CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZ
HETNAM   2 KTN OL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZ
HETNAM   3 KTN INE
FORMUL      KTN    C26 H28 Cl2 N4 O4

RESIDUE   KTP     44
CONECT      P1     4 O1   C1   O3   O4
CONECT      O1     1 P1
CONECT      O2     1 C2
CONECT      C1     4 P1   C2   C14  HC1
CONECT      C2     3 O2   C1   C3
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  C12 HC11
CONECT      C12    3 C3   C11 HC12
CONECT      C13    3 C14  C22 HC13
CONECT      C14    3 C1   C13  C15
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17 HC16
CONECT      C17    3 C16  C18 HC17
CONECT      C18    3 C17  C19 HC18
CONECT      C19    3 C18  C20 HC19
CONECT      C20    3 C15  C19  C21
CONECT      C21    3 C20  C22 HC21
CONECT      C22    3 C13  C21 HC22
CONECT      HC1    1 C1
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC11    1 C11
CONECT     HC12    1 C12
CONECT     HC13    1 C13
CONECT     HC16    1 C16
CONECT     HC17    1 C17
CONECT     HC18    1 C18
CONECT     HC19    1 C19
CONECT     HC21    1 C21
CONECT     HC22    1 C22
END   
HET    KTP             44
HETSYN     KTP BIS-NAPTHYL BETA-KETOPHOSPHONIC ACID
HETNAM     KTP (2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL-2-OXO-ETHYL)-PHOSP
HETNAM   2 KTP HONIC ACID
FORMUL      KTP    C22 H17 O4 P1

RESIDUE   KWT     55
CONECT      C1     4 O1   C9   C23  HC1
CONECT      O1     2 C1   C2
CONECT      C9     4 C1   C4   C8   C10
CONECT      C23    4 C1   O8  H231 H232
CONECT      C2     3 O1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   C19
CONECT      C4     3 C9   C3   C5
CONECT      C19    3 C3   O5   H19
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   O3   C7
CONECT      O5     2 C19  C5
CONECT      O3     1 C6
CONECT      C7     3 C6   C8   C15
CONECT      O6     2 C11  C21
CONECT      C11    4 O6   C8   C12  H11
CONECT      C21    3 O6   O7   C22
CONECT      C8     3 C9   C7   C11
CONECT      C15    4 C7   C13  C16  H15
CONECT      C10    4 C9  H101 H102 H103
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C15  C12  C14  C18
CONECT      C14    4 C13 H141 H142 H143
CONECT      C18    3 C13  C17  O4
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C18  C16 H171 H172
CONECT      O4     1 C18
CONECT      O7     1 C21
CONECT      C22    4 C21 H221 H222 H223
CONECT      O8     2 C23  C24
CONECT      C24    4 O8  H241 H242 H243
CONECT      HC1    1 C1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H19    1 C19
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    KWT             55
HETSYN     KWT [1S-(1A,6BA,9AB,11A,11BB)]-11-(ACETYLOXY)-1,6B,7,8,9A,1
HETSYN   2 KWT 0,11,11B-OCTAHYDRO-1-(METHOXYMETHLY) -9A,11B-DIMETHYL-3
HETSYN   3 KWT H-FURO[4,3,2-DE]INDENL[4,5-H]-2-BENZOPYRAN-3,6,9,TRIONE
HETSYN   4 KWT ; WORTMANNIN
HETNAM     KWT (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)MET
HETNAM   2 KWT HYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3
HETNAM   3 KWT H-FURO[4,3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETAT
HETNAM   4 KWT E
FORMUL      KWT    C23 H24 O8

RESIDUE   KY1     25
CONECT      CA     4 CB   C   HAC1 HAC2
CONECT      CB     4 CA   C1  HBC1 HBC2
CONECT      CG     3 CD1  CD2  N1
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  C1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 CB   CD2  O2
CONECT      O2     1 C1
CONECT      N1     3 CG  H1N1 H1N2
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
END   
HET    KY1             25
HETNAM     KY1 4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID
FORMUL      KY1    C10 H11 N1 O3

RESIDUE   KYN     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   C1   HB2  HB3
CONECT      CG     3 CD1  CD2  N1
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  C1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 CB   CD2  O2
CONECT      O2     1 C1
CONECT      N1     3 CG   H11  H12
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
CONECT      H11    1 N1
CONECT      H12    1 N1
END   
HET    KYN             27
HETSYN     KYN L-2-AMINO-4-[2-AMINOPHENYL]-4-OXOBUTANOIC ACID
HETNAM     KYN KYNURENINE
FORMUL      KYN    C10 H12 N2 O3

RESIDUE   L01     80
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   N4  H3C1 H3C2
CONECT      N4     3 C3   C5   C8
CONECT      C5     4 N4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6  H7C1 H7C2 H7C3
CONECT      C8     3 N4   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C14  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H18
CONECT      C19    4 N18  C21  C28  H19
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    4 C19  O30  C31  H28
CONECT      O30    2 C28  H30
CONECT      C31    4 C28  N32 H311 H312
CONECT      N32    3 C31  C35  H32
CONECT      C35    4 N32  C36 H351 H352
CONECT      C36    3 C35  C37  C43
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  O41  C43
CONECT      O41    2 C40  C42
CONECT      C42    4 O41 H421 H422 H423
CONECT      C43    3 C36  C40  H43
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 O30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 N32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H43    1 C43
END   
HET    L01             80
HETSYN     L01 HYDROXYETHYLAMINE BACE INHIBITOR
HETNAM     L01 3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMI
HETNAM   2 L01 NO]PROPYL}AMINO)(HYDROXY)METHYL]-N,N-DIPROPYLBENZAMIDE
FORMUL      L01    C32 H41 N3 O4

RESIDUE   L02     34
CONECT      N1     3 N3   C6   H1
CONECT      N3     2 N1   C4
CONECT      C4     3 N3   C5   C21
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C7
CONECT      C7     4 C6   C8   C15  H7
CONECT      C8     4 C7   C10 H8C1 H8C2
CONECT      C10    4 C8   N12 H101 H102
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C15 H131 H132
CONECT      C15    4 C7   C13 H151 H152
CONECT      C20    3 C21  C28  H20
CONECT      C21    3 C4   C20  C22
CONECT      C22    3 C21  C24  H22
CONECT      C24    3 C22  C26  H24
CONECT      C26    3 C24  C28  CL1
CONECT      C28    3 C20  C26  H28
CONECT      CL1    1 C26
CONECT      H1     1 N1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
END   
HET    L02             34
HETNAM     L02 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE
FORMUL      L02    C14 H16 Cl1 N3

RESIDUE   L03     22
CONECT      C1     4 S2  H1C1 H1C2 H1C3
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   N4   N7
CONECT      N4     2 C3   N5
CONECT      N5     2 N4   C6
CONECT      C6     3 N5   N7   C8
CONECT      N7     3 C3   C6   H7
CONECT      C8     3 C6   C9   C14
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10 CL12  C13
CONECT     CL12    1 C11
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C8   C13  H14
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H7     1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    L03             22
HETNAM     L03 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE
FORMUL      L03    C9 H8 Cl1 N3 S1

RESIDUE   L04    100
CONECT      C1     4 C2   C23 H11A H12A
CONECT      C2     4 C1   C3   C18  H2
CONECT      C3     3 C2   O4   O5
CONECT      C4     4 C21  H41 H42A H43A
CONECT      C5     3 C6   C13  C43
CONECT      C6     3 C5   C17  H6
CONECT      C7     4 C8   C16  C18  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C5   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C7   N18  O17
CONECT      C17    3 C6   C41  H17
CONECT      C18    4 C2   C7  H181 H182
CONECT      C19    4 C20  C27  N18  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C4   C20  C22  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C1   C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N1  H251 H252
CONECT      C26    3 C29  N1   O1
CONECT      C27    3 C19  N29  O28
CONECT      C28    4 C36  N1  H281 H282
CONECT      C29    3 C26  C36  C37
CONECT      C30    3 C31  C35  N29
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      C36    3 C28  C29  C38
CONECT      C37    3 C29  C40  H37
CONECT      C38    3 C36  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C37  C39  H40
CONECT      C41    3 C17  C42  F1
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C5   C42  H43
CONECT      N1     3 C25  C26  C28
CONECT      N18    3 C16  C19  HN8
CONECT      N29    3 C27  C30  HN9
CONECT      O1     1 C26
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      O17    1 C16
CONECT      O28    1 C27
CONECT      F1     1 C41
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT     H42A    1 C4
CONECT     H43A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      HN8    1 N18
CONECT      HN9    1 N29
CONECT      HO5    1 O5
END   
HET    L04            100
HETSYN     L04 L004
HETNAM     L04 6-(4'-FLUORO-BIPHENYL-4-YL)-4-(3-METHYL-1-PHENYLCARBAMO
HETNAM   2 L04 YL-BUTYLCARBAMOYL)-2-[4-(1-OXO-1,3-DIHYDRO-ISOINDOL-2-Y
HETNAM   3 L04 L)-BUTYL]-HEXANOIC ACID
FORMUL      L04    C43 H48 F1 N3 O5

RESIDUE   L05     49
CONECT      C1     4 O2   H11  H12  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C29
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C28
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   C9   C20
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  C20
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C8   N12  O21
CONECT      O21    1 C20
CONECT      C22    3 C9   C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 C6   C29  H28
CONECT      C29    3 C3   C28  H29
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    L05             49
HETNAM     L05 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-D
HETNAM   2 L05 IONE
FORMUL      L05    C24 H20 N2 O3

RESIDUE   L06     28
CONECT      S      2 C1   HS
CONECT      C1     4 S    C2   H11 H12A
CONECT      C2     4 C1   C3   C10  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   N8   N9
CONECT      N8     2 C7   HN8
CONECT      N9     3 C7  HN91 HN92
CONECT      C10    3 C2   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      HS     1 S
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      HN8    1 N8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
xxCONECT      H12    1 O12
END   
HET    L06             28
HETNAM     L06 5-{[AMINO(IMINO)METHYL]AMINO}-2-(SULFANYLMETHYL)PENTANO
HETNAM   2 L06 IC ACID
FORMUL      L06    C7 H15 N3 O2 S1

RESIDUE   L08     60
CONECT      O4     1 N3
CONECT      N3     3 O4   C11  O3
CONECT      C11    3 N3   C10  C12
CONECT      C10    3 C11  C15  S1
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C16    3 C13  C8   C17
CONECT      C8     3 C16  C35  H8
CONECT      C35    3 C8   N20  H35
CONECT      N20    2 C35  C18
CONECT      C18    3 N20  N1   C17
CONECT      N1     3 C18  C19  C22
CONECT      C19    4 N1   C20 H191 H192
CONECT      C20    4 C19  N2  H201 H202
CONECT      N2     3 C20  C21  C23
CONECT      C21    4 N2   C22 H211 H212
CONECT      C22    4 N1   C21 H221 H222
CONECT      C23    3 N2   O2   C24
CONECT      O2     1 C23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C17    3 C16  C18  H17
CONECT      S1     2 C10  C1
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   O7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C2   C9
CONECT      C9     4 O7   C33  H91  H92
CONECT      C33    4 C9  H331 H332 H333
CONECT      O3     1 N3
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H35    1 C35
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H17    1 C17
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    L08             60
HETNAM     L08 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}P
HETNAM   2 L08 YRIDIN-2-YL)PIPERAZINE
FORMUL      L08    C25 H26 N4 O4 S1

RESIDUE   L09     50
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      C4     4 C2  H4C1 H4C2 H4C3
CONECT      C5     3 C2   C6   N28
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   N27
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    3 N11  C13  C26
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14 CL16  C17
CONECT     CL16    1 C15
CONECT      C17    3 C15  C18  C26
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    3 O19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  H25
CONECT      C26    3 C12  C17  H26
CONECT      N27    3 C7   N28  H27
CONECT      N28    2 C5   N27
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT      H6     1 C6
CONECT      H8     1 N8
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 N27
END   
HET    L09             50
HETNAM     L09 N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRID
HETNAM   2 L09 IN-3-YLOXY)METHYL]PHENYL}UREA
FORMUL      L09    C20 H22 Cl1 N5 O2

RESIDUE   L10     47
CONECT     CL16    1 C15
CONECT      C15    3CL16  C14  C17
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C12  H18
CONECT      C12    3 C13  C18  N11
CONECT      N11    3 C12  C9   H11
CONECT      C9     3 N11  O10  N8
CONECT      O10    1 C9
CONECT      N8     2 C9   C7
CONECT      C7     3 N8   C6   N19
CONECT      C6     3 C7   C5   H6
CONECT      N19    3 C7   N20  C21
CONECT      N20    3 N19  C5   H20
CONECT      C5     3 C6   N20  C2
CONECT      C2     4 C5   C4   C3   C1
CONECT      C4     4 C2  H4C1 H4C2 H4C3
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C21    3 N19  C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H11    1 N11
CONECT      H6     1 C6
CONECT      H20    1 N20
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
END   
HET    L10             47
HETNAM     L10 N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-
HETNAM   2 L10 YLIDENE]-N'-(4-CHLOROPHENYL)UREA
FORMUL      L10    C20 H21 Cl1 N4 O1

RESIDUE   L11     56
CONECT     CL15    1 C14
CONECT      C14    3CL15  C13  C16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C16    3 C14  C17  C25
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  C24  C20
CONECT      C24    3 C19  N23  H24
CONECT      N23    2 C24  C22
CONECT      C22    3 N23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      C25    3 C16  C11  H25
CONECT      C11    3 C12  C25  N10
CONECT      N10    3 C11  C8   H10
CONECT      C8     3 N10  O9   C6
CONECT      O9     1 C8
CONECT      C6     3 C8   C7   C5
CONECT      C7     3 C6   C2   H7
CONECT      C2     4 C7   F1   C3   H2
CONECT      F1     1 C2
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   N26  H41
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      N26    3 C4   C31  C27
CONECT      C31    4 N26  C30 H311 H312
CONECT      C30    4 C31  O29 H301 H302
CONECT      O29    2 C30  C28
CONECT      C28    4 O29  C27 H281 H282
CONECT      C27    4 N26  C28 H271 H272
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H10    1 N10
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    L11             56
HETNAM     L11 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO-
FORMUL      L11    C23 H25 Cl1 F1 N3 O3

RESIDUE   L12     31
CONECT      C4     3 C5   C11  C21
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C10  H8
CONECT      C10    3 C8   N12  H10
CONECT      N12    2 C10  C13
CONECT      C13    3 N12  C15  H13
CONECT      C15    3 C7   C13  H15
CONECT      C11    3 C4   N11  H11
CONECT      C20    3 C21  C28  H20
CONECT      C21    3 C4   C20  C22
CONECT      C22    3 C21  C24  N11
CONECT      C24    3 C22  C26  H24
CONECT      C26    3 C24  C28  H26
CONECT      N11    3 C11  C22  HA
CONECT      C28    3 C20  C26  H28
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      HA     1 N11
CONECT      H28    1 C28
END   
HET    L12             31
HETSYN     L12 INHIBITOR OF P38 KINASE
HETNAM     L12 3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE
FORMUL      L12    C15 H14 N2

RESIDUE   L13     24
CONECT      N14    3 N5  H141 H142
CONECT      N5     3 N14  C1   C4
CONECT      C1     3 N5   S6   N2
CONECT      S6     1 C1
CONECT      N2     3 C1   N3   HN2
CONECT      N3     2 N2   C4
CONECT      C4     3 N5   N3   C7
CONECT      C7     3 C4   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   C13
CONECT      C13    4 C8  H131 H132 H133
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    L13             24
HETNAM     L13 4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL
HETNAM   2 L13 E-3-THIONE
FORMUL      L13    C9 H10 N4 S1

RESIDUE   L15     30
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     3 C1   N3   C6
CONECT      N3     2 C2   N4
CONECT      N4     3 N3   C5   H4
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C2   C5   C7
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12 H131 H132
CONECT      C14    3 C10  C15  H14
CONECT      C15    3 C7   C14  H15
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    L15             30
HETNAM     L15 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE
FORMUL      L15    C12 H15 N3

RESIDUE   L17     53
CONECT      C8     3 C2   C6   H8
CONECT      C2     3 C8   N1   C11
CONECT      N1     3 C2   C4   O1
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C8   C5   H6
CONECT      C11    4 C2   C1   F1   F2
CONECT      C1     4 C11  N18  H11  H12
CONECT      N18    3 C1   C21  H18
CONECT      C21    3 N18  N2   C3
CONECT      N2     3 C21  C10  O28
CONECT      C10    3 N2   C24  C33
CONECT      C24    3 C10  C25  CL2
CONECT      C25    3 C24  C3   H25
CONECT      C3     3 C21  C25  H3
CONECT      O28    1 N2
CONECT      CL2    1 C24
CONECT      C33    4 C10  C34 H331 H332
CONECT      C34    3 C33  N37  O38
CONECT      N37    3 C34  C39  H37
CONECT      O38    1 C34
CONECT      C39    4 N37  C40  C7   H39
CONECT      C40    3 C39  C43  C50
CONECT      C43    3 C40  C44  H43
CONECT      C44    3 C43  C45  CL1
CONECT      C45    3 C44  C9   H45
CONECT      C50    3 C40  C9   H50
CONECT      C9     3 C45  C50  H9
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      CL1    1 C44
CONECT      O1     1 N1
CONECT      C7     4 C39  H71  H72  H73
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H18    1 N18
CONECT      H25    1 C25
CONECT      H3     1 C3
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 N37
CONECT      H39    1 C39
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H50    1 C50
CONECT      H9     1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    L17             53
HETSYN     L17 2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETH
HETSYN   2 L17 YL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETH
HETSYN   3 L17 YL]ACETAMIDE
HETNAM     L17 L17
FORMUL      L17    C22 H20 Cl2 F2 N4 O3

RESIDUE   L1A     98
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C7   C14  HN1
CONECT      C7     3 N1   C8   O1
CONECT      C8     4 C7   C9   N2   H8
CONECT      C9     4 C4   C8   H91  H92
CONECT      O1     1 C7
CONECT      N2     3 C8   S2   HN2
CONECT      C10    3 N3   C14  O2
CONECT      N3     3 C10  C16  HN3
CONECT      C11    3 C12  S1   H11
CONECT      C12    3 C11  C13  N5
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N1   C10  C13  H14
CONECT      S1     2 C11  C15
CONECT      N4     3 C15 HN41 HN42
CONECT      C15    3 S1   N4   N5
CONECT      N5     2 C12  C15
CONECT      O2     1 C10
CONECT      C16    4 N3   C17  C18  H16
CONECT      C17    4 C16  C29 H171 H172
CONECT      C18    4 C16  C19  O3   H18
CONECT      C19    4 C18  C20  O4   H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      O3     2 C18  HO3
CONECT      O4     2 C19  HO4
CONECT      O5     2 C24  C27
CONECT      C24    4 O5   C25 H241 H242
CONECT      C25    4 C24  N6  H251 H252
CONECT      S2     4 N2   N6   O6   O7
CONECT      N6     3 C25  S2   C26
CONECT      C26    4 N6   C27 H261 H262
CONECT      C27    4 O5   C26 H271 H272
CONECT      O6     1 S2
CONECT      O7     1 S2
CONECT      C28    4 C29  C33 H281 H282
CONECT      C29    4 C17  C28  C30  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    4 C28  C32 H331 H332
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    L1A             98
HETNAM     L1A N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,
HETNAM   2 L1A 3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-Y
HETNAM   3 L1A LMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE
FORMUL      L1A    C33 H50 N6 O7 S2

RESIDUE   L1B     49
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      C13    3 C9   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N5   H15
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    L1B             49
HETNAM     L1B 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPY
HETNAM   2 L1B L)QUINOLINIUM
FORMUL      L1B    C19 H24 N5 O1 1+

RESIDUE   L1G     83
CONECT      C1     3 C2   C3   N1
CONECT      C2     3 C1   C4   C5
CONECT      C3     3 C1   C6   C7
CONECT      N1     2 C1   N2
CONECT      C4     3 C2   N2   N3
CONECT      C5     3 C2   N4   N5
CONECT      C6     3 C3   C8   H6
CONECT      C7     3 C3   C9   H7
CONECT      N2     3 N1   C4   C10
CONECT      N3     2 C4   C11
CONECT      N4     2 C5   C11
CONECT      N5     3 C5  H5N1 H5N2
CONECT      C8     3 C6   C12  O1
CONECT      C9     3 C7   C12  H9
CONECT      C10    4 N2   C13  C14  H10
CONECT      C11    3 N3   N4   H11
CONECT      C12    3 C8   C9   N6
CONECT      O1     2 C8   C15
CONECT      C13    4 C10  C16 H131 H132
CONECT      C14    4 C10  C17 H141 H142
CONECT      N6     3 C12  C18  HA
CONECT      C15    4 O1  H151 H152 H153
CONECT      C16    4 C13  C19 H161 H162
CONECT      C17    4 C14  C19 H171 H172
CONECT      C18    3 N6   C20  O2
CONECT      C19    4 C16  C17  N7   H19
CONECT      C20    3 C18  N8   C21
CONECT      O2     1 C18
CONECT      N7     3 C19  C22  C23
CONECT      N8     3 C20  C24  C25
CONECT      C21    3 C20  C26  H21
CONECT      C22    4 N7   C27 H221 H222
CONECT      C23    4 N7   C28 H231 H232
CONECT      C24    3 N8   C26  C29
CONECT      C25    4 N8  H251 H252 H253
CONECT      C26    3 C21  C24  C30
CONECT      C27    4 C22  N9  H271 H272
CONECT      C28    4 C23  N9  H281 H282
CONECT      C29    3 C24  C31  H29
CONECT      C30    3 C26  C32  H30
CONECT      N9     3 C27  C28  C33
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C30  C31  H32
CONECT      C33    4 N9  H331 H332 H333
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 N6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    L1G             83
HETNAM     L1G N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLO
HETNAM   2 L1G HEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENY
HETNAM   3 L1G L)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
FORMUL      L1G    C33 H39 N9 O2

RESIDUE   L1P    139
CONECT      C1     4 O1   C2   H12  H11
CONECT      O1     2 C1   C11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C41
CONECT      C3     4 C2   O3   H32  H31
CONECT      O3     2 C3   P
CONECT      P      4 O3   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C11    4 O1   C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H143 H142 H141
CONECT      C15    4 C13  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H193 H192 H191
CONECT      C20    4 C18  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H243 H242 H241
CONECT      C25    4 C23  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H293 H292 H291
CONECT      C30    4 C28 H303 H302 H301
CONECT      C41    4 O2   C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H443 H442 H441
CONECT      C45    4 C43  C46 H452 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46  C48 H472 H471
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H493 H492 H491
CONECT      C50    4 C48  C51 H502 H501
CONECT      C51    4 C50  C52 H512 H511
CONECT      C52    4 C51  C53 H522 H521
CONECT      C53    4 C52  C54  C55  H53
CONECT      C54    4 C53 H543 H542 H541
CONECT      C55    4 C53  C56 H552 H551
CONECT      C56    4 C55  C57 H562 H561
CONECT      C57    4 C56  C58 H572 H571
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H593 H592 H591
CONECT      C60    4 C58 H603 H602 H601
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H13    1 C13
CONECT     H143    1 C14
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H18    1 C18
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H23    1 C23
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT      H43    1 C43
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT      H48    1 C48
CONECT     H493    1 C49
CONECT     H492    1 C49
CONECT     H491    1 C49
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT      H53    1 C53
CONECT     H543    1 C54
CONECT     H542    1 C54
CONECT     H541    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT     H562    1 C56
CONECT     H561    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT      H58    1 C58
CONECT     H593    1 C59
CONECT     H592    1 C59
CONECT     H591    1 C59
CONECT     H603    1 C60
CONECT     H602    1 C60
CONECT     H601    1 C60
END   
HET    L1P            139
HETSYN     L1P 1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCERO-
HETSYN   2 L1P 3-PHOSPHATE
HETNAM     L1P 3-PHOSPHORYL-[1,2-DI-PHYTANYL]GLYCEROL
FORMUL      L1P    C43 H89 O6 P1

RESIDUE   L20     53
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     3 C1   N3   C11
CONECT      N3     2 C2   N4
CONECT      N4     3 N3   C6   H4
CONECT      C6     3 N4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C6   C10
CONECT      C12    3 C9   C13  C36
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  O17  C36
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18  N21  C25  H19
CONECT      N21    3 C19 H211 H212
CONECT      C25    4 C19  C26 H251 H252
CONECT      C26    3 C25  C27  C35
CONECT      C27    3 C26  N28  H27
CONECT      N28    3 C27  C30  H28
CONECT      C30    3 N28  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C26  C30  C34
CONECT      C36    3 C12  C16  H36
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H36    1 C36
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 N28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    L20             53
HETNAM     L20 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)
HETNAM   2 L20 PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
FORMUL      L20    C24 H23 N5 O1

RESIDUE   L24     57
CONECT      N2A    3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C2     3 N2A  N1   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4A  C5
CONECT      O4A    2 C4   HO4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C5   C9  H101 H102
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C1B H121 H122
CONECT      C1B    3 C12  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C7B    3 C4B  O7B  N
CONECT      O7B    1 C7B
CONECT      N      3 C7B  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HN21    1 N2A
CONECT     HN22    1 N2A
CONECT      HO4    1 O4A
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    L24             57
HETSYN     L24 LY249543
HETNAM     L24 [[[2-AMINO-5,6,7,8-TETRAHYDRO-4-HYDROXY-PYRIDO[2,3-D]PY
HETNAM   2 L24 RIMIDIN-6-YL]-ETHYL]-PHENYL]-CARBONYL-GLUTAMIC ACID
FORMUL      L24    C21 H25 N5 O6

RESIDUE   L27     81
CONECT      O01    2 C02  C44
CONECT      C02    3 O01  O03  NP4
CONECT      O03    1 C02
CONECT      NP4    3 C02  C05  H1
CONECT      C05    4 NP4  C06  C36  H2
CONECT      C06    4 C05  O07  C08  H3
CONECT      O07    2 C06  H4
CONECT      C08    4 C06  C09  H5   H6
CONECT      C09    4 C08  C10  C17  N29
CONECT      C10    4 C09  C11  H7   H8
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C11  C15  H13
CONECT      C17    3 C09  O18  C35
CONECT      O18    1 C17
CONECT      N29    3 C09  C30  H14
CONECT      C30    3 N29  C35  H15
CONECT      C35    3 C17  C30  C50
CONECT      C36    4 C05  C37  H16  H17
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H18
CONECT      C39    3 C38  C40  H19
CONECT      C40    3 C39  C41  H20
CONECT      C41    3 C40  C42  H21
CONECT      C42    3 C37  C41  H22
CONECT      C44    4 O01  C45  C48  H23
CONECT      C45    4 C44  O46  H24  H25
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48  H26  H27
CONECT      C48    4 C44  C47  H28  H29
CONECT      C49    4 C50  N54  H30  H31
CONECT      C50    4 C35  C49  C51  H32
CONECT      C51    3 C50  C52  C55
CONECT      C52    3 C51  C53  C58
CONECT      C53    3 C52  N54  O59
CONECT      N54    3 C49  C53  H33
CONECT      C55    3 C51  C56  H34
CONECT      C56    3 C55  C57  H35
CONECT      C57    3 C56  C58  H36
CONECT      C58    3 C52  C57  H37
CONECT      O59    1 C53
CONECT      H1     1 NP4
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 O07
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 N29
CONECT      H15    1 C30
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C38
CONECT      H19    1 C39
CONECT      H20    1 C40
CONECT      H21    1 C41
CONECT      H22    1 C42
CONECT      H23    1 C44
CONECT      H24    1 C45
CONECT      H25    1 C45
CONECT      H26    1 C47
CONECT      H27    1 C47
CONECT      H28    1 C48
CONECT      H29    1 C48
CONECT      H30    1 C49
CONECT      H31    1 C49
CONECT      H32    1 C50
CONECT      H33    1 N54
CONECT      H34    1 C55
CONECT      H35    1 C56
CONECT      H36    1 C57
CONECT      H37    1 C58
END   
HET    L27             81
HETSYN     L27 LDC271 INHIBITOR
HETNAM     L27 {1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO
HETNAM   2 L27 - ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDR
HETNAM   3 L27 OXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
FORMUL      L27    C35 H37 N3 O6

RESIDUE   L2C     75
CONECT      O11    1 C11
CONECT      C11    3 O11  C12  O42
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      O21    1 C21
CONECT      C21    3 O21  C22  O41
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C41    4 O41  C42 H411 H412
CONECT      O41    2 C21  C41
CONECT      C42    4 C41  O42  C43  H42
CONECT      O42    2 C11  C42
CONECT      C43    4 C42  O43 H431 H432
CONECT      O43    2 C43 HO43
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HO43    1 O43
END   
HET    L2C             75
HETNAM     L2C (2S)-3-HYDROXY-2-(NONANOYLOXY)PROPYL LAURATE
FORMUL      L2C    C24 H46 O5

RESIDUE   L2G     85
CONECT      C1     3 C2   C3   N1
CONECT      C2     3 C1   C4   C5
CONECT      C3     3 C1   C6   C7
CONECT      N1     2 C1   N2
CONECT      C4     3 C2   N2   N3
CONECT      C5     3 C2   N4   N5
CONECT      C6     3 C3   C8   H6
CONECT      C7     3 C3   C9   H7
CONECT      N2     3 N1   C4   C10
CONECT      N3     2 C4   C11
CONECT      N4     2 C5   C11
CONECT      N5     3 C5  H5N1 H5N2
CONECT      C8     3 C6   C12  O1
CONECT      C9     3 C7   C12  H9
CONECT      C10    4 N2   C13  C14  H10
CONECT      C11    3 N3   N4   H11
CONECT      C12    3 C8   C9   N6
CONECT      O1     2 C8   C15
CONECT      C13    4 C10  C16 H131 H132
CONECT      C14    4 C10  C17 H141 H142
CONECT      N6     3 C12  C18  HA
CONECT      C15    4 O1  H151 H152 H153
CONECT      C16    4 C13  C19 H161 H162
CONECT      C17    4 C14  C19 H171 H172
CONECT      C18    3 N6   C20  O2
CONECT      C19    4 C16  C17  N7   H19
CONECT      C20    3 C18  N8   C21
CONECT      O2     1 C18
CONECT      N7     3 C19  C22  C23
CONECT      N8     3 C20  C24  C25
CONECT      C21    3 C20  C26  H21
CONECT      C22    4 N7   C27 H221 H222
CONECT      C23    4 N7   C28 H231 H232
CONECT      C24    3 N8   C26  C29
CONECT      C25    4 N8  H251 H252 H253
CONECT      C26    3 C21  C24  C30
CONECT      C27    4 C22  N9  H271 H272
CONECT      C28    4 C23  N9  H281 H282
CONECT      C29    3 C24  C31  H29
CONECT      C30    3 C26  C32  H30
CONECT      N9     3 C27  C28  C33
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C30  C31  H32
CONECT      C33    3 N9   C34  O3
CONECT      C34    4 C33 H341 H342 H343
CONECT      O3     1 C33
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 N6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    L2G             85
HETNAM     L2G N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4
HETNAM   2 L2G -AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENY
HETNAM   3 L2G L)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
FORMUL      L2G    C34 H39 N9 O3

RESIDUE   L2P    134
CONECT      C1     4 O1   C2   H12  H11
CONECT      O1     2 C1   C11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C41
CONECT      C3     4 C2   O3   H32  H31
CONECT      O3     2 C3   H3O
CONECT      C11    4 O1   C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H143 H142 H141
CONECT      C15    4 C13  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H193 H192 H191
CONECT      C20    4 C18  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H243 H242 H241
CONECT      C25    4 C23  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H293 H292 H291
CONECT      C30    4 C28 H303 H302 H301
CONECT      C41    4 O2   C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H443 H442 H441
CONECT      C45    4 C43  C46 H452 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46  C48 H472 H471
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H493 H492 H491
CONECT      C50    4 C48  C51 H502 H501
CONECT      C51    4 C50  C52 H512 H511
CONECT      C52    4 C51  C53 H522 H521
CONECT      C53    4 C52  C54  C55  H53
CONECT      C54    4 C53 H543 H542 H541
CONECT      C55    4 C53  C56 H552 H551
CONECT      C56    4 C55  C57 H562 H561
CONECT      C57    4 C56  C58 H572 H571
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H593 H592 H591
CONECT      C60    4 C58 H603 H602 H601
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H3O    1 O3
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H13    1 C13
CONECT     H143    1 C14
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H18    1 C18
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H23    1 C23
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT      H43    1 C43
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT      H48    1 C48
CONECT     H493    1 C49
CONECT     H492    1 C49
CONECT     H491    1 C49
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT      H53    1 C53
CONECT     H543    1 C54
CONECT     H542    1 C54
CONECT     H541    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT     H562    1 C56
CONECT     H561    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT      H58    1 C58
CONECT     H593    1 C59
CONECT     H592    1 C59
CONECT     H591    1 C59
CONECT     H603    1 C60
CONECT     H602    1 C60
CONECT     H601    1 C60
END   
HET    L2P            134
HETSYN     L2P 1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCEROL
HETNAM     L2P 2,3-DI-PHYTANYL-GLYCEROL
FORMUL      L2P    C43 H88 O3

RESIDUE   L34     55
CONECT      N2A    3 C2  HN21 HN22
CONECT      N1     2 C2   C8A
CONECT      C2     3 N2A  N1   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4A  C4A
CONECT      O4A    2 C4   HO4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   CX
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      CX     3 N5   OX   N10
CONECT      OX     1 CX
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 CX   C9   C1B
CONECT      C1B    3 N10  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C7B    3 C4B  O7B  N
CONECT      O7B    1 C7B
CONECT      N      3 C7B  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HN21    1 N2A
CONECT     HN22    1 N2A
CONECT      HO4    1 O4A
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    L34             55
HETSYN     L34 LY345899
HETNAM     L34 4-(7-AMINO-9-HYDROXY-1-OXO-3,3A,4,5-TETRAHYDRO-2,5,6,8,
HETNAM   2 L34 9B-PENTAAZA-CYCLOPENTA[A]NAPHTHALEN-2-YL)-PHENYLCARBONY
HETNAM   3 L34 L-GLUTAMIC ACID
FORMUL      L34    C20 H21 N7 O7

RESIDUE   L35     41
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   N2   O1
CONECT      C8     3 C9   C13  O2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C15  C16  C17  O2
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    3 C14  O3   O4
CONECT      N1     3 C1   C7   HN1
CONECT      N2     3 C7   C11  HN2
CONECT      O1     1 C7
CONECT      O2     2 C8   C14
CONECT      O3     2 C17  HO3
CONECT      O4     1 C17
CONECT      CL1    1 C5
CONECT      CL2    1 C3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO3    1 O3
END   
HET    L35             41
HETNAM     L35 2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOX
HETNAM   2 L35 Y]-2-METHYLPROPANOIC ACID
FORMUL      L35    C17 H16 Cl2 N2 O4

RESIDUE   L37     50
CONECT      N2A    3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C2     3 N2A  N1   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4A  C5
CONECT      O4A    2 C4   HO4
CONECT      N5A    3 C5  HN51 HN52
CONECT      C5     3 C4   N5A  C6
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O8A  N9
CONECT      O8A    1 C8
CONECT      N9     3 C8   C1B  HN9
CONECT      C1B    3 N9   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C7B    3 C4B  O7B  N
CONECT      O7B    1 C7B
CONECT      N      3 C7B  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HN21    1 N2A
CONECT     HN22    1 N2A
CONECT      HO4    1 O4A
CONECT     HN51    1 N5A
CONECT     HN52    1 N5A
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    L37             50
HETSYN     L37 LY374571
HETNAM     L37 [[N'-(2,5-DIAMINO-6-HYDROXY-PYRIMIDIN-4-YL)-UREAYL]-PHE
HETNAM   2 L37 N-4-YL]-CARBONYL-GLUTAMIC ACID
FORMUL      L37    C17 H19 N7 O7

RESIDUE   L3G     79
CONECT      C1     3 C2   C3   N1
CONECT      C2     3 C1   C4   C5
CONECT      C3     3 C1   C6   C7
CONECT      N1     2 C1   N2
CONECT      C4     3 C2   N2   N3
CONECT      C5     3 C2   N4   N5
CONECT      C6     3 C3   C8   H6
CONECT      C7     3 C3   C9   H7
CONECT      N2     3 N1   C4   C10
CONECT      N3     2 C4   C11
CONECT      N4     2 C5   C11
CONECT      N5     3 C5  H5N1 H5N2
CONECT      C8     3 C6   C12  O1
CONECT      C9     3 C7   C12  H9
CONECT      C11    3 N3   N4   H11
CONECT      C12    3 C8   C9   N6
CONECT      O1     2 C8   C15
CONECT      C13    4 C16  O3  H131 H132
CONECT      C14    4 C17  O3  H141 H142
CONECT      N6     3 C12  C18  HA
CONECT      C15    4 O1  H151 H152 H153
CONECT      C16    4 C13  C19 H161 H162
CONECT      C17    4 C14  C19 H171 H172
CONECT      C18    3 N6   C20  O2
CONECT      C19    4 C16  C17  N7   H19
CONECT      C20    3 C18  N8   C21
CONECT      O2     1 C18
CONECT      N7     3 C19  C22  C23
CONECT      N8     3 C20  C24  C25
CONECT      C21    3 C20  C26  H21
CONECT      C22    4 N7   C27 H221 H222
CONECT      C23    4 N7   C28 H231 H232
CONECT      C24    3 N8   C26  C29
CONECT      C25    4 N8  H251 H252 H253
CONECT      C26    3 C21  C24  C30
CONECT      C27    4 C22  C10 H271 H272
CONECT      C28    4 C23  C10 H281 H282
CONECT      C29    3 C24  C31  H29
CONECT      C30    3 C26  C32  H30
CONECT      C10    4 N2   C27  C28  H10
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C30  C31  H32
CONECT      O3     2 C13  C14
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 N6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H10    1 C10
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    L3G             79
HETNAM     L3G N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-
HETNAM   2 L3G 4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL
HETNAM   3 L3G )-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
FORMUL      L3G    C32 H36 N8 O3

RESIDUE   L3P    153
CONECT      C1     4 C2   O1   H12  H11
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H32  H31
CONECT      C4     4 C5   O4   H42  H41
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H62  H61
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   C41
CONECT      O3     2 C3   P1
CONECT      O4     2 C4   P1
CONECT      O5     2 C5   H5O
CONECT      O6     2 C6   P2
CONECT      O1P    1 P1
CONECT      O2P    1 P1
CONECT      O4P    1 P2
CONECT      O5P    1 P2
CONECT      O6P    2 P2  HOP6
CONECT      P1     4 O3   O4   O1P  O2P
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      C11    4 O1   C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H143 H142 H141
CONECT      C15    4 C13  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H193 H192 H191
CONECT      C20    4 C18  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H243 H242 H241
CONECT      C25    4 C23  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H293 H292 H291
CONECT      C30    4 C28 H303 H302 H301
CONECT      C41    4 O2   C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H443 H442 H441
CONECT      C45    4 C43  C46 H452 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46  C48 H472 H471
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H493 H492 H491
CONECT      C50    4 C48  C51 H502 H501
CONECT      C51    4 C50  C52 H512 H511
CONECT      C52    4 C51  C53 H522 H521
CONECT      C53    4 C52  C54  C55  H53
CONECT      C54    4 C53 H543 H542 H541
CONECT      C55    4 C53  C56 H552 H551
CONECT      C56    4 C55  C57 H562 H561
CONECT      C57    4 C56  C58 H572 H571
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H593 H592 H591
CONECT      C60    4 C58 H603 H602 H601
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H5O    1 O5
xxCONECT     HOP6    1 O6P
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H13    1 C13
CONECT     H143    1 C14
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H18    1 C18
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H23    1 C23
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT      H43    1 C43
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT      H48    1 C48
CONECT     H493    1 C49
CONECT     H492    1 C49
CONECT     H491    1 C49
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT      H53    1 C53
CONECT     H543    1 C54
CONECT     H542    1 C54
CONECT     H541    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT     H562    1 C56
CONECT     H561    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT      H58    1 C58
CONECT     H593    1 C59
CONECT     H592    1 C59
CONECT     H591    1 C59
CONECT     H603    1 C60
CONECT     H602    1 C60
CONECT     H601    1 C60
END   
HET    L3P            153
HETNAM     L3P 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCE
HETNAM   2 L3P ROL-1'-PHOSPHATE
FORMUL      L3P    C46 H94 O11 P2 2-

RESIDUE   L47     37
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5  CL35
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    3 C3   N12  C15
CONECT      N12    2 C11  N13
CONECT      N13    3 N12  C14  C20
CONECT      C14    4 N13  C15  C18  H14
CONECT      C15    4 C11  C14 H151 H152
CONECT      C18    3 C14  C26  C30
CONECT      C20    3 N13  C21  O25
CONECT      C21    4 C20 H211 H212 H213
CONECT      O25    1 C20
CONECT      C26    3 C18  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O36
CONECT      C30    3 C18  C29  H30
CONECT     CL35    1 C4
CONECT      O36    2 C29  H36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H36    1 O36
END   
HET    L47             37
HETNAM     L47 3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRA
HETNAM   2 L47 ZOL-5-YL]PHENOL
FORMUL      L47    C17 H15 Cl1 N2 O2

RESIDUE   L4G     68
CONECT      C5     3 C10  C2   C11
CONECT      C6     3 C2   C12  H6
CONECT      C7     3 C13  C3   C12
CONECT      C8     3 C3   C14  H8
CONECT      C10    3 C5   C17  H10
CONECT      C13    3 C7   C19  H13
CONECT      C15    3 C20  C9   H15
CONECT      C17    3 C10  C22  H17
CONECT      C20    3 C15  C24  H20
CONECT      C21    3 C24  C16  H21
CONECT      C22    3 C17  C18  S25
CONECT      C24    3 C20  C21  O26
CONECT      C1     3 C2   C3   O4
CONECT      C2     3 C5   C6   C1
CONECT      C3     3 C7   C8   C1
CONECT      O4     2 C1   C9
CONECT      C9     3 C15  O4   C16
CONECT      C11    3 C5   C18  H11
CONECT      C12    3 C6   C7   H12
CONECT      C14    3 C8   C19  H14
CONECT      C16    3 C21  C9   H16
CONECT      C18    3 C22  C11  H18
CONECT      C19    3 C13  C14  O23
CONECT      O23    2 C19  H23
CONECT      S25    4 C22  C27  O28  O29
CONECT      O26    2 C24  C30
CONECT      C27    4 S25 H271 H272 H273
CONECT      O28    1 S25
CONECT      O29    1 S25
CONECT      C30    4 O26  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  C34
CONECT      C33    4 N32  C35 H331 H332
CONECT      C34    4 N32  C36 H341 H342
CONECT      C35    4 C33  C37 H351 H352
CONECT      C36    4 C34  C37 H361 H362
CONECT      C37    4 C35  C36 H371 H372
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H23    1 O23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
END   
HET    L4G             68
HETNAM     L4G 6-(4-METHYLSULFONYL-PHENYL)-5-[4-(2-PIPERIDIN-1-YLETHOX
HETNAM   2 L4G Y)PHENOXY]NAPHTHALEN-2-OL
FORMUL      L4G    C30 H31 N1 O5 S1

RESIDUE   L4P    150
CONECT      C1     4 C2   O1   H12  H11
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H32  H31
CONECT      C4     4 C5   O4   H42  H41
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H62  H61
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   C41
CONECT      O3     2 C3   P1
CONECT      O4     2 C4   P1
CONECT      O5     2 C5   H5O
CONECT      O6     2 C6   H6O
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      P1     4 O3   O4   O1P  O2P
CONECT      C11    4 O1   C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H143 H142 H141
CONECT      C15    4 C13  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H193 H192 H191
CONECT      C20    4 C18  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H243 H242 H241
CONECT      C25    4 C23  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H293 H292 H291
CONECT      C30    4 C28 H303 H302 H301
CONECT      C41    4 O2   C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H443 H442 H441
CONECT      C45    4 C43  C46 H452 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46  C48 H472 H471
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H493 H492 H491
CONECT      C50    4 C48  C51 H502 H501
CONECT      C51    4 C50  C52 H512 H511
CONECT      C52    4 C51  C53 H522 H521
CONECT      C53    4 C52  C54  C55  H53
CONECT      C54    4 C53 H543 H542 H541
CONECT      C55    4 C53  C56 H552 H551
CONECT      C56    4 C55  C57 H562 H561
CONECT      C57    4 C56  C58 H572 H571
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H593 H592 H591
CONECT      C60    4 C58 H603 H602 H601
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H5O    1 O5
CONECT      H6O    1 O6
xxCONECT     HOP2    1 O2P
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H13    1 C13
CONECT     H143    1 C14
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H18    1 C18
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H23    1 C23
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT      H43    1 C43
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT      H48    1 C48
CONECT     H493    1 C49
CONECT     H492    1 C49
CONECT     H491    1 C49
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT      H53    1 C53
CONECT     H543    1 C54
CONECT     H542    1 C54
CONECT     H541    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT     H562    1 C56
CONECT     H561    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT      H58    1 C58
CONECT     H593    1 C59
CONECT     H592    1 C59
CONECT     H591    1 C59
CONECT     H603    1 C60
CONECT     H602    1 C60
CONECT     H601    1 C60
END   
HET    L4P            150
HETSYN     L4P 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCE
HETSYN   2 L4P ROL
HETNAM     L4P 3-[GLYCEROLYLPHOSPHONYL]-[1,2-DI-PHYTANYL]GLYCEROL
FORMUL      L4P    C46 H95 O8 P1

RESIDUE   L75     96
CONECT      N1     3 C1   C9   C31
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   N3   H21
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   H1
CONECT      C4     4 N2   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N3     3 C2   C8   C10
CONECT      C8     4 N3   C9   H81  H82
CONECT      C9     4 N1   C8   H91  H92
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    4 C10  O2   C12 H111
CONECT      O2     2 C11  H2
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT      C21    3 C13  O3   N4
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  H3
CONECT      C22    4 N4   C23  C30 H221
CONECT      C23    4 C22  O4   C24 H231
CONECT      O4     2 C23  H4
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C22  C25  C29
CONECT      C31    4 N1   C38 H311 H312
CONECT      C32    3 C33  C37 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35  O5
CONECT      C35    3 C34  C36  C39
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C32  C36 H371
CONECT      O5     2 C34  C38
CONECT      C38    3 C31  O5   C39
CONECT      C39    3 C35  C38 H391
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H1     1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT      H2     1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT      H3     1 N4
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT      H4     1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H391    1 C39
END   
HET    L75             96
HETSYN     L75 L-756,423
HETNAM     L75 N-[2(R)-HYDROXY-1(S)-INDANYL]-2(R)-PHENYLMETHYL-4(S)-HY
HETNAM   2 L75 DROXY-5-[4-[2-BENZOFURANYLMETHYL]-2(S)-[TERT-BUTYLAMINO
HETNAM   3 L75 CARBONYL]-PIPERAZINYL]-PENTANEAMIDE
FORMUL      L75    C39 H48 N4 O5

RESIDUE   L79     58
CONECT      C      4 C1   C3   H1A  H2A
CONECT      C1     4 C    O    C4   H1
CONECT      O      2 C1   C2
CONECT      C2     4 O    C3   C11  H2
CONECT      C3     4 C    C2   C8   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O1   O7
CONECT      O1     2 C6   HO1
CONECT      O7     1 C6
CONECT      C8     3 C3   C9   C12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C10  H11
CONECT      C12    3 C8   C13  C25
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    4 C14  C16  C17  C18
CONECT      C16    4 C15  C22 H161 H162
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    4 C15 H181 H182 H183
CONECT      C19    3 C14  C20  C24
CONECT      C20    4 C19  C21  C22  C23
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C16  C20 H221 H222
CONECT      C23    4 C20 H231 H232 H233
CONECT      C24    3 C19  C25  H24
CONECT      C25    3 C12  C24  H25
CONECT      H1A    1 C
CONECT      H2A    1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    L79             58
HETNAM     L79 (S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2-
HETNAM   2 L79 NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-PROPENOIC 
HETNAM   3 L79 ACID
FORMUL      L79    C25 H30 O3

RESIDUE   L86     69
CONECT      C8     3 C2   C6   H8
CONECT      C2     3 C8   C10  C11
CONECT      C10    3 C2   C4   H10
CONECT      C4     3 C10  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C8   C5   H6
CONECT      C11    4 C2   C1  H111 H112
CONECT      C1     4 C11  N18  C7   H1
CONECT      N18    3 C1   C21  H18
CONECT      C21    3 N18  C22  N3
CONECT      C22    3 C21  N23  O28
CONECT      N23    3 C22  C24  C33
CONECT      C24    3 N23  C25  CL2
CONECT      C25    3 C24  N3   H25
CONECT      N3     2 C21  C25
CONECT      O28    1 C22
CONECT      CL2    1 C24
CONECT      C33    4 N23  C34 H331 H332
CONECT      C34    3 C33  N37  O38
CONECT      N37    3 C34  C39  H37
CONECT      O38    1 C34
CONECT      C39    4 N37  C40 H391 H392
CONECT      C40    3 C39  C43  C15
CONECT      C43    3 C40  C44  C9
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C50  H45
CONECT      C15    3 C40  C50  H15
CONECT      C9     4 C43  C3   H91  H92
CONECT      C50    3 C45  C15  H50
CONECT      C3     4 C9   N5   H31  H32
CONECT      C7     4 C1   N2   H71  H72
CONECT      N2     3 C7   C14  H2
CONECT      N5     3 C3   C12  HN5
CONECT      C12    4 N5   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N2   C13 H141 H142
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H1     1 C1
CONECT      H18    1 N18
CONECT      H25    1 C25
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 N37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H15    1 C15
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H50    1 C50
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 N2
CONECT      HN5    1 N5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    L86             69
HETSYN     L86 COMPOUND 31
HETNAM     L86 (11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18
HETNAM   2 L86 ,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-BENZOHEXAAZA
HETNAM   3 L86 CYCLOHENICOSINE-3,24-DIONE
FORMUL      L86    C27 H33 Cl1 N6 O2

RESIDUE   L98     29
CONECT      S      2 C1   HS
CONECT      C1     4 S    C2  H11A  H12
CONECT      C2     4 C1   C3   C13  H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   N9
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C5   C7   H8
CONECT      N9     3 C5   C10  HN9
CONECT      C10    3 N9   N11  N12
CONECT      N11    2 C10  H11
CONECT      N12    3 C10 H121 H122
CONECT      C13    3 C2   O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13  H15
CONECT      HS     1 S
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
xxCONECT      H15    1 O15
END   
HET    L98             29
HETSYN     L98 2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID
HETNAM     L98 (2R)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-SULFANYL
HETNAM   2 L98 PROPANOIC ACID
FORMUL      L98    C10 H13 N3 O2 S1

RESIDUE    LA      1
END   
HET    LA               1
HETNAM     LA  LANTHANUM (III) ION
FORMUL      LA     La1 3+

RESIDUE   LA1     76
CONECT      O70    1 C69
CONECT      C69    3 O70  N71  C30
CONECT      N71    3 C69  C73  H71
CONECT      C73    4 N71 H731 H732 H733
CONECT      C30    4 C69  C49  N2   H30
CONECT      C49    4 C30  C52 H491 H492
CONECT      C52    3 C49  C59  C53
CONECT      C59    3 C52  C58  H59
CONECT      C58    3 C59  C61  C57
CONECT      C61    3 C58  C63  H61
CONECT      C63    3 C61  C65  H63
CONECT      C65    3 C63  C67  H65
CONECT      C67    3 C65  C57  H67
CONECT      C57    3 C58  C67  C55
CONECT      C55    3 C57  C53  H55
CONECT      C53    3 C52  C55  H53
CONECT      N2     3 C30  C3   C1
CONECT      C3     4 N2   C6   H31  H32
CONECT      C6     4 C3   C9  H61A  H62
CONECT      C9     3 C6   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  C27
CONECT      C12    4 N11  C14  C1   H12
CONECT      C14    4 C12  C17 H141 H142
CONECT      C17    4 C14  C23  C19  H17
CONECT      C23    4 C17 H231 H232 H233
CONECT      C19    4 C17 H191 H192 H193
CONECT      C1     3 N2   C12  O32
CONECT      O32    1 C1
CONECT      C27    4 N11  C33 H271 H272
CONECT      C33    3 C27  C39  C34
CONECT      C39    3 C33  C38  H39
CONECT      C38    3 C39  C41  C37
CONECT      C41    3 C38  C43  H41
CONECT      C43    3 C41  C45  H43
CONECT      C45    3 C43  C47  H45
CONECT      C47    3 C45  C37  H47
CONECT      C37    3 C38  C47  N36
CONECT      N36    2 C37  C34
CONECT      C34    3 C33  N36  H34
CONECT      H71    1 N71
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H733    1 C73
CONECT      H30    1 C30
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H59    1 C59
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT      H67    1 C67
CONECT      H55    1 C55
CONECT      H53    1 C53
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H61A    1 C6
CONECT      H62    1 C6
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H34    1 C34
END   
HET    LA1             76
HETSYN     LA1 (S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[
HETSYN   2 LA1 1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMID
HETSYN   3 LA1 E
HETNAM     LA1 (2R)-2-[3-ISOBUTYL-2,5-DIOXO-4-(QUINOLIN-3-YLMETHYL)-1,
HETNAM   2 LA1 4-DIAZEPAN-1-YL]-N-METHYL-3-(2-NAPHTHYL)PROPANAMIDE
FORMUL      LA1    C33 H36 N4 O3

RESIDUE   LAB     56
CONECT      O5     1 C18
CONECT      C18    3 O5   N1   S1
CONECT      N1     3 C18  C16  HN1
CONECT      C16    4 N1   C17  C15  H16
CONECT      C17    4 C16  S1  H171 H172
CONECT      S1     2 C18  C17
CONECT      C15    4 C16  O4   C14  O3
CONECT      O4     2 C15  HO4
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  O2   C12  H13
CONECT      O2     2 C13  C1
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  O3   C10  H11
CONECT      O3     2 C15  C11
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C20  C7   H8
CONECT      C20    4 C8  H201 H202 H203
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     3 C4   C19  C2
CONECT      C19    4 C3  H191 H192 H193
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   O1
CONECT      O1     1 C1
CONECT      HN1    1 N1
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO4    1 O4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H2     1 C2
END   
HET    LAB             56
HETNAM     LAB LATRUNCULIN B
FORMUL      LAB    C20 H29 N1 O5 S1

RESIDUE   LAC     12
CONECT      C1     3 C2   O1   OXT
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      OXT    2 C1   HXT
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    LAC             12
HETNAM     LAC LACTIC ACID
FORMUL      LAC    C3 H6 O3

RESIDUE   LAD     58
CONECT      N      3 CA   H2A  H1
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     4 CB   CD   HG2  HG1
CONECT      CD     4 CG   CE   HD2  HD1
CONECT      CE     4 CD   NZ   HE2  HE1
CONECT      NZ     3 CE   HZ2  HZ1
CONECT      C      3 CA   O    O3A
CONECT      O      1 C
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H62  H61
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' H2O1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' H3O1
CONECT      O1A    1 PA
CONECT      O2A    2 PA  H2AO
CONECT      O3A    2 C    PA
CONECT      H2A    1 N
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG2    1 CG
CONECT      HG1    1 CG
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HZ2    1 NZ
CONECT      HZ1    1 NZ
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2O1    1 O2'
CONECT      H3'    1 C3'
CONECT     H3O1    1 O3'
xxCONECT     H2AO    1 O2A
END   
HET    LAD             58
HETNAM     LAD ADENOSINE-5'-[LYSYL-PHOSPHATE]
FORMUL      LAD    C16 H26 N7 O8 P1

RESIDUE   LAE     36
CONECT      C1     4 C2   C5   N11  H11
CONECT      C2     3 C1   O3   O10
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5   H41  H42
CONECT      C5     4 C1   C4   H51  H52
CONECT      O10    1 C2
CONECT      N11    3 C1   C13 H111
CONECT      C13    3 N11  C14  O35
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C18  O36
CONECT      C18    4 C15  C19 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C22    4 C19  C25 H221 H222
CONECT      C25    4 C22  C28 H251 H252
CONECT      C28    4 C25 H281 H282 H283
CONECT      O35    1 C13
CONECT      O36    1 C15
CONECT      H11    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H111    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    LAE             36
HETSYN     LAE N-(3-OXO-OCTANAL-1-YL)-HOMOSERINE LACTONE
HETNAM     LAE 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE
FORMUL      LAE    C12 H19 N1 O4

RESIDUE   LAF     16
CONECT      C4     3 C5   C3   O4
CONECT      C5     4 C4   F   H5C1 H5C2
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   OH1
CONECT      O4     1 C4
CONECT      O1     1 C1
CONECT      OH1    2 C1   H1
CONECT      F      1 C5
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H1     1 OH1
END   
HET    LAF             16
HETNAM     LAF 5-FLUOROLEVULINIC ACID
FORMUL      LAF    C5 H7 F1 O3

RESIDUE   LAG     67
CONECT      CA1    3 NA1  CA2  NA5
CONECT      NA1    2 CA1  OA7
CONECT      OA7    2 NA1  HA7
CONECT      CA2    4 CA1  OA2  CA3  HA2
CONECT      OA2    2 CA2  H8
CONECT      CA3    4 CA2  OA3  CA4  HA3
CONECT      OA3    2 CA3  H7
CONECT      CA4    4 CA3  OA4  CA5  HA4
CONECT      OA4    2 CA4  CB1
CONECT      CA5    4 CA4  NA5  CA6  H1
CONECT      NA5    3 CA1  CA5  HA5
CONECT      CA6    4 CA5  OA6 HA61 HA62
CONECT      OA6    2 CA6  HA6
CONECT      CB1    4 OA4  CB2  OB5  HB1
CONECT      CB2    4 CB1  CB3  OB2  HB2
CONECT      CB3    4 CB2  CB4  OB3  HB3
CONECT      CB4    4 CB3  CB5  OB4  HB4
CONECT      CB5    4 CB4  CB6  OB5  HB5
CONECT      CB6    4 CB5  OB6 HB61 HB62
CONECT      OB2    2 CB2  H6
CONECT      OB3    2 CB3  H5
CONECT      OB4    2 CB4  CD1
CONECT      OB5    2 CB1  CB5
CONECT      OB6    2 CB6  HB6
CONECT      CD1    4 OB4  CD2  OD5  HD1
CONECT      CD2    4 CD1  CD3  OD2  HD2
CONECT      CD3    4 CD2  CD4  OD3  HD3
CONECT      CD4    4 CD3  CD5  OD4  HD4
CONECT      CD5    4 CD4  CD6  OD5  HD5
CONECT      CD6    4 CD5  OD6 HD61 HD62
CONECT      OD2    2 CD2  H4
CONECT      OD3    2 CD3  H3
CONECT      OD4    2 CD4  H2
CONECT      OD5    2 CD1  CD5
CONECT      OD6    2 CD6  HD6
CONECT      HA7    1 OA7
CONECT      HA2    1 CA2
CONECT      H8     1 OA2
CONECT      HA3    1 CA3
CONECT      H7     1 OA3
CONECT      HA4    1 CA4
CONECT      H1     1 CA5
CONECT      HA5    1 NA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT      HA6    1 OA6
CONECT      HB1    1 CB1
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT      H6     1 OB2
CONECT      H5     1 OB3
CONECT      HB6    1 OB6
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT      H4     1 OD2
CONECT      H3     1 OD3
CONECT      H2     1 OD4
CONECT      HD6    1 OD6
END   
HET    LAG             67
HETSYN     LAG MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5-LACTAM
HETNAM     LAG MALTOSYL-ALPHA (1,4)-(Z,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6
HETNAM   2 LAG -HYDROXYMETHYL-PIPERIDIN-2-ONE OXIME
FORMUL      LAG    C18 H32 N2 O15

RESIDUE   LAK     45
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C6'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 O1   C5' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
END   
HET    LAK             45
HETSYN     LAK ALLOLACTOSE
HETNAM     LAK BETA-D-GALACTOPYRANOSYL-1-6-BETA-D-GLUCOPYRANOSE
FORMUL      LAK    C12 H22 O11

RESIDUE   LAL     19
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      N      3 CA   CH1  CH2
CONECT      CA     4 CB   C    N    HA
CONECT      CH1    4 N   HH11 HH12 HH13
CONECT      CH2    4 N   HH21 HH22 HH23
CONECT      OXT    2 C    HXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HH13    1 CH1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      HXT    1 OXT
END   
HET    LAL             19
HETNAM     LAL N,N-DIMETHYL-L-ALANINE
FORMUL      LAL    C5 H11 N1 O2

RESIDUE   LAM     78
CONECT      C1     4 C2   O5   S3A  H11
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   O4   C5   H41
CONECT      O4     2 C4  HO41
CONECT      C5     4 C4   O5   C6   H51
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6  HO61
CONECT      C1A    4 C2A  O1A  O5A H1A1
CONECT      C2A    4 C1A  C3A  O2A H2A1
CONECT      C3A    4 C2A  C4A  S3A H3A1
CONECT      C4A    4 C3A  C5A  O4A H4A1
CONECT      C5A    4 C4A  C6A  O5A H5A1
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1A    2 C1A  C3B
CONECT      O2A    2 C2A HA21
CONECT      O4A    2 C4A HA41
CONECT      S3A    2 C1   C3A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HA61
CONECT      C1B    4 C2B  O1B  O5B H1B1
CONECT      C2B    4 C1B  C3B  O2B H2B1
CONECT      C3B    4 O1A  C2B  C4B H3B1
CONECT      C4B    4 C3B  C5B  O4B H4B1
CONECT      C5B    4 C4B  C6B  O5B H5B1
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O1B    2 C1B  C1'
CONECT      O2B    2 C2B HB21
CONECT      O4B    2 C4B HB41
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HB61
CONECT      C1'    3 O1B  C2'  C6'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C5'  N4'
CONECT      C5'    3 C4'  C6' H5'1
CONECT      C6'    3 C1'  C5' H6'1
CONECT      N4'    3 C4'  O'5  O'6
CONECT      O'5    1 N4'
CONECT      O'6    1 N4'
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT     HO41    1 O4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HO61    1 O6
CONECT     H1A1    1 C1A
CONECT     H2A1    1 C2A
CONECT     H3A1    1 C3A
CONECT     H4A1    1 C4A
CONECT     H5A1    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HA21    1 O2A
CONECT     HA41    1 O4A
CONECT     HA61    1 O6A
CONECT     H1B1    1 C1B
CONECT     H2B1    1 C2B
CONECT     H3B1    1 C3B
CONECT     H4B1    1 C4B
CONECT     H5B1    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HB21    1 O2B
CONECT     HB41    1 O4B
CONECT     HB61    1 O6B
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H5'1    1 C5'
CONECT     H6'1    1 C6'
END   
HET    LAM             78
HETSYN     LAM 4'-NITROPHENYL-3I-THIOLAMINARITRIOSIDE
HETNAM     LAM 4'-NITROPHENYL-S-(BETA-D-GLUCOPYRANOSYL)-(1-3)-(3-THIO-
HETNAM   2 LAM BETA-D-GLUCOPYRANOSYL)-(1-3)-BETA-D-GLUCOPYRANOSIDE
FORMUL      LAM    C24 H35 N1 O17 S1

RESIDUE   LAN     81
CONECT      C6     3 C5   C24  C7
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      C4     4 C5   C3  H4C1 H4C2
CONECT      C3     4 C4   C25  C1   H3
CONECT      C25    4 C3   C26  C27  C28
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C25  O29  C30  H28
CONECT      O29    2 C28  H29
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C1  H311 H312
CONECT      C1     4 C3   C31  C2   C24
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT      C24    3 C6   C1   C23
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C10 H221 H222
CONECT      C10    4 C22  C11  C7   C12
CONECT      C11    4 C10 H111 H112 H113
CONECT      C7     4 C6   C10  C8   C9
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C9     4 C7   C21 H9C1 H9C2
CONECT      C21    4 C9   C12 H211 H212
CONECT      C12    4 C10  C21  C13  H12
CONECT      C13    4 C12  C20  C14  H13
CONECT      C20    4 C13 H201 H202 H203
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C19  C18
CONECT      C19    4 C17 H191 H192 H193
CONECT      C18    4 C17 H181 H182 H183
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H3     1 C3
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 C28
CONECT      H29    1 O29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    LAN             81
HETNAM     LAN LANOSTEROL
FORMUL      LAN    C30 H50 O1

RESIDUE   LAP     72
CONECT      O1     2 C1   C13
CONECT      O2     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 O1   C14 H131 H132
CONECT      C14    4 C13  C15  O3   H14
CONECT      C15    4 C14  O4  H151 H152
CONECT      C16    4 C17  O6  H161 H162
CONECT      C17    4 C16  N8  H171 H172
CONECT      C18    4 N8  H181 H182 H183
CONECT      C19    4 N8  H191 H192 H193
CONECT      C20    4 N8  H201 H202 H203
CONECT      O3     2 C14  HO3
CONECT      O4     2 C15  P9
CONECT      O5     1 P9
CONECT      O6     2 C16  P9
CONECT      O7     2 P9   HO7
CONECT      N8     4 C17  C18  C19  C20
CONECT      P9     4 O4   O5   O6   O7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO3    1 O3
xxCONECT      HO7    1 O7
END   
HET    LAP             72
HETSYN     LAP L-ALFA-LYSOPHOSPHATIDYLCHOLINE, LAUROYL
HETNAM     LAP [2-((1-OXODODECANOXY-(2-HYDROXY-3-PROPANYL))-PHOSPHONAT
HETNAM   2 LAP E-OXY)-ETHYL]-TRIMETHYLAMMONIUM
FORMUL      LAP    C20 H43 N1 O7 P1 1+

RESIDUE   LAR     60
CONECT      S1     2 C19  C20
CONECT      N1     3 C18  C20  HN1
CONECT      O1     1 C1
CONECT      O2     2 C1   C15
CONECT      O3     2 C13  C17
CONECT      O4     2 C17  HO4
CONECT      O5     1 C20
CONECT      C1     3 O1   O2   C2
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C21
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    4 C9   C11  C22 H101
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 O3   C12  C14 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 O2   C14  C16 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 O3   O4   C16  C18
CONECT      C18    4 N1   C17  C19 H181
CONECT      C19    4 S1   C18 H191 H192
CONECT      C20    3 S1   N1   O5
CONECT      C21    4 C3  H211 H212 H213
CONECT      C22    4 C10 H221 H222 H223
CONECT      HN1    1 N1
CONECT      HO4    1 O4
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    LAR             60
HETSYN     LAR 4-(17-HYDROXY-5,12-DIMETHYL-3-OXO-2,16-DIOXABICYCLO[13.
HETSYN   2 LAR 3.1]NONADECA-4,8,10-TRIEN-17-YL)-2-THIAZOLIDINONE
HETNAM     LAR LATRUNCULIN A
FORMUL      LAR    C22 H31 N1 O5 S1

RESIDUE   LAT     45
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
END   
HET    LAT             45
HETNAM     LAT LACTOSE
FORMUL      LAT    C12 H22 O11

RESIDUE   LAU     38
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    LAU             38
HETNAM     LAU DODECANOIC ACID
FORMUL      LAU    C12 H24 O2

RESIDUE   LAX     56
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    LAX             56
HETSYN     LAX DIHOMO-GAMMA-LINOLENIC ACID
HETNAM     LAX EICOSA-8,11,14-TRIENOIC ACID
FORMUL      LAX    C20 H34 O2

RESIDUE   LAZ     23
CONECT      O7     1 C7
CONECT      C7     3 O7   N8   C6
CONECT      N8     3 C7   C9   H8
CONECT      C9     4 N8   C10 H9C1 H9C2
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  H10
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   CL3  C2
CONECT      CL3    1 C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H8     1 N8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 O10
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    LAZ             23
HETSYN     LAZ 4-CHLORO-N-(2-HYDROXYETHYL)BENZAMIDE
HETNAM     LAZ N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE
FORMUL      LAZ    C9 H10 Cl1 N1 O2

RESIDUE   LBT     45
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1'  HD
CONECT      O2'    2 C2'  HE
CONECT      O3'    2 C3'  HF
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      HC     1 O4
CONECT      H6     1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      HD     1 O1'
CONECT      HE     1 O2'
CONECT      HF     1 O3'
CONECT      H6'    1 O6'
END   
HET    LBT             45
HETNAM     LBT LACTOSE
FORMUL      LBT    C12 H22 O11

RESIDUE   LBV     79
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      CAC    3 CBC  C3C HAC1
CONECT      C3C    3 CAC  C4C  C2C
CONECT      C4C    3 C3C  N_C  CHD
CONECT      N_C    3 C4C  C1C HN_C
CONECT      C1C    3 N_C  O_C  C2C
CONECT      O_C    1 C1C
CONECT      C2C    4 C3C  C1C  CMC  H2C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CHD    3 C4C  C1D HHD1
CONECT      C1D    3 CHD  N_D  C2D
CONECT      N_D    3 C1D  C4D HN_D
CONECT      C4D    3 N_D  C3D  CHA
CONECT      C3D    3 C4D  CAD  C2D
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O2D  O1D
CONECT      O2D    2 CGD HO2D
CONECT      O1D    1 CGD
CONECT      C2D    3 C1D  C3D  CMD
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CHA    3 C4D  C1A HHA1
CONECT      C1A    3 CHA  C2A  N_A
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O2A  O1A
CONECT      O2A    2 CGA HO2A
CONECT      O1A    1 CGA
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C4A    3 C3A  N_A  CHB
CONECT      N_A    2 C1A  C4A
CONECT      CHB    3 C4A  C1B HHB1
CONECT      C1B    3 CHB  C2B  N_B
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      C4B    3 C3B  O_B  N_B
CONECT      O_B    1 C4B
CONECT      N_B    3 C1B  C4B  HN1
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HAC1    1 CAC
CONECT     HN_C    1 N_C
CONECT      H2C    1 C2C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HHD1    1 CHD
CONECT     HN_D    1 N_D
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT     HO2D    1 O2D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HHA1    1 CHA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT     HO2A    1 O2A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HHB1    1 CHB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HN1    1 N_B
END   
HET    LBV             79
HETSYN     LBV 2(R),3(E)- PHYTOCHROMOBILIN
HETNAM     LBV 3-{(2Z)-2-{[3-(2-CARBOXYETHYL)-5-{(Z)-[(3E,4S)-3-ETHYLI
HETNAM   2 LBV DENE-4-METHYL-5-OXOPYRROLIDIN-2-YLIDENE]METHYL}-4-METHY
HETNAM   3 LBV L-1H-PYRROL-2-YL]METHYLENE}-4-METHYL-5-[(Z)-(3-METHYL-5
HETNAM   4 LBV -OXO-4-VINYL-1,5-DIHYDRO-2H-PYRROL-2-YLIDENE)METHYL]-2H
HETNAM   5 LBV -PYRROL-3-YL}PROPANOIC ACID
FORMUL      LBV    C33 H36 N4 O6

RESIDUE    LC     35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    LC              35
HETNAM     LC  L-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      LC     C9 H14 N3 O8 P1

RESIDUE   LCA     38
CONECT      P      4 O1P  O5'  O2P  OXT
CONECT      O1P    2 P    H1P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C6'    4 C4'  O2' H6'1 H6'2
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      C4     3 N9   C5   N3
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   N6   N1
CONECT      C2'    4 C3'  C1'  O2' H2'1
CONECT      N6     3 C6   H61  H62
CONECT      C4'    4 C5'  C3'  C6'  O4'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2     3 N1   N3   H2
CONECT      N1     2 C6   C2
CONECT      O4'    2 C4'  C1'
CONECT      O2P    1 P
CONECT      N3     2 C4   C2
CONECT      O3'    2 C3'  HB
CONECT      OXT    2 P    HA
CONECT      O2'    2 C6'  C2'
xxCONECT      H1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H3'    1 C3'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HB     1 O3'
CONECT      HA     1 OXT
END   
HET    LCA             38
HETNAM     LCA [(1R,3R,4R,7S)-7-HYDROXY-3-(ADENIN-9-YL)-2,5-DIOXABICYC
HETNAM   2 LCA LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      LCA    C11 H14 N5 O7 P1

RESIDUE   LCC     39
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  C6'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H41  H42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  O2' H2'1
CONECT      O2'    2 C2'  C6'
CONECT      O3'    2 C3'  H3T
CONECT      C6'    4 C4'  O2' H6'1 H6'2
CONECT      P      4 O5'  O1P  O2P  OXT
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      OXT    2 P    HXT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT      H3T    1 O3'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
xxCONECT      H1P    1 O1P
xxCONECT      HXT    1 OXT
END   
HET    LCC             39
HETNAM     LCC [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-D
HETNAM   2 LCC IOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      LCC    C11 H16 N3 O8 P1

RESIDUE   LCF     49
CONECT      C1     3 C7   N    C8
CONECT      C2     4 C3   N    H21 H22A
CONECT      C3     4 C2   C4   C10  C11
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   N
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C1   C6   C18
CONECT      N      3 C1   C2   C5
CONECT      C8     4 C1   C9   H81  H82
CONECT      C9     3 C8   O1   O2
CONECT      O1     2 C9   HO1
CONECT      O2     1 C9
CONECT      C10    4 C3  H101 H102 H103
CONECT      C11    4 C3  H111 H112 H113
CONECT      C12    3 C6   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C7   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  CL1
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      CL1    1 C21
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO1    1 O1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    LCF             49
HETSYN     LCF LICOFELONE
HETNAM     LCF [6-(4-CHLOROPHENYL)-2,2-DIMETHYL-7-PHENYL-2,3-DIHYDRO-1
HETNAM   2 LCF H-PYRROLIZIN-5-YL]ACETIC ACID
FORMUL      LCF    C23 H22 Cl1 N1 O2

RESIDUE   LCG     39
CONECT      P      4 OP1  O5'  OP2  OP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C6'    4 C4'  O2' H6'1 H6'2
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      C4     3 N9   C5   N3
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   O6   N1
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      O6     1 C6
CONECT      C4'    4 C5'  C3'  C6'  O4'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2     3 N1   N2   N3
CONECT      N1     3 C6   C2   H1
CONECT      O4'    2 C4'  C1'
CONECT      OP2    2 P   HOP2
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C4   C2
CONECT      O2'    2 C6'  C2'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H3'    1 C3'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H1     1 N1
xxCONECT     HOP2    1 OP2
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    LCG             39
HETNAM     LCG [(1R,3R,4R,7S)-7-HYDROXY-3-(GUANIN-9-YL)-2,5-DIOXABICYC
HETNAM   2 LCG LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      LCG    C11 H14 N5 O8 P1

RESIDUE   LCH     39
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  C6'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H41  H42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  O2' H2'1
CONECT      O2'    2 C2'  C6'
CONECT      O3'    2 C3'  HA
CONECT      C6'    4 C4'  O2' H6'1 H6'2
CONECT      P      4 O5'  O1P  O2P  OXT
CONECT      O1P    1 P
CONECT      O2P    2 P    HO1
CONECT      OXT    2 P    HXT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT      HA     1 O3'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
xxCONECT      HXT    1 OXT
xxCONECT      HO1    1 O2P
END   
HET    LCH             39
HETNAM     LCH [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-D
HETNAM   2 LCH IOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      LCH    C11 H16 N3 O8 P1

RESIDUE   LCO      4
CONECT      CL     3 O1   O2   O3
CONECT      O1     1 CL
CONECT      O2     1 CL
CONECT      O3     1 CL
END   
HET    LCO              4
HETNAM     LCO CHLORATE ION
FORMUL      LCO    Cl1 O3 1-

RESIDUE   LCP      5
CONECT      CL     4 O1   O2   O3   O4
CONECT      O1     1 CL
CONECT      O2     1 CL
CONECT      O3     1 CL
CONECT      O4     1 CL
END   
HET    LCP              5
HETNAM     LCP PERCHLORATE ION
FORMUL      LCP    Cl1 O4 1-

RESIDUE   LCS     38
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    ND
CONECT      O      1 C
CONECT      ND     3 C    OG   HND
CONECT      OG     2 ND   CB
CONECT      CB     4 CA   OG   HB1  HB2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HND    1 ND
CONECT      HB1    1 CB
CONECT      HB2    1 CB
END   
HET    LCS             38
HETSYN     LCS L-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
HETNAM     LCS L-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL
HETNAM   2 LCS METHYL]-N,O-CYCLOSERYLAMIDE
FORMUL      LCS    C11 H16 N3 O7 P1

RESIDUE   LCX     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   O    HC1  HC2
CONECT      O      2 C    HO
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CX   HZ
CONECT      CX     3 NZ   OX1  OX2
CONECT      OX1    2 CX   HX1
CONECT      OX2    1 CX
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HO     1 O
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HX1    1 OX1
END   
HET    LCX             28
HETSYN     LCX (5R)-5-AMINO-6-HYDROXYHEXYLCARBAMIC ACID
HETNAM     LCX CARBOXYLATED LYSINE
FORMUL      LCX    C7 H16 N2 O3

RESIDUE   LDA     47
CONECT      N1     4 O1   CM1  CM2  C1
CONECT      O1     1 N1
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      CM2    4 N1  HM21 HM22 HM23
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    LDA             47
HETNAM     LDA LAURYL DIMETHYLAMINE-N-OXIDE
FORMUL      LDA    C14 H31 N1 O1

RESIDUE   LDC     29
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   N2
CONECT      N3     2 C2   C3
CONECT      C3     3 N3   N4   C4
CONECT      N4     3 C3  HN41 HN42
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N2   H5
CONECT      N2     3 C2   C5   C8
CONECT      C8     4 N2   C9   O4   H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   O3   C11  H10
CONECT      O3     2 C10  HO3
CONECT      C11    4 C10  O4   C12  H11
CONECT      O4     2 C8   C11
CONECT      C12    4 C11  O5  H121 H122
CONECT      O5     2 C12  HO5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      HO3    1 O3
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO5    1 O5
END   
HET    LDC             29
HETSYN     LDC L-2'-DEOXYCYTIDINE
HETNAM     LDC 4-AMINO-1-(2-DEOXY-BETA-L-ERYTHRO-PENTOFURANOSYL)PYRIMI
HETNAM   2 LDC DIN-2(1H)-ONE
FORMUL      LDC    C9 H13 N3 O4

RESIDUE   LDH     30
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   CH   HNZ
CONECT      CH     4 NZ   C1   HH1  HH2
CONECT      C1     4 CH   H11  H12  H13
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HNZ    1 NZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HXT    1 OXT
END   
HET    LDH             30
HETNAM     LDH N~6~-ETHYL-L-LYSINE
FORMUL      LDH    C8 H18 N2 O2

RESIDUE   LDM     57
CONECT      N1     4 O1   C1   CM1  CM2
CONECT      O1     1 N1
CONECT      C1     4 N1   C2  H1C1 H1C2
CONECT      C3     4 C2   N2  H3C1 H3C2
CONECT      C4     3 C5   N2   O2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C10    4 C11  C9  H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      CM2    4 N1  HM21 HM22 HM23
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      N2     3 C3   C4   H2
CONECT      C14    4 C15  C13 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      O2     1 C4
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C13    4 C12  C14 H131 H132
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H2     1 N2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    LDM             57
HETSYN     LDM [3-(DODECANOYLAMINO)PROPYL](HYDROXY)DIMETHYLAMMONIUM
HETNAM     LDM 3-LAURYLAMIDO-N,N'-DIMETHYLPROPYLAMINOXYDE
FORMUL      LDM    C17 H36 N2 O2

RESIDUE   LDO     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   OZ   HE1  HE2
CONECT      OZ     2 CE   HOZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HOZ    1 OZ
CONECT      HXT    1 OXT
END   
HET    LDO             23
HETNAM     LDO 6-HYDROXY-L-NORLEUCINE
FORMUL      LDO    C6 H13 N1 O3

RESIDUE   LDP     22
CONECT      C7     4 C1   C8   H71  H72
CONECT      C1     3 C7   C2   C6
CONECT      C4     3 C5   C3   O2
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C3     3 C4   C2   O1
CONECT      O1     2 C3   HO1
CONECT      O2     2 C4   HO2
CONECT      C8     4 C7   N1   H81  H82
CONECT      N1     3 C8  HN11 HN12
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    LDP             22
HETSYN     LDP DOPAMINE
HETNAM     LDP L-DOPAMINE
FORMUL      LDP    C8 H11 N1 O2

RESIDUE   LDT     36
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C2   C7   O15
CONECT      C5     3 C2   C6   F9
CONECT      C6     3 C3   C5   H6
CONECT      C7     3 C3   C4   C11
CONECT      BR8    1 C25
CONECT      F9     1 C5
CONECT      C11    3 C7   S16  N17
CONECT      C13    4 N17  C24 H131 H132
CONECT      F14    1 C27
CONECT      O15    2 C4   C20
CONECT      S16    1 C11
CONECT      N17    3 C11  C13  H17
CONECT      C20    4 O15  C32 H201 H202
CONECT      C24    3 C13  C26  C27
CONECT      C25    3 BR8  C28  C29
CONECT      C26    3 C24  C29  H26
CONECT      C27    3 F14  C24  C28
CONECT      C28    3 C25  C27  H28
CONECT      C29    3 C25  C26  H29
CONECT      C32    3 C20  O33  O34
CONECT      O33    2 C32  H33
CONECT      O34    1 C32
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 N17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
xxCONECT      H33    1 O33
END   
HET    LDT             36
HETSYN     LDT [2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-PHEN
HETSYN   2 LDT OXY]-ACETIC ACID
HETNAM     LDT IDD594
FORMUL      LDT    C16 H12 Br1 F2 N1 O3 S1

RESIDUE   LEA     17
CONECT      C2     3 O2   C3   O1
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    LEA             17
HETNAM     LEA LEVULINIC ACID
FORMUL      LEA    C5 H10 O2

RESIDUE   LED     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    3 CG   OE   HD2
CONECT      OE     1 CD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HD2    1 CD2
CONECT      HXT    1 OXT
END   
HET    LED             21
HETNAM     LED (4R)-5-OXO-L-LEUCINE
FORMUL      LED    C6 H11 N1 O3

RESIDUE   LEF     22
CONECT      CD1    4 CG   F1  HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CG     4 CD1  CD2  CB   HG
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      N      3 CA   H    H2
CONECT      CA     4 CB   N    C    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      F1     1 CD1
CONECT      OXT    2 C    HXT
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HG     1 CG
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    LEF             22
HETNAM     LEF (4S)-5-FLUORO-L-LEUCINE
FORMUL      LEF    C6 H12 F1 N1 O2

RESIDUE   LEN     19
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CG     4 CD2  CD1  CB   HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    HA1  HA2
CONECT      N      3 CA   HN1  HN2
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    LEN             19
HETNAM     LEN 3-METHYLBUTAN-1-AMINE
FORMUL      LEN    C5 H13 N1

RESIDUE   LEO     27
CONECT      C2     4 C6   C7   H21  H22
CONECT      C3     4 C5   C7   C8   O14
CONECT      C4     4 C5   C6   H41  H42
CONECT      C5     4 C3   C4   H51  H52
CONECT      C6     4 C2   C4   C17  H6
CONECT      C7     4 C2   C3   O14  H7
CONECT      C8     4 C3   H81  H82  H83
CONECT      O14    2 C3   C7
CONECT      C17    3 C6   C21  C22
CONECT      C21    3 C17 H211 H212
CONECT      C22    4 C17 H221 H222 H223
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    LEO             27
HETNAM     LEO D-LIMONENE 1,2-EPOXIDE
FORMUL      LEO    C10 H16 O1

RESIDUE   LET     52
CONECT      O7     1 C8
CONECT      O4     2 C11  H4
CONECT      C11    3 O4   O3   C10
CONECT      O3     1 C11
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     3 O7   C9   C7
CONECT      C7     4 C8   O6  H7C1 H7C2
CONECT      O6     2 C7   C5
CONECT      C5     4 O6   C4  H5C1 H5C2
CONECT      C4     3 C5   C3   NZ
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      NZ     2 C4   CE
CONECT      CE     4 NZ   CD  HEC1 HEC2
CONECT      CD     4 CE   CG  HDC1 HDC2
CONECT      CG     4 CD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H4     1 O4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H1     1 O1
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    LET             52
HETSYN     LET 2-AMINO-6-[3-CARBOXY-1-(4-CARBOXY-2-OXO-BUTOXYMETHYL)-P
HETSYN   2 LET ROPYLIDENEAMINO]-HEXANOIC ACID
HETNAM     LET (Z)-N^6-{3-CARBOXY-1-[(4-CARBOXY-2-OXOBUTOXY)METHYL]PRO
HETNAM   2 LET PYLIDENE}-L-LYSINE
FORMUL      LET    C16 H26 N2 O8

RESIDUE   LEU     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    LEU             22
HETNAM     LEU LEUCINE
FORMUL      LEU    C6 H13 N1 O2

RESIDUE   LFA     62
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    LFA             62
HETSYN     LFA LIPID FRAGMENT
HETNAM     LFA EICOSANE
FORMUL      LFA    C20 H42

RESIDUE   LFC     24
CONECT      O1A    1 C1
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    2 C1  HO1B
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O5     2 C5   HO5
CONECT     HO1B    1 O1B
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO5    1 O5
END   
HET    LFC             24
HETNAM     LFC 6-DEOXY-L-GALACTONIC ACID
FORMUL      LFC    C6 H12 O6

RESIDUE   LFN     31
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      C10    3 N1   C4A  N10
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C10  C4   N5
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C9A    3 C5A  C9   N10
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C9A  C8   H9
CONECT      N10    3 C10  C9A  C1'
CONECT      C1'    4 N10 H1'1 H1'2 H1'3
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
END   
HET    LFN             31
HETSYN     LFN 7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE
HETNAM     LFN LUMIFLAVIN
FORMUL      LFN    C13 H12 N4 O2

RESIDUE   LFR     24
CONECT      C1     4 C2   O1  H1C1 H1C2
CONECT      C2     4 C1   C3   O2   O5
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   HA
CONECT      O4     2 C4   HB
CONECT      O5     2 C2   C5
CONECT      O6     2 C6   H6
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      HA     1 O3
CONECT      HB     1 O4
CONECT      H6     1 O6
END   
HET    LFR             24
HETNAM     LFR BETA-L-FRUCTO-FURANOSE
FORMUL      LFR    C6 H12 O6

RESIDUE    LG     38
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 O6   C5   N1
CONECT      O6     1 C6
CONECT      C5     3 N7   C6   C4
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    LG              38
HETNAM     LG  L-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      LG     C10 H14 N5 O8 P1

RESIDUE   LG1     43
CONECT      C05    3 C06  C04  H09
CONECT      C06    3 C05  C01  H10
CONECT      C01    3 C06  N14  C02
CONECT      N14    3 C01  C13  C33
CONECT      C13    3 N14  C18  C12
CONECT      C18    3 C13  C17  H26
CONECT      C17    3 C18  C16  C27
CONECT      C16    3 C17  C15  H28
CONECT      C15    3 C16  C19  C12
CONECT      C19    3 C15  C20  C24
CONECT      C20    3 C19  C21  H29
CONECT      C21    3 C20  F30  C22
CONECT      F30    1 C21
CONECT      C22    3 C21  C23  H31
CONECT      C23    3 C22  C24  H32
CONECT      C24    3 C19  C23  NP5
CONECT      NP5    3 C24  C11  C34
CONECT      C11    3 NP5  C02  C12
CONECT      C02    3 C01  C11  C03
CONECT      C03    3 C02  C04  H07
CONECT      C04    3 C05  C03  F08
CONECT      F08    1 C04
CONECT      C12    3 C13  C15  C11
CONECT      C34    4 NP5  H35  H36  H37
CONECT      C27    4 C17  H38  H39  H40
CONECT      C33    4 N14  H41  H42  H43
CONECT      H09    1 C05
CONECT      H10    1 C06
CONECT      H26    1 C18
CONECT      H28    1 C16
CONECT      H29    1 C20
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H07    1 C03
CONECT      H35    1 C34
CONECT      H36    1 C34
CONECT      H37    1 C34
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C27
CONECT      H41    1 C33
CONECT      H42    1 C33
CONECT      H43    1 C33
END   
HET    LG1             43
HETNAM     LG1 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDI
HETNAM   2 LG1 N-13-IUM
FORMUL      LG1    C22 H17 F2 N2 1+

RESIDUE   LG2     56
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   C27
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   C23  C24
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C1   C9   C25  C26
CONECT      C11    4 C3   C12  C21  C22
CONECT      C12    3 C11  N13  C17
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15 HC41
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 HC61
CONECT      C17    3 C12  C16 HC71
CONECT      C18    3 C15  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18 HO02
CONECT      C21    4 C11  C22 H211 H212
CONECT      C22    4 C11  C21 H221 H222
CONECT      C23    4 C7  H231 H232 H233
CONECT      C24    4 C7  H241 H242 H243
CONECT      C25    4 C10 H251 H252 H253
CONECT      C26    4 C10 H261 H262 H263
CONECT      C27    4 C4  H271 H272 H273
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC41    1 C14
CONECT     HC61    1 C16
CONECT     HC71    1 C17
xxCONECT     HO02    1 O20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    LG2             56
HETNAM     LG2 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALE
HETNAM   2 LG2 N-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID
FORMUL      LG2    C24 H29 N1 O2

RESIDUE   LG3     14
CONECT      C2     3 N3   N1   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C2   C6
CONECT      N7     3 C2  HN71 HN72
CONECT      N8     3 C4  HN81 HN82
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    LG3             14
HETNAM     LG3 PYRIMIDINE-2,4-DIAMINE
FORMUL      LG3    C4 H6 N4

RESIDUE   LG4     16
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6  HN71 HN72
CONECT      C8     4 C3   H81  H82  H83
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    LG4             16
HETSYN     LG4 2-AMINO-5-PICOLINE
HETNAM     LG4 5-METHYLPYRIDIN-2-AMINE
FORMUL      LG4    C6 H8 N2

RESIDUE   LG5     18
CONECT      C1     3 C2   C6   H1
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2   C4   C7
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N3   H71  H72  H73
CONECT      N8     3 C5  HN81 HN82
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    LG5             18
HETSYN     LG5 1-METHYL-1-LAMBDA-5-PYRIDIN-3-YL-AMINE
HETNAM     LG5 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE
FORMUL      LG5    C6 H10 N2

RESIDUE   LG6     30
CONECT      C1     4 C2   O1   C3   H1
CONECT      O2A    1 C2
CONECT      C2     3 C1   O2A  O2B
CONECT      O2B    2 C2   H2B
CONECT      O1     2 C1   HO1
CONECT      C3     4 C1   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O5     2 C5   HO5
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O6     2 C6   P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2B    1 O2B
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO5    1 O5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    LG6             30
HETNAM     LG6 L-GULURONIC ACID 6-PHOSPHATE
FORMUL      LG6    C6 H13 O10 P1

RESIDUE   LG7     36
CONECT      C13    3 C12  C14  H13
CONECT      C18    3 C17  C19  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  C21
CONECT      C15    3 C16  C22  C14
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  C12
CONECT      C22    2 C15  N23
CONECT      C12    3 C13  C21  N9
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   C6   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   C10
CONECT      C6     4 C2   N5   C7   H6
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C12  C7   C10
CONECT      C10    3 N5   N9   O11
CONECT      O11    1 C10
CONECT      C14    3 C13  C15  H14
CONECT      N23    1 C22
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H14    1 C14
END   
HET    LG7             36
HETNAM     LG7 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,
HETNAM   2 LG7 2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE
FORMUL      LG7    C17 H13 N3 O3

RESIDUE   LGC     22
CONECT      C1     3 C2   O5   O1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O5     2 C1   C5
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   HO6
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO6    1 O6
END   
HET    LGC             22
HETSYN     LGC GLUCONOLACTONE
HETNAM     LGC (3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHY
HETNAM   2 LGC DRO-2H-PYRAN-2-ONE
FORMUL      LGC    C6 H10 O6

RESIDUE   LGD     35
CONECT      N1     3 C2   C10  HN1
CONECT      C2     3 N1   C3   O21
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      F3     1 C11
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N1   C5   C9
CONECT      C11    4 C4   F1   F2   F3
CONECT      C12    4 N13  C15 H121 H122
CONECT      N13    3 C7   C12  C14
CONECT      C14    4 N13  C16 H141 H142
CONECT      F4     1 C15
CONECT      F5     1 C15
CONECT      F6     1 C15
CONECT      C15    4 C12  F4   F5   F6
CONECT      F7     1 C16
CONECT      F8     1 C16
CONECT      F9     1 C16
CONECT      C16    4 C14  F7   F8   F9
CONECT      O21    1 C2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    LGD             35
HETSYN     LGD 1,2-DIHYDRO-6-N,N-BIS(2,2,2-TRIFLUOROETHYL)AMINO-4-TRIF
HETSYN   2 LGD LUOROMETHYL-2-QUINOLINONE
HETNAM     LGD 6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)Q
HETNAM   2 LGD UINOLIN-2(1H)-ONE
FORMUL      LGD    C14 H9 F9 N2 O1

RESIDUE   LGP     36
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3' H3'1 H3'2
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 O4'  N9  H1'1 H1'2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     HO3'    1 O3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    LGP             36
HETSYN     LGP LINEAR DECARBON-C2* GUANOSINE-5'-MONOPHOSPHATE
HETNAM     LGP N9-1-HYDROXY-PROP-2-OXYMETHYL-GUANINE-3'-MONOPHOSPHATE
FORMUL      LGP    C9 H14 N5 O7 P1

RESIDUE   LGU     23
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HOB    1 O6B
CONECT      HO1    1 O1
END   
HET    LGU             23
HETNAM     LGU L-GLUCURONIC ACID
FORMUL      LGU    C6 H10 O7

RESIDUE   LGZ     85
CONECT      O01    2 C02  C44
CONECT      C02    3 O01  O03  NP4
CONECT      O03    1 C02
CONECT      NP4    3 C02  C05  H1
CONECT      C05    4 NP4  C06  C36  H2
CONECT      C06    4 C05  O07  C08  H3
CONECT      O07    2 C06  H4
CONECT      C08    4 C06  C09  H5   H6
CONECT      C09    4 C08  C10  C17  N29
CONECT      C10    4 C09  C11  H7   H8
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C11  C15  H13
CONECT      C17    3 C09  O18  C35
CONECT      O18    1 C17
CONECT      C19    4 C20  C28  C35  H14
CONECT      C20    4 C19  O1   C22  H15
CONECT      O1     2 C20  C1
CONECT      C22    4 C20  C23  H16  H17
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C19  C23  C27
CONECT      N29    3 C09  C30  H22
CONECT      C30    3 N29  C35  H23
CONECT      C35    3 C17  C19  C30
CONECT      C36    4 C05  C37  H24  H25
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H26
CONECT      C39    3 C38  C40  H27
CONECT      C40    3 C39  C41  H28
CONECT      C41    3 C40  C42  H29
CONECT      C42    3 C37  C41  H30
CONECT      C44    4 O01  C45  C48  H31
CONECT      C45    4 C44  O46  H32  H33
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48  H34  H35
CONECT      C48    4 C44  C47  H36  H37
CONECT      C1     3 O1   N1   O2
CONECT      N1     3 C1   H38  H39
CONECT      O2     1 C1
CONECT      H1     1 NP4
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 O07
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 N29
CONECT      H23    1 C30
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C38
CONECT      H27    1 C39
CONECT      H28    1 C40
CONECT      H29    1 C41
CONECT      H30    1 C42
CONECT      H31    1 C44
CONECT      H32    1 C45
CONECT      H33    1 C45
CONECT      H34    1 C47
CONECT      H35    1 C47
CONECT      H36    1 C48
CONECT      H37    1 C48
CONECT      H38    1 N1
CONECT      H39    1 N1
END   
HET    LGZ             85
HETSYN     LGZ LGZ479 INHIBITOR
HETNAM     LGZ CARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-(TETR
HETNAM   2 LGZ AHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO-4,5-DI
HETNAM   3 LGZ HYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER
FORMUL      LGZ    C36 H39 N3 O7

RESIDUE   LHG    124
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2  HC11 HC12
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   H02
CONECT      C3     4 C2   O3  HC31 HC32
CONECT      O3     2 C3   P
CONECT      P      4 O3   O4   O5   O6
CONECT      O4     2 P    HO4
CONECT      O5     1 P
CONECT      O6     2 P    C4
CONECT      C4     4 O6   C5  HC41 HC42
CONECT      C5     4 C4   C6   O7   HC5
CONECT      C6     4 C5   O8  HC61 HC62
CONECT      O7     2 C5   C7
CONECT      C7     3 O7   O9   C8
CONECT      O9     1 C7
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      O8     2 C6   C23
CONECT      C23    3 O8   O10  C24
CONECT      O10    1 C23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37 H381 H382 H383
CONECT      HO1    1 O1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT      H02    1 O2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
xxCONECT      HO4    1 O4
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    LHG            124
HETNAM     LHG 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE
FORMUL      LHG    C38 H75 O10 P1

RESIDUE   LHU     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    LHU             34
HETNAM     LHU L-URIDINE-5'-MONOPHOSPHATE
FORMUL      LHU    C9 H13 N2 O9 P1

RESIDUE   LHY     28
CONECT      N      3 CA   C1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      C1     3 N    O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   O2   H2N
CONECT      O2     2 N2   H2O
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
CONECT      H2N    1 N2
CONECT      H2O    1 O2
END   
HET    LHY             28
HETNAM     LHY L-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE
FORMUL      LHY    C10 H12 N2 O4

RESIDUE    LI      1
END   
HET    LI               1
HETNAM     LI  LITHIUM ION
FORMUL      LI     Li1 1+

RESIDUE   LI0     88
CONECT      C1     4 C2   C5   H11 H12A
CONECT      C2     4 C1   C3   O5   C30
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   N1   H41  H42
CONECT      N1     3 C4   C5   C6
CONECT      C5     4 C1   N1   H51  H52
CONECT      C6     3 N1   C7   C9
CONECT      C7     3 C6   C27  H7
CONECT      C8     3 C9   C28  H8
CONECT      C9     3 C6   C8   H9
CONECT      C10    3 O1   N2   C28
CONECT      O1     1 C10
CONECT      N2     3 C10  S14  HN2
CONECT      S14    4 N2   C11  O2   O3
CONECT      C11    3 S14  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N3
CONECT      C14    3 C13  C15  N4
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O2     1 S14
CONECT      O3     1 S14
CONECT      N3     3 C13  O24  O4
CONECT      O24    1 N3
CONECT      O4     1 N3
CONECT      N4     3 C14  C17  HN4
CONECT      C17    4 N4   C18  C25  C26
CONECT      C18    4 C17  S1  H181 H182
CONECT      S1     2 C18  C20
CONECT      C19    3 C20  C24  H19
CONECT      C20    3 S1   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C17 H251 H252 H253
CONECT      C26    4 C17 H261 H262 H263
CONECT      C27    3 C7   C28  H27
CONECT      C28    3 C8   C10  C27
CONECT      O5     2 C2   C29
CONECT      C29    4 O5  H291 H292 H293
CONECT      C30    4 C2   C34 H301 H302
CONECT      C31    3 C32  C36  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C30  C33  C35
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN4    1 N4
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    LI0             88
HETNAM     LI0 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETH
HETNAM   2 LI0 YL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BE
HETNAM   3 LI0 NZAMIDE
FORMUL      LI0    C36 H40 N4 O6 S2

RESIDUE   LI1    131
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   C41
CONECT      O3     2 C3   HO3
CONECT      C41    4 O2   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C55 H531 H532
CONECT      C55    4 C53  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H591 H592 H593
CONECT      C60    4 C58 H601 H602 H603
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT      H58    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    LI1            131
HETSYN     LI1 LIPID FRAGMENT
HETNAM     LI1 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TR
HETNAM   2 LI1 IMETHYLHEXADECAN-16-YL]GLYCEROL
FORMUL      LI1    C42 H86 O3

RESIDUE   LI2     58
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N29
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C6   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    3 N10  C12  C28
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  C27
CONECT      N15    3 C14  C17  H15
CONECT      C17    3 N15  C18  H17
CONECT      C18    3 C17  C19  C27
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C14  C18  C28
CONECT      C28    3 C11  C27  H28
CONECT      N29    3 C4   C30  C34
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  O32 H311 H312
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34 H331 H332
CONECT      C34    4 N29  C33 H341 H342
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    LI2             58
HETNAM     LI2 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H
HETNAM   2 LI2 -INDOL-5-YL]BENZAMIDE
FORMUL      LI2    C26 H25 F1 N4 O2

RESIDUE   LI3     43
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N21
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C6   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    3 N10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  C19
CONECT      N15    3 C14  C17  H15
CONECT      C17    3 N15  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C11  C19  H20
CONECT      N21    3 C4   C22  C26
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  O24 H231 H232
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 N21  C25 H261 H262
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    LI3             43
HETNAM     LI3 3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE
FORMUL      LI3    C19 H18 F1 N3 O2

RESIDUE   LI4     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   N12  N3
CONECT      C6     3 C1   N3   H6
CONECT      O10    2 C3   C9
CONECT      N12    3 C4  H121 H122
CONECT      C13    3 C15  C19  H13
CONECT      C15    3 C13  C16  C23
CONECT      C16    3 C15  C17  C26
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      C23    3 C15  C24  C9
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C16  C25  H26
CONECT      N3     2 C4   C6
CONECT      C9     4 O10  C23 H9C1 H9C2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
END   
HET    LI4             33
HETNAM     LI4 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE
FORMUL      LI4    C16 H14 N2 O1

RESIDUE   LI5     27
CONECT      O2P    2 P    H2P
CONECT      P      4 O2P  O1P  O3P  HP1
CONECT      O1P    1 P
CONECT      O3P    2 P    C1
CONECT      C1     4 O3P  C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O30  C30
CONECT      O30    1 C4
CONECT      C30    3 C4   O5   C31
CONECT      O5     1 C30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
xxCONECT      H2P    1 O2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HP1    1 P
END   
HET    LI5             27
HETNAM     LI5 2-HYDROXY-4,5-DIOXOHEPTYL HYDROGEN PHOSPHONATE
FORMUL      LI5    C7 H13 O6 P1

RESIDUE   LI6     23
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   C8   O14
CONECT      C8     3 C7   C9   O13
CONECT      O12    1 C9
CONECT      C9     3 C8   O12  N10
CONECT      O13    2 C8   H13
CONECT      N10    3 C5   C9   C11
CONECT      C11    4 N10 H111 H112 H113
CONECT      O14    2 C7   H14
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H4     1 C4
CONECT      H13    1 O13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H14    1 O14
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    LI6             23
HETNAM     LI6 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
FORMUL      LI6    C10 H9 N1 O3

RESIDUE   LI7     28
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N7   C1
CONECT      C8     3 O18  C9   N7
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      O18    1 C8
CONECT      C9     3 C5   C8   N10
CONECT      N7     3 C6   C8   HN7
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  O17
CONECT      O17    2 C14  H17
CONECT      C16    3 C15  C11  H16
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      HN7    1 N7
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H17    1 O17
CONECT      H16    1 C16
END   
HET    LI7             28
HETNAM     LI7 (3E)-3-[(4-HYDROXYPHENYL)IMINO]-1H-INDOL-2(3H)-ONE
FORMUL      LI7    C14 H10 N2 O2

RESIDUE   LI8     66
CONECT      C1     3 C2   C6   BR7
CONECT      C2     3 C1   N3   N25
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N8
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H6
CONECT      BR7    1 C1
CONECT      N8     3 C4   C10  HN8
CONECT      C10    3 N8   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C12  C18  H16
CONECT      C18    3 N16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  C24
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 N20  C23 H241 H242
CONECT      N25    3 C2   C27  H25
CONECT      C27    4 N25  C28 H271 H272
CONECT      C28    4 C27  C33 H281 H282
CONECT      N29    3 C31  C33  H29
CONECT      C31    3 N29  O32  C34
CONECT      O32    1 C31
CONECT      C33    4 C28  N29 H331 H332
CONECT      C34    4 C31  C35  C36  C37
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      C37    3 C34  O38  N39
CONECT      O38    1 C37
CONECT      N39    3 C37 H391 H392
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 N25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 N29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H391    1 N39
CONECT     H392    1 N39
END   
HET    LI8             66
HETNAM     LI8 N-(3-{[5-BROMO-2-({3-[(PYRROLIDIN-1-YLCARBONYL)AMINO]PH
HETNAM   2 LI8 ENYL}AMINO)PYRIMIDIN-4-YL]AMINO}PROPYL)-2,2-DIMETHYLMAL
HETNAM   3 LI8 ONAMIDE
FORMUL      LI8    C23 H31 Br1 N8 O3

RESIDUE   LI9     64
CONECT      C1     3 C3   C4   H1
CONECT      C2     3 C5   C6   H2
CONECT      C3     3 C1   C6   C7
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C2   C4   F9
CONECT      C6     3 C2   C3   H6
CONECT      C7     3 C3   C13  C16
CONECT      F9     1 C5
CONECT      N10    3 C11  C16  N17
CONECT      C11    4 N10  C20  C21  H11
CONECT      C12    4 N17 H121 H122 H123
CONECT      C13    3 C7   C14  N17
CONECT      C14    3 C13  N23  C26
CONECT      O15    1 C16
CONECT      C16    3 C7   N10  O15
CONECT      N17    3 N10  C12  C13
CONECT      C18    4 C21  N22 H181 H182
CONECT      C19    4 C20  N22 H191 H192
CONECT      C20    4 C11  C19 H201 H202
CONECT      C21    4 C11  C18 H211 H212
CONECT      N22    3 C18  C19  H22
CONECT      N23    2 C14  C27
CONECT      C24    3 C26  N28  H24
CONECT      N25    3 C27  C29  H25
CONECT      C26    3 C14  C24  H26
CONECT      C27    3 N23  N25  N28
CONECT      N28    2 C24  C27
CONECT      C29    4 N25  C30  C31  H29
CONECT      C30    3 C29  C33  C34
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    3 C35  C36  H32
CONECT      C33    3 C30  C36  H33
CONECT      C34    3 C30  C35  H34
CONECT      C35    3 C32  C34  H35
CONECT      C36    3 C32  C33  H36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    LI9             64
HETNAM     LI9 4-(4-FLUOROPHENYL)-1-METHYL-5-(2-{[(1S)-1-PHENYLETHYL]A
HETNAM   2 LI9 MINO}PYRIMIDIN-4-YL)-2-PIPERIDIN-4-YL-1,2-DIHYDRO-3H-PY
HETNAM   3 LI9 RAZOL-3-ONE
FORMUL      LI9    C27 H29 F1 N6 O1

RESIDUE   LIA     51
CONECT      N1     3 C2   C6   S27
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   N9   N13
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  N13  N26
CONECT      N13    2 C8   C12
CONECT      C14    3 C11  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  F24
CONECT      C18    3 C17  C19  F25
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  O22
CONECT      O22    2 C21  C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      F24    1 C17
CONECT      F25    1 C18
CONECT      N26    3 C12 H261 H262
CONECT      S27    4 N1   C28  O29  O30
CONECT      C28    4 S27 H281 H282 H283
CONECT      O29    1 S27
CONECT      O30    1 S27
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    LIA             51
HETNAM     LIA (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYR
HETNAM   2 LIA IMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE
FORMUL      LIA    C18 H21 F2 N5 O4 S1

RESIDUE   LIB     58
CONECT      N1     3 C1   C2   C3
CONECT      C4     3 C7   C8   O13
CONECT      C5     3 C8   C2   H5
CONECT      C6     3 C7   C2   H6
CONECT      C7     3 C4   C6   H7
CONECT      C8     3 C4   C5   H8
CONECT      C20    3 C24  C23  N19
CONECT      C22    3 C26  C25  H22
CONECT      C24    3 C20 CL28  C25
CONECT      C26    3 C22  C23  H26
CONECT     CL28    1 C24
CONECT      C25    3 C22  C24  H25
CONECT      C23    3 C20  C26  H23
CONECT      N19    3 C20  C1  HN19
CONECT      C1     3 N1   N19  O18
CONECT      O18    1 C1
CONECT      C2     3 N1   C5   C6
CONECT      O13    2 C4   C14
CONECT      C14    4 O13 H141 H142 H143
CONECT      C3     3 N1   C32  N33
CONECT      C32    3 C3   C37  H32
CONECT      C37    3 C32  N38  H37
CONECT      N38    2 C37  C34
CONECT      C34    3 N38  N33  N35
CONECT      N33    2 C3   C34
CONECT      N35    3 C34  C40 HN35
CONECT      C40    4 N35  C43  C42  H40
CONECT      C43    4 C40 H431 H432 H433
CONECT      C42    4 C40  C47  C46  O45
CONECT      C47    4 C42 H471 H472 H473
CONECT      C46    4 C42 H461 H462 H463
CONECT      O45    2 C42 HO45
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT     HN19    1 N19
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H32    1 C32
CONECT      H37    1 C37
CONECT     HN35    1 N35
CONECT      H40    1 C40
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     HO45    1 O45
END   
HET    LIB             58
HETSYN     LIB 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
HETNAM     LIB 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPR
HETNAM   2 LIB OPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA
FORMUL      LIB    C23 H26 Cl1 N5 O3

RESIDUE   LIC     61
CONECT      N1     3 C1   C2   C3
CONECT      C7     4 C9   N5   H71  H72
CONECT      C13    3 C14  C9   H13
CONECT      C15    3 C12  C11  H15
CONECT      C21    3 C24  C25  O30
CONECT      C22    3 C2   C25  H22
CONECT      C24    3 C21  C23  H24
CONECT     CL16    1 C12
CONECT      C12    3 C15 CL16  C9
CONECT      C11    3 C15  C14  H11
CONECT      C14    3 C13  C11  H14
CONECT      C9     3 C7   C13  C12
CONECT      N5     3 C7   C1   HN5
CONECT      C1     3 N1   N5   O4
CONECT      O4     1 C1
CONECT      C2     3 N1   C22  C23
CONECT      C25    3 C21  C22  H25
CONECT      O30    2 C21  C31
CONECT      C31    4 O30 H311 H312 H313
CONECT      C23    3 C24  C2   H23
CONECT      C3     3 N1   C35  N42
CONECT      C35    3 C3   C37  H35
CONECT      C37    3 C35  N39  H37
CONECT      N39    2 C37  C41
CONECT      C41    3 N39  N42  N36
CONECT      N42    2 C3   C41
CONECT      N36    3 C41  C43 HN36
CONECT      C43    4 N36  C45  C47  H43
CONECT      C45    4 C43 H451 H452 H453
CONECT      C47    4 C43  C53  O52  C51
CONECT      C53    4 C47 H531 H532 H533
CONECT      O52    2 C47 HO52
CONECT      C51    4 C47 H511 H512 H513
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      HN5    1 N5
CONECT      H25    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H23    1 C23
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     HN36    1 N36
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     HO52    1 O52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
END   
HET    LIC             61
HETSYN     LIC 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
HETNAM     LIC 3-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPR
HETNAM   2 LIC OPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA
FORMUL      LIC    C24 H28 Cl1 N5 O3

RESIDUE   LID     43
CONECT      C5     3 N14  N6   N4
CONECT      C8     3 N12  N7   N9
CONECT      C10    4 N7   C11 H101 H102
CONECT      N12    3 C8   C13  H12
CONECT      C13    3 N12  C21  C25
CONECT      C15    3 C20  C16  N14
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C15  C19  F27
CONECT      C21    3 C13  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      F28    1 C16
CONECT      C16    3 C15  C17  F28
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      F27    1 C20
CONECT      N14    3 C5   C15  H14
CONECT      N6     2 C5   C1
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N7   C2
CONECT      N7     3 C8   C10  C3
CONECT      C11    4 C10 H111 H112 H113
CONECT      C2     3 C3   C1   N9
CONECT      C1     3 N6   C2   H1
CONECT      N9     2 C8   C2
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C13  C24 CL26
CONECT     CL26    1 C25
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 N12
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H14    1 N14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H1     1 C1
CONECT      H23    1 C23
END   
HET    LID             43
HETSYN     LID 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
HETNAM     LID 8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-E
HETNAM   2 LID THYL-9H-PURINE-1,7-DIIUM
FORMUL      LID    C19 H15 Cl1 F2 N6

RESIDUE   LIE     45
CONECT      C5     3 N2   N4   O9
CONECT      C6     3 C3   N8   N2
CONECT      C7     4 C26  N8   C25  H7
CONECT      C10    3 N12  N11  N8
CONECT      N12    3 C10  C34 HN12
CONECT      C13    3 C15  O9   C16
CONECT      C15    3 C13  F19  C18
CONECT      C17    3 C14  C16  H17
CONECT      C26    4 C7  H261 H262 H263
CONECT      F40    1 C36
CONECT      C36    3 F40  C39  C34
CONECT      C39    3 C36  C35  H39
CONECT      C35    3 C39  C38  H35
CONECT      C38    3 C35  C37  H38
CONECT      C37    3 C38  C34  H37
CONECT      C34    3 N12  C36  C37
CONECT      N11    2 C10  C3
CONECT      C3     3 C6   N11  C1
CONECT      C1     3 C3   N4   H1
CONECT      N8     3 C6   C7   C10
CONECT      C25    4 C7  H251 H252 H253
CONECT      N2     2 C5   C6
CONECT      N4     2 C5   C1
CONECT      O9     2 C5   C13
CONECT      F19    1 C15
CONECT      C18    3 C15  C14  H18
CONECT      C14    3 C17  C18  H14
CONECT      C16    3 C13  C17  F20
CONECT      F20    1 C16
CONECT      H7     1 C7
CONECT     HN12    1 N12
CONECT      H17    1 C17
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H39    1 C39
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H1     1 C1
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H18    1 C18
CONECT      H14    1 C14
END   
HET    LIE             45
HETNAM     LIE 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-
HETNAM   2 LIE 9H-PURIN-8-AMINE
FORMUL      LIE    C20 H16 F3 N5 O1

RESIDUE   LIF     58
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   F11  C7
CONECT      F11    1 C8
CONECT      C7     3 C6   C8   N12
CONECT      N12    3 C7   C13  H12
CONECT      C13    3 N12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  C23  C30
CONECT      C23    3 C22  C32  O24
CONECT      C32    3 C23  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  O38
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      O38    2 C35  C39
CONECT      C39    4 O38 H391 H392 H393
CONECT      O24    2 C23  C25
CONECT      C25    3 O24  N26  C30
CONECT      N26    2 C25  C27
CONECT      C30    3 C22  C25  C29
CONECT      C29    3 C30  N31  N28
CONECT      N31    3 C29 H311 H312
CONECT      N28    2 C29  C27
CONECT      C27    3 N26  N28  H27
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 N12
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT      H27    1 C27
END   
HET    LIF             58
HETSYN     LIF N-(4-{4-AMINO-6-[4-(METHYLOXY)PHENYL]FURO[2,3-D]PYRIMID
HETSYN   2 LIF IN-5-YL}PHENYL)-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]
HETSYN   3 LIF UREA
HETNAM     LIF N-{4-[4-AMINO-6-(4-METHOXYPHENYL)FURO[2,3-D]PYRIMIDIN-5
HETNAM   2 LIF -YL]PHENYL}-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA
FORMUL      LIF    C27 H19 F4 N5 O3

RESIDUE   LIG     29
CONECT      N1     3 N3   C6   HN1
CONECT      N3     2 N1   C4
CONECT      C4     3 N3   C5   C21
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C10  HC8
CONECT      C10    3 C8   N12 HC10
CONECT      N12    2 C10  C13
CONECT      C13    3 N12  C15 HC13
CONECT      C15    3 C7   C13 HC15
CONECT      C17    4 C5   C20 H171 H172
CONECT      C20    3 C17  C21  C28
CONECT      C21    3 C4   C20  C22
CONECT      C22    3 C21  C24 HC22
CONECT      C24    3 C22  C26 HC24
CONECT      C26    3 C24  C28 HC26
CONECT      C28    3 C20  C26 HC28
CONECT      HN1    1 N1
CONECT      HC8    1 C8
CONECT     HC10    1 C10
CONECT     HC13    1 C13
CONECT     HC15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HC22    1 C22
CONECT     HC24    1 C24
CONECT     HC26    1 C26
CONECT     HC28    1 C28
END   
HET    LIG             29
HETNAM     LIG 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
FORMUL      LIG    C15 H11 N3

RESIDUE   LIH     42
CONECT      C4A    3 C4   C8A  C5
CONECT      C4     3 C4A  N3   N4
CONECT      C2     3 N3   N1   N2
CONECT      C8A    3 C4A  N1   N8
CONECT      C5     3 C4A  C6   C5A
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   N8   H71
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C5'    3 C6'  C4X  N10
CONECT      C6'    3 C5'  C7' H6'1
CONECT      C7'    3 C6'  C8' H7'1
CONECT      C8'    3 C7'  C8X H8'1
CONECT      C9     4 C6   N10  H91  H92
CONECT      C4'    3 C4X  C3' H4'1
CONECT      C4X    3 C5'  C4'  C8X
CONECT      C8X    3 C8'  C4X  N1'
CONECT      C2'    3 C3'  N1' H2'1
CONECT      C3'    3 C4'  C2' H3'1
CONECT      N3     2 C4   C2
CONECT      N1     2 C2   C8A
CONECT      N8     2 C8A  C7
CONECT      N1'    2 C8X  C2'
CONECT      N10    3 C5'  C9  H101
CONECT      N4     3 C4   H41  H42
CONECT      N2     3 C2   H21  H22
CONECT      H71    1 C7
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT     H6'1    1 C6'
CONECT     H7'1    1 C7'
CONECT     H8'1    1 C8'
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H4'1    1 C4'
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H101    1 N10
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    LIH             42
HETSYN     LIH SRI-9439
HETNAM     LIH 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[
HETNAM   2 LIH 2,3-D]PYRIMIDINE
FORMUL      LIH    C18 H17 N7

RESIDUE   LII     44
CONECT      C4A    3 C4   C8A  C5
CONECT      C4     3 C4A  N3   N4
CONECT      C2     3 N3   N1   N16
CONECT      C8A    3 C4A  N1   N8
CONECT      C5     3 C4A  C6   C5A
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   N8   H71
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C9     3 C6   C10  H91
CONECT      C1'    3 C2'  C6'  C10
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C5' H4'1
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      C10    3 C9   C1' H101
CONECT      C2X    4 O2' H2A1 H2A2 H2A3
CONECT      C5X    4 O5' H5'1 H5'2 H5'3
CONECT      N3     2 C4   C2
CONECT      N1     2 C2   C8A
CONECT      N8     2 C8A  C7
CONECT      N4     3 C4   H41  H42
CONECT      N16    3 C2  H161 H162
CONECT      O2'    2 C2'  C2X
CONECT      O5'    2 C5'  C5X
CONECT      H71    1 C7
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT      H91    1 C9
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT     H101    1 C10
CONECT     H2A1    1 C2X
CONECT     H2A2    1 C2X
CONECT     H2A3    1 C2X
CONECT     H5'1    1 C5X
CONECT     H5'2    1 C5X
CONECT     H5'3    1 C5X
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    LII             44
HETSYN     LII SRI-9662
HETNAM     LII (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5
HETNAM   2 LII -METHYLPYRIDO[2,3-D]PYRIMIDINE
FORMUL      LII    C18 H19 N5 O2

RESIDUE   LIJ     96
CONECT      C4     4 C5   H41  H42  H43
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C3   S8   H7
CONECT      C10    4 C9   C11  N40  H10
CONECT      N12    3 C13  C11 HN12
CONECT      C13    4 N12  C21  C14  H13
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 C13  C22  O21  H21
CONECT      C22    4 C21  N23 H221 H222
CONECT      C24    4 N23  C25 H241 H242
CONECT      C26    3 C25  C27  H26
CONECT      C28    3 C27  C29  H28
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C7   C2   H31  H32
CONECT      S8     4 C7   O8B  O8A  C9
CONECT      O8B    1 S8
CONECT      O8A    1 S8
CONECT      C9     4 C10  S8   H91  H92
CONECT      C11    3 C10  N12  O11
CONECT      O11    1 C11
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      O21    2 C21 HO21
CONECT      N23    3 C22  C24 HN23
CONECT      C25    3 C24  C26  C30
CONECT      C27    3 C26  C28  O27
CONECT      O27    2 C27  C31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      C31    4 O27 H311 H312 H313
CONECT      N40    3 C10  C41 HN40
CONECT      C41    3 N40  O42  O43
CONECT      O42    1 C41
CONECT      O43    2 C41  C44
CONECT      C44    4 O43  C45 H441 H442
CONECT      C45    3 C44  C46  C50
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C45  C49  H50
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HO21    1 O21
CONECT     HN23    1 N23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HN40    1 N40
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
END   
HET    LIJ             96
HETNAM     LIJ BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHO
HETNAM   2 LIJ XYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)S
HETNAM   3 LIJ ULFONYL]METHYL}ETHYL]CARBAMATE
FORMUL      LIJ    C36 H49 N3 O7 S1

RESIDUE   LIL     86
CONECT      C1E    3 C2E  O1E  O3E
CONECT      C2E    4 C1E  C3E H2E1 H2E2
CONECT      C3E    4 C2E  C4E  O2E H3E1
CONECT      C4E    4 C3E  C5E H4E1 H4E2
CONECT      C5E    4 C4E  C6E H5E1 H5E2
CONECT      C6E    4 C5E  C7E H6E1 H6E2
CONECT      C7E    4 C6E  C8E H7E1 H7E2
CONECT      C8E    4 C7E  C9E H8E1 H8E2
CONECT      C9E    4 C8E  C0S H9E1 H9E2
CONECT      C0S    4 C9E  C1S H0S1 H0S2
CONECT      C1S    4 C0S  C2S H1S1 H1S2
CONECT      C2S    4 C1S  C3S H2S1 H2S2
CONECT      C3S    4 C2S  C4S H3S1 H3S2
CONECT      C4S    4 C3S  C5S H4S1 H4S2
CONECT      C5S    4 C4S H5S1 H5S2 H5S3
CONECT      O1E    1 C1E
CONECT      O2E    2 C3E  C1F
CONECT      C1F    3 O2E  C2F  O1F
CONECT      C2F    4 C1F  C3F H2F1 H2F2
CONECT      C3F    4 C2F  C4F H3F1 H3F2
CONECT      C4F    4 C3F  C5F H4F1 H4F2
CONECT      C5F    4 C4F  C6F H5F1 H5F2
CONECT      C6F    4 C5F  C7F H6F1 H6F2
CONECT      C7F    4 C6F  C8F H7F1 H7F2
CONECT      C8F    4 C7F  C9F H8F1 H8F2
CONECT      C9F    4 C8F  C0T H9F1 H9F2
CONECT      C0T    4 C9F  C1T H0T1 H0T2
CONECT      C1T    4 C0T  C2T H1T1 H1T2
CONECT      C2T    4 C1T  C3T H2T1 H2T2
CONECT      C3T    4 C2T H3T1 H3T2 H3T3
CONECT      O1F    1 C1F
CONECT      O3E    2 C1E  HO3
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H3E1    1 C3E
CONECT     H4E1    1 C4E
CONECT     H4E2    1 C4E
CONECT     H5E1    1 C5E
CONECT     H5E2    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     H7E1    1 C7E
CONECT     H7E2    1 C7E
CONECT     H8E1    1 C8E
CONECT     H8E2    1 C8E
CONECT     H9E1    1 C9E
CONECT     H9E2    1 C9E
CONECT     H0S1    1 C0S
CONECT     H0S2    1 C0S
CONECT     H1S1    1 C1S
CONECT     H1S2    1 C1S
CONECT     H2S1    1 C2S
CONECT     H2S2    1 C2S
CONECT     H3S1    1 C3S
CONECT     H3S2    1 C3S
CONECT     H4S1    1 C4S
CONECT     H4S2    1 C4S
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT     H5S3    1 C5S
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT     H4F1    1 C4F
CONECT     H4F2    1 C4F
CONECT     H5F1    1 C5F
CONECT     H5F2    1 C5F
CONECT     H6F1    1 C6F
CONECT     H6F2    1 C6F
CONECT     H7F1    1 C7F
CONECT     H7F2    1 C7F
CONECT     H8F1    1 C8F
CONECT     H8F2    1 C8F
CONECT     H9F1    1 C9F
CONECT     H9F2    1 C9F
CONECT     H0T1    1 C0T
CONECT     H0T2    1 C0T
CONECT     H1T1    1 C1T
CONECT     H1T2    1 C1T
CONECT     H2T1    1 C2T
CONECT     H2T2    1 C2T
CONECT     H3T1    1 C3T
CONECT     H3T2    1 C3T
CONECT     H3T3    1 C3T
xxCONECT      HO3    1 O3E
END   
HET    LIL             86
HETNAM     LIL 2-TRIDECANOYLOXY-PENTADECANOIC ACID
FORMUL      LIL    C28 H54 O4

RESIDUE   LIM     46
CONECT      C1J    3 C2J  O1J  O3J
CONECT      C2J    4 C1J  C3J H2J1 H2J2
CONECT      C3J    3 C2J  C4J  O2J
CONECT      C4J    4 C3J  C5J H4J1 H4J2
CONECT      C5J    4 C4J  C6J H5J1 H5J2
CONECT      C6J    4 C5J  C7J H6J1 H6J2
CONECT      C7J    4 C6J  C8J H7J1 H7J2
CONECT      C8J    4 C7J  C9J H8J1 H8J2
CONECT      C9J    4 C8J  C0X H9J1 H9J2
CONECT      C0X    4 C9J  C1X H0X1 H0X2
CONECT      C1X    4 C0X  C2X H1X1 H1X2
CONECT      C2X    4 C1X  C3X H2X1 H2X2
CONECT      C3X    4 C2X  C4X H3X1 H3X2
CONECT      C4X    4 C3X  C5X H4X1 H4X2
CONECT      C5X    4 C4X H5X1 H5X2 H5X3
CONECT      O1J    1 C1J
CONECT      O2J    1 C3J
CONECT      O3J    2 C1J  HO3
CONECT     H2J1    1 C2J
CONECT     H2J2    1 C2J
CONECT     H4J1    1 C4J
CONECT     H4J2    1 C4J
CONECT     H5J1    1 C5J
CONECT     H5J2    1 C5J
CONECT     H6J1    1 C6J
CONECT     H6J2    1 C6J
CONECT     H7J1    1 C7J
CONECT     H7J2    1 C7J
CONECT     H8J1    1 C8J
CONECT     H8J2    1 C8J
CONECT     H9J1    1 C9J
CONECT     H9J2    1 C9J
CONECT     H0X1    1 C0X
CONECT     H0X2    1 C0X
CONECT     H1X1    1 C1X
CONECT     H1X2    1 C1X
CONECT     H2X1    1 C2X
CONECT     H2X2    1 C2X
CONECT     H3X1    1 C3X
CONECT     H3X2    1 C3X
CONECT     H4X1    1 C4X
CONECT     H4X2    1 C4X
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
CONECT     H5X3    1 C5X
xxCONECT      HO3    1 O3J
END   
HET    LIM             46
HETNAM     LIM 3-OXO-PENTADECANOIC ACID
FORMUL      LIM    C15 H28 O3

RESIDUE   LIN     13
CONECT      C1I    3 C2I  O1I  O3I
CONECT      C2I    4 C1I  C3I H2I1 H2I2
CONECT      C3I    3 C2I  C4I  O2I
CONECT      C4I    4 C3I H4I1 H4I2 H4I3
CONECT      O1I    1 C1I
CONECT      O2I    1 C3I
CONECT      O3I    2 C1I  HO3
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H4I1    1 C4I
CONECT     H4I2    1 C4I
CONECT     H4I3    1 C4I
xxCONECT      HO3    1 O3I
END   
HET    LIN             13
HETNAM     LIN 3-OXO-BUTYRIC ACID
FORMUL      LIN    C4 H6 O3

RESIDUE   LIO    110
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39 H401 H402 H403
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O31    1 C31
CONECT      O1P    2 P   HOP1
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
xxCONECT     HOP1    1 O1P
END   
HET    LIO            110
HETNAM     LIO [1-PENTADECANOYL-2-DECANOYL-GLYCEROL-3-YL]PHOSPHONYL CH
HETNAM   2 LIO OLINE
FORMUL      LIO    C33 H67 N1 O8 P1 1+

RESIDUE   LIP     27
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      P1     4 O1   O7   O8   O9
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      O7     1 P1
CONECT      O8     1 P1
CONECT      O9     1 P1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    LIP             27
HETNAM     LIP L-MYO-INOSITOL-1-PHOSPHATE
FORMUL      LIP    C6 H11 O9 P1 2-

RESIDUE   LIQ     87
CONECT      C7     4 C3   S8   H71  H72
CONECT      C10    4 C9   C11  N40  H10
CONECT      N12    3 C13  C11 HN12
CONECT      C13    4 N12  C21  C14  H13
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  F17
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 C13  C22  O4   H21
CONECT      C22    4 C21  N23 H221 H222
CONECT      C24    4 N23  C25 H241 H242
CONECT      C26    3 C25  C27  H26
CONECT      C28    4 C27  C32 H281 H282
CONECT      C1     4 C1A  C2   H11  H12
CONECT      C1A    4 C1  H1A1 H1A2 H1A3
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C7   C2  H31A  H32
CONECT      S8     4 C7   O1   O2   C9
CONECT      O1     1 S8
CONECT      O2     1 S8
CONECT      C9     4 C10  S8   H91  H92
CONECT      C11    3 C10  N12  O3
CONECT      O3     1 C11
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  F19
CONECT      O4     2 C21  HO4
CONECT      N23    3 C22  C24 HN23
CONECT      C25    3 C24  C26  C31
CONECT      C27    3 C26  C28  C29
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C25  C30  H31
CONECT      C32    4 C28 H321 H322 H323
CONECT      N40    3 C10  C41 HN40
CONECT      C41    3 N40  O5   C43
CONECT      O5     1 C41
CONECT      F19    1 C19
CONECT      F17    1 C17
CONECT      C43    3 C41  C45  C48
CONECT      C45    3 C43  N44  H45
CONECT      N44    2 C45  C46
CONECT      C46    3 N44  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C43  C47  H48
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1A3    1 C1A
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      HO4    1 O4
CONECT     HN23    1 N23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     HN40    1 N40
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
END   
HET    LIQ             87
HETNAM     LIQ N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLB
HETNAM   2 LIQ ENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSUL
HETNAM   3 LIQ FONYL)METHYL]ETHYL}NICOTINAMIDE
FORMUL      LIQ    C33 H42 F2 N4 O5 S1

RESIDUE   LIR     48
CONECT      C4     3 C3   N5   O10
CONECT      C7     3 N12  N6   N8
CONECT      N12    3 C7   C13  C17
CONECT      C13    4 N12  C14 H131 H132
CONECT      C15    4 C14  C16 H151 H152
CONECT      C17    4 N12  C16 H171 H172
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C26    2 C25  N27
CONECT      C1     3 C2   N5   O9
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C4   C2   N8
CONECT      N5     3 C4   C1   C11
CONECT      N6     3 C7   C2   C19
CONECT      N8     3 C7   C3   HN8
CONECT      O9     1 C1
CONECT      O10    1 C4
CONECT      C11    4 N5  H111 H112 H113
CONECT      C14    4 C13  C15  N18  H14
CONECT      C16    4 C15  C17 H161 H162
CONECT      N18    3 C14 H181 H182
CONECT      C19    4 C20  N6  H191 H192
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C20  C24  C26
CONECT      N27    1 C26
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 C23
END   
HET    LIR             48
HETNAM     LIR 2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METH
HETNAM   2 LIR YL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]IMIDAZOL-1
HETNAM   3 LIR -IUM
FORMUL      LIR    C19 H21 N6 O2 1+

RESIDUE   LIS     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD   OD1  HG
CONECT      C      3 CA   O    OXT
CONECT      CD     4 CG   OD1 HDC1 HDC2
CONECT      O      2 C    H
CONECT      OXT    1 C
CONECT      OD1    2 CG   CD
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HG     1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT      H      1 O
END   
HET    LIS             18
HETSYN     LIS 3-OXIRAN-2YLALANINE
HETNAM     LIS (2S,4S)-2-AMINO-4,5-EPOXIPENTANOIC ACID
FORMUL      LIS    C5 H9 N1 O3

RESIDUE   LIT     23
CONECT      C1     3 C2   O15  N16
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O15
CONECT      C5     3 C4   N6   O14
CONECT      N6     2 C5   N7
CONECT      N7     2 N6   C8
CONECT      C8     3 N7   S9   O14
CONECT      S9     2 C8   C10
CONECT      C10    4 S9   C11 H101 H102
CONECT      C11    3 C10  O12  O13
CONECT      O12    2 C11  H12
CONECT      O13    1 C11
CONECT      O14    2 C5   C8
CONECT      O15    2 C1   C4
CONECT      N16    3 C1   O17  O18
CONECT      O17    1 N16
CONECT      O18    1 N16
xxCONECT      H12    1 O12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    LIT             23
HETNAM     LIT {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC 
HETNAM   2 LIT ACID
FORMUL      LIT    C8 H5 N3 O6 S1

RESIDUE   LIU     77
CONECT      C1     4 C2   C6  H11A  H12
CONECT      C2     4 C1   C3   C7   C8
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   C9
CONECT      C6     4 C1   N5   H61  H62
CONECT      C7     4 C2   H71  H72  H73
CONECT      C8     4 C2   H81  H82  H83
CONECT      C9     3 N5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C12  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  S18 HN17
CONECT      S18    4 N17  C19  O38  O39
CONECT      C19    3 S18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N35
CONECT      C22    3 C21  C23  N25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      N25    3 C22  C26 HN25
CONECT      C26    4 N25  C27  C40  C41
CONECT      C27    4 C26  S28 H271 H272
CONECT      S28    2 C27  C29
CONECT      C29    3 S28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      N35    3 C21  O36  O37
CONECT      O36    1 N35
CONECT      O37    1 N35
CONECT      O38    1 S18
CONECT      O39    1 S18
CONECT      C40    4 C26 H401 H402 H403
CONECT      C41    4 C26 H411 H412 H413
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN25    1 N25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    LIU             77
HETNAM     LIU N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitro
HETNAM   2 LIU phenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamid
HETNAM   3 LIU e
FORMUL      LIU    C30 H36 N4 O5 S2

RESIDUE   LIV    107
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 H211 H212
CONECT      C31    4 C21  C41 H311 H312
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H3
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61  H61
CONECT      C12    4 N12  C62  C22  H12
CONECT      N12    3 C12 H121 H122
CONECT      C62    4 C12  O62  C52  H62
CONECT      O62    2 C62  H2
CONECT      C52    4 C62  O52  C42  H52
CONECT      O52    2 C52  C13
CONECT      C42    4 O11  C52  C32  H42
CONECT      C32    4 C42  N32  C22  H32
CONECT      N32    3 C32 H321 H322
CONECT      C22    4 C12  C32 H221 H222
CONECT      C13    4 O52  C23  O43  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23  H1
CONECT      C33    4 C23  C43  O33  H33
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C13  C43
CONECT      C53    4 C43  O53 H531 H532
CONECT      O53    2 C53  H53
CONECT      C44    4 O44  C34  C54  H44
CONECT      O44    2 C44  C15
CONECT      C34    4 C44  O34  C24  H34
CONECT      O34    2 C34  H4
CONECT      C24    4 C34  N24  C14  H24
CONECT      N24    3 C24 H241 H242
CONECT      C14    4 C24  O33  O54  H14
CONECT      O33    2 C33  C14
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  N64 H11A H12A
CONECT      N64    3 C64 H641 H642
CONECT      C15    4 O44  C25  O55  H15
CONECT      C25    4 C15  C35  O25  H25
CONECT      C35    4 C25  C45  O35  H35
CONECT      C45    4 C35  C55  O45  H45
CONECT      C55    4 C45  C65  O55  H55
CONECT      C65    4 C55  O65 H651 H652
CONECT      O25    2 C25  H7
CONECT      O35    2 C35  H6
CONECT      O45    2 C45  H5
CONECT      O55    2 C15  C55
CONECT      O65    2 C65  H65
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H41    1 C41
CONECT      H3     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H61    1 O61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H62    1 C62
CONECT      H2     1 O62
CONECT      H52    1 C52
CONECT      H42    1 C42
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H1     1 O23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H53    1 O53
CONECT      H44    1 C44
CONECT      H34    1 C34
CONECT      H4     1 O34
CONECT      H24    1 C24
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H14    1 C14
CONECT      H54    1 C54
CONECT     H11A    1 C64
CONECT     H12A    1 C64
CONECT     H641    1 N64
CONECT     H642    1 N64
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT      H35    1 C35
CONECT      H45    1 C45
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT      H7     1 O25
CONECT      H6     1 O35
CONECT      H5     1 O45
CONECT      H65    1 O65
END   
HET    LIV            107
HETSYN     LIV LIVIDOMYCIN A; O-2-AMINO-2,3-DIDEOXY-ALPHA-D-GLUCOPYRAN
HETSYN   2 LIV OSYL-(1,4)-O-[BETA-D-MANNOPYRANOSYL-(1,4)-O-2,6-DIAMINO
HETSYN   3 LIV -2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-RIBOFURAN
HETSYN   4 LIV OSYL-(1,5)-2-DEOXY-D-STREPTAMINE
HETNAM     LIV (2R,3S,4S,5S,6R)-2-((2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOME
HETNAM   2 LIV THYL)-6-((2R,3S,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-
HETNAM   3 LIV 2-((2S,3R,5S,6R)-3-AMINO-5-HYDROXY-6-(HYDROXYMETHYL)-TE
HETNAM   4 LIV TRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-4-HY
HETNAM   5 LIV DROXY-2-(HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLOXY)-4-HYDR
HETNAM   6 LIV OXY-TETRAHYDRO-2H-PYRAN-3-YLOXY)-6-(HYDROXYMETHYL)-TETR
HETNAM   7 LIV AHYDRO-2H-PYRAN-3,4,5-TRIOL
FORMUL      LIV    C29 H55 N5 O18

RESIDUE   LIW     93
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   N
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C    C4   H5
CONECT      N      3 C1   C8   C11
CONECT      C6     3 C4   N1   O
CONECT      N1     3 C6   S    HN1
CONECT      S      4 N1   C7   O1   O2
CONECT      C7     3 S    C13  C17
CONECT      C8     4 N    C9   H81  H82
CONECT      C9     4 C8   N2   H91  H92
CONECT      N2     3 C9   C10  C12
CONECT      C10    4 N2   C11 H101 H102
CONECT      C11    4 N    C10 H111 H112
CONECT      C12    4 N2   C32 H121 H122
CONECT      O      1 C6
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C13    3 C7   C14  H13
CONECT      C14    3 C13  C15  N3
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C7   C16  H17
CONECT      N3     3 C14  O3   O4
CONECT      O3     1 N3
CONECT      O4     1 N3
CONECT      N4     3 C15  C18  HN4
CONECT      C18    4 N4   C19  C20  C27
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  S1  H201 H202
CONECT      S1     2 C20  C21
CONECT      C21    3 S1   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C18 H271 H272 H273
CONECT      C28    3 C29  C33  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C12  C31  C33
CONECT      C33    3 C28  C32  C39
CONECT      C34    3 C35  C39  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C33  C34  C38
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    LIW             93
HETNAM     LIW 4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-D
HETNAM   2 LIW IMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFON
HETNAM   3 LIW YL]BENZAMIDE
FORMUL      LIW    C40 H41 N5 O5 S2

RESIDUE   LIX     82
CONECT      N1     2 C1   C2
CONECT      N3     3 C20  C1   HN3
CONECT      C4     3 C1   C3   C12
CONECT      C5     4 C6   C3   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C11  N5   C9
CONECT      C13    4 C14 H131 H132 H133
CONECT      C15    3 N5   O3   C14
CONECT      C17    4 C16  C18 H171 H172
CONECT      C20    4 N3   C21 H201 H202
CONECT      C21    4 C20  N6  H211 H212
CONECT      C22    4 C14 H221 H222 H223
CONECT      C24    3 C25  C23  H24
CONECT      C26    3 C25  C32  C27
CONECT      C28    3 C27  C23  H28
CONECT      O5     1 S1
CONECT      S1     4 O5   O4   C30  N6
CONECT      O4     1 S1
CONECT      C30    3 S1   C29  C31
CONECT      C29    3 C30  C25  H29
CONECT      C25    3 C24  C26  C29
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C26  C31  H32
CONECT      C27    3 C26  C28  H27
CONECT      C23    3 C24  C28  H23
CONECT      N6     3 C21  S1   HN6
CONECT      C1     3 N1   N3   C4
CONECT      C3     3 C4   C5   N2
CONECT      N2     2 C3   C2
CONECT      C2     3 N1   N2   N4
CONECT      N4     3 C2  HN41 HN42
CONECT      C12    3 C4   C7   C11
CONECT      C11    3 C10  C12  H11
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 C17  N5  H161 H162
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT      O3     1 C15
CONECT      C14    4 C13  C15  C22  O2
CONECT      O2     2 C14  C9
CONECT      C9     3 C8   C10  O2
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H27    1 C27
CONECT      H23    1 C23
CONECT      HN6    1 N6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    LIX             82
HETNAM     LIX N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMET
HETNAM   2 LIX HYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN-
HETNAM   3 LIX 4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE
FORMUL      LIX    C32 H38 N6 O5 S1

RESIDUE   LIY     62
CONECT      N1     2 C1   C2
CONECT      N3     3 C1  HN31 HN32
CONECT      C4     3 C1   C3   C12
CONECT      C6     4 C20  C3   H61  H62
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C11  C9   N5
CONECT      C13    4 C9   C14 H131 H132
CONECT      C15    4 C21  C14  N5   H15
CONECT      C17    4 C16  C18 H171 H172
CONECT      C20    4 C6  H201 H202 H203
CONECT      C21    3 C15  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C21  C25  H26
CONECT      C1     3 N1   N3   C4
CONECT      C3     3 C4   C6   N2
CONECT      N2     2 C3   C2
CONECT      C2     3 N1   N2   N4
CONECT      N4     3 C2  HN41 HN42
CONECT      C12    3 C4   C7   C11
CONECT      C11    3 C10  C12  H11
CONECT      C9     3 C8   C10  C13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 C17  N5  H161 H162
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    LIY             62
HETNAM     LIY 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TE
HETNAM   2 LIY TRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE
FORMUL      LIY    C25 H31 N5 O1

RESIDUE   LK1     51
CONECT      O28    1 S11
CONECT      S11    4 O28  O27  N    C12
CONECT      O27    1 S11
CONECT      N      3 S11  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   HE2
CONECT      OE1    1 CD
CONECT      C12    3 S11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C21  C14
CONECT      C21    3 C15  C20  H21
CONECT      C20    3 C21  C19  O22
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C14  H18
CONECT      C14    3 C15  C18  C13
CONECT      C13    3 C12  C14  H13
CONECT      O22    2 C20  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT      HE2    1 OE2
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    LK1             51
HETNAM     LK1 N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-L-GLUTAMIC ACID
FORMUL      LK1    C19 H23 N1 O7 S1

RESIDUE   LK2     51
CONECT      O32    1 S11
CONECT      S11    4 O32  O33  N    C12
CONECT      O33    1 S11
CONECT      N      3 S11  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   HE2
CONECT      OE1    1 CD
CONECT      C12    3 S11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C21    3 C15  C20  H21
CONECT      C20    3 C21  C19  O22
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C16  C19  H18
CONECT      O22    2 C20  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  C29 H241 H242
CONECT      C29    4 C24  C44 H291 H292
CONECT      C44    4 C29 H441 H442 H443
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT      HE2    1 OE2
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    LK2             51
HETNAM     LK2 N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-D-GLUTAMIC ACID
FORMUL      LK2    C19 H23 N1 O7 S1

RESIDUE   LKA     25
CONECT      C5     4 S0   C4   C6   H5
CONECT      S0     2 C5   C1
CONECT      C1     4 S0   N1   C2   H1
CONECT      N1     3 C1  HN11 HN12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    LKA             25
HETNAM     LKA 5-THIO-A/B-D-MANNOPYRANOSYLAMINE
FORMUL      LKA    C6 H13 N1 O4 S1

RESIDUE   LKC     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2' H2'1
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  C6'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H3T
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5T
CONECT      C5A    4 C5  H5M1 H5M2 H5M3
CONECT      O2'    2 C2'  C6'
CONECT      C6'    4 C4'  O2' H6'1 H6'2
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5T    1 O5'
CONECT     H5M1    1 C5A
CONECT     H5M2    1 C5A
CONECT     H5M3    1 C5A
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
END   
HET    LKC             34
HETNAM     LKC 4-AMINO-1-[(1S,3R,4R,7S)-7-HYDROXY-1-(HYDROXYMETHYL)-2,
HETNAM   2 LKC 5-DIOXABICYCLO[2.2.1]HEPT-3-YL]-5-METHYLPYRIMIDIN-2(1H)
HETNAM   3 LKC -ONE
FORMUL      LKC    C11 H15 N3 O5

RESIDUE   LKS     41
CONECT      C5     4 S1   C4   C6   H5
CONECT      S1     2 C5   C1
CONECT      C1     4 S1   N1   C2   H1
CONECT      N1     3 C1   C7   HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   C8   N2
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      N2     2 C7   HN2
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HN2    1 N2
END   
HET    LKS             41
HETSYN     LKS 2-C-PHENYL-N-(5-THIO-A/B-D-MANNOPYRANOSYL)ACETAMIDINIUM
HETNAM     LKS N-(1-IMINIO-2-PHENYLETHYL)-5-THIOHEXOPYRANOSYLAMINE BRO
HETNAM   2 LKS MIDE
FORMUL      LKS    C14 H20 N2 O4 S1

RESIDUE   LLA     22
CONECT      O      1 C
CONECT      CA     4 CB   C    OA   HA
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 O    CA   OXT
CONECT      OA     2 CA   HOA
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HOA    1 OA
CONECT      HXT    1 OXT
END   
HET    LLA             22
HETNAM     LLA L-2-HYDROXY-3-PHENYL-PROPIONIC ACID
FORMUL      LLA    C9 H10 O3

RESIDUE   LLF     33
CONECT      CBF    4 CAF  F1   F2   HBF
CONECT      CAF    4 CBF  NF  HAF1 HAF2
CONECT      F1     1 CBF
CONECT      F2     1 CBF
CONECT      NF     2 CAF  C4A
CONECT      C4A    3 NF   C4   H4A
CONECT      C4     3 C4A  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      N1     2 C2   C6
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      C5M    4 C5   O4P H5M1 H5M2
CONECT      O4P    2 C5M  P
CONECT      P      4 O4P  OP1  OP2  OP3
CONECT      OP1    2 P    HP1
CONECT      OP2    2 P    HP2
CONECT      OP3    1 P
CONECT      HBF    1 CBF
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      H4A    1 C4A
CONECT      HO3    1 O3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H6     1 C6
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
xxCONECT      HP1    1 OP1
xxCONECT      HP2    1 OP2
END   
HET    LLF             33
HETSYN     LLF (E)-N-(2,2-DIFLUOROETHYL)PYRIDOXIMINE-5'-PHOSPHATE
HETNAM     LLF (4-{(E)-[(2,2-DIFLUOROETHYL)IMINO]METHYL}-5-HYDROXY-6-M
HETNAM   2 LLF ETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      LLF    C10 H13 F2 N2 O5 P1

RESIDUE   LLL     70
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 H211 H212
CONECT      C31    4 C21  C41 H311 H312
CONECT      C41    4 C31  C51 H411 H412
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  N61 H611 H612
CONECT      N61    3 C61 H11A H12A
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  H3
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62  C13
CONECT      C13    4 O62  C23  O53  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23  H2
CONECT      C33    4 C23  N33  C43  H1
CONECT      N33    3 C33  C93  H33
CONECT      C43    4 C33  O43  C53  C83
CONECT      O43    2 C43  H43
CONECT      C53    4 C43  O53 H531 H532
CONECT      O53    2 C13  C53
CONECT      C83    4 C43 H831 H832 H833
CONECT      C93    4 N33 H931 H932 H933
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H11A    1 N61
CONECT     H12A    1 N61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H3     1 O52
CONECT      H62    1 C62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H2     1 O23
CONECT      H1     1 C33
CONECT      H33    1 N33
CONECT      H43    1 O43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT     H833    1 C83
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
END   
HET    LLL             70
HETSYN     LLL GENTAMICIN C1A
HETNAM     LLL (2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,3R
HETNAM   2 LLL ,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOX
HETNAM   3 LLL Y)-2-HYDROXYCYCLOHEXYLOXY)-5-METHYL-4-(METHYLAMINO)-TET
HETNAM   4 LLL RAHYDRO-2H-PYRAN-3,5-DIOL
FORMUL      LLL    C19 H39 N5 O7

RESIDUE   LLP     49
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2'  C3
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4'  C5
CONECT      C4'    4 C4   NZ  H4'1 H4'2
CONECT      C5     3 C4   C6   C5'
CONECT      C6     3 N1   C5   H6
CONECT      C5'    4 C5   OP4 H5'1 H5'2
CONECT      OP4    2 C5'  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 C4'  CE   HZ1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT      HO3    1 O3
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H6     1 C6
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HXT    1 OXT
END   
HET    LLP             49
HETSYN     LLP N'-PYRIDOXYL-LYSINE-5'-MONOPHOSPHATE
HETNAM     LLP 2-LYSINE(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDI
HETNAM   2 LLP N-4-YLMETHANE)
FORMUL      LLP    C14 H24 N3 O7 P1

RESIDUE   LLY     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CH   HZ
CONECT      CH     4 NZ   C1   C2   HH
CONECT      C1     3 CH   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 CH   O3   O4
CONECT      O3     1 C2
CONECT      O4     2 C2   HO4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HH     1 CH
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HXT    1 OXT
END   
HET    LLY             33
HETNAM     LLY NZ-(DICARBOXYMETHYL)LYSINE
FORMUL      LLY    C9 H16 N2 O6

RESIDUE   LM2     70
CONECT      CA1    3 NA1  CA2  NA5
CONECT      NA1    2 CA1  OA7
CONECT      OA7    2 NA1  HA7
CONECT      CA2    4 CA1  OA2  CA3  HA2
CONECT      OA2    2 CA2  H7
CONECT      CA3    4 CA2  OA3  CA4  HA3
CONECT      OA3    2 CA3  H6
CONECT      CA4    4 CA3  OA4  CA5  HA4
CONECT      OA4    2 CA4  CB1
CONECT      CA5    4 CA4  NA5  CA6  H1
CONECT      NA5    3 CA1  CA5  HA5
CONECT      CA6    4 CA5  OA6 HA61 HA62
CONECT      OA6    2 CA6  HA6
CONECT      CB1    4 OA4  CB2  OB5  HB1
CONECT      CB2    4 CB1  CB3  OB2  HB2
CONECT      CB3    4 CB2  CB4  OB3  HB3
CONECT      CB4    4 CB3  CB5  OB4  HB4
CONECT      CB5    4 CB4  CB6  OB5  HB5
CONECT      CB6    4 CB5  OB6 HB61 HB62
CONECT      OB2    2 CB2  H5
CONECT      OB3    2 CB3  H4
CONECT      OB4    2 CB4  CD1
CONECT      OB5    2 CB1  CB5
CONECT      OB6    2 CB6  HB6
CONECT      CD1    4 OB4  CD2  OD5  HD1
CONECT      CD2    4 CD1  CD3  OD2  HD2
CONECT      CD3    4 CD2  CD4  OD3  HD3
CONECT      CD4    4 CD3  CD5  OD4  HD4
CONECT      CD5    4 CD4  CD6  OD5  HD5
CONECT      CD6    4 CD5  OD6 HD61 HD62
CONECT      OD2    2 CD2  H3
CONECT      OD3    2 CD3  H2
CONECT      OD4    2 CD4  CD7
CONECT      OD5    2 CD1  CD5
CONECT      OD6    2 CD6  HD6
CONECT      CD7    4 OD4 HD71 HD72 HD73
CONECT      HA7    1 OA7
CONECT      HA2    1 CA2
CONECT      H7     1 OA2
CONECT      HA3    1 CA3
CONECT      H6     1 OA3
CONECT      HA4    1 CA4
CONECT      H1     1 CA5
CONECT      HA5    1 NA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT      HA6    1 OA6
CONECT      HB1    1 CB1
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT      H5     1 OB2
CONECT      H4     1 OB3
CONECT      HB6    1 OB6
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT      H3     1 OD2
CONECT      H2     1 OD3
CONECT      HD6    1 OD6
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
END   
HET    LM2             70
HETSYN     LM2 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5-
HETSYN   2 LM2 LACTAM
HETNAM     LM2 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-(Z, 3S,4S,5R,6R)-3,4,5
HETNAM   2 LM2 -TRIHYDROXY-6-HYDROXYMETHYL-PIPERIDIN-2-ONE
FORMUL      LM2    C19 H34 N2 O15

RESIDUE   LME     22
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   C1   CG   HB
CONECT      C1     4 CB   H11  H12  H13
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    LME             22
HETNAM     LME (3R)-3-METHYL-L-GLUTAMIC ACID
FORMUL      LME    C6 H11 N1 O4

RESIDUE   LMG    141
CONECT      C1     4 O1   C2   O6   HC1
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O6   HC5
CONECT      O5     2 C6   HO5
CONECT      C6     4 C5   O5  HC61 HC62
CONECT      O6     2 C1   C5
CONECT      C7     4 O1   C8  HC71 HC72
CONECT      C8     4 C7   C9   O7   HC8
CONECT      C9     4 C8   O8  HC91 HC92
CONECT      O7     2 C8   C10
CONECT      C10    3 O7   O9   C11
CONECT      O9     1 C10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      O8     2 C9   C28
CONECT      C28    3 O8   O10  C29
CONECT      O10    1 C28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44 H451 H452 H453
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT      HO5    1 O5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    LMG            141
HETNAM     LMG 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE
FORMUL      LMG    C45 H86 O10

RESIDUE   LML     23
CONECT      C1     3 O1   OXT  CA
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      CA     4 C1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      O2     2 C    HO2
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HO2    1 O2
END   
HET    LML             23
HETNAM     LML ISOBUTYL MALONIC ACID
FORMUL      LML    C7 H12 O4

RESIDUE   LMS     37
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N      3 S    HN1  HN2
CONECT      S      4 N    O1P  O2P  O5'
CONECT      HA     1 O3'
CONECT      HB     1 O2'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      O1P    1 S
CONECT      O2P    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 HA   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 HB   C2'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    LMS             37
HETNAM     LMS [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT
HETNAM   2 LMS ETRAHYDRO-2-FURANYL]METHYL SULFAMATE
FORMUL      LMS    C10 H14 N6 O6 S1

RESIDUE   LMT     81
CONECT      C1B    4 C2B  O1B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4'  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6'2 H6'1
CONECT      O1B    2 C1B  C4'
CONECT      O2B    2 C2B H2O1
CONECT      O3B    2 C3B H3O1
CONECT      O4'    2 C4B H4O1
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1B  C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6'  H6D  H6E
CONECT      O1'    2 C1'  C1
CONECT      O2'    2 C2' H2O2
CONECT      O3'    2 C3' H3O2
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      C1     4 O1'  C2   H12  H11
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C5   C7   H62  H61
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   C9   H82  H81
CONECT      C9     4 C8   C10  H92  H91
CONECT      C10    4 C9   C11 H102 H101
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11 H123 H122 H121
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6'2    1 C6B
CONECT     H6'1    1 C6B
CONECT     H2O1    1 O2B
CONECT     H3O1    1 O3B
CONECT     H4O1    1 O4'
CONECT      H6B    1 O6B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6D    1 C6'
CONECT      H6E    1 C6'
CONECT     H2O2    1 O2'
CONECT     H3O2    1 O3'
CONECT      H6'    1 O6'
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H123    1 C12
CONECT     H122    1 C12
CONECT     H121    1 C12
END   
HET    LMT             81
HETNAM     LMT DODECYL-BETA-D-MALTOSIDE
FORMUL      LMT    C24 H46 O11

RESIDUE   LMU     81
CONECT      C1B    4 C2B  O1B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4'  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6'2 H6'1
CONECT      O1B    2 C1B  C4'
CONECT      O2B    2 C2B H2O1
CONECT      O3B    2 C3B H3O1
CONECT      O4'    2 C4B H4O1
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1B  C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6'  H6D  H6E
CONECT      O1'    2 C1'  C1
CONECT      O2'    2 C2' H2O2
CONECT      O3'    2 C3' H3O2
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      C1     4 O1'  C2   H12  H11
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C5   C7   H62  H61
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   C9   H82  H81
CONECT      C9     4 C8   C10  H92  H91
CONECT      C10    4 C9   C11 H102 H101
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11 H123 H122 H121
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6'2    1 C6B
CONECT     H6'1    1 C6B
CONECT     H2O1    1 O2B
CONECT     H3O1    1 O3B
CONECT     H4O1    1 O4'
CONECT      H6B    1 O6B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6D    1 C6'
CONECT      H6E    1 C6'
CONECT     H2O2    1 O2'
CONECT     H3O2    1 O3'
CONECT      H6'    1 O6'
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H123    1 C12
CONECT     H122    1 C12
CONECT     H121    1 C12
END   
HET    LMU             81
HETNAM     LMU DODECYL-ALPHA-D-MALTOSIDE
FORMUL      LMU    C24 H46 O11

RESIDUE   LMZ     34
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   N5
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10 HO10
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  O12 H121 H122
CONECT      O12    2 C12 HO12
CONECT      N5     2 C5   O52
CONECT      O52    1 N5
CONECT      O4     1 C4
CONECT      O2     1 C2
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HO12    1 O12
END   
HET    LMZ             34
HETNAM     LMZ 5-NITROSO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE
FORMUL      LMZ    C9 H14 N4 O7

RESIDUE   LNC     84
CONECT      N7N    3 C7N HN71 HN72
CONECT      C7N    3 N7N  O7N  C3N
CONECT      O7N    1 C7N
CONECT      C3N    3 C7N  C4N  C2N
CONECT      C4N    3 C3N  C5N  H4
CONECT      C5N    3 C4N  CGS  C6N
CONECT      CGS    4 C5N  CBS HGS1 HGS2
CONECT      CBS    4 CGS  CAS HBS1 HBS2
CONECT      CAS    4 CBS  OAS  CS   HAS
CONECT      OAS    2 CAS  H1
CONECT      CS     3 CAS  O1S  O2S
CONECT      O1S    1 CS
CONECT      O2S    2 CS   H2S
CONECT      C6N    3 C5N  N1N  H6
CONECT      N1N    3 C6N  C2N  C1D
CONECT      C2N    3 C3N  N1N  H2
CONECT      C1D    4 N1N  O4D  C2D  H1'
CONECT      O4D    2 C1D  C4D
CONECT      C4D    4 O4D  C5D  C3D  H4'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PN
CONECT      PN     4 O5D  O1N  O2N  O3
CONECT      O1N    2 PN   HO1
CONECT      O2N    1 PN
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H11  H12
CONECT      C4B    4 C5B  O4B  C3B  H5
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H7
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H8
CONECT      C3B    4 C4B  C2B  O3B  H3'
CONECT      O3B    2 C3B  H9
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H10
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A H111
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C3D    4 C4D  O3D  C2D H122
CONECT      O3D    2 C3D  H13
CONECT      C2D    4 C1D  C3D  O2D  H14
CONECT      O2D    2 C2D  H15
CONECT     HN71    1 N7N
CONECT     HN72    1 N7N
CONECT      H4     1 C4N
CONECT     HGS1    1 CGS
CONECT     HGS2    1 CGS
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT      HAS    1 CAS
CONECT      H1     1 OAS
CONECT      H2S    1 O2S
CONECT      H6     1 C6N
CONECT      H2     1 C2N
CONECT      H1'    1 C1D
CONECT      H4'    1 C4D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT      HO1    1 O1N
CONECT      H11    1 C5B
CONECT      H12    1 C5B
CONECT      H5     1 C4B
CONECT      H7     1 C1B
CONECT      H2'    1 C2B
CONECT      H8     1 O2B
CONECT      H3'    1 C3B
CONECT      H9     1 O3B
CONECT      H10    1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT     H111    1 C2A
CONECT     H122    1 C3D
CONECT      H13    1 O3D
CONECT      H14    1 C2D
CONECT      H15    1 O2D
END   
HET    LNC             84
HETSYN     LNC S-LAC-NAD+
HETNAM     LNC (3S)-5-(3-CARBOXY-3-HYDROXYPROPYL) NICOTINAMIDE-ADENINE
HETNAM   2 LNC -DINUCLEOTIDE
FORMUL      LNC    C25 H33 N7 O17 P2

RESIDUE   LNG     44
CONECT      O11    2 C1   HO
CONECT      O1     1 C1
CONECT      C1     3 O11  O1   C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      HO     1 O11
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    LNG             44
HETNAM     LNG 12-METHYLTRIDECANOIC ACID
FORMUL      LNG    C14 H28 O2

RESIDUE   LNK     17
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H23    1 C5
END   
HET    LNK             17
HETNAM     LNK PENTANE
FORMUL      LNK    C5 H12

RESIDUE   LNL     50
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    LNL             50
HETNAM     LNL ALPHA-LINOLENIC ACID
FORMUL      LNL    C18 H30 O2

RESIDUE   LNO     24
CONECT      N      3 CA   HN1 HN2A
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N2     3 C    ON2  HN2
CONECT      ON2    2 N2   HO2
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN2    1 N2
CONECT      HO2    1 ON2
END   
HET    LNO             24
HETNAM     LNO L-LEUCYL-HYDROXYLAMINE
FORMUL      LNO    C6 H14 N2 O2

RESIDUE   LNQ     45
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15 H141
CONECT      C15    3 N14  C16  C18
CONECT      C16    3 C15  C17  O19
CONECT      C17    3 C16  C18  O20
CONECT      C18    3 C15  C17  N21
CONECT      O19    1 C16
CONECT      O20    1 C17
CONECT      N21    3 C18 H211 H212
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 N14
CONECT     H211    1 N21
CONECT     H212    1 N21
END   
HET    LNQ             45
HETNAM     LNQ 3-AMINO-4-{3-[2-(2-PROPOXY-ETHOXY)-ETHOXY]-PROPYLAMINO}
HETNAM   2 LNQ -CYCLOBUT-3-ENE-1,2-DIONE
FORMUL      LNQ    C14 H24 N2 O5

RESIDUE   LNR     23
CONECT      C7     4 C1   O3   C8   H7
CONECT      C1     3 C7   C2   C6
CONECT      C4     3 C5   C3   O2
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C3     3 C4   C2   O1
CONECT      O1     2 C3   HO1
CONECT      O2     2 C4   HO2
CONECT      O3     2 C7   HO3
CONECT      C8     4 C7   N1   H81  H82
CONECT      N1     3 C8  HN11 HN12
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    LNR             23
HETSYN     LNR NORADRENALINE
HETNAM     LNR L-NOREPINEPHRINE
FORMUL      LNR    C8 H11 N1 O3

RESIDUE   LO1     24
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     3 C1   O2   N7
CONECT      O2     1 C2
CONECT      C1'    3 C2'  C6'  N7
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      4 C4'  N1   HC1  HC2
CONECT      N1     3 C   H1N1 H1N2
CONECT      N7     3 C2   C1'  H7
CONECT      HXT    1 OXT
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H7     1 N7
END   
HET    LO1             24
HETNAM     LO1 [[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID,
FORMUL      LO1    C9 H10 N2 O3

RESIDUE   LOB     52
CONECT      O1     1 C3
CONECT      C3     3 O1   C1   C8
CONECT      C1     3 C3   C2   C4
CONECT      C2     3 C1   C5   H2
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C4   H7
CONECT      C4     3 C1   C7   H4
CONECT      C8     4 C3   C9  H8C1 H8C2
CONECT      C9     4 C8   C12  N1   H9
CONECT      C12    4 C9   C15 H121 H122
CONECT      C15    4 C12  C13 H151 H152
CONECT      C13    4 C15  C11 H131 H132
CONECT      C11    4 C13  N1   C14  H11
CONECT      N1     3 C9   C11  C22
CONECT      C22    4 N1  H221 H222 H223
CONECT      C14    4 C11  C16 H141 H142
CONECT      C16    4 C14  O2   C17  H16
CONECT      O2     2 C16  HA
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  C20  H18
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C10  H21
CONECT      C10    3 C21  C19  H10
CONECT      C19    3 C17  C10  H19
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C11
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      HA     1 O2
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H10    1 C10
CONECT      H19    1 C19
END   
HET    LOB             52
HETSYN     LOB 2-{(2S,6R)-6-[(2R)-2-HYDROXY-2-PHENYLETHYL]-1-METHYLPIP
HETSYN   2 LOB ERIDIN-2-YL}-1-PHENYLETHANONE
HETNAM     LOB LOBELINE
FORMUL      LOB    C22 H27 N1 O2

RESIDUE   LOF     22
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   O3   C3   H2
CONECT      O3     2 C2   HO3
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    LOF             22
HETNAM     LOF 3-PHENYL-LACTIC ACID
FORMUL      LOF    C9 H10 O3

RESIDUE   LOL     24
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CG     4 CD1  CD2  CB   HG
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      N      3 CA   H    H2
CONECT      CA     4 CB   N    C    HA
CONECT      C      4 CA   O    OXT  HC
CONECT      O      2 C    HO
CONECT      OXT    2 C    HXT
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HG     1 CG
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HO     1 O
CONECT      HXT    1 OXT
END   
HET    LOL             24
HETNAM     LOL LEUCINOL
FORMUL      LOL    C6 H15 N1 O2

RESIDUE   LOM      8
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   S1   H3
CONECT      S1     2 C1   C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    LOM              8
HETNAM     LOM THIAZOLE
FORMUL      LOM    C3 H3 N1 S1

RESIDUE   LOP    113
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     2 P1   C3
CONECT      O3     2 P1   HO3
CONECT      O4     1 P1
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   C5   O5   H4
CONECT      C5     4 C4   O6   H51  H52
CONECT      O5     2 C4   C6
CONECT      O6     2 C5   C24
CONECT      C6     3 O5   O7   C7
CONECT      O7     1 C6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 O6   O8   C25
CONECT      O8     1 C24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
xxCONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    LOP            113
HETSYN     LOP LAURYL OLEYL PHOSPHATIDYL ETHANOLAMINE
HETNAM     LOP (1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-
HETNAM   2 LOP [(DODECANOYLOXY)METHYL]ETHYL (9Z)-OCTADEC-9-ENOATE
FORMUL      LOP    C35 H68 N1 O8 P1

RESIDUE   LOR     40
CONECT      C1     3 O1   C2   N8
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   N8   C4   H3
CONECT      N8     3 C1   C3   C7
CONECT      C7     3 N8   C8   C6
CONECT      C8     3 C7   O81  O82
CONECT      O81    1 C8
CONECT      O82    2 C8   H82
CONECT      C6     3 C7   CL   C5
CONECT      CL     1 C6
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C3   C5   H41  H42
CONECT      N2     3 C2   C21  HN2
CONECT      C21    3 N2   O21  C22
CONECT      O21    1 C21
CONECT      C22    4 C21  N22  C23  H22
CONECT      N22    3 C22 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H82    1 O82
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN2    1 N2
CONECT      H22    1 C22
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    LOR             40
HETSYN     LOR 7-(2-AMINO-2-PHENYL-ACETYLAMINO)-3-CHLORO-8-OXO-1-AZA-B
HETSYN   2 LOR ICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
HETNAM     LOR LORACABEF
FORMUL      LOR    C16 H16 Cl1 N3 O4

RESIDUE   LOS     71
CONECT      N2     3 OS   C3   C7
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     4 N2   C6   C8   H77
CONECT      C8     4 C7   C9   N13  H88
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 OS   C8   C12
CONECT      N26    3 OS   C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 N26  C30  C32 H331
CONECT      C32    4 C31  C33  N37 H332
CONECT      C33    4 C32  C34 H33A H33B
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 OS   C32  C36
CONECT      CG     4 CD2  ND1  HG1  HG2
CONECT      CD2    4 CG   NE2 HD21 HD22
CONECT      ND1    3 OS   CG   CE1
CONECT      CE1    4 ND1  NE2 HE11 HE12
CONECT      NE2    3 CD2  CE1 HE21
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H77    1 C7
CONECT      H88    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C31
CONECT     H332    1 C32
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 NE2
END   
HET    LOS             71
HETNAM     LOS LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)
FORMUL      LOS    C23 H41 N6 Os1 2+

RESIDUE   LOV     41
CONECT      CD1    4 C1G HD11 HD12 HD13
CONECT      CD2    4 C1G HD21 HD22 HD23
CONECT      C1G    4 CD1  CD2  C1B  H1G
CONECT      C1B    4 C1G  C1A H1B1 H1B2
CONECT      C1A    4 C1B  CS   N    H1A
CONECT      CS     4 C1A  OS   CT   HS1
CONECT      N      3 C1A  H    H2
CONECT      OS     2 CS   HOS
CONECT      CT     4 CS   CA   HT1  HT2
CONECT      CA     4 CT   CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1G    1 C1G
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT      H1A    1 C1A
CONECT      HS1    1 CS
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HOS    1 OS
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    LOV             41
HETNAM     LOV 5-AMINO-4-HYDROXY-2-ISOPROPYL-7-METHYL-OCTANOIC ACID
FORMUL      LOV    C12 H25 N1 O3

RESIDUE   LOX     21
CONECT      C1     3 C2   N1   N2
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     3 C1   C5   HN1
CONECT      O22    2 N2  HO22
CONECT      N2     2 C1   O22
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N1
CONECT     HO22    1 O22
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    LOX             21
HETSYN     LOX XYLOSE-DERIVED LACTAM OXIME
HETNAM     LOX 3,4,5-TRIHYDOXY-PIPERIDINE-2-ONE-OXIME
FORMUL      LOX    C5 H10 N2 O4

RESIDUE   LP1    116
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     3 C1   O3   N4
CONECT      C7     3 C8   C11  C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C10  C11  C14
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C14  C15  H16
CONECT      C20    4 C21  N19  C23  H20
CONECT      C21    3 C20  N26  O22
CONECT      C24    4 C23 H241 H242 H243
CONECT      N26    3 C21  C27  HNQ
CONECT      C27    4 N26  C32  C28  H27
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C27  C33  O34  H32
CONECT      C33    4 C32  C35 H331 H332
CONECT      C35    3 C33  O36  N37
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   C17  H5
CONECT      C6     4 C7   C5   H61  H62
CONECT      C17    3 C5   O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C20  C17  HNJ
CONECT      O22    1 C21
CONECT      C23    4 C20  C24  C25  H23
CONECT      C25    4 C23 H251 H252 H253
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C30  C31  C28  H29
CONECT      O34    2 C32  HOY
CONECT      O36    1 C35
CONECT      N37    3 C35  C38  HN7
CONECT      C38    4 N37  C39  C41  H38
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    3 C38  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  HN3
CONECT      C44    4 N43  C45  C56  H44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    3 C45  C47  C50
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C51  H49
CONECT      C50    3 C46  C51  C52
CONECT      C51    3 C49  C50  C53
CONECT      C52    3 C50  C54  H52
CONECT      C53    3 C51  C55  H53
CONECT      C54    3 C52  C55  H54
CONECT      C55    3 C53  C54  H55
CONECT      C56    3 C44  O57  N58
CONECT      O57    1 C56
CONECT      N58    3 C56  HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HNQ    1 N26
CONECT      H27    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HNJ    1 N19
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      HOY    1 O34
CONECT      HN7    1 N37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HN3    1 N43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      HN1    1 N58
CONECT      HN2    1 N58
END   
HET    LP1            116
HETNAM     LP1 4-[2-(2-ACETYLAMINO-3-NAPHTALEN-1-YL-PROPIONYLAMINO)-4-
HETNAM   2 LP1 METHYL-PENTANOYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACI
HETNAM   3 LP1 D [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PRO
HETNAM   4 LP1 PYL]-AMIDE
FORMUL      LP1    C45 H58 N6 O7

RESIDUE   LP2    116
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   C17  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C10  C11  C14
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C14  C15  H16
CONECT      C17    3 C5   O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  HNJ
CONECT      C20    4 N19  C21  C23  H20
CONECT      C21    3 C20  O22  N26
CONECT      O22    1 C21
CONECT      C23    4 C20  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      N26    3 C21  C27  HNQ
CONECT      C27    4 N26  C28  C32  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C27  C33  O34  H32
CONECT      C33    4 C32  C35 H331 H332
CONECT      O34    2 C32  HOY
CONECT      C35    3 C33  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38  HN7
CONECT      C38    4 N37  C39  C41  H38
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    3 C38  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  HN3
CONECT      C44    4 N43  C45  C56  H44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    3 C45  C47  C50
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C51  H49
CONECT      C50    3 C46  C51  C52
CONECT      C51    3 C49  C50  C53
CONECT      C52    3 C50  C54  H52
CONECT      C53    3 C51  C55  H53
CONECT      C54    3 C52  C55  H54
CONECT      C55    3 C53  C54  H55
CONECT      C56    3 C44  O57  N58
CONECT      O57    1 C56
CONECT      N58    3 C56  HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HNJ    1 N19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HNQ    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HOY    1 O34
CONECT      HN7    1 N37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HN3    1 N43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      HN1    1 N58
CONECT      HN2    1 N58
END   
HET    LP2            116
HETNAM     LP2 N2-[[[3-NAPHTYL-N-METHYLCARBONYL-ALANINYL-VALINYL]-AMIN
HETNAM   2 LP2 O-[1-[2-METHYL-PROPANYL]-2-HYDROXY-PROPAN-3-YL]-CARBONY
HETNAM   3 LP2 L]-3-METHYL-ALANYL]-3-NAPHTYL-ALANYL-AMINE
FORMUL      LP2    C45 H58 N6 O7

RESIDUE   LP3     90
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HO2    1 O2
xxCONECT      H1P    1 O1P
END   
HET    LP3             90
HETNAM     LP3 (7S)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-
HETNAM   2 LP3 4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE
FORMUL      LP3    C26 H55 N1 O7 P1 1+

RESIDUE   LP4    113
CONECT      O48    1 P45
CONECT      P45    4 O48  O46  O47  O4
CONECT      O46    2 P45 HO46
CONECT      O47    2 P45 HO47
CONECT      O4     2 P45  C4
CONECT      C4     4 O4   C5   C3   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   C28
CONECT      C28    3 O3   O42  C29
CONECT      O42    1 C28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  O43  C31  H30
CONECT      O43    2 C30 HO43
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40 H411 H412 H413
CONECT      C2     4 C3   C1   N2   H2
CONECT      C1     4 O5   C2   H11  H12
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C16  H81  H82
CONECT      C16    4 C8   O44  C17  H16
CONECT      O44    2 C16 HO44
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
xxCONECT     HO46    1 O46
xxCONECT     HO47    1 O47
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H3     1 C3
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     HO43    1 O43
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H16    1 C16
CONECT     HO44    1 O44
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    LP4            113
HETNAM     LP4 (R)-((2R,3S,4R,5S)-2-(HYDROXYMETHYL)-5-((R)-3-HYDROXYTE
HETNAM   2 LP4 TRADECANAMIDO)-3-(PHOSPHONOOXY)TETRAHYDRO-2H-PYRAN-4-YL
HETNAM   3 LP4 ) 3-HYDROXYTETRADECANOATE
FORMUL      LP4    C34 H66 N1 O11 P1

RESIDUE   LP5    114
CONECT      O48    2 P45 HO48
CONECT      P45    4 O48  O46  O47  O1
CONECT      O46    2 P45 HO46
CONECT      O47    1 P45
CONECT      O1     2 P45  C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   C8   O7
CONECT      C8     4 C7   C16  H81  H82
CONECT      C16    4 C8   O44  C17  H16
CONECT      O44    2 C16 HO44
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      O7     1 C7
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   C28
CONECT      C28    3 O3   O42  C29
CONECT      O42    1 C28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  O43  C31  H30
CONECT      O43    2 C30 HO43
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40 H411 H412 H413
xxCONECT     HO48    1 O48
xxCONECT     HO46    1 O46
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H16    1 C16
CONECT     HO44    1 O44
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     HO43    1 O43
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    LP5            114
HETNAM     LP5 (R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-((R
HETNAM   2 LP5 )-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)TETRAHYDRO-
HETNAM   3 LP5 2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE
FORMUL      LP5    C34 H66 N1 O12 P1

RESIDUE   LPA     26
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   S6   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   S8   H81  H82
CONECT      S8     2 C8   S6
CONECT      S6     2 C6   S8
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    LPA             26
HETNAM     LPA LIPOIC ACID
FORMUL      LPA    C8 H14 O2 S2

RESIDUE   LPC     78
CONECT      C0A    4 N1  H0A1 H0A2 H0A3
CONECT      C0B    4 N1  H0B1 H0B2 H0B3
CONECT      C0C    4 N1  H0C1 H0C2 H0C3
CONECT      N1     4 C0A  C0B  C0C  C2
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   P5
CONECT      P5     4 O4   O5A  O5B  O6
CONECT      O5A    2 P5  HO5A
CONECT      O5B    1 P5
CONECT      O6     2 P5   C7
CONECT      C7     4 O6   C8   H71  H72
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   OQ2  H91  H92
CONECT      OQ1    1 CA
CONECT      OQ2    2 C9   CA
CONECT      CA     3 OQ1  OQ2  CB
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CE   CG   HF1  HF2
CONECT      CG     4 CF   CH   HG1  HG2
CONECT      CH     4 CG   CI   HH1  HH2
CONECT      CI     4 CH   CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     4 CK   CM   HL1  HL2
CONECT      CM     4 CL   CN   HM1  HM2
CONECT      CN     4 CM   HN1  HN2  HN3
CONECT     H0A1    1 C0A
CONECT     H0A2    1 C0A
CONECT     H0A3    1 C0A
CONECT     H0B1    1 C0B
CONECT     H0B2    1 C0B
CONECT     H0B3    1 C0B
CONECT     H0C1    1 C0C
CONECT     H0C2    1 C0C
CONECT     H0C3    1 C0C
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HO5A    1 O5A
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
END   
HET    LPC             78
HETNAM     LPC [1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONYLCHOLINE
FORMUL      LPC    C22 H47 N1 O7 P1 1+

RESIDUE   LPD     18
CONECT      O      1 C
CONECT      C      3 O    N2   CA
CONECT      N2     3 C   HN21 HN22
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   CD   H
CONECT      CD     4 N    CG   HD3  HD2
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    LPD             18
HETNAM     LPD L-PROLINAMIDE
FORMUL      LPD    C5 H10 N2 O1

RESIDUE   LPE     91
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   C11
CONECT      C2     4 C1   O2H  C3   H21
CONECT      O2H    2 C2  HO21
CONECT      C3     4 C2   O3   H31  H32
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      O3     2 C3   P
CONECT      P      4 O3   O31  O32  O33
CONECT      O31    1 P
CONECT      O32    2 P   HO31
CONECT      O33    2 P    C31
CONECT      C31    4 O33  C32 H311 H312
CONECT      C32    4 C31  N   H321 H322
CONECT      N      4 C32  C1N  C2N  C3N
CONECT      C1N    4 N   H1N1 H1N2 H1N3
CONECT      C2N    4 N   H2N1 H2N2 H2N3
CONECT      C3N    4 N   H3N1 H3N2 H3N3
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     HO21    1 O2H
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT     HO31    1 O32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H1N1    1 C1N
CONECT     H1N2    1 C1N
CONECT     H1N3    1 C1N
CONECT     H2N1    1 C2N
CONECT     H2N2    1 C2N
CONECT     H2N3    1 C2N
CONECT     H3N1    1 C3N
CONECT     H3N2    1 C3N
CONECT     H3N3    1 C3N
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    LPE             91
HETSYN     LPE LPC-ETHER
HETNAM     LPE 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      LPE    C26 H57 N1 O6 P1 1+

RESIDUE   LPF     49
CONECT      C1     4 F11  F12  F13  C2
CONECT      F11    1 C1
CONECT      F12    1 C1
CONECT      F13    1 C1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   CP1  H41  H42
CONECT      CP1    3 C4   CP2  CP6
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  CP4  HP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP4  CP6  HP5
CONECT      CP6    3 CP1  CP5  HP6
CONECT      N3     3 C3   CN1  HN3
CONECT      CN1    3 N3   ON1  CN2
CONECT      ON1    1 CN1
CONECT      CN2    4 CN1  NL1  CA1  HN2
CONECT      NL1    3 CN2  CL1  HL1
CONECT      CL1    3 NL1  OL1  CL2
CONECT      OL1    1 CL1
CONECT      CL2    4 CL1 HL21 HL22 HL23
CONECT      CA1    4 CN2  CA2 HA11 HA12
CONECT      CA2    4 CA1  CA3  CA4  HA2
CONECT      CA3    4 CA2 HA31 HA32 HA33
CONECT      CA4    4 CA2 HA41 HA42 HA43
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      HP6    1 CP6
CONECT      HN3    1 N3
CONECT      HN2    1 CN2
CONECT      HL1    1 NL1
CONECT     HL21    1 CL2
CONECT     HL22    1 CL2
CONECT     HL23    1 CL2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA43    1 CA4
END   
HET    LPF             49
HETNAM     LPF 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-B
HETNAM   2 LPF UTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROME
HETNAM   3 LPF THYL KETONE)
FORMUL      LPF    C18 H23 F3 N2 O3

RESIDUE   LPG     12
CONECT      CB     2 CA   CG
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    H2
CONECT      CA     4 CB   C    N    HCA
CONECT      CG     2 CB   HCG
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HCG    1 CG
END   
HET    LPG             12
HETSYN     LPG 2-AMINO-BUT-3-YNOIC ACID
HETNAM     LPG L-PROPARGYLGLYCINE
FORMUL      LPG    C4 H5 N1 O2

RESIDUE   LPL     44
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   CA1  HM1  HM2
CONECT      CA1    4 CM   CB1  C    HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD3  CD4  HG1
CONECT      CD3    4 CG1 HD31 HD32 HD33
CONECT      CD4    4 CG1 HD41 HD42 HD43
CONECT      C      3 CA1  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG1
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HXT    1 OXT
END   
HET    LPL             44
HETNAM     LPL LEU-HYDROXYETHYLENE-LEU
FORMUL      LPL    C13 H27 N1 O3

RESIDUE   LPM     29
CONECT      C1     3 O    N    C2
CONECT      O      1 C1
CONECT      N      3 C1   HN1  HN2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   S6   C7   H6
CONECT      S6     2 C6   HS6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   S8   H81  H82
CONECT      S8     2 C8   HS8
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HS6    1 S6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HS8    1 S8
END   
HET    LPM             29
HETNAM     LPM 6,8-DIMERCAPTO-OCTANOIC ACID AMIDE
FORMUL      LPM    C8 H17 N1 O1 S2

RESIDUE   LPP    113
CONECT      P1     4 O2   O3   O4   O5
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      O5     2 P1   C6
CONECT      C6     4 O5   C7  HC61 HC62
CONECT      C7     4 C6   C8   O9   HC7
CONECT      C8     4 C7   O27 HC81 HC82
CONECT      O9     2 C7   C11
CONECT      O27    2 C8   C29
CONECT      C11    3 O9   O10  C12
CONECT      O10    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      C29    3 O27  O28  C30
CONECT      O28    1 C29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
xxCONECT      HO2    1 O2
xxCONECT      HO4    1 O4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC7    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    LPP            113
HETSYN     LPP 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE; L-B,G-DIPALMITO
HETSYN   2 LPP YL-A-PHOSPHATIDIC ACID DISODIUM SALT; 3-SN-PHOSPHATIDIC
HETSYN   3 LPP  ACID; 1,2-DIPALMITOYLDISODIUM SALT
HETNAM     LPP 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXAD
HETNAM   2 LPP ECANOATE
FORMUL      LPP    C35 H69 O8 P1

RESIDUE   LPR     60
CONECT      O1     1 C1
CONECT      O2     2 C3   H2
CONECT      O3     1 C3
CONECT      O4     2 C9   H4
CONECT      O5     1 C9
CONECT      N1     3 C2   C4   H1
CONECT      N2     3 C1   C5   C8
CONECT      N3     3 C13 H3N1 H3N2
CONECT      C1     3 O1   N2   C2
CONECT      C2     4 N1   C1   C10  HA
CONECT      C3     3 O2   O3   C4
CONECT      C4     4 N1   C3   C14  HB
CONECT      C5     4 N2   C6   C9   H5
CONECT      C6     4 C5   C7   H6   H62
CONECT      C7     4 C6   C8   H7   H72
CONECT      C8     4 N2   C7  H8C1 H8C2
CONECT      C9     3 O4   O5   C5
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 N3   C12 H131 H132
CONECT      C14    4 C4   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      H2     1 O2
CONECT      H4     1 O4
CONECT      H1     1 N1
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT      HA     1 C2
CONECT      HB     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H72    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    LPR             60
HETSYN     LPR LISINOPRIL
HETNAM     LPR [N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE
FORMUL      LPR    C21 H31 N3 O5

RESIDUE   LPS     76
CONECT      OT2    2 C    HT2
CONECT      C      3 OT2  OT1  C12
CONECT      OT1    1 C
CONECT      C12    4 C    N    C11  H12
CONECT      N      3 C12  HN1  HN2
CONECT      C11    4 C12  O12 H111 H112
CONECT      O12    2 C11  P
CONECT      P      4 O12  O13  O14  O11
CONECT      O13    1 P
CONECT      O14    2 P    H14
CONECT      O11    2 P    C1
CONECT      C1     4 O11  C2   H11 H12A
CONECT      C2     4 C1   O21  C3   H2
CONECT      O21    2 C2   H21
CONECT      C3     4 C2   O31 H31A H32A
CONECT      O31    2 C3   C31
CONECT      C31    4 O31  O32  C32  H31
CONECT      O32    2 C31  H32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44 H451 H452 H453
CONECT      HT2    1 OT2
CONECT      H12    1 C12
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT      H14    1 O14
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H21    1 O21
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H31    1 C31
CONECT      H32    1 O32
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    LPS             76
HETSYN     LPS LYSOPHOSPHOTIDYLSERINE
HETNAM     LPS O-{HYDROXY[((2R)-2-HYDROXY-3-{[(1S)-1-HYDROXYPENTADECYL
HETNAM   2 LPS ]OXY}PROPYL)OXY]PHOSPHORYL}-L-SERINE
FORMUL      LPS    C21 H44 N1 O9 P1

RESIDUE   LPT     25
CONECT      C8     4 C7   C3   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C8   C4   N2   H3
CONECT      N2     4 C3   PT  HN21 HN22
CONECT      N1     4 PT  HN11 HN12 HN13
CONECT      PT     2 N2   N1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
END   
HET    LPT             25
HETNAM     LPT CIS-(AMMINE)(CYCLOHEXYLAMINE)PLATINUM(II) COMPLEX
FORMUL      LPT    C6 H16 N2 Pt1 2+

RESIDUE   LQQ     62
CONECT      O01    1 C02
CONECT      C02    3 O01  C01  C03
CONECT      C01    4 C02 H011 H012 H013
CONECT      C03    3 C02  C04  C15
CONECT      C04    3 C03  C05  C06
CONECT      C05    4 C04 H051 H052 H053
CONECT      C06    3 C04  C07  C09
CONECT      C07    3 C06  N01  H1
CONECT      N01    2 C07  C08
CONECT      C08    3 N01  N02  N04
CONECT      N02    2 C08  C09
CONECT      C09    3 C06  N02  N03
CONECT      N03    3 C09  C10  C15
CONECT      C10    4 N03  C11  C14  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C10  C13 H141 H142
CONECT      C15    3 C03  N03  O02
CONECT      O02    1 C15
CONECT      N04    3 C08  C16  H04
CONECT      C16    3 N04  N05  C20
CONECT      N05    2 C16  C17
CONECT      C17    3 N05  C18  H17
CONECT      C18    3 C17  C19  N06
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C16  C19  H20
CONECT      N06    3 C18  C21  C24
CONECT      C21    4 N06  C22 H211 H212
CONECT      C22    4 C21  N07 H221 H222
CONECT      N07    3 C22  C23  H07
CONECT      C23    4 N07  C24 H231 H232
CONECT      C24    4 N06  C23 H241 H242
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H053    1 C05
CONECT      H1     1 C07
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H04    1 N04
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H07    1 N07
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
END   
HET    LQQ             62
HETNAM     LQQ 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYR
HETNAM   2 LQQ IDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
FORMUL      LQQ    C24 H29 N7 O2

RESIDUE   LRB    116
CONECT      N2     3 RU   C3   C7
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    3 RU   C8   C12
CONECT      N14    3 RU   C15  C19
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C38
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 N14  C18  C20
CONECT      C20    3 C19  C21  N25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C39
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  N25  H24
CONECT      N25    3 RU   C20  C24
CONECT      N26    3 RU   C27  C31
CONECT      C27    3 N26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  H36
CONECT      N37    3 RU   C32  C36
CONECT      C38    4 C17 H383 H382 H381
CONECT      C39    4 C22  C40 H392 H391
CONECT      C40    4 C39  C41 H402 H401
CONECT      C41    4 C40  C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43  C45 H442 H441
CONECT      C45    4 C44  C46 H452 H451
CONECT      C46    4 C45  C48 H462 H461
CONECT      O47    1 C48
CONECT      C48    3 C46  O47  N49
CONECT      N49    3 C48  C53  H49
CONECT      C50    4 C51  C57  C58  H50
CONECT      C51    4 C50  C52 H512 H511
CONECT      C52    4 C51  C53  C59  H52
CONECT      C53    4 N49  C52  C54  H53
CONECT      C54    4 C53  C55  C58  H54
CONECT      C55    4 C54  C56 H552 H551
CONECT      C56    4 C55  C57  C59  H56
CONECT      C57    4 C50  C56 H572 H571
CONECT      C58    4 C50  C54 H582 H581
CONECT      C59    4 C52  C56 H592 H591
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H383    1 C38
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT      H49    1 N49
CONECT      H50    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT      H56    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT     H582    1 C58
CONECT     H581    1 C58
CONECT     H592    1 C59
CONECT     H591    1 C59
END   
HET    LRB            116
HETNAM     LRB LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-
HETNAM   2 LRB C9-ADAMANTANE RUTHENIUM (II)
FORMUL      LRB    C50 H57 N7 O1 Ru1 2+

RESIDUE   LRH     23
CONECT      C1     4 C2   O1  H1C1 H1C2
CONECT      C2     4 C1   C3   O2   O5
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   HA
CONECT      O4     2 C4   HB
CONECT      O5     2 C2   C5
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H1     1 O1
CONECT      H3     1 C3
CONECT      H2     1 O2
CONECT      H4     1 C4
CONECT      HA     1 O3
CONECT      H5     1 C5
CONECT      HB     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
END   
HET    LRH             23
HETNAM     LRH 6-DEOXY-BETA-L-FRUCTOFURANOSE
FORMUL      LRH    C6 H12 O5

RESIDUE   LRU     71
CONECT      N2     3 RU   C3   C7
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     4 N2   C6   C8   H77
CONECT      C8     4 C7   C9   N13  H88
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 RU   C8   C12
CONECT      N26    3 RU   C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 N26  C30  C32 H331
CONECT      C32    4 C31  C33  N37 H332
CONECT      C33    4 C32  C34 H33A H33B
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 RU   C32  C36
CONECT      CG     4 CD2  ND1  HG1  HG2
CONECT      CD2    4 CG   NE2 HD21 HD22
CONECT      ND1    3 RU   CG   CE1
CONECT      CE1    4 ND1  NE2 HE11 HE12
CONECT      NE2    3 CD2  CE1 HE21
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H77    1 C7
CONECT      H88    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C31
CONECT     H332    1 C32
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 NE2
END   
HET    LRU             71
HETNAM     LRU LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)
FORMUL      LRU    C23 H41 N6 Ru1 2+

RESIDUE   LS1     38
CONECT      N1     3 C2   C8   H1N
CONECT      C2     3 N1   C3   O11
CONECT      C3     3 C2   C9   C12
CONECT      C4     3 C5   C9   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O11    1 C2
CONECT      C12    3 C3   N17 H121
CONECT      N17    3 C12  C20 H17N
CONECT      C20    3 N17  C21  C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24  S30
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C20  C24 H251
CONECT      S30    4 C23  O31  O32  N33
CONECT      O31    1 S30
CONECT      O32    1 S30
CONECT      N33    3 S30  C35 H33N
CONECT      C35    4 N33 H351 H352 H353
CONECT      H1N    1 N1
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H121    1 C12
CONECT     H17N    1 N17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H33N    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    LS1             38
HETNAM     LS1 N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METH
HETNAM   2 LS1 YL]AMINO}BENZENESULFONAMIDE
FORMUL      LS1    C16 H15 N3 O3 S1

RESIDUE   LS2     42
CONECT      N1     3 C2   C8   H1N
CONECT      C2     3 N1   C3   O11
CONECT      C3     3 C2   C9   N12
CONECT      C4     3 C5   C9   S13
CONECT      C5     3 C4   C6   N15
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O11    1 C2
CONECT      N12    2 C3   N19
CONECT      S13    2 C4   C14
CONECT      C14    3 S13  N15 H141
CONECT      N15    2 C5   C14
CONECT      N19    3 N12  C21 H19N
CONECT      C21    3 N19  C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      C29    4 C24  S34 H291 H292
CONECT      S34    4 C29  O35  O36  N37
CONECT      O35    1 S34
CONECT      O36    1 S34
CONECT      N37    3 S34  C39 H37N
CONECT      C39    4 N37 H391 H392 H393
CONECT      H1N    1 N1
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H141    1 C14
CONECT     H19N    1 N19
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H37N    1 N37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    LS2             42
HETNAM     LS2 N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-
HETNAM   2 LS2 E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE
FORMUL      LS2    C17 H15 N5 O3 S2

RESIDUE   LS3     43
CONECT      O5     1 C6
CONECT      C6     3 O5   N7   C19
CONECT      N7     3 C6   C8   H7N
CONECT      C8     3 N7   C9   C18
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  O13  C16
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  N15 H141
CONECT      N15    2 C14  C16
CONECT      C16    3 C12  N15 H161
CONECT      C17    3 C11  C18 H171
CONECT      C18    3 C8   C17  C19
CONECT      C19    3 C6   C18  C20
CONECT      C20    3 C19  N21 H201
CONECT      N21    3 C20  C22 H21N
CONECT      C22    3 N21  C23  C32
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25  C30
CONECT      C25    4 C24  S26 H251 H252
CONECT      S26    4 C25  O27  O28  C29
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      C29    4 S26  C30 H291 H292
CONECT      C30    3 C24  C29  C31
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C22  C31 H321
CONECT      H7N    1 N7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H21N    1 N21
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H321    1 C32
END   
HET    LS3             43
HETNAM     LS3 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]ME
HETNAM   2 LS3 THYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE
FORMUL      LS3    C20 H15 N3 O4 S1

RESIDUE   LS4     41
CONECT      O5     1 C6
CONECT      C6     3 O5   N7   C14
CONECT      N7     3 C6   C8   H71
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C6   C13  C15
CONECT      C15    3 C14  N16 H151
CONECT      N16    3 C15  C17 H16N
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21  S23
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C17  C21 H221
CONECT      S23    4 C20  O24  O25  N26
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      N26    3 S23  C27 H26N
CONECT      C27    3 N26  S28  N31
CONECT      S28    2 C27  C29
CONECT      C29    3 S28  C30 H291
CONECT      C30    3 C29  N31 H301
CONECT      N31    2 C27  C30
CONECT      H71    1 N7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H151    1 C15
CONECT     H16N    1 N16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H26N    1 N26
CONECT     H291    1 C29
CONECT     H301    1 C30
END   
HET    LS4             41
HETNAM     LS4 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}
HETNAM   2 LS4 -N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE
FORMUL      LS4    C18 H14 N4 O3 S2

RESIDUE   LS5     40
CONECT      N1     3 C2   C8   H1N
CONECT      C2     3 N1   C3   O11
CONECT      C3     3 C2   C9   C12
CONECT      C4     3 C5   C9   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O11    1 C2
CONECT      C12    3 C3   N17 H121
CONECT      N17    3 C12  C20 H17N
CONECT      C20    3 N17  C21  C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24  S30
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C20  C24 H251
CONECT      S30    4 C23  O31  O32  N33
CONECT      O31    1 S30
CONECT      O32    1 S30
CONECT      N33    3 S30  C35 H33N
CONECT      C35    3 N33  N36  N37
CONECT      N36    2 C35 H36N
CONECT      N37    3 C35 H371 H372
CONECT      H1N    1 N1
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H121    1 C12
CONECT     H17N    1 N17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H33N    1 N33
CONECT     H36N    1 N36
CONECT     H371    1 N37
CONECT     H372    1 N37
END   
HET    LS5             40
HETNAM     LS5 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYL
HETNAM   2 LS5 ENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE
FORMUL      LS5    C16 H15 N5 O3 S1

RESIDUE   LSO     54
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   CE  HDC1 HDC2
CONECT      CE     4 CD   NZ  HEC1 HEC2
CONECT      NZ     2 CE   C4
CONECT      C4     3 NZ   C3   C5
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   H2
CONECT      O1     1 C1
CONECT      C5     4 C4   S6  H5C1 H5C2
CONECT      S6     4 C5   O6   O5   C7
CONECT      O6     1 S6
CONECT      O5     1 S6
CONECT      C7     4 S6   C8  H7C1 H7C2
CONECT      C8     3 C7   O7   C9
CONECT      O7     1 C8
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O3   O4
CONECT      O3     1 C11
CONECT      O4     2 C11  H4
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H2     1 O2
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H4     1 O4
CONECT      HXT    1 OXT
END   
HET    LSO             54
HETSYN     LSO 2-AMINO-6-[3-CARBOXY-2-OXO-BUTANE-1-SULFONYLMETHYL-PROP
HETSYN   2 LSO XLIDENEAMINO]-HEXANOIC ACID
HETNAM     LSO (Z)-N~6~-(3-CARBOXY-1-{[(4-CARBOXY-2-OXOBUTYL)SULFONYL]
HETNAM   2 LSO METHYL}PROPYLIDENE)-L-LYSINE
FORMUL      LSO    C16 H26 N2 O9 S1

RESIDUE   LSP     33
CONECT      N      4 C12  HN1  HN2  HN3
CONECT      C12    4 N    C11 H121 H122
CONECT      C11    4 C12  O13 H111 H112
CONECT      P      4 O12  O14  O11  O13
CONECT      O12    1 P
CONECT      O14    2 P    H14
CONECT      O11    2 P    C1
CONECT      O13    2 C11  P
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   O21  C3   H2
CONECT      O21    2 C2   H21
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      C31    3 O31  O32  C32
CONECT      O32    1 C31
CONECT      C32    4 C31 H321 H322 H323
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT      H14    1 O14
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H21    1 O21
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    LSP             33
HETSYN     LSP 1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
HETNAM     LSP (7S)-4,7-DIHYDROXY-10-OXO-3,5,9-TRIOXA-4-PHOSPHAUNDECAN
HETNAM   2 LSP -1-AMINIUM 4-OXIDE
FORMUL      LSP    C7 H17 N1 O7 P1 1+

RESIDUE   LTA     37
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      C      4 CA   O    C2   HC
CONECT      O      2 C    HO
CONECT      C2     4 C    C1   H21  H22
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C9
CONECT      C9     4 O2   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HC     1 C
CONECT      HO     1 O
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    LTA             37
HETSYN     LTA STATINE ANALOGUE
HETNAM     LTA 4,8-DIAMINO-3-HYDROXY-OCTANOIC ACID ETHYL ESTER
FORMUL      LTA    C10 H22 N2 O3

RESIDUE   LTL     26
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     4 C1   C6   O21  C22
CONECT      C6     4 C2   C7  HC61 HC62
CONECT      C7     4 C6   C10 HC71 HC72
CONECT      C10    3 C7   C13  O20
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O20    1 C10
CONECT      O21    2 C2   H21
CONECT      C22    4 C2  H221 H222 H223
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H21    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    LTL             26
HETNAM     LTL 6-HYDROXY-6-METHYL-HEPTAN-3-ONE
FORMUL      LTL    C8 H16 O2

RESIDUE   LTN     28
CONECT      NH3    3 CA  HH31 HH32
CONECT      CA     4 NH3  CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      C      3 CA   O    N
CONECT      O      1 C
CONECT      N      3 C    HN1  HN2
CONECT     HH31    1 NH3
CONECT     HH32    1 NH3
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HE3    1 CE3
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    LTN             28
HETNAM     LTN L-TRYPTOPHANAMIDE
FORMUL      LTN    C11 H13 N3 O1

RESIDUE   LTR     27
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    LTR             27
HETNAM     LTR L-TRYPTOPHAN
FORMUL      LTR    C11 H12 N2 O2

RESIDUE   LTT     26
CONECT      O1     1 C1
CONECT      C1     3 O1   N2   N1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N3   C5
CONECT      N3     3 C3  HN31 HN32
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   N1   H7
CONECT      N1     3 C1   C7   C4
CONECT      C4     4 N1   O3   C6   H4
CONECT      O3     2 C4   C2
CONECT      C2     4 O3   C8   O2   H2
CONECT      C8     4 C2   O4   H81  H82
CONECT      O4     2 C8   HO4
CONECT      O2     2 C2   C6
CONECT      C6     4 C4   O2   H61  H62
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    LTT             26
HETSYN     LTT (-)-L-2',3'-DIDEOXY-3'-OXACYTIDINE; TROXACITABINE; TROX
HETSYN   2 LTT ATYL
HETNAM     LTT 4-AMINO-1-[(2S,4S)-2-(HYDROXYMETHYL)-1,3-DIOXOLAN-4-YL]
HETNAM   2 LTT PYRIMIDIN-2(1H)-ONE
FORMUL      LTT    C8 H11 N3 O4

RESIDUE    LU      1
END   
HET    LU               1
HETSYN     LU  LU
HETNAM     LU  LUTETIUM (III) ION
FORMUL      LU     Lu1 3+

RESIDUE   LUM     28
CONECT      N1     3 C2   C10  HN1
CONECT      C2     3 N1   O2   N3
CONECT      C10    3 N1   C4A  N10
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C10  C4   N5
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   HC6
CONECT      C9A    3 C5A  C9   N10
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C9A  C8   HC9
CONECT      N10    2 C10  C9A
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HC6    1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      HC9    1 C9
END   
HET    LUM             28
HETSYN     LUM 7,8-DIMETHYLALLOXAZINE; 6,7-DIMETHYLALLOXAZINE
HETNAM     LUM LUMICHROME
FORMUL      LUM    C12 H10 N4 O2

RESIDUE   LUT     98
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C35  H15
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O3     2 C3   HO3
CONECT      C21    4 C22  C26  C36  C37
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C38
CONECT      C26    4 C21  C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C39
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C40
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C15  C34  H35
CONECT      C36    4 C21 H361 H362 H363
CONECT      C37    4 C21 H371 H372 H373
CONECT      C38    4 C25 H381 H382 H383
CONECT      C39    4 C29 H391 H392 H393
CONECT      C40    4 C33 H401 H402 H403
CONECT      O23    2 C23  H1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO3    1 O3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H1     1 O23
END   
HET    LUT             98
HETSYN     LUT (3R,3'R)-BETA,BETA-CAROTENE-3,3'-DIOL, LUTEIN
HETNAM     LUT (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTEN
HETNAM   2 LUT E-3,3'-DIOL
FORMUL      LUT    C40 H56 O2

RESIDUE   LUX    114
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10  C19  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C20  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C35 H151 H152
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182  H18
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O3     2 C3   HA
CONECT      C21    4 C22  C26  C36  C37
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26  C38
CONECT      C26    4 C21  C25  C27  H26
CONECT      C27    4 C26  C28  H27 H271
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C39  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34  C40  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C15  C34 H351 H352
CONECT      C36    4 C21 H361 H362 H363
CONECT      C37    4 C21 H371 H372 H373
CONECT      C38    4 C25 H381 H382 H383
CONECT      C39    4 C29 H391 H392 H393
CONECT      C40    4 C33 H401 H402 H403
CONECT      O23    2 C23  HB
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HA     1 O3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HB     1 O23
END   
HET    LUX            114
HETNAM     LUX (3R,3'R,6'S,9R,9'R,13R,13'S)-4',5'-DIDEHYDRO-5',6',7',8
HETNAM   2 LUX ',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-OCTADE
HETNAM   3 LUX CAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
FORMUL      LUX    C40 H72 O2

RESIDUE   LVA     68
CONECT      O1     2 C10  HO1
CONECT      O2     2 C13  HO2
CONECT      O3     1 C10
CONECT      O8     2 C7   HO8
CONECT      O4     2 C15  C24
CONECT      C5     3 C6   C8   H5
CONECT      C6     3 C5   C9   C14
CONECT      C7     4 O8   C16  C17  H7
CONECT      C8     3 C5   C11  H8
CONECT      C9     4 C6   C12  C15  H9
CONECT      C10    3 O1   O3   C21
CONECT      C11    4 C8   C12  C20  H11
CONECT      C12    4 C9   C11  C18  H12
CONECT      C13    4 O2   C17  C21  H13
CONECT      C14    3 C6   C22  H14
CONECT      C15    4 O4   C9   C19  H15
CONECT      C16    4 C7   C18 H161 H162
CONECT      C17    4 C7   C13 H171 H172
CONECT      C18    4 C12  C16 H181 H182
CONECT      C19    4 C15  C22 H191 H192
CONECT      C20    4 C11 H201 H202 H203
CONECT      C21    4 C10  C13 H211 H212
CONECT      C22    4 C14  C19  C23  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 O4   C25  O26
CONECT      C25    4 C24  C27  C28  H25
CONECT      O26    1 C24
CONECT      C27    4 C25  C29 H271 H272
CONECT      C28    4 C25 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO8    1 O8
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    LVA             68
HETNAM     LVA (3R,5R)-7-((1R,2R,6S,8R,8AS)-2,6-DIMETHYL-8-{[(2R)-2-ME
HETNAM   2 LVA THYLBUTANOYL]OXY}-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL
HETNAM   3 LVA )-3,5-DIHYDROXYHEPTANOIC ACID
FORMUL      LVA    C24 H38 O6

RESIDUE   LVG     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     3 CA   CG1  HB
CONECT      OXT    2 C    HXT
CONECT      CG1    3 CB  HG11 HG12
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HXT    1 OXT
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
END   
HET    LVG             14
HETSYN     LVG (2S)-2-AMINO-3-BUTENOIC ACID, (2S)-2-AMINOBUT-3-ENOIC A
HETSYN   2 LVG CID
HETNAM     LVG L-VINYLGLYCINE
FORMUL      LVG    C4 H7 N1 O2

RESIDUE   LVS     85
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CG1    4 CB1  CD1  CD2  HG1
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      C1     3 O1   CA1  N2
CONECT      O1     1 C1
CONECT      N1     3 CA1  C3   HN1
CONECT      CA1    4 CB1  C1   N1   HA1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3  CD4  HG2
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CD4    4 CG2 HD41 HD42 HD43
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CS   CB3  HA3
CONECT      CS     3 CA3  C2'  HCS
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CB3  CD5  CD6  HG3
CONECT      CD5    4 CG3 HD51 HD52 HD53
CONECT      CD6    4 CG3 HD61 HD62 HD63
CONECT      C1'    4 S   H1'1 H1'2 H1'3
CONECT      S      4 C1'  O1'  O2'  C2'
CONECT      O1'    1 S
CONECT      O2'    1 S
CONECT      C2'    3 CS   S    H2'
CONECT      C3     3 N1   C4   O6
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   N4
CONECT      C8     3 C7   C9   O5
CONECT      C9     3 C8   C10  I
CONECT      C10    3 C5   C9   H10
CONECT      N4     3 C7   O3   O4
CONECT      O3     1 N4
CONECT      O4     1 N4
CONECT      O5     2 C8   HO5
CONECT      O6     1 C3
CONECT      I      1 C9
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN1    1 N1
CONECT      HA1    1 CA1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HCS    1 CS
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT      HG3    1 CG3
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD53    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT     HD63    1 CD6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT      H2'    1 C2'
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC6    1 C6
CONECT      H10    1 C10
CONECT      HO5    1 O5
END   
HET    LVS             85
HETNAM     LVS 4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL-
HETNAM   2 LVS VINYLSULFONE
FORMUL      LVS    C28 H43 I1 N4 O8 S1

RESIDUE   LX1     26
CONECT      O8     2 P    HO8
CONECT      P      4 O8   O6   O7   O5
CONECT      O6     1 P
CONECT      O7     2 P    HO7
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   H11  H12  H13
xxCONECT      HO8    1 O8
xxCONECT      HO7    1 O7
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    LX1             26
HETNAM     LX1 L-XYLULOSE 5-PHOSPHATE
FORMUL      LX1    C5 H13 O7 P1

RESIDUE   LXC     20
CONECT      C5     4 O5   C4  H5C1 H5C2
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HA
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HB
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HC
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HD
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H1     1 C1
CONECT      HA     1 O1
CONECT      H2     1 C2
CONECT      HB     1 O2
CONECT      H3     1 C3
CONECT      HC     1 O3
CONECT      H4     1 C4
CONECT      HD     1 O4
END   
HET    LXC             20
HETSYN     LXC L-XYLOSE (CYCLIC FORM)
HETNAM     LXC BETA-L-XYLOPYRANOSE
FORMUL      LXC    C5 H10 O5

RESIDUE   LXP     27
CONECT      O8     2 P    HO8
CONECT      P      4 O8   O6   O7   O5
CONECT      O6     1 P
CONECT      O7     2 P    HO7
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
xxCONECT      HO8    1 O8
xxCONECT      HO7    1 O7
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
END   
HET    LXP             27
HETNAM     LXP L-XYLITOL 5-PHOSPHATE
FORMUL      LXP    C5 H13 O8 P1

RESIDUE   LY1     24
CONECT      C1     4 N1   C8A HC11 HC12
CONECT      N1     3 C1   C2  HN11
CONECT      C2     4 N1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C4A HC41 HC42
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6  HC51
CONECT      C6     3 C5   C7  HC61
CONECT      C7     3 C6   C8   CL1
CONECT      C8     3 C7   C8A  CL2
CONECT      C8A    3 C1   C4A  C8
CONECT      CL1    1 C7
CONECT      CL2    1 C8
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HN11    1 N1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC61    1 C6
END   
HET    LY1             24
HETNAM     LY1 8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPINE
FORMUL      LY1    C10 H11 Cl2 N1

RESIDUE   LY2     40
CONECT      N14    3 C15  C19  C11
CONECT      C15    4 N14  C16 H151 H152
CONECT      C19    4 N14  C18 H191 H192
CONECT      C11    3 N14  O12  C10
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    4 C19  O17 H181 H182
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C6     3 C1   C5   HC6
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C9     3 C3   C10  O13
CONECT      C5     3 C6   C4   C20
CONECT      O12    2 C11  C4
CONECT      C20    3 C5   C25  C21
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C24  C22  H23
CONECT      C10    3 C11  C9   H10
CONECT      O13    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H10    1 C10
END   
HET    LY2             40
HETSYN     LY2 2-(4-MORPHOLINYL)-8-PHENYL-4H-1-BENZOPYRAN-4-ONE
HETNAM     LY2 2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE
FORMUL      LY2    C19 H17 N1 O3

RESIDUE   LY3     54
CONECT      N1     3 C1   C4   HN1
CONECT      C1     3 N1   N2   N4
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   C3   N3
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 N1   C3   O1
CONECT      N3     3 C2   C5   HN3
CONECT      C5     3 N3   C6   HC5
CONECT      C6     3 C3   C5   C7
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C12  N5   O4
CONECT      O1     1 C4
CONECT      N4     3 C1  HN41 HN42
CONECT      C16    4 C17  C18  N5   H16
CONECT      C17    4 C16  C19 H171 H172
CONECT      C18    3 C16  O2   O3
CONECT      O2     1 C18
CONECT      O3     2 C18  HO3
CONECT      N5     3 C15  C16  HN5
CONECT      O4     1 C15
CONECT      C19    4 C17  C20 H191 H192
CONECT      C20    3 C19  N6   N9
CONECT      N6     2 C20  N7
CONECT      N7     3 N6   N8   HN7
CONECT      N8     2 N7   N9
CONECT      N9     2 C20  N8
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HC5    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
CONECT      HN5    1 N5
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN7    1 N7
END   
HET    LY3             54
HETSYN     LY3 LY341770
HETNAM     LY3 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR
HETNAM   2 LY3 IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)-
HETNAM   3 LY3 BUTYRIC ACID
FORMUL      LY3    C20 H21 N9 O4

RESIDUE   LY4     63
CONECT      CBD    4 CBB  CBF HBD1 HBD2
CONECT      CBB    4 CBD  NAW HBB1 HBB2
CONECT      NAW    3 CBB  CAV  CAX
CONECT      CAV    3 NAW  CAM  HAV
CONECT      CAX    3 NAW  CAY  CAN
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CAP  HAZ
CONECT      CAP    3 CAZ  CAO  HAP
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAX  CAO  CAM
CONECT      CAM    3 CAV  CAN  CAH
CONECT      CAH    3 CAM  CAE  CAG
CONECT      CAE    3 CAH  OAF  NAD
CONECT      OAF    1 CAE
CONECT      NAD    3 CAE  CAC  HAD
CONECT      CAC    3 NAD  OAB  CAG
CONECT      OAB    1 CAC
CONECT      CAG    3 CAH  CAC  CAL
CONECT      CAL    3 CAG  CAU  CAK
CONECT      CAU    3 CAL  NAT  HAU
CONECT      CAK    3 CAL  CAJ  CAS
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAJ  CAQ  HAI
CONECT      CAQ    3 CAI  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAK  CAR  NAT
CONECT      NAT    3 CAU  CAS  CBA
CONECT      CBA    4 NAT  CBC HBA1 HBA2
CONECT      CBC    4 CBA  OBE HBC1 HBC2
CONECT      OBE    2 CBC  CBF
CONECT      CBF    4 CBD  OBE  CBG  HBF
CONECT      CBG    4 CBF  NBH HBG1 HBG2
CONECT      NBH    3 CBG  CBI  CBJ
CONECT      CBI    4 NBH HBI1 HBI2 HBI3
CONECT      CBJ    4 NBH HBJ1 HBJ2 HBJ3
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAV    1 CAV
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAD    1 NAD
CONECT      HAU    1 CAU
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HBF    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBI3    1 CBI
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     HBJ3    1 CBJ
END   
HET    LY4             63
HETSYN     LY4 LY333531
HETNAM     LY4 (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,
HETNAM   2 LY4 18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4,
HETNAM   3 LY4 13]OXADIAZACYCLOHEXADECINE-18,20-DIONE
FORMUL      LY4    C28 H28 N4 O3

RESIDUE   LYA     52
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   C20
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C7     4 C1   C8  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   N11  H10
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  C13  N18
CONECT      C13    3 C9   C12  C14
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    2 C14  C17
CONECT      C17    3 N16  N18  N19
CONECT      N18    3 C12  C17  H18
CONECT      N19    3 C17 H191 H192
CONECT      C20    3 C4   O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H22
CONECT      C23    4 N22  C24  C29  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  H28
CONECT      C29    3 C23  O30  O31
CONECT      O30    1 C29
CONECT      O31    2 C29  H31
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
xxCONECT      H28    1 O28
xxCONECT      H31    1 O31
END   
HET    LYA             52
HETSYN     LYA LY231514
HETNAM     LYA 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR
HETNAM   2 LYA IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID
FORMUL      LYA    C20 H21 N5 O6

RESIDUE   LYB    100
CONECT      N1     3 C1   C5   HN1
CONECT      C1     3 N1   N2   N4
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 N1   C4   O1
CONECT      N3     3 C3   C6   HN3
CONECT      C6     3 N3   C7   HC6
CONECT      C7     3 C4   C6   C8
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C13  N5   O5
CONECT      O1     1 C5
CONECT      N4     3 C1  HN41 HN42
CONECT      C17    4 C18  C21  N5   H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  O2   N7
CONECT      C21    3 C17  O3   O4
CONECT      O2     1 C20
CONECT      O3     1 C21
CONECT      O4     2 C21  HO4
CONECT      N5     3 C16  C17  HN5
CONECT      O5     1 C16
CONECT      C22    4 C23  C26  N6   H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  O6   N8
CONECT      C26    3 C22  O8   O9
CONECT      O6     1 C25
CONECT      N8     3 C25  C32  HN8
CONECT      O8     2 C26  HO8
CONECT      O9     1 C26
CONECT      C27    4 C28  C31  N7   H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    3 C29  O10  N6
CONECT      C31    3 C27  O11  O12
CONECT      O10    1 C30
CONECT      N6     3 C22  C30  HN6
CONECT      O11    1 C31
CONECT      O12    2 C31  HO2
CONECT      N7     3 C20  C27  HN7
CONECT      O7     1 C35
CONECT      O13    2 C35  HO3
CONECT      O14    2 C36  HO5
CONECT      O15    1 C36
CONECT      C32    4 N8   C33  C36  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    3 O7   O13  C34
CONECT      C36    3 O14  O15  C32
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HC6    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO4    1 O4
CONECT      HN5    1 N5
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN8    1 N8
CONECT      HO8    1 O8
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN6    1 N6
xxCONECT      HO2    1 O12
CONECT      HN7    1 N7
CONECT      HO3    1 O13
CONECT      HO5    1 O14
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    LYB            100
HETSYN     LYB LY231514 TETRA GLU
HETNAM     LYB 2-{4-[4-(4-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[
HETNAM   2 LYB 2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-CARBOXY-BU
HETNAM   3 LYB TYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO}-PENTANEDIOIC ACID
FORMUL      LYB    C35 H42 N8 O15

RESIDUE   LYC     96
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     3 C2   C5   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C50  H21
CONECT      C50    3 C21  C51  H50
CONECT      C51    3 C50  C52  C53
CONECT      C52    4 C51 H521 H522 H523
CONECT      C53    3 C51  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  C58
CONECT      C57    4 C56 H571 H572 H573
CONECT      C58    3 C56  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C60  C62  C63
CONECT      C62    4 C61 H621 H622 H623
CONECT      C63    4 C61  C64 H631 H632
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  C68
CONECT      C67    4 C66 H671 H672 H673
CONECT      C68    4 C66 H681 H682 H683
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H50    1 C50
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT      H65    1 C65
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H683    1 C68
END   
HET    LYC             96
HETNAM     LYC LYCOPENE
FORMUL      LYC    C40 H56

RESIDUE   LYD     52
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C4'    3 C5'  C3'  C8
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    3 C2'  C6'  C9
CONECT      C6'    3 C5'  C1'  H6'
CONECT      C9     3 C1'  O9   N
CONECT      O9     1 C9
CONECT      N      3 C9   CA   HN
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG1  CG2  HCB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C8     4 C4'  C7  HC81 HC82
CONECT      C7     4 C8   C5  HC71 HC72
CONECT      C5     3 C7   C6   C4A
CONECT      C      3 CA   OX1  OX2
CONECT      OX1    1 C
CONECT      OX2    2 C    HX2
CONECT      C6     3 C5   N7   HC6
CONECT      N7     3 C6   C7A  HN7
CONECT      C7A    3 N7   C4A  N1
CONECT      C4A    3 C5   C7A  C4
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   N2
CONECT      N1     2 C7A  C2
CONECT      N2     3 C2  HN21 HN22
CONECT      H5'    1 C5'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      HN     1 N
CONECT      HCA    1 CA
CONECT      HCB    1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HX2    1 OX2
CONECT      HC6    1 C6
CONECT      HN7    1 N7
CONECT      HN3    1 N3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    LYD             52
HETSYN     LYD LY338529
HETNAM     LYD 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR
HETNAM   2 LYD IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID
FORMUL      LYD    C20 H23 N5 O4

RESIDUE   LYL     23
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   O6
CONECT      C3     3 C1   C7   HC3
CONECT      C4     4 C1   C13 HC41 HC42
CONECT      C5     3 C2   C15  C8
CONECT      C15    4 C5  H151 H152 H153
CONECT      O6     2 C2   HO6
CONECT      C7     3 C3   C8   HC7
CONECT      C8     3 C5   C7   HC8
CONECT      C13    3 C4   C14  H13
CONECT      C14    3 C13 H141 H142
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HO6    1 O6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    LYL             23
HETNAM     LYL 2-ALLYL-6-METHYL-PHENOL
FORMUL      LYL    C10 H12 O1

RESIDUE   LYM     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    LYM             26
HETNAM     LYM DEOXY-METHYL-LYSINE
FORMUL      LYM    C7 H16 N2 O1

RESIDUE   LYN     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      C      3 CA   O    NT
CONECT      O      1 C
CONECT      NT     3 C   HNT1 HNT2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
END   
HET    LYN             26
HETNAM     LYN 2,6-DIAMINO-HEXANOIC ACID AMIDE
FORMUL      LYN    C6 H16 N3 O1 1+

RESIDUE   LYP     36
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   CE  HDC1 HDC2
CONECT      CE     4 CD   NZ  HEC1 HEC2
CONECT      NZ     3 CE   CM   CCD
CONECT      CM     4 NZ  HMC1 HMC2 HMC3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CCA    4 CCC HCA1 HCA2 HCA3
CONECT      CCC    4 CCA  CCD HCC1 HCC2
CONECT      CCD    4 NZ   CCC HCD1 HCD2
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT     HCD1    1 CCD
CONECT     HCD2    1 CCD
CONECT      HOT    1 OXT
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HCA3    1 CCA
CONECT     HCC1    1 CCC
CONECT     HCC2    1 CCC
END   
HET    LYP             36
HETNAM     LYP N~6~-METHYL-N~6~-PROPYL-L-LYSINE
FORMUL      LYP    C10 H22 N2 O2

RESIDUE   LYS     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      HXT    1 OXT
END   
HET    LYS             25
HETNAM     LYS LYSINE
FORMUL      LYS    C6 H15 N2 O2 1+

RESIDUE   LYT     16
CONECT      C1     4 N    C2   H11  H12
CONECT      N      3 C1   HN1  HN2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    LYT             16
HETNAM     LYT BUTYLAMINE
FORMUL      LYT    C4 H11 N1

RESIDUE   LYW     21
CONECT      C1     4 N    C    C2   H1
CONECT      N      3 C1   HN1  HN2
CONECT      C      3 C1   O    H
CONECT      O      1 C
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      H1     1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H      1 C
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    LYW             21
HETNAM     LYW 1-AMINO-1-CARBONYL PENTANE
FORMUL      LYW    C6 H13 N1 O1

RESIDUE   LYX    114
CONECT      O1     1 P2
CONECT      P2     4 O1   O3   O38  O39
CONECT      O3     2 P2   P4
CONECT      P4     4 O3   O5   O36  O37
CONECT      O5     2 P4   C6
CONECT      C6     4 O5   C7   H61  H62
CONECT      C7     4 C6   C8   C9   C10
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C7   O11  C12  H10
CONECT      O11    2 C10  H11
CONECT      C12    3 C10  N13  O35
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  N17  O34
CONECT      N17    3 C16  C18  H17
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  S20 H191 H192
CONECT      S20    2 C19  C21
CONECT      C21    4 S20  C22  C23 H211
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    3 C21  NZ   O33
CONECT      NZ     3 C23  CE   HZ
CONECT      CE     4 NZ   CD   HE3  HE2
CONECT      CD     4 CE   CG   HD3  HD2
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O33    1 C23
CONECT      O34    1 C16
CONECT      O35    1 C12
CONECT      O36    1 P4
CONECT      O37    2 P4   H37
CONECT      O38    2 P2   H38
CONECT      O39    2 P2   C40
CONECT      C40    4 O39  C41 H401 H402
CONECT      C41    4 C40  C42  O61  H41
CONECT      C42    4 C41  O43  C48  H42
CONECT      O43    2 C42  P44
CONECT      P44    4 O43  O45  O46  O47
CONECT      O45    1 P44
CONECT      O46    2 P44  H46
CONECT      O47    2 P44  H47
CONECT      C48    4 C42  O49  C50  H48
CONECT      O49    2 C48  H49
CONECT      C50    4 C48  N51  O61  H50
CONECT      N51    3 C50  C52  C55
CONECT      C52    3 N51  N53  H52
CONECT      N53    2 C52  C54
CONECT      C54    3 N53  C55  C59
CONECT      C55    3 N51  C54  N56
CONECT      N56    2 C55  C57
CONECT      C57    3 N56  N58  H57
CONECT      N58    2 C57  C59
CONECT      C59    3 C54  N58  N60
CONECT      N60    3 C59 H601 H602
CONECT      O61    2 C41  C50
CONECT      OXT    2 C    HXT
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HZ     1 NZ
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
xxCONECT      H37    1 O37
xxCONECT      H38    1 O38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
xxCONECT      H46    1 O46
xxCONECT      H47    1 O47
CONECT      H48    1 C48
CONECT      H49    1 O49
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H57    1 C57
CONECT     H601    1 N60
CONECT     H602    1 N60
CONECT      HXT    1 OXT
END   
HET    LYX            114
HETNAM     LYX N''-(2-COENZYME A)-PROPANOYL-LYSINE
FORMUL      LYX    C30 H52 N9 O19 P3 S1

RESIDUE   LYZ     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   OH   HD
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      OH     2 CD   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD     1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    LYZ             25
HETNAM     LYZ 5-HYDROXYLYSINE
FORMUL      LYZ    C6 H14 N2 O3

RESIDUE   M0E    215
CONECT      ODF    2 CDG  C31
CONECT      CDG    4 ODF  CDH  CDK  HDG
CONECT      CDH    3 CDG  ODI  ODJ
CONECT      ODI    1 CDH
CONECT      ODJ    2 CDH HODJ
CONECT      CDK    4 CDG  OBF HDK1 HDK2
CONECT      OBF    2 CDK  PBI
CONECT      PBI    4 OBF  OBB  OAZ  OBG
CONECT      OBB    2 PBI HOBB
CONECT      OAZ    1 PBI
CONECT      OBG    2 PBI  CAX
CONECT      CAX    4 OBG  OBE  CAR  HAX
CONECT      OBE    2 CAX  CAQ
CONECT      CAQ    4 OBE  CAW  CAO  HAQ
CONECT      CAW    3 CAQ  OBD  NAU
CONECT      OBD    1 CAW
CONECT      NAU    3 CAW HAU1 HAU2
CONECT      CAO    4 CAQ  OBA  CAS  CAP
CONECT      OBA    2 CAO HOBA
CONECT      CAS    4 CAO HAS1 HAS2 HAS3
CONECT      CAP    4 CAO  OBH  CAR  HAP
CONECT      OBH    2 CAP  CAV
CONECT      CAV    3 OBH  OBC  NAT
CONECT      OBC    1 CAV
CONECT      NAT    3 CAV HAT1 HAT2
CONECT      CAR    4 CAX  CAP  O1   HAR
CONECT      O1     2 CAR  C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      N2     3 C2   CAG  HN2
CONECT      CAG    3 N2   CAH  OAN
CONECT      CAH    4 CAG HAH1 HAH2 HAH3
CONECT      OAN    1 CAG
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   CBJ
CONECT      CBJ    4 O6   OBS  CBK  HBJ
CONECT      OBS    2 CBJ  CBN
CONECT      CBN    4 OBS  CBO  CBM  HBN
CONECT      CBO    4 CBN  OBT HBO1 HBO2
CONECT      OBT    2 CBO HOBT
CONECT      CBM    4 CBN  OBR  CBL  HBM
CONECT      OBR    2 CBM HOBR
CONECT      CBL    4 CBM  OBQ  CBK  HBL
CONECT      OBQ    2 CBL HOBQ
CONECT      CBK    4 CBJ  CBL  OBP  HBK
CONECT      OBP    2 CBK HOBP
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   CBU
CONECT      CBU    4 O4   CBV  OCF  HBU
CONECT      CBV    4 CBU  CBW  NCC  HBV
CONECT      CBW    4 CBV  OCD  CBX  HBW
CONECT      OCD    2 CBW HOCD
CONECT      NCC    3 CBV  CCA HNCC
CONECT      CCA    3 NCC  CCB  OCG
CONECT      CCB    4 CCA HCB1 HCB2 HCB3
CONECT      OCG    1 CCA
CONECT      OCF    2 CBU  CBY
CONECT      CBY    4 OCF  CBZ  CBX  HBY
CONECT      CBZ    4 CBY HBZ1 HBZ2 HBZ3
CONECT      CBX    4 CBW  CBY  OCE  HBX
CONECT      OCE    2 CBX  CCH
CONECT      CCH    4 OCE  OCP  CCI  HCH
CONECT      OCP    2 CCH  CCL
CONECT      CCI    4 CCH  OCN  CCJ  HCI
CONECT      OCN    2 CCI HOCN
CONECT      CCJ    4 CCI  OCO  CCK  HCJ
CONECT      OCO    2 CCJ HOCO
CONECT      CCK    4 CCJ  OCR  CCL  HCK
CONECT      OCR    2 CCK HOCR
CONECT      CCL    4 OCP  CCK  CCM  HCL
CONECT      CCM    3 CCL  OCQ  NCS
CONECT      OCQ    1 CCM
CONECT      NCS    3 CCM  CCT HNCS
CONECT      CCT    3 NCS  CCU  CCY
CONECT      CCU    3 CCT  OCV  CCW
CONECT      OCV    1 CCU
CONECT      CCW    3 CCU  CCX  HCW
CONECT      CCX    3 CCW  CCY  HCX
CONECT      CCY    3 CCT  CCX  OCZ
CONECT      OCZ    2 CCY HOCZ
CONECT      C31    4 ODF  C32  H11  H21
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33  H41  H42  H43
CONECT      C35    4 C33  C36  H51  H52
CONECT      C36    4 C35  C7  H361 H362
CONECT      C7     3 C36  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10  C11  C12
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14 H151 H152
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      HDG    1 CDG
xxCONECT     HODJ    1 ODJ
CONECT     HDK1    1 CDK
CONECT     HDK2    1 CDK
xxCONECT     HOBB    1 OBB
CONECT      HAX    1 CAX
CONECT      HAQ    1 CAQ
CONECT     HAU1    1 NAU
CONECT     HAU2    1 NAU
CONECT     HOBA    1 OBA
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT      HAP    1 CAP
CONECT     HAT1    1 NAT
CONECT     HAT2    1 NAT
CONECT      HAR    1 CAR
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HN2    1 N2
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HBJ    1 CBJ
CONECT      HBN    1 CBN
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HOBT    1 OBT
CONECT      HBM    1 CBM
CONECT     HOBR    1 OBR
CONECT      HBL    1 CBL
CONECT     HOBQ    1 OBQ
CONECT      HBK    1 CBK
CONECT     HOBP    1 OBP
CONECT      H4     1 C4
CONECT      HBU    1 CBU
CONECT      HBV    1 CBV
CONECT      HBW    1 CBW
CONECT     HOCD    1 OCD
CONECT     HNCC    1 NCC
CONECT     HCB1    1 CCB
CONECT     HCB2    1 CCB
CONECT     HCB3    1 CCB
CONECT      HBY    1 CBY
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HBZ3    1 CBZ
CONECT      HBX    1 CBX
CONECT      HCH    1 CCH
CONECT      HCI    1 CCI
CONECT     HOCN    1 OCN
CONECT      HCJ    1 CCJ
CONECT     HOCO    1 OCO
CONECT      HCK    1 CCK
CONECT     HOCR    1 OCR
CONECT      HCL    1 CCL
CONECT     HNCS    1 NCS
CONECT      HCW    1 CCW
CONECT      HCX    1 CCX
CONECT     HOCZ    1 OCZ
CONECT      H11    1 C31
CONECT      H32    1 C32
CONECT      H41    1 C34
CONECT      H42    1 C34
CONECT      H43    1 C34
CONECT      H51    1 C35
CONECT      H52    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H21    1 C31
END   
HET    M0E            215
HETSYN     M0E MOENOMYCIN
HETNAM     M0E MOENOMYCIN
FORMUL      M0E    C69 H106 N5 O34 P1

RESIDUE   M0N     32
CONECT      O      2 C9   HO
CONECT      C9     4 O    C8   P1   P2
CONECT      C8     4 C9   C2   H81  H82
CONECT      C2     3 C8   C1   N2
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C1   C7
CONECT      C7     3 N1   C6   N2
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N2   H3
CONECT      N2     3 C2   C7   C3
CONECT      P1     4 C9   O2   O3   O1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O1     2 P1   HO1
CONECT      P2     4 C9   O5   O6   O4
CONECT      O5     2 P2   HO5
CONECT      O6     1 P2
CONECT      O4     2 P2   HO4
CONECT      HO     1 O
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
xxCONECT      HO2    1 O2
xxCONECT      HO1    1 O1
xxCONECT      HO5    1 O5
xxCONECT      HO4    1 O4
END   
HET    M0N             32
HETSYN     M0N MINODRONATE; 1-HYDROXY-2-(5,6,7,8-TETRAHYDROIMIDAZO[1,2
HETSYN   2 M0N -A]PYRIDIN-3-YL)ETHANE-1,1-DIYLDIPHOSPONIC ACID; (1-HYD
HETSYN   3 M0N ROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YL-ETHYLIDENE)-1,1-BISPH
HETSYN   4 M0N OSPHONIC ACID
HETNAM     M0N (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL)
HETNAM   2 M0N BIS(PHOSPHONIC ACID)
FORMUL      M0N    C9 H12 N2 O7 P2

RESIDUE   M1A     19
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     3 C6   C2   CN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CN1    4 N1   H11  H12  H13
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H11    1 CN1
CONECT      H12    1 CN1
CONECT      H13    1 CN1
END   
HET    M1A             19
HETNAM     M1A 6-AMINO-1-METHYLPURINE
FORMUL      M1A    C6 H8 N5 1+

RESIDUE   M1C     36
CONECT      C13    4 C12  C11 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C13  C12  N10  H11
CONECT      N3     3 C2  HN31 HN32
CONECT      C2     4 N3   C1   C4   H2
CONECT      C1     4 C2   C9   O8   O14
CONECT      C9     4 C1   N10  H91  H92
CONECT      N10    3 C11  C9   H10
CONECT      O8     2 C1   HO8
CONECT      O14    2 C1   H14
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H2     1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      HO8    1 O8
CONECT      H14    1 O14
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    M1C             36
HETNAM     M1C (3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL
FORMUL      M1C    C10 H22 N2 O2

RESIDUE   M1G     40
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     2 C2   C6A
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C6A    3 N2   C7A  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 N1   C7A  H8A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
END   
HET    M1G             40
HETNAM     M1G 3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYRIDO[5,6-A]-PURINE-1
HETNAM   2 M1G 0-ONE-5'-MONOPHOSPHATE
FORMUL      M1G    C13 H14 N5 O7 P1

RESIDUE   M1L     66
CONECT      C1     4 C6   C8   H11  H12
CONECT      C2     3 C3   C7   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C2   C6   C16
CONECT      C8     4 C1   N1   H81  H82
CONECT      N1     3 C8   C10  C13
CONECT      C10    4 C5   N1  H101 H102
CONECT      N2     3 C4   C11  HN2
CONECT      C11    3 N2   O1   C12
CONECT      O1     1 C11
CONECT      C12    3 C3   C11  N3
CONECT      N3     2 C12  O4
CONECT      C13    4 N1  H131 H132 H133
CONECT      C14    3 C15  C19  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C7   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  S1
CONECT      S1     4 C19  N4   O2   O3
CONECT      N4     3 S1   C20  C21
CONECT      O2     2 S1   HO2
CONECT      O3     2 S1   HO3
CONECT      C20    4 N4  H201 H202 H203
CONECT      C21    4 N4  H211 H212 H213
CONECT      O4     2 N3   C22
CONECT      C22    4 O4   C23  C25  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  O5  H241 H242
CONECT      O5     2 C24  HO5
CONECT      C25    3 C22  O6   O7
CONECT      O6     2 C25  HO6
CONECT      O7     1 C25
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    M1L             66
HETSYN     M1L SPD 502, NS 1209
HETNAM     M1L 2-({[(3E)-5-{4-[(DIMETHYLAMINO)(DIHYDROXY)-LAMBDA~4~-SU
HETNAM   2 M1L LFANYL]PHENYL}-8-METHYL-2-OXO-6,7,8,9-TETRAHYDRO-1H-PYR
HETNAM   3 M1L ROLO[3,2-H]ISOQUINOLIN-3(2H)-YLIDENE]AMINO}OXY)-4-HYDRO
HETNAM   4 M1L XYBUTANOIC ACID
FORMUL      M1L    C24 H30 N4 O7 S1

RESIDUE   M1N     64
CONECT      O3     1 C2
CONECT      C2     3 O3   N1   C4
CONECT      N1     3 C2   C15  HN1
CONECT      C15    4 N1   B    C22  H15
CONECT      B      3 C15  O17  O16
CONECT      O17    2 B    H17
CONECT      O16    2 B    H16
CONECT      C22    4 C15  C23 H221 H222
CONECT      C23    4 C22  C25  C24  H23
CONECT      C25    4 C23 H251 H252 H253
CONECT      C24    4 C23 H241 H242 H243
CONECT      C4     4 C2   N6   C5   H4
CONECT      N6     3 C4   C7   HN6
CONECT      C7     3 N6   N9   O8
CONECT      N9     3 C7   C14  C10
CONECT      C14    4 N9   C13 H141 H142
CONECT      C13    4 C14  O12 H131 H132
CONECT      O12    2 C13  C11
CONECT      C11    4 O12  C10 H111 H112
CONECT      C10    4 N9   C11 H101 H102
CONECT      O8     1 C7
CONECT      C5     4 C4   C31  H51  H52
CONECT      C31    3 C5   C36  C32
CONECT      C36    3 C31  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C40  C32
CONECT      C40    3 C33  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    3 C39  C37  H38
CONECT      C37    3 C38  C32  H37
CONECT      C32    3 C31  C33  C37
CONECT      HN1    1 N1
CONECT      H15    1 C15
CONECT      H17    1 O17
CONECT      H16    1 O16
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H37    1 C37
END   
HET    M1N             64
HETSYN     M1N N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEU
HETSYN   2 M1N CINE BORONIC ACID
HETNAM     M1N (1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHT
HETNAM   2 M1N HYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID
FORMUL      M1N    C23 H32 B1 N3 O5

RESIDUE   M1P     29
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   P
CONECT      P      4 O1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    M1P             29
HETNAM     M1P ALPHA-D-MANNOSE 1-PHOSPHATE
FORMUL      M1P    C6 H13 O9 P1

RESIDUE   M1S     45
CONECT      C1     3 C2   O2   O1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  O5
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O1  H181 H182
CONECT      O2     1 C1
CONECT      O3     2 C3   H3
CONECT      O4     2 C5   HA
CONECT      CL1    1 C6
CONECT      O5     1 C9
CONECT      O1     2 C1   C18
CONECT      H4     1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H3     1 O3
CONECT      HA     1 O4
END   
HET    M1S             45
HETNAM     M1S (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-
HETNAM   2 M1S 2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE
FORMUL      M1S    C18 H21 Cl1 O5

RESIDUE   M25     30
CONECT      C1     3 C2   C6   S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C1   O1   O2   N1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   N2   H81  H82
CONECT      N2     3 C8   C9   HN2
CONECT      C9     3 N2   C10  O3
CONECT      C10    4 C9  H101 H102 H103
CONECT      O3     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    M25             30
HETNAM     M25 N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE
FORMUL      M25    C10 H14 N2 O3 S1

RESIDUE   M28     26
CONECT      C1     3 C2   C6   S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C1   O1   O2   N3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N3     3 S   HN31 HN32
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O4   O5
CONECT      O4     1 C9
CONECT      O5     2 C9   HO5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO5    1 O5
END   
HET    M28             26
HETSYN     M28 P-CARBOXYETHYLBENZENESULFONAMIDE
HETNAM     M28 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID
FORMUL      M28    C9 H11 N1 O4 S1

RESIDUE   M29     32
CONECT      C1     3 C2   C6   S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C1   O1   O2   N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 S    HN1  HN2
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O3   O4
CONECT      O3     2 C9   C10
CONECT      O4     1 C9
CONECT      C10    4 O3   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    M29             32
HETSYN     M29 4-PROPYL BENZENESULFONAMIDE ETHYL ESTER
HETNAM     M29 ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE
FORMUL      M29    C11 H15 N1 O4 S1

RESIDUE   M2C     31
CONECT      OA     2 C7   HOA
CONECT      C7     4 OA   O8   C9   C1
CONECT      O8     2 C7   HO8
CONECT      C9     4 C7   C11  N10  H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  S13 H121 H122
CONECT      S13    2 C12  C14
CONECT      C14    4 S13 H141 H142 H143
CONECT      N10    3 C9  H101 H102
CONECT      C1     3 C7   C2   N6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C1   C5
CONECT      HOA    1 OA
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    M2C             31
HETNAM     M2C (2S)-2-AMINO-4-(METHYLSULFANYL)-1-PYRIDIN-2-YLBUTANE-1,
HETNAM   2 M2C 1-DIOL
FORMUL      M2C    C10 H16 N2 O2 S1

RESIDUE   M2G     44
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CM1  CM2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CM1    4 N2  HM11 HM12 HM13
CONECT      CM2    4 N2  HM21 HM22 HM23
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    M2G             44
HETNAM     M2G N2-DIMETHYLGUANOSINE-5'-MONOPHOSPHATE
FORMUL      M2G    C12 H18 N5 O8 P1

RESIDUE   M2M     23
CONECT      C1     4 O1   H11  H12  H13
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O2   H31  H32
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   C5   H41  H42
CONECT      C5     4 C4   O3   H51  H52
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   H61  H62  H63
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    M2M             23
HETNAM     M2M 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE
FORMUL      M2M    C6 H14 O3

RESIDUE   M2P     36
CONECT      C1     4 C2   O1  H11A  H12
CONECT      C5     4 C6   C4   O5   H5
CONECT      C6     4 C5   O6   H61 H62A
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O12    1 P1
CONECT      P1     4 O12  O13  O11  O1
CONECT      O13    2 P1   H13
CONECT      O11    2 P1   H11
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   P6
CONECT      P6     4 O6   O62  O63  O61
CONECT      O62    2 P6   H62
CONECT      O63    2 P6   H63
CONECT      O61    1 P6
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
xxCONECT      H13    1 O13
xxCONECT      H11    1 O11
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
xxCONECT      H62    1 O62
xxCONECT      H63    1 O63
END   
HET    M2P             36
HETSYN     M2P 1,6-DI-O-PHOSPHONO-D-MANNITOL
HETNAM     M2P D-MANNITOL-1,6-DIPHOSPHATE
FORMUL      M2P    C6 H16 O12 P2

RESIDUE   M38     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   N10  C13
CONECT      C9     3 C5   N10  O21
CONECT      N10    3 C8   C9   C22
CONECT      C11    3 C7   C12  O18
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  C17
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  H17
CONECT      O18    1 C11
CONECT      O19    2 C24  HO1
CONECT      O20    1 C24
CONECT      O21    1 C9
CONECT      C22    4 N10  C23 H221 H222
CONECT      C23    4 C22  C25 H231 H232
CONECT      C24    3 O19  O20  C25
CONECT      C25    4 C23  C24 H251 H252
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HO1    1 O19
END   
HET    M38             40
HETNAM     M38 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUT
HETNAM   2 M38 ANOATE
FORMUL      M38    C20 H15 N1 O4

RESIDUE   M3C     28
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C10  C3   H2
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    4 C10  S12 H111 H112
CONECT      S12    2 C11  C13
CONECT      C13    4 S12 H131 H132 H133
CONECT      C3     4 C2   O4   O15  C5
CONECT      O4     2 C3   HO4
CONECT      O15    2 C3   H15
CONECT      C5     3 C3   N6   S9
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   H7
CONECT      C8     3 C7   S9   H8
CONECT      S9     2 C5   C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HO4    1 O4
CONECT      H15    1 O15
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    M3C             28
HETNAM     M3C (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUT
HETNAM   2 M3C ANE-1,1-DIOL
FORMUL      M3C    C8 H14 N2 O2 S2

RESIDUE   M3L     34
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   CM1  CM2  CM3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CM1    4 NZ  HM11 HM12 HM13
CONECT      CM2    4 NZ  HM21 HM22 HM23
CONECT      CM3    4 NZ  HM31 HM32 HM33
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    M3L             34
HETNAM     M3L N-TRIMETHYLLYSINE
FORMUL      M3L    C9 H21 N2 O2 1+

RESIDUE   M5M     41
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      N2'    3 C6'  C2' HN'2
CONECT      C6'    3 N2'  C7'  O8'
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      O8'    1 C6'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 N2'  C1'  C3'  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT     HN'2    1 N2'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    M5M             41
HETNAM     M5M 2'-(N-ACETAMIDE)-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      M5M    C11 H17 N4 O8 P1

RESIDUE   M6P     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    M6P             29
HETNAM     M6P ALPHA-D-MANNOSE-6-PHOSPHATE
FORMUL      M6P    C6 H13 O9 P1

RESIDUE   M6T     47
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN41 HN42
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  CM6
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C2   C4
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      CM6    4 C6' HM61 HM62 HM63
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    1 PB
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H2     1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
END   
HET    M6T             47
HETNAM     M6T 6'-METHYL-THIAMIN DIPHOSPHATE
FORMUL      M6T    C13 H20 N4 O7 P2 S1

RESIDUE   M77     37
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   N4   C5
CONECT      O2     1 S1
CONECT      N4     3 S1   C22  C15
CONECT      C22    4 N4   C21 H221 H222
CONECT      C21    4 C22  N17 H211 H212
CONECT      N17    3 C21  C16  H17
CONECT      C16    4 N17  C20 H161 H162
CONECT      C20    4 C16  C15 H201 H202
CONECT      C15    4 N4   C20 H151 H152
CONECT      C5     3 S1   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C14    3 C9   N13  H14
CONECT      N13    2 C14  C12
CONECT      C12    3 C11  N13  H12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H17    1 N17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
END   
HET    M77             37
HETSYN     M77 (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
HETNAM     M77 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE
FORMUL      M77    C14 H17 N3 O2 S1

RESIDUE   M7G     48
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     4 N9   N7   H81  H82
CONECT      N7     3 C8   CM7  C5
CONECT      CM7    4 N7  HM71 HM72 HM73
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    M7G             48
HETNAM     M7G 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE
FORMUL      M7G    C11 H19 N5 O11 P2

RESIDUE   M7P     33
CONECT      O10    2 P    H10
CONECT      P      4 O10  O8   O9   O7
CONECT      O8     1 P
CONECT      O9     2 P    HO9
CONECT      O7     2 P    C7
CONECT      C7     4 O7   C6   H71  H72
CONECT      C6     4 C7   O6   C5   H6
CONECT      O6     2 C6   HO6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
xxCONECT      H10    1 O10
xxCONECT      HO9    1 O9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    M7P             33
HETNAM     M7P D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE
FORMUL      M7P    C7 H15 O10 P1

RESIDUE   M98     56
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      C1     4 F1   F2   O1   H1
CONECT      O1     2 C1   C2
CONECT      C12    4 C13  C8  H121 H122
CONECT      C13    4 C12  C8  H131 H132
CONECT      C8     4 C12  C13  O2   H8
CONECT      O2     2 C8   C3
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 O2   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C9     4 C5   C10  C18  H9
CONECT      C10    3 C9   N1   S1
CONECT      C11    3 N1   C14  H11
CONECT      N1     2 C10  C11
CONECT      S1     2 C10  C14
CONECT      C14    3 C11  S1   C15
CONECT      C15    4 C14  O3   C16  C17
CONECT      O3     2 C15  HO3
CONECT      C16    4 C15  F5   F6   F7
CONECT      F5     1 C16
CONECT      F6     1 C16
CONECT      F7     1 C16
CONECT      C17    4 C15  F8   F9   F10
CONECT      F8     1 C17
CONECT      F9     1 C17
CONECT      F10    1 C17
CONECT      C18    4 C9   C19 H181 H182
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C23  H21
CONECT      C22    3 C19  N2   H22
CONECT      C23    3 C21  N2   H23
CONECT      O4     1 N2
CONECT      N2     3 C22  C23  O4
CONECT      H1     1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    M98             56
HETSYN     M98 2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHE
HETSYN   2 M98 NYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,
HETSYN   3 M98 1,1,3,3,3-HEXAFLUOROPROPAN-2-OL
HETNAM     M98 (S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(
HETNAM   2 M98 5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-
HETNAM   3 M98 2-YL)ETHYL)PYRIDINE 1-OXIDE
FORMUL      M98    C23 H18 F8 N2 O4 S1

RESIDUE   M99     56
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      C1     4 F1   F2   O1   H11
CONECT      O1     2 C1   C2
CONECT      C12    4 C13  C8  H121 H122
CONECT      C13    4 C12  C8  H131 H132
CONECT      C8     4 C12  C13  O2   H88
CONECT      O2     2 C8   C3
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 O2   C2   C4
CONECT      C4     3 C3   C5   H44
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H66
CONECT      C7     3 C2   C6   H77
CONECT      C9     4 C5   C10  C18  H99
CONECT      C10    3 C9   N1   S1
CONECT      C11    3 N1   C14 H111
CONECT      N1     2 C10  C11
CONECT      S1     2 C10  C14
CONECT      C14    3 C11  S1   C15
CONECT      C15    4 C14  O3   C16  C17
CONECT      O3     2 C15  HO1
CONECT      C16    4 C15  F5   F6   F7
CONECT      F5     1 C16
CONECT      F6     1 C16
CONECT      F7     1 C16
CONECT      C17    4 C15  F8   F9   F10
CONECT      F8     1 C17
CONECT      F9     1 C17
CONECT      F10    1 C17
CONECT      C18    4 C9   C19 H181 H182
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21 H220
CONECT      C21    3 C20  C23 H221
CONECT      C22    3 C19  N2  H222
CONECT      C23    3 C21  N2  H223
CONECT      O4     1 N2
CONECT      N2     3 C22  C23  O4
CONECT      H11    1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H88    1 C8
CONECT      H44    1 C4
CONECT      H66    1 C6
CONECT      H77    1 C7
CONECT      H99    1 C9
CONECT     H111    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H220    1 C20
CONECT     H221    1 C21
CONECT     H222    1 C22
CONECT     H223    1 C23
CONECT      HO1    1 O3
END   
HET    M99             56
HETSYN     M99 2-{2-[(1R)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHE
HETSYN   2 M99 NYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,
HETSYN   3 M99 1,1,3,3,3-HEXAFLUOROPROPAN-2-OL
HETNAM     M99 (R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(
HETNAM   2 M99 5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-
HETNAM   3 M99 2-YL)ETHYL)PYRIDINE 1-OXIDE
FORMUL      M99    C23 H18 F8 N2 O4 S1

RESIDUE   MA0     31
CONECT      C13    3 C12 H131 H132
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  N10  H11
CONECT      N10    3 C11  C9   C10
CONECT      C9     4 N10  C1   C8   H9
CONECT      C1     4 C9   C2  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C9   C3   C7
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   O6
CONECT      O6     2 C6   H6
CONECT      C10    4 N10 H101 H102 H103
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 O6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    MA0             31
HETNAM     MA0 (1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]IND
HETNAM   2 MA0 AN-1-AMINIUM
FORMUL      MA0    C13 H16 N1 O1 1+

RESIDUE   MA1     24
CONECT      C1     4 C2   S1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      S1     2 C1   HS1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      S4     2 C4   HS4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HS1    1 S1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HS4    1 S4
CONECT      HO6    1 O6
END   
HET    MA1             24
HETNAM     MA1 1,4-DITHIO-ALPHA-D-MANNOSE
FORMUL      MA1    C6 H12 O4 S2

RESIDUE   MA2     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 S4   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      S4     2 C4   C7
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
END   
HET    MA2             27
HETNAM     MA2 4-METHYLTHIO-ALPHA-D-MANNOSE
FORMUL      MA2    C7 H14 O5 S1

RESIDUE   MA3     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      S4     2 C4   HS4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HS4    1 S4
CONECT      HO6    1 O6
END   
HET    MA3             27
HETNAM     MA3 O1-METHYL-4-DEOXY-4-THIO-ALPHA-D-GLUCOSE
FORMUL      MA3    C7 H14 O5 S1

RESIDUE   MA4     79
CONECT      C1     4 C2   O5   O1   H11
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 C2   C4   O3   H31
CONECT      C4     4 C3   C5   O4   H41
CONECT      C5     4 C4   C6   O5   H51
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1   C40
CONECT      O4     2 C4   HO4
CONECT      C10    4 C20  O10  O50 H101
CONECT      C20    4 C10  C30  O20 H201
CONECT      C30    4 C20  C40  O30 H301
CONECT      C40    4 O1   C30  C50 H401
CONECT      C50    4 C40  C60  O50 H501
CONECT      C60    4 C50  O60 H601 H602
CONECT      O10    2 C10  C11
CONECT      O20    2 C20 HO20
CONECT      O30    2 C30 HO30
CONECT      O50    2 C10  C50
CONECT      O60    2 C60 HO60
CONECT      C11    4 O10  C21 H111 H112
CONECT      C21    4 C11  C31 H211 H212
CONECT      C31    4 C21  C41 H311 H312
CONECT      C41    4 C31  C51 H411 H412
CONECT      C51    4 C41  C61 H511 H512
CONECT      C61    4 C51  C12 H611 H612
CONECT      C12    4 C61  C22  C62 H121
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  C42 H321 H322
CONECT      C42    4 C32  C52 H421 H422
CONECT      C52    4 C42  C62 H521 H522
CONECT      C62    4 C12  C52 H621 H622
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT     H101    1 C10
CONECT     H201    1 C20
CONECT     H301    1 C30
CONECT     H401    1 C40
CONECT     H501    1 C50
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     HO20    1 O20
CONECT     HO30    1 O30
CONECT     HO60    1 O60
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H121    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
END   
HET    MA4             79
HETNAM     MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE
FORMUL      MA4    C24 H44 O11

RESIDUE   MA5     67
CONECT      C42    4 C32  C52 H421 H422
CONECT      C32    4 C42  C22 H321 H322
CONECT      C22    4 C32  C12 H221 H222
CONECT      C12    4 C22  C62 H121 H122
CONECT      C62    4 C12  C52 H621 H622
CONECT      C52    4 C42  C62  C61  H52
CONECT      C61    4 C52  C11 H611 H612
CONECT      C11    4 C61  O10 H111 H112
CONECT      O10    2 C11  C10
CONECT      C10    4 O10  C20  O50  H10
CONECT      C20    4 C10  O20  C30  H20
CONECT      O20    2 C20  H3
CONECT      C30    4 C20  O30  C40  H30
CONECT      O30    2 C30  H2
CONECT      O50    2 C10  C50
CONECT      C50    4 O50  C60  C40  H50
CONECT      C60    4 C50  O60 H601 H602
CONECT      O60    2 C60  H60
CONECT      C40    4 C30  C50  O1   H40
CONECT      O1     2 C40  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H7
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H6
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H4
CONECT      O2     2 C2   HO2
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT      H52    1 C52
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT      H3     1 O20
CONECT      H30    1 C30
CONECT      H2     1 O30
CONECT      H50    1 C50
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H60    1 O60
CONECT      H40    1 C40
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C2
CONECT      HO2    1 O2
END   
HET    MA5             67
HETSYN     MA5 CYCLOHEXYLETHYL-BETA-D-MALTOSIDE
HETNAM     MA5 2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HY
HETNAM   2 MA5 DROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETH
HETNAM   3 MA5 YL)-2H-PYRAN-3,4,5-TRIOL
FORMUL      MA5    C20 H36 O11

RESIDUE   MA6     43
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C4   C1'  C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   C9   C10
CONECT      C9     4 N6   H91  H92  H93
CONECT      C10    4 N6  H101 H102 H103
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      H2     1 C2
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    MA6             43
HETNAM     MA6 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE
FORMUL      MA6    C12 H18 N5 O7 P1

RESIDUE   MA7     40
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      N3     2 C2   C4
CONECT      N1     3 C2   C6   CN
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      CN     4 N1   HN1  HN2  HN3
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      H8     1 C8
xxCONECT     HOP2    1 OP2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    MA7             40
HETNAM     MA7 1N-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      MA7    C11 H17 N5 O6 P1 1+

RESIDUE   MA8     57
CONECT      O1     2 C1   C3
CONECT      C1     4 O1   O4   C5   H1
CONECT      C2     4 C3   O2   C6   H2
CONECT      C3     4 O1   C2   C4   H3
CONECT      O2     2 C2   HA
CONECT      O3     2 C6   HB
CONECT      O4     2 C1   C9
CONECT      N1     3 C5   C13  HC
CONECT      C4     4 C3   O5  H4C1 H4C2
CONECT      C5     4 C1   N1   C6   H5
CONECT      C6     4 C2   O3   C5   H6
CONECT      O5     2 C4   HD
CONECT      C7     4 C8   C10  O10  H7
CONECT      C8     4 C7   O9   C11  H8
CONECT      C9     4 O4   C10  C12  H9
CONECT      C10    4 C7   C9   O8   H10
CONECT      O6     2 C12  HH
CONECT      O7     2 C11  HI
CONECT      O8     2 C10  HG
CONECT      O9     2 C8   HF
CONECT      C11    4 C8   O7   C12  H11
CONECT      C12    4 C9   O6   C11  H12
CONECT      O10    2 C7   HE
CONECT      C13    3 N1   O11  C14
CONECT      O11    1 C13
CONECT      C14    4 C13  N2   C15  H14
CONECT      N2     3 C14 H2N1 H2N2
CONECT      C15    4 C14  S1  H151 H152
CONECT      S1     2 C15  HS1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      HC     1 N1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HD     1 O5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HH     1 O6
CONECT      HI     1 O7
CONECT      HG     1 O8
CONECT      HF     1 O9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HE     1 O10
CONECT      H14    1 C14
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HS1    1 S1
END   
HET    MA8             57
HETNAM     MA8 (2S,3R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-(L-CYS
HETNAM   2 MA8 TEINYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSIDE
FORMUL      MA8    C15 H28 N2 O11 S1

RESIDUE   MA9     53
CONECT      C5     3 C6   C32  S
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C11  N31  C9
CONECT      C15    4 C16  C14 H151 H152
CONECT      C17    3 C24  C18  C16
CONECT      C21    3 C23  F22  C19
CONECT      C24    3 C17  F25  C23
CONECT      C26    4 C28  C16  N27  H26
CONECT      C28    4 C26  N   H281 H282
CONECT      F25    1 C24
CONECT      C23    3 C21  C24  H23
CONECT      F22    1 C21
CONECT      C19    3 C21  F    C18
CONECT      F      1 C19
CONECT      C18    3 C17  C19  H18
CONECT      C16    4 C15  C17  C26  H16
CONECT      C14    4 C15  N   H141 H142
CONECT      N27    3 C26 H271 H272
CONECT      N      3 C28  C14  C12
CONECT      C12    3 N    C11  N29
CONECT      C11    3 C10  C12  H11
CONECT      N29    2 C12  C30
CONECT      C30    3 N29  N31  H30
CONECT      N31    2 C10  C30
CONECT      C9     3 C8   C10  C32
CONECT      C32    3 C5   C9   H32
CONECT      S      4 C5   O    O4   C
CONECT      O      1 S
CONECT      O4     1 S
CONECT      C      4 S    H1   H2   H3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H23    1 C23
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H11    1 C11
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
END   
HET    MA9             53
HETNAM     MA9 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-
HETNAM   2 MA9 4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE
FORMUL      MA9    C22 H21 F3 N4 O2 S1

RESIDUE   MAA     16
CONECT      N      3 CM   CA   H
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    MAA             16
HETNAM     MAA N-METHYLALANINE
FORMUL      MAA    C4 H9 N1 O2

RESIDUE   MAB     45
CONECT      C1A    4 C2A  O5A  O1A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A2 H6A1
CONECT      O2A    2 C2A H2O1
CONECT      O3A    2 C3A H3O1
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A  H6A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B2 H6B1
CONECT      O2B    2 C2B H2O2
CONECT      O3B    2 C3B H3O2
CONECT      O4B    2 C4B H4O1
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      O1A    2 C1A H1O1
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A2    1 C6A
CONECT     H6A1    1 C6A
CONECT     H2O1    1 O2A
CONECT     H3O1    1 O3A
CONECT      H6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B2    1 C6B
CONECT     H6B1    1 C6B
CONECT     H2O2    1 O2B
CONECT     H3O2    1 O3B
CONECT     H4O1    1 O4B
CONECT      H6B    1 O6B
CONECT     H1O1    1 O1A
END   
HET    MAB             45
HETNAM     MAB MANNOBIOSE
FORMUL      MAB    C12 H22 O11

RESIDUE   MAC      8
CONECT      HG     1 O1
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 HG   C1
CONECT      O2     1 C1
CONECT      C2     4 C1   H21  H22  H23
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    MAC              8
HETNAM     MAC MERCURY ACETATE ION
FORMUL      MAC    C2 H3 Hg1 O2 1+

RESIDUE   MAD     40
CONECT      P      4 OP1  OP2  O5'  OXT
CONECT      OP1    2 P    H1P
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6   H6
CONECT      N1     3 C6   CM1  C2
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      OXT    2 P    HXT
xxCONECT      H1P    1 OP1
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 N6
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT      H2     1 C2
xxCONECT      HXT    1 OXT
END   
HET    MAD             40
HETNAM     MAD 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      MAD    C11 H16 N5 O7 P1

RESIDUE   MAE     12
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O3   O4
CONECT      O3     1 C4
CONECT      O4     2 C4   HO4
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
END   
HET    MAE             12
HETNAM     MAE MALEIC ACID
FORMUL      MAE    C4 H4 O4

RESIDUE   MAF     23
CONECT      C1     4 C2   O5   O1L  H1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O1L    2 C1   H1L
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H1L    1 O1L
END   
HET    MAF             23
HETNAM     MAF 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE
FORMUL      MAF    C6 H11 F1 O5

RESIDUE   MAG     33
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   CM
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      CM     4 O1   HM1  HM2  HM3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    MAG             33
HETNAM     MAG ALPHA-METHYL-N-ACETYL-D-GLUCOSAMINE
FORMUL      MAG    C9 H17 N1 O6

RESIDUE   MAH     21
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C6   O7
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      C6     4 C3   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      O7     2 C3   HO7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT      HO7    1 O7
END   
HET    MAH             21
HETNAM     MAH 3-HYDROXY-3-METHYL-GLUTARIC ACID
FORMUL      MAH    C6 H10 O5

RESIDUE   MAI     30
CONECT      N      3 CA  HN1A  HN2
CONECT      CA     4 N    CF   CB   HA
CONECT      CF     4 CA   CJ   OH   HF
CONECT      CJ     4 CF   HJ1  HJ2  HJ3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HN1
CONECT      NH2    3 CZ  HN21 HN22
CONECT      OH     2 CF   HO
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HF     1 CF
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HJ3    1 CJ
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HN1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT      HO     1 OH
END   
HET    MAI             30
HETNAM     MAI DEOXO-METHYLARGININE
FORMUL      MAI    C7 H18 N4 O1

RESIDUE   MAK     10
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      HO2    1 O2
CONECT      HO5    1 O5
END   
HET    MAK             10
HETNAM     MAK ALPHA-KETOMALONIC ACID
FORMUL      MAK    C3 H2 O5

RESIDUE   MAL     45
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
END   
HET    MAL             45
HETNAM     MAL MALTOSE
FORMUL      MAL    C12 H22 O11

RESIDUE   MAM     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MAM             27
HETNAM     MAM 1-O-METHYL-ALPHA-D-MANNOSE
FORMUL      MAM    C7 H14 O6

RESIDUE   MAN     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MAN             24
HETNAM     MAN ALPHA-D-MANNOSE
FORMUL      MAN    C6 H12 O6

RESIDUE   MAO     45
CONECT      N      3 OA   HN1  HN2
CONECT      OA     2 N    CB
CONECT      CB     4 OA   CG   HB1  HB2
CONECT      CG     4 CB   ND   HG1  HG2
CONECT      ND     3 CG   CE   C5'
CONECT      CE     4 ND   HE1  HE2  HE3
CONECT      C5'    4 ND   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    MAO             45
HETNAM     MAO 5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO]ADENOSI
HETNAM   2 MAO NE
FORMUL      MAO    C13 H21 N7 O4

RESIDUE   MAP     48
CONECT      PG     4 O1G  O2G  O3G  N3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  N3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      N3B    3 PG   PB  HNB1
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   MG
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      MG     1 O2A
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
CONECT     HNB1    1 N3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    MAP             48
HETNAM     MAP MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE
FORMUL      MAP    C10 H16 Mg1 N6 O12 P3

RESIDUE   MAQ     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C9   C3
CONECT      C9     4 C2   H91  H92  H93
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   C8   H3
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8   H21  H22
CONECT      N1     2 C8   C7
CONECT      C7     3 N1   O1   C4
CONECT      O1     1 C7
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1     1 C1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H3     1 N3
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    MAQ             22
HETNAM     MAQ 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE
FORMUL      MAQ    C9 H9 N3 O1

RESIDUE   MAR     86
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  CB1
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      CB1    4 O4'  CB2  OB5  HB1
CONECT      CB2    4 CB1  CB3 HB21 HB22
CONECT      CB3    4 CB2  OB3  CB4  HB3
CONECT      OB3    2 CB3 HOB3
CONECT      CB4    4 CB3  OB4  CB5  HB4
CONECT      OB4    2 CB4 HOB4
CONECT      CB5    4 CB4  OB5  CB6  HB5
CONECT      OB5    2 CB1  CB5
CONECT      CB6    4 CB5 HB61 HB62 HB63
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      HB1    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HB3    1 CB3
CONECT     HOB3    1 OB3
CONECT      HB4    1 CB4
CONECT     HOB4    1 OB4
CONECT      HB5    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HB63    1 CB6
END   
HET    MAR             86
HETSYN     MAR MAR70;DAUNOMYCIN DERIVATIVE
HETNAM     MAR 4'-EPI-4'-(2-DEOXYFUCOSE)DAUNOMYCIN
FORMUL      MAR    C33 H39 N1 O13

RESIDUE   MAS     13
CONECT      S      4 O1   O2   N    HS1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 S    C1   C2
CONECT      C1     4 N    H11  H12  H13
CONECT      C2     4 N    H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HS1    1 S
END   
HET    MAS             13
HETNAM     MAS DIMETHYLSULFONIC AMIDE
FORMUL      MAS    C2 H7 N1 O2 S1

RESIDUE   MAT     32
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      C6     4 C7   C8   N4   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 O3   H91  H92  H93
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   C9
CONECT      N4     3 C4   C6   HN4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO1    1 O1
CONECT      HN4    1 N4
END   
HET    MAT             32
HETNAM     MAT 2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-METHYL ALPHA-L-THRE
HETNAM   2 MAT O-PENTOPYRANOSIDE
FORMUL      MAT    C9 H19 N1 O3

RESIDUE   MAU    120
CONECT      C2     3 C3   N1   O2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   N1   HC6
CONECT      C7     3 C3   C8   O7
CONECT      C8     3 C7   C9   C41
CONECT      C20    4 C21  C19  O20 HC02
CONECT      C21    3 C20  C22  C44
CONECT      C24    3 C25  C23 HC42
CONECT      C25    4 C24  N26 H251 H252
CONECT      O4     2 C4   HO4
CONECT      O7     1 C7
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11 HC01
CONECT      C11    3 C10  C12 HC11
CONECT      C12    3 C11  C13 HC21
CONECT      C13    3 C12  C14 HC31
CONECT      C14    4 C13  C15  O18 HC41
CONECT      C15    4 C14  C16  O15 HC51
CONECT      C16    4 C15  C17  O16 HC61
CONECT      C17    4 C16  C19  O18 HC71
CONECT      C19    4 C20  C17  C42 HC91
CONECT      C22    3 C21  C23 HC22
CONECT      C23    3 C24  C22 HC32
CONECT      O15    2 C15 HO51
CONECT      N1     3 C2   C6   C40
CONECT      C40    4 N1  H401 H402 H403
CONECT      O2     1 C2
CONECT      C41    4 C8  H411 H412 H413
CONECT      O16    2 C16 HO61
CONECT      O18    2 C14  C17
CONECT      C42    4 C19 H421 H422 H423
CONECT      O20    2 C20  C43
CONECT      C43    4 O20 H431 H432 H433
CONECT      C44    4 C21 H441 H442 H443
CONECT      N26    3 C25  C27 HN62
CONECT      C27    3 N26  O27  C28
CONECT      O27    1 C27
CONECT      C45    4 C46  C28 H451 H452
CONECT      C46    4 C45 H461 H462 H463
CONECT      C28    4 C27  C45  C29 HC82
CONECT      C29    4 C28  O29  C30  O34
CONECT      O29    2 C29 HO92
CONECT      C30    4 C29  O30  C31  H30
CONECT      O30    2 C30  HO3
CONECT      C31    4 C30  O31  C32 HC13
CONECT      O31    2 C31 HO13
CONECT      C32    4 C31  C47  C48  C33
CONECT      C47    4 C32 H471 H472 H473
CONECT      C48    4 C32 H481 H482 H483
CONECT      C33    4 C32  O34  C35 HC33
CONECT      O34    2 C29  C33
CONECT      C35    3 C33  C36 HC53
CONECT      C36    3 C35  C37 HC63
CONECT      C37    3 C36  C38 HC73
CONECT      C38    3 C37  C39 HC83
CONECT      C39    4 C38 H391 H392 H393
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC02    1 C20
CONECT     HC42    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HO4    1 O4
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     HC11    1 C11
CONECT     HC21    1 C12
CONECT     HC31    1 C13
CONECT     HC41    1 C14
CONECT     HC51    1 C15
CONECT     HC61    1 C16
CONECT     HC71    1 C17
CONECT     HC91    1 C19
CONECT     HC22    1 C22
CONECT     HC32    1 C23
CONECT     HO51    1 O15
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     HO61    1 O16
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     HN62    1 N26
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     HC82    1 C28
CONECT     HO92    1 O29
CONECT      H30    1 C30
CONECT      HO3    1 O30
CONECT     HC13    1 C31
CONECT     HO13    1 O31
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     HC33    1 C33
CONECT     HC53    1 C35
CONECT     HC63    1 C36
CONECT     HC73    1 C37
CONECT     HC83    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    MAU            120
HETSYN     MAU AURODOX; 1-METHYLMOCIMYCIN; ANTIBIOTIC X-5108; GOLDINOD
HETSYN   2 MAU OX; GOLDINOMYCIN
HETNAM     MAU N-METHYL KIRROMYCIN
FORMUL      MAU    C44 H62 N2 O12

RESIDUE   MAV     23
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HOB    1 O6B
CONECT      HO1    1 O1
END   
HET    MAV             23
HETNAM     MAV D-MANNURONIC ACID
FORMUL      MAV    C6 H10 O7

RESIDUE   MAW     20
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HOB    1 O6B
CONECT      HO1    1 O1
END   
HET    MAW             20
HETNAM     MAW 4-DEOXY-D-MANNURONIC ACID
FORMUL      MAW    C6 H8 O6

RESIDUE   MAX     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O25
CONECT      C3     3 C2   C4   O24
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C12  H8
CONECT      C9     4 C8   O10 H9C1 H9C2
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  C12  O13
CONECT      C12    4 C8   C11  C14  H12
CONECT      O13    1 C11
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C18  C20  O21
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C19  C22
CONECT      C22    4 O21 H221 H222 H223
CONECT      O23    2 C18  H23
CONECT      O24    2 C3   H24
CONECT      O25    2 C2   C26
CONECT      C26    4 O25 H261 H262 H263
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H23    1 O23
CONECT      H24    1 O24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    MAX             48
HETSYN     MAX ARTIGENIN CONGENER; DIBENZYLBUTYROLACTONE LIGNANOLIDE
HETNAM     MAX MATAIRESINOL
FORMUL      MAX    C20 H22 O6

RESIDUE   MAY     61
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   C1   F
CONECT      O2     2 P1   CM
CONECT      CM     4 O2  HCM1 HCM2 HCM3
CONECT      C1     4 P1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      F      1 P1
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
CONECT     HCM3    1 CM
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    MAY             61
HETSYN     MAY MAFP
HETNAM     MAY METHYL ARACHIDONYL FLUOROPHOSPHONATE
FORMUL      MAY    C21 H36 F1 O2 P1

RESIDUE   MAZ     20
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   HC4
CONECT      C6     3 C1   C5   HC6
CONECT      C12    4 C3   O13 H121 H122
CONECT      O13    2 C12  C16
CONECT      C16    3 O13  O18  H16
CONECT      O18    1 C16
CONECT      N11    3 C5  H111 H112
CONECT      C5     3 C4   C6   N11
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    MAZ             20
HETSYN     MAZ META-AMINO BENZYLOCARBONYL
HETNAM     MAZ FORMIC ACID 3-AMINO-BENZYL ESTER
FORMUL      MAZ    C8 H9 N1 O2

RESIDUE   MBA     19
CONECT      N      3 C1   HN1  HN2
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C2'  C3   H2
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    MBA             19
HETNAM     MBA 2-METHYLBUTYLAMINE
FORMUL      MBA    C5 H13 N1

RESIDUE   MBB     66
CONECT      C      3 C2   C4   N
CONECT      C1     3 C3   C5   C6
CONECT      C2     3 C    C3   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 C    C5   H4
CONECT      C5     3 C1   C4   C25
CONECT      N      3 C    CN1  CN2
CONECT      C6     3 C1   N1   N2
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      N1     2 C6   C7
CONECT      N2     3 C6   C8   HN2
CONECT      C13    3 C11  N3   N4
CONECT      C14    3 C15  N3   C19
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N5
CONECT      N3     2 C13  C14
CONECT      N4     3 C13  C15  HN4
CONECT      C19    3 C14  C18  H19
CONECT      N5     3 C18  C20  C23
CONECT      N6     3 C21  C22  C24
CONECT      C20    4 N5   C21 H201 H202
CONECT      C21    4 N6   C20 H211 H212
CONECT      C22    4 N6   C23 H221 H222
CONECT      C23    4 N5   C22 H231 H232
CONECT      C24    4 N6  H241 H242 H243
CONECT      CN1    4 N   HN11 HN12 HN13
CONECT      CN2    4 N   HN21 HN22 HN23
CONECT      C25    4 C5  H251 H252 H253
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HN11    1 CN1
CONECT     HN12    1 CN1
CONECT     HN13    1 CN1
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    MBB             66
HETNAM     MBB 2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPER
HETNAM   2 MBB AZINYL)-2,5'-BI-BENZIMIDAZOLE
FORMUL      MBB    C28 H31 N7

RESIDUE   MBC     42
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O4   C7
CONECT      O4     2 C3   C5
CONECT      C5     3 C1   O4   C6
CONECT      C6     3 C5   C8   C12
CONECT      C7     3 C3   N13  N16
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C22
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  H12
CONECT      N13    3 C7   C14 HN13
CONECT      C14    3 N13  C15  C20
CONECT      C15    3 C14  N16  C17
CONECT      N16    2 C7   C15
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      C21    3 C18  N25  N26
CONECT      C22    3 C10  N23  N24
CONECT      N23    2 C22 HN23
CONECT      N24    3 C22 H241 H242
CONECT      N25    2 C21 HN25
CONECT      N26    3 C21 H261 H262
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN13    1 N13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     HN25    1 N25
CONECT     H261    1 N26
CONECT     H262    1 N26
END   
HET    MBC             42
HETSYN     MBC DB 293
HETNAM     MBC 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-FURYL)-1H-BENZIMI
HETNAM   2 MBC DAZOLE-5-CARBOXIMIDAMIDE
FORMUL      MBC    C19 H16 N6 O1

RESIDUE   MBD     17
CONECT      CA1    3 OA1  CA2  CA6
CONECT      OA1    2 CA1  HA1
CONECT      CA2    3 CA1  OA2  CA3
CONECT      OA2    2 CA2  HA2
CONECT      CA3    3 CA2  CB3  CA4
CONECT      CB3    4 CA3 HB31 HB32 HB33
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      HA1    1 OA1
CONECT      HA2    1 OA2
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HB33    1 CB3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
END   
HET    MBD             17
HETSYN     MBD 3-METHYL-BENZENE-1,2-DIOL
HETNAM     MBD 3-METHYLCATECHOL
FORMUL      MBD    C7 H8 O2

RESIDUE   MBF     23
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2   O5   HA
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      H1     1 O1
CONECT      HA     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
END   
HET    MBF             23
HETNAM     MBF 2-DEOXY-2-FLUORO-BETA-D-MANNOSE
FORMUL      MBF    C6 H11 F1 O5

RESIDUE   MBG     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MBG             27
HETNAM     MBG METHYL-BETA-GALACTOSE
FORMUL      MBG    C7 H14 O6

RESIDUE   MBH     28
CONECT      N1     4 N2   C    C1M  CA2
CONECT      N2     3 N1  HN21 HN22
CONECT      C      4 N1   C1   H1   H2A
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1M    4 N1  H1M1 H1M2 H1M3
CONECT      CA2    4 N1   CA1 HA21 HA22
CONECT      CA1    3 CA2  O    HA1
CONECT      O      1 CA1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      HA1    1 CA1
END   
HET    MBH             28
HETNAM     MBH 1-BENZYL-1-METHYL-1-(2-ACETYL)HYDRAZINIUM ION
FORMUL      MBH    C10 H15 N2 O1 1+

RESIDUE   MBN     15
CONECT      C      4 C1   H1   H2A  H3A
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H3A    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    MBN             15
HETNAM     MBN TOLUENE
FORMUL      MBN    C7 H8

RESIDUE   MBO     15
CONECT      HG     1 CE1
CONECT      CE1    3 HG   CE2  CE6
CONECT      CE2    3 CE1  CE3  HE2
CONECT      CE3    3 CE2  CE4  HE3
CONECT      CE4    3 CE3  CE5  CZ
CONECT      CE5    3 CE4  CE6  HE5
CONECT      CE6    3 CE1  CE5  HE6
CONECT      CZ     3 CE4  OZ1  OZ2
CONECT      OZ1    1 CZ
CONECT      OZ2    2 CZ   HZ2
CONECT      HE2    1 CE2
CONECT      HE3    1 CE3
CONECT      HE5    1 CE5
CONECT      HE6    1 CE6
CONECT      HZ2    1 OZ2
END   
HET    MBO             15
HETNAM     MBO MERCURIBENZOIC ACID
FORMUL      MBO    C7 H5 Hg1 O2

RESIDUE   MBP     30
CONECT      C2     3 N3   N2   N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C4'    3 O4'  C2'  C60
CONECT      O4'    1 C4'
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT      C2'    4 C4'  C3'  C12  H2'
CONECT      C12    4 C2' H121 H122 H123
CONECT      N9     2 C4   C8
CONECT      N3     2 C2   C4
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     2 C6   C60
CONECT      C60    4 C4'  O6  H601 H602
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N9   N7   H8
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      H2'    1 C2'
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H7     1 N7
CONECT      H8     1 C8
END   
HET    MBP             30
HETNAM     MBP 1-[(2-AMINO-6,9-DIHYDRO-1H-PURIN-6-YL)OXY]-3-METHYL-2-B
HETNAM   2 MBP UTANOL
FORMUL      MBP    C10 H13 N5 O2

RESIDUE   MBQ     50
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CQ1  HB2  HB3
CONECT      CQ1    3 CB   CQ2  CQ6
CONECT      CQ2    3 CQ1  OQ2  CQ3
CONECT      OQ2    2 CQ2  HQ2
CONECT      CQ3    3 CQ2  CQ4  HQ3
CONECT      CQ4    3 CQ3  OQ4  CQ5
CONECT      OQ4    2 CQ4  HQ4
CONECT      CQ5    3 CQ4  CQ6  NQ5
CONECT      CQ6    3 CQ1  CQ5  HQ6
CONECT      NQ5    3 CQ5  CAD  HQ5
CONECT      CAD    3 NQ5  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  OAA  HAB
CONECT      OAA    1 CAB
CONECT      CAE    4 CAD  OAF HAE1 HAE2
CONECT      OAF    2 CAE  CAG
CONECT      CAG    3 OAF  CAM  CAH
CONECT      CAM    3 CAG  CAL  HAM
CONECT      CAL    3 CAM  CAJ  HAL
CONECT      CAJ    3 CAL  CAK  CAI
CONECT      CAK    4 CAJ HAK3 HAK2 HAK1
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAG  CAI  HAH
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO1
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HQ2    1 OQ2
CONECT      HQ3    1 CQ3
CONECT      HQ4    1 OQ4
CONECT      HQ6    1 CQ6
CONECT      HQ5    1 NQ5
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT     HAK3    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK1    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HO1    1 OXT
END   
HET    MBQ             50
HETNAM     MBQ 2-HYDROXY-5-({1-[(4-METHYLPHENOXY)METHYL]-3-OXOPROP-1-E
HETNAM   2 MBQ NYL}AMINO)-L-TYROSINE
FORMUL      MBQ    C20 H22 N2 O6

RESIDUE   MBR      5
CONECT      C1     4 BR2  BR1  BR3  H1
CONECT      BR2    1 C1
CONECT      BR1    1 C1
CONECT      BR3    1 C1
CONECT      H1     1 C1
END   
HET    MBR              5
HETNAM     MBR TRIBROMOMETHANE
FORMUL      MBR    C1 H1 Br3

RESIDUE   MBS     49
CONECT      C5     4 O6   H51  H52  H53
CONECT      O6     2 C5   C16
CONECT      C16    4 O6   C12 H161 H162
CONECT      C12    2 C16  C4
CONECT      C4     2 C12  C3
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   N1   H21
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1  HO11
CONECT      N1     3 C2   S11  HN1
CONECT      S11    4 N1   O3   O4   C21
CONECT      O3     1 S11
CONECT      O4     1 S11
CONECT      C21    3 S11  C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25  C6
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      C6     3 C24  C32  C36
CONECT      C32    3 C6   C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35  O5
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C6   C35 H361
CONECT      O5     2 C34  C7
CONECT      C7     4 O5   H71  H72  H73
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT     HO11    1 O1
CONECT      HN1    1 N1
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    MBS             49
HETNAM     MBS R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO-
HETNAM   2 MBS 6-METHOXY-HEX-4-YNOIC ACID
FORMUL      MBS    C20 H21 N1 O6 S1

RESIDUE   MBV     81
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C2
CONECT      N1     3 C1   C4   HN1
CONECT      C4     3 N1   C3   C5
CONECT      C2     3 C1   C3   C1A
CONECT      C3     3 C4   C2   C2A
CONECT      C1A    4 C2  H1A1 H1A2 H1A3
CONECT      C2A    4 C3   C3A H2A1 H2A2
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   N2   C7
CONECT      N2     2 C6   C9
CONECT      C9     3 N2   C8   C10
CONECT      C7     3 C6   C8   C1B
CONECT      C8     3 C9   C7   C6B
CONECT      C1B    4 C7   C2B H1B1 H1B2
CONECT      C6B    4 C8  H6B1 H6B2 H6B3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N3   C12
CONECT      N3     3 C11  C14  HN3
CONECT      C14    3 N3   C13  C15
CONECT      C12    3 C11  C13  C6C
CONECT      C13    3 C14  C12  C1C
CONECT      C6C    4 C12 H6C1 H6C2 H6C3
CONECT      C1C    4 C13  C2C H1C1 H1C2
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N4   C17
CONECT      N4     3 C16  C19  HN4
CONECT      C19    3 N4   C18  O20
CONECT      C17    3 C16  C18  C2D
CONECT      C18    3 C19  C17  C1D
CONECT      C2D    4 C17  C3D H2D1 H2D2
CONECT      C1D    4 C18 H1D1 H1D2 H1D3
CONECT      O20    1 C19
CONECT      C3A    4 C2A H3A1 H3A2 H3A3
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    3 C2B  O4B  O5B
CONECT      O4B    2 C3B  H4B
CONECT      O5B    1 C3B
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    3 C2C  O4C  O5C
CONECT      O4C    2 C3C  H4C
CONECT      O5C    1 C3C
CONECT      C3D    4 C2D H3D1 H3D2 H3D3
CONECT      HN1    1 N1
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1A3    1 C1A
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      HC5    1 C5
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT      H10    1 C10
CONECT      HN3    1 N3
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H6C3    1 C6C
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT      H15    1 C15
CONECT      HN4    1 N4
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H1D1    1 C1D
CONECT     H1D2    1 C1D
CONECT     H1D3    1 C1D
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3A3    1 C3A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
xxCONECT      H4B    1 O4B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
xxCONECT      H4C    1 O4C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3D3    1 C3D
END   
HET    MBV             81
HETNAM     MBV MESOBILIVERDIN IV ALPHA
FORMUL      MBV    C33 H38 N4 O6

RESIDUE   MBZ     39
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      O3'    2 C3' HO'3
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      O4'    2 C1'  C4'
CONECT      C5M    4 C6   H71  H72  H73
CONECT      C6     3 C5M  C7   C12
CONECT      C7     3 C6   N7   C9
CONECT      N7     2 C7   C8
CONECT      C8     3 N7   N1   H8
CONECT      N1     3 C1'  C8   C9
CONECT      C9     3 C7   N1   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  H12
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO'3    1 O3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    MBZ             39
HETNAM     MBZ 1-[2-DEOXYRIBOFURANOSYL]-4-METHYL-BENZOIMIDAZOLE-5'-MON
HETNAM   2 MBZ OPHOSPHATE
FORMUL      MBZ    C13 H17 N2 O6 P1

RESIDUE    MC     39
CONECT      C51    3 C5   C81  N4
CONECT      C5     3 C51  C6   O5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   N7
CONECT      C8     3 C7   C81  O8
CONECT      C81    3 C51  C8   C9
CONECT      C9     3 C81  C91  C10
CONECT      C91    3 C9   N4   C1
CONECT      C11    4 C6  H111 H112 H113
CONECT      N4     3 C51  C91  C3
CONECT      N7     3 C7   H71  H72
CONECT      O5     1 C5
CONECT      O8     1 C8
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  C12
CONECT      C12    3 O10  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12 H141 H142
CONECT      C1     4 C91  C2   O0   H1
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 N4   C2   H31  H32
CONECT      N1     3 C2   H11  H12
CONECT      O0     2 C1   H0
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H0     1 O0
END   
HET    MC              39
HETSYN     MC  CARBAMIC ACID 2,6-DIAMINO-1-HYDROXY-5-METHYL-4,7-DIOXO-
HETSYN   2 MC  2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMET
HETSYN   3 MC  HYL ESTER
HETNAM     MC  1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE
FORMUL      MC     C14 H16 N4 O5

RESIDUE   MC1     58
CONECT      S1     2 C2   C5
CONECT      C2     4 S1   C3   C6   C10
CONECT      C3     4 C2   N4   C11  H14
CONECT      N4     3 C3   C5   H13
CONECT      C5     4 S1   N4   C9   H12
CONECT      C6     4 C2   H16  H17  H18
CONECT      C7     3 O8   C9   OG
CONECT      O8     1 C7
CONECT      C9     4 C5   C7   N14  H11
CONECT      C10    4 C2   H19  H20  H21
CONECT      C11    3 C3   O12  O13
CONECT      O12    1 C11
CONECT      O13    1 C11
CONECT      N14    3 C9   C15  H10
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  O25
CONECT      C19    3 C18  C20  H6
CONECT      C20    3 C19  C21  H5
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C17  C21  O23
CONECT      O23    2 C22  C24
CONECT      C24    4 O23 H241 H242 H243
CONECT      O25    2 C18  C26
CONECT      C26    4 O25  H7   H8   H9
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    H24
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 C7   CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    1 C
CONECT      H14    1 C3
CONECT      H13    1 N4
CONECT      H12    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H11    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H10    1 N14
CONECT      H6     1 C19
CONECT      H5     1 C20
CONECT      H4     1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H24    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    MC1             58
HETNAM     MC1 METHICILLIN ACYL-SERINE
FORMUL      MC1    C20 H25 N3 O9 S1 2-

RESIDUE   MC2     63
CONECT      O2     1 C11
CONECT      C11    3 O2   N6   C10
CONECT      N6     3 C11  C19  HN6
CONECT      C19    3 N6   C21  C17
CONECT      C21    3 C19  C20  H21
CONECT      C20    3 C21  C25  C18
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C18    3 C20  C22  C16
CONECT      C22    3 C23  C18  H22
CONECT      C17    3 C19  C16  H17
CONECT      C16    3 C18  C17  H16
CONECT      C10    4 C11  C12  N2   H10
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N3  H141 H142
CONECT      N3     3 C14  C15  HN3
CONECT      C15    3 N3   N5   N4
CONECT      N5     2 C15  HN5
CONECT      N4     3 C15 HN41 HN42
CONECT      N2     3 C10  C2   HN2
CONECT      C2     3 N2   O1   C1
CONECT      O1     1 C2
CONECT      C1     4 C2   N1   C3   H1
CONECT      N1     3 C1  HN11 HN12
CONECT      C3     4 C1   C4   H31  H32
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C7   C8   H9
CONECT      C8     3 C9   C6   H8
CONECT      C6     3 C4   C8   H6
CONECT      HN6    1 N6
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
END   
HET    MC2             63
HETNAM     MC2 N2-(L-PHENYLALANYL)-N1-(NAPHTHALENYL)-L-ARIGNINAMIDE
FORMUL      MC2    C25 H30 N6 O2

RESIDUE   MC3    118
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O31    1 C31
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    MC3            118
HETNAM     MC3 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      MC3    C36 H72 N1 O8 P1

RESIDUE   MC9     70
CONECT      O2     2 C3   HO2
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   C10  H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    3 C20  C23  H22
CONECT      C24    4 C25  O3   C23  H24
CONECT      C21    4 C20 H211 H212 H213
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C25  C26 H271 H272
CONECT      O3     2 C24  HO3
CONECT      C23    3 C22  C24  H23
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HO3    1 O3
CONECT      H23    1 C23
END   
HET    MC9             70
HETSYN     MC9 (1S,5Z,7Z,17ALPHA,22E)-24-CYCLOPROPYL-9,10-SECOCHOLA-5,
HETSYN   2 MC9 7,10,22-TETRAENE-1,3,24-TRIOL; 1-ALPHA,24S-(OH)2-22-ENE
HETSYN   3 MC9 -26,27-DEHYDROVITAMIN D3
HETNAM     MC9 CALCIPOTRIOL
FORMUL      MC9    C27 H40 O3

RESIDUE   MCA     95
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   HOC
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   HOM
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  H7
CONECT      CP9    4 CPA  H91  H92  H93
CONECT      CP8    4 CPA  H81  H82  H83
CONECT      OP3    2 CP7  HO3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HN2
CONECT      CP5    4 NP2  CP4  H51  H52
CONECT      CP4    4 CP5  CP3  H41  H42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HN1
CONECT      CP2    4 NP1  CP1  H21  H22
CONECT      CP1    4 CP2  S    H11  H12
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   HOW
CONECT      O33    2 P3   HOX
CONECT      S      2 CP1  CS1
CONECT      CS1    3 S    OS1  CS2
CONECT      OS1    1 CS1
CONECT      CS2    4 CS1  CS3  CS4  HS2
CONECT      CS3    4 CS2  H31  H32  H33
CONECT      CS4    3 CS2  OS4  OS5
CONECT      OS4    2 CS4  HO4
CONECT      OS5    1 CS4
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HOC    1 O12
xxCONECT      HOM    1 O22
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      H7     1 CP7
CONECT      H91    1 CP9
CONECT      H92    1 CP9
CONECT      H93    1 CP9
CONECT      H81    1 CP8
CONECT      H82    1 CP8
CONECT      H83    1 CP8
CONECT      HO3    1 OP3
CONECT      HN2    1 NP2
CONECT      H51    1 CP5
CONECT      H52    1 CP5
CONECT      H41    1 CP4
CONECT      H42    1 CP4
CONECT      HN1    1 NP1
CONECT      H21    1 CP2
CONECT      H22    1 CP2
CONECT      H11    1 CP1
CONECT      H12    1 CP1
xxCONECT      HOW    1 O32
xxCONECT      HOX    1 O33
CONECT      HS2    1 CS2
CONECT      H31    1 CS3
CONECT      H32    1 CS3
CONECT      H33    1 CS3
xxCONECT      HO4    1 OS4
END   
HET    MCA             95
HETNAM     MCA METHYLMALONYL-COENZYME A
FORMUL      MCA    C25 H40 N7 O19 P3 S1

RESIDUE   MCB      7
CONECT      CA     4 C    HA1  HA2 HA1A
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HA1A    1 CA
CONECT      H      1 C
END   
HET    MCB              7
HETNAM     MCB METHYLENE CARBONYL GROUP
FORMUL      MCB    C2 H4 O1

RESIDUE   MCD     97
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7 HOP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5 HNP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2 HNP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  CPS HP11 HP12
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      CPS    4 CP1  CS1 HPS1 HPS2
CONECT      CS1    3 CPS  OS1  CS2
CONECT      OS1    1 CS1
CONECT      CS2    4 CS1  CS3  CS4  HS2
CONECT      CS3    4 CS2 HS31 HS32 HS33
CONECT      CS4    3 CS2  OS4  OS5
CONECT      OS4    1 CS4
CONECT      OS5    2 CS4 HOS5
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT     HOP3    1 OP3
CONECT     HNP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HNP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     HPS1    1 CPS
CONECT     HPS2    1 CPS
CONECT      HS2    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT     HS33    1 CS3
xxCONECT     HOS5    1 OS5
END   
HET    MCD             97
HETNAM     MCD METHYLMALONYL(CARBADETHIA)-COENZYME A
FORMUL      MCD    C26 H42 N7 O19 P3

RESIDUE   MCE      8
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   CL   H21  H22
CONECT      CL     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    MCE              8
HETNAM     MCE CHLOROETHYL GROUP
FORMUL      MCE    C2 H5 Cl1

RESIDUE   MCG     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   CM
CONECT      C      3 CA   O    OXT
CONECT      CB     3 CA   CG1  CG2
CONECT      CG1    3 CB   CD1  HG1
CONECT      CG2    3 CB   CD2  HG2
CONECT      CD1    3 CG1  CE   HD1
CONECT      CD2    3 CG2  CE   HD2
CONECT      CE     3 CD1  CD2  CZ
CONECT      CZ     3 CE   OH2  OH1
CONECT      OH2    2 CZ   HH2
CONECT      OH1    1 CZ
CONECT      O      1 C
CONECT      OXT    2 C    HT
CONECT      CM     4 CA   HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HH2    1 OH2
CONECT      HT     1 OXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    MCG             26
HETSYN     MCG 4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID
HETNAM     MCG (S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE
FORMUL      MCG    C10 H11 N1 O4

RESIDUE   MCI     48
CONECT      C2     3 C1   C3   C12
CONECT      C1     3 C2   C6   H11
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C12    4 C2   C13 H121 H122
CONECT      C13    4 C12  C16 H131 H132
CONECT      C16    4 C13  C19  C23 H161
CONECT      C19    4 C16  S20 H191 H192
CONECT      S20    2 C19  HS
CONECT      C23    3 C16  O25  N26
CONECT      O25    1 C23
CONECT      N26    2 C23  C27
CONECT      C27    3 N26  C28  C31
CONECT      C28    3 C27  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28  H30
CONECT      C31    3 C27  C33  S36
CONECT      C33    3 C31  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C34  S36  C37
CONECT      S36    2 C31  C35
CONECT      C37    4 C35  N38 H371 H372
CONECT      N38    3 C37  C41  N44
CONECT      C41    3 N38  N42 H411
CONECT      N42    2 C41  N43
CONECT      N43    2 N42  N44
CONECT      N44    2 N38  N43
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HS     1 S20
xxCONECT      H30    1 O30
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H411    1 C41
END   
HET    MCI             48
HETSYN     MCI MERCAPTOCARBOXYLATE INHIBITOR
HETNAM     MCI (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-
HETNAM   2 MCI YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID
FORMUL      MCI    C19 H19 N5 O3 S2

RESIDUE   MCL     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CX1  HZ
CONECT      CX1    4 NZ   C1   CX2  HX1
CONECT      C1     4 CX1  H11  H12  H13
CONECT      CX2    3 CX1  O1   O2
CONECT      O1     2 CX2  HO1
CONECT      O2     1 CX2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HX1    1 CX1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    MCL             33
HETNAM     MCL NZ-(1-CARBOXYETHYL)-LYSINE
FORMUL      MCL    C9 H18 N2 O4

RESIDUE   MCM     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     3 N    C2   C9
CONECT      C2     3 CA   C3   H2
CONECT      C3     3 C2   C7   O1
CONECT      C4     3 C5   O1   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C3   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 CA   C8   H9
CONECT      C10    4 C6  H101 H102 H103
CONECT      O1     2 C3   C4
CONECT      O2     1 C4
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    MCM             22
HETSYN     MCM 7-AMINO-4-METHYLCOUMARIN
HETNAM     MCM 7-AMINO-4-METHYL-CHROMEN-2-ONE
FORMUL      MCM    C10 H9 N1 O2

RESIDUE   MCN     66
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2D  O4D  H1'
CONECT      C2D    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2D HO2'
CONECT      C3'    4 C2D  C4D  O3'  H3'
CONECT      C4D    4 C3'  O4D  C5'  H4'
CONECT      O4D    2 C1'  C4D
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4D  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C10
CONECT      C10    4 O3B  C9' H101 H102
CONECT      C9'    4 C10  C8'  O9'  H9'
CONECT      C8'    3 C9'  S8'  C7'
CONECT      S8'    2 C8'  HS8
CONECT      C7'    3 C8'  S7'  C6'
CONECT      S7'    2 C7'  HS7
CONECT      C6'    3 C7'  C7   N5'
CONECT      C7     3 C6'  O9'  N8'
CONECT      O9'    2 C9'  C7
CONECT      N5'    2 C6'  C4A
CONECT      C4A    3 N5'  C4B  C4'
CONECT      N8'    2 C7   C4B
CONECT      C4B    3 C4A  N8'  N1'
CONECT      N1'    2 C4B  C2'
CONECT      C2'    3 N1'  N2'  N3'
CONECT      N2'    3 C2' HN21 HN22
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C4A  N3'  O4'
CONECT      O4'    2 C4'  HO4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2D
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4D
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9'    1 C9'
CONECT      HS8    1 S8'
CONECT      HS7    1 S7'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT      HO4    1 O4'
END   
HET    MCN             66
HETNAM     MCN PTERIN CYTOSINE DINUCLEOTIDE
FORMUL      MCN    C19 H22 N8 O13 P2 S2

RESIDUE   MCO     29
CONECT      O2     1 C9
CONECT      C9     3 O2   O3   C8
CONECT      O3     2 C9  HO31
CONECT      C8     4 C9   C7   N   HC81
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C5     4 C6   N   HC51 HC52
CONECT      N      3 C8   C5   C4
CONECT      C4     3 N    O1   C2
CONECT      O1     1 C4
CONECT      C2     4 C4   C3   C1  HC21
CONECT      C3     4 C2  HC31 HC32 HC33
CONECT      C1     4 C2   S   HC11 HC12
CONECT      S      2 C1   HS1
CONECT     HO31    1 O3
CONECT     HC81    1 C8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HS1    1 S
END   
HET    MCO             29
HETNAM     MCO 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXY
HETNAM   2 MCO LIC ACID
FORMUL      MCO    C9 H15 N1 O3 S1

RESIDUE   MCP     23
CONECT      N      3 C1   C5   HN
CONECT      C1     4 N    C2   C6   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 N    C4   H51  H52
CONECT      C6     3 C1   O1   O2
CONECT      O1     1 C6
CONECT      O2     2 C6   HO2
CONECT      C7     4 C3   H71  H72  H73
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    MCP             23
HETNAM     MCP 2-CARBOXY-4-METHYLPIPERIDINE
FORMUL      MCP    C7 H13 N1 O2

RESIDUE   MCR      9
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   S2   H21  H22
CONECT      S2     2 C2   HS2
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HS2    1 S2
END   
HET    MCR              9
HETSYN     MCR MERCAPTOACETIC ACID
HETNAM     MCR SULFANYLACETIC ACID
FORMUL      MCR    C2 H4 O2 S1

RESIDUE   MCS     22
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   SAI HBC1 HBC2
CONECT      SAI    2 CB   CAK
CONECT      CAK    3 SAI  OAC  CAG
CONECT      OAC    1 CAK
CONECT      CAG    4 CAK  CAJ HAG1 HAG2
CONECT      CAJ    3 CAG  OAE  OAB
CONECT      OAE    2 CAJ  HAE
CONECT      OAB    1 CAJ
CONECT      OXT    2 C    HOT
CONECT      HA     1 CA
CONECT      HOT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
xxCONECT      HAE    1 OAE
END   
HET    MCS             22
HETNAM     MCS MALONYL CYSTEINE
FORMUL      MCS    C6 H9 N1 O5 S1

RESIDUE   MCT     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      4 C1   H1   H2A  H3
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H3     1 C
END   
HET    MCT             17
HETSYN     MCT 4-METHYL-1,2-BENZENEDIOL
HETNAM     MCT 4-METHYLCATECHOL
FORMUL      MCT    C7 H8 O2

RESIDUE   MCY     32
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5' HO5'
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HO5'    1 O5'
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
END   
HET    MCY             32
HETNAM     MCY 5-METHYL-2'-DEOXYCYTIDINE
FORMUL      MCY    C10 H15 N3 O4

RESIDUE   MD1     73
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O3B    2 PB   PA
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3A    2 PB   C10
CONECT      C10    4 O3A  C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  H1
CONECT      C12    3 C11  S12  C13
CONECT      S12    2 C12  H12
CONECT      C13    3 C12  S13  C14
CONECT      S13    2 C13  H13
CONECT      C14    4 C13  N15  C7   H14
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C15  C20
CONECT      C15    3 C16  O14  N17
CONECT      O14    1 C15
CONECT      N17    3 C15  C17  H17
CONECT      C17    3 N17  N16  N18
CONECT      N16    3 C17 H161 H162
CONECT      N18    2 C17  C20
CONECT      C20    3 C16  N18  N8
CONECT      N8     2 C20  C7
CONECT      C7     3 C14  N8   H7
CONECT      PA     4 O3B  O1A  O2A  O5'
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
xxCONECT      H1B    1 O1B
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H1     1 O11
CONECT      H12    1 S12
CONECT      H13    1 S13
CONECT      H14    1 C14
CONECT      H15    1 N15
CONECT      H17    1 N17
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H7     1 C7
xxCONECT      H1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
END   
HET    MD1             73
HETNAM     MD1 PHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO-PT
HETNAM   2 MD1 ERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL ESTER
HETNAM   3 MD1  GUANYLATE ESTER
FORMUL      MD1    C20 H26 N10 O13 P2 S2

RESIDUE   MD2     34
CONECT      C1     3 C2  HC11 HC1A
CONECT      C6     4 C7   N5  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C11    4 C12  N10 H111 H112
CONECT      C12    3 C11  C13 HC12
CONECT      C2     2 C1   C3
CONECT      C3     3 C2   C4   HC3
CONECT      C4     4 C3   N5  HC41 HC42
CONECT      N5     3 C6   C4   HN5
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   N10 HC91 HC92
CONECT      N10    3 C11  C9  HN10
CONECT      C13    2 C12  C14
CONECT      C14    3 C13 H141 H142
CONECT     HC11    1 C1
CONECT     HC1A    1 C1
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HC12    1 C12
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HN5    1 N5
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HN10    1 N10
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    MD2             34
HETSYN     MD2 MDL72527
HETNAM     MD2 N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE
FORMUL      MD2    C12 H20 N2

RESIDUE   MDA     25
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C3'  O3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C3'    4 C3  H3'1 H3'2 H3'3
CONECT      O1     2 C1   HO1
CONECT      O5     2 C1   C5
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    MDA             25
HETNAM     MDA 2,6-DIDEOXY-3 C-METHYL-D-RIBOPYRANOSIDE
FORMUL      MDA    C7 H14 O4

RESIDUE   MDC     49
CONECT      C1     4 C2   C5   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   N4
CONECT      O3     1 C3
CONECT      N4     3 C3   C5   C6
CONECT      C5     3 C1   N4   O5
CONECT      O5     1 C5
CONECT      C6     3 N4   C7   H6
CONECT      C7     3 C6   N8   H7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O9   C13
CONECT      O9     1 C9
CONECT      O11    2 C12  C28
CONECT      C12    3 O11  O12  C13
CONECT      O12    1 C12
CONECT      C13    3 C9   C12  C14
CONECT      C14    3 C13  C24  H14
CONECT      C24    3 C14  C28  C15
CONECT      C28    3 O11  C24  C18
CONECT      C15    3 C24  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N17  C18
CONECT      N17    3 C17  C19  C21
CONECT      C18    3 C28  C17  H18
CONECT      C19    4 N17  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 N17  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    MDC             49
HETNAM     MDC N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARB
HETNAM   2 MDC OXAMIDE
FORMUL      MDC    C20 H21 N3 O5

RESIDUE   MDD      9
CONECT      OA4    1 CA5
CONECT      CA5    3 OA4  CA6  HA5
CONECT      CA6    4 CA5  CA7 HA61 HA62
CONECT      CA7    3 CA6  OA8  HA7
CONECT      OA8    1 CA7
CONECT      HA5    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT      HA7    1 CA7
END   
HET    MDD              9
HETNAM     MDD MALONALDEHYDE
FORMUL      MDD    C3 H4 O2

RESIDUE   MDE    118
CONECT      P1A    4 O1A  O2A  O5B  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4B  C3B  H4'
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H1'
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H4
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    3 C5A  C8A  HN7
CONECT      C8A    3 N9A  N7A  H8
CONECT      C2B    4 C1B  O2B  C3B  H1
CONECT      O2B    2 C2B  H2
CONECT      C3B    4 C4B  C2B  O3B  H3
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7B  O8B  O9B
CONECT      O7B    2 P3B  H7'
CONECT      O8B    2 P3B  H8'
CONECT      O9B    1 P3B
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    3 CBP  OAP  C9P
CONECT      OAP    1 CAP
CONECT      C9P    4 CAP  O9P  N8P  H9
CONECT      O9P    2 C9P  HO9
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1'
CONECT      C1'    3 S1P  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  SG   C6'  H5'
CONECT      SG     2 C5'  CB
CONECT      CB     4 SG   CB1  HB1  HB2
CONECT      CB1    3 CB   OB1 HB11
CONECT      OB1    1 CB1
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  C10 H9'1 H9'2
CONECT      C10    4 C9' H101 H102 H103
xxCONECT      HO2    1 O2A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H4'    1 C4B
CONECT      H1'    1 C1B
CONECT      H4     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      HN7    1 N7A
CONECT      H8     1 C8A
CONECT      H1     1 C2B
CONECT      H2     1 O2B
CONECT      H3     1 C3B
xxCONECT      H7'    1 O7B
xxCONECT      H8'    1 O8B
xxCONECT      HO5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H9     1 C9P
CONECT      HO9    1 O9P
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H5'    1 C5'
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB11    1 CB1
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    MDE            118
HETNAM     MDE 5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A
FORMUL      MDE    C33 H55 N7 O18 P3 S2 1+

RESIDUE   MDG     48
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     4 N9   N7   H81  H82
CONECT      N7     3 C8   CM7  C5
CONECT      CM7    4 N7  HM71 HM72 HM73
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    MDG             48
HETNAM     MDG 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE
FORMUL      MDG    C11 H19 N5 O11 P2

RESIDUE   MDH     17
CONECT      N      3 CM   CA   H
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     3 CA   CG   HB
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      H      1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
END   
HET    MDH             17
HETNAM     MDH N-METHYLDEHYDROBUTYRINE
FORMUL      MDH    C5 H9 N1 O2

RESIDUE   MDL     69
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   C6   HN2
CONECT      C6     4 N2   C7   C55  H6
CONECT      C7     3 C6   N8   O9
CONECT      N8     3 C7   C11  C18
CONECT      O9     1 C7
CONECT      C11    4 N8   C12 H111 H112
CONECT      C12    4 C11  C15 H121 H122
CONECT      C15    4 C12  C18 H151 H152
CONECT      C18    4 N8   C15  C21  H18
CONECT      C21    3 C18  N23  O24
CONECT      N23    3 C21  C25  HN3
CONECT      O24    1 C21
CONECT      C25    4 N23  C26  C44  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  C30  C31
CONECT      C30    3 C27  N33  H30
CONECT      C31    3 C27  C32  C37
CONECT      C32    3 C31  N33  C34
CONECT      N33    3 C30  C32 HN33
CONECT      C34    3 C32  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C31  C36  H37
CONECT      C44    3 C25  O46  C47
CONECT      O46    1 C44
CONECT      C47    4 C44  F48  F49  C50
CONECT      F48    1 C47
CONECT      F49    1 C47
CONECT      C50    4 C47  F51  F52  F53
CONECT      F51    1 C50
CONECT      F52    1 C50
CONECT      F53    1 C50
CONECT      C55    4 C6   C57 H551 H552
CONECT      C57    3 C55  C60  C64
CONECT      C60    3 C57  C61  H60
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C57  C63  H64
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 C18
CONECT      HN3    1 N23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H30    1 C30
CONECT     HN33    1 N33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT      H60    1 C60
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H64    1 C64
END   
HET    MDL             69
HETNAM     MDL [DEHYDROXY-N-METHYL-TYROSYL-PROLINYL]-[4,4,5,5,5-PENTAF
HETNAM   2 MDL LUORO-3-OXY-1-[3-INDOLYL]-PENT-2-YL]AMINE
FORMUL      MDL    C28 H29 F5 N4 O3

RESIDUE   MDM     48
CONECT      C1     4 C2   O5   O3'  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C7'    4 O1' H7'1 H7'2 H7'3
CONECT      O1'    2 C1'  C7'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C1   C3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT     HO2'    1 O2'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    MDM             48
HETNAM     MDM METHYL-O3-(ALPHA-D-MANNOSE)-ALPHA-D-MANNOSE
FORMUL      MDM    C13 H24 O11

RESIDUE   MDN     15
CONECT      O3     2 P1   HO3
CONECT      P1     4 O3   O1   O2   C4
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      C4     4 P1   P5   H41  H42
CONECT      P5     4 C4   O6   O7   O8
CONECT      O6     1 P5
CONECT      O7     2 P5   HO7
CONECT      O8     2 P5   HO8
xxCONECT      HO3    1 O3
xxCONECT      HO2    1 O2
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
END   
HET    MDN             15
HETNAM     MDN METHYLENEDIPHOSPHONIC ACID
FORMUL      MDN    C1 H6 O6 P2

RESIDUE   MDO     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C1   CB   HCA
CONECT      C1     3 CA   N2   N3
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     2 C2   HO2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO2    1 O2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    MDO             27
HETSYN     MDO 4-METHYLIDENE-5-ONE; PEPTIDE DERIVED CHROMOPHORE
HETNAM     MDO {2-[(1S)-1-AMINOETHYL]-5-HYDROXY-4-METHYL-1H-IMIDAZOL-1
HETNAM   2 MDO -YL}ACETIC ACID
FORMUL      MDO    C8 H13 N3 O3

RESIDUE   MDP     40
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C10  C11
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C7
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 O3   C8   C9   H7
CONECT      C8     3 C7   O8   O9
CONECT      O8     1 C8
CONECT      O9     2 C8   HO9
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    3 N2   O10  O11
CONECT      O10    1 C10
CONECT      O11    2 C10  H11
CONECT      C11    4 N2  H111 H112 H113
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      HO9    1 O9
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H11    1 O11
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    MDP             40
HETNAM     MDP N-CARBOXY-N-METHYL-MURAMIC ACID
FORMUL      MDP    C11 H19 N1 O9

RESIDUE   MDR     32
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C6     3 C6'  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O4'    2 C1'  C4'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
END   
HET    MDR             32
HETNAM     MDR 9-(2-DEOXY-BETA-D-RIBOFURANOSYL)-6-METHYLPURINE
FORMUL      MDR    C11 H14 N4 O3

RESIDUE   MDW     48
CONECT      C3     3 C2   C4   H28
CONECT      C2     3 C3   O1   C7
CONECT      O1     2 C2   H27
CONECT      C7     3 C2   O12  C6
CONECT      O12    2 C7   C13
CONECT      C13    4 O12  H35  H36  H37
CONECT      C6     3 C7   C5   H29
CONECT      C5     3 C6   C8   C4
CONECT      C8     4 C5   C14  N9   H30
CONECT      C14    3 C8   O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  O17  H38
CONECT      O17    2 N16  H39
CONECT      C4     3 C3   C5   C10
CONECT      C10    4 C4   C11  H31  H32
CONECT      C11    4 C10  N9   H33  H34
CONECT      N9     3 C8   C11  S18
CONECT      S18    4 N9   O40  O41  C19
CONECT      O40    1 S18
CONECT      O41    1 S18
CONECT      C19    3 S18  C20  C24
CONECT      C20    3 C19  C21  H48
CONECT      C21    3 C20  C22  H42
CONECT      C22    3 C21  O25  C23
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  H45  H46  H47
CONECT      C23    3 C22  C24  H43
CONECT      C24    3 C19  C23  H44
CONECT      H28    1 C3
CONECT      H27    1 O1
CONECT      H35    1 C13
CONECT      H36    1 C13
CONECT      H37    1 C13
CONECT      H29    1 C6
CONECT      H30    1 C8
CONECT      H38    1 N16
CONECT      H39    1 O17
CONECT      H31    1 C10
CONECT      H32    1 C10
CONECT      H33    1 C11
CONECT      H34    1 C11
CONECT      H48    1 C20
CONECT      H42    1 C21
CONECT      H45    1 C26
CONECT      H46    1 C26
CONECT      H47    1 C26
CONECT      H43    1 C23
CONECT      H44    1 C24
END   
HET    MDW             48
HETSYN     MDW 6-HYDROXY-7-METHOXY-2-(4-METHOXY-BENZENESULFONYL)-1,2,3
HETSYN   2 MDW ,4,-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID HYDROXYAM
HETSYN   3 MDW IDE
HETNAM     MDW (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFON
HETNAM   2 MDW YL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE
FORMUL      MDW    C18 H20 N2 O7 S1

RESIDUE   MDZ     51
CONECT      O43    1 C31
CONECT      C31    3 O43  O42  C30
CONECT      O42    2 C31  H42
CONECT      C30    4 C31  O29  C32  H30
CONECT      O29    2 C30  C13
CONECT      C13    3 O29  O18  C12
CONECT      O18    1 C13
CONECT      C12    4 C13  C16  N11  H12
CONECT      C16    4 C12  S17  C25  H16
CONECT      S17    2 C16  HS1
CONECT      C25    4 C16 H251 H252 H253
CONECT      N11    3 C12  C10  H11
CONECT      C10    3 N11  O15  C7
CONECT      O15    1 C10
CONECT      C7     4 C10  C4  H7C1 H7C2
CONECT      C4     4 C7   C3  H4C1 H4C2
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   N14  C1   H2
CONECT      N14    3 C2  H141 H142
CONECT      C1     3 C2   O20  O19
CONECT      O20    1 C1
CONECT      O19    2 C1   H19
CONECT      C32    4 C30  C37  C33  H32
CONECT      C37    4 C32 H371 H372 H373
CONECT      C33    4 C32 H331 H332 H333
CONECT      H42    1 O42
CONECT      H30    1 C30
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H11    1 N11
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H2     1 C2
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H19    1 O19
CONECT      H32    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      HS1    1 S17
END   
HET    MDZ             51
HETNAM     MDZ N~6~-METHYL-6-OXO-L-LYSINE - 2-[(3-MERCAPTOBUTANOYL)OXY
HETNAM   2 MDZ ]-3-METHYLBUTANOIC ACID
FORMUL      MDZ    C15 H26 N2 O7 S1

RESIDUE   ME2     26
CONECT      C7     4 C6   H71  H72  H73
CONECT      C6     4 C7   O3   H61  H62
CONECT      O3     2 C6   C5
CONECT      C5     4 O3   C4   H51  H52
CONECT      C4     4 C5   O2   H41  H42
CONECT      O2     2 C4   C3
CONECT      C3     4 O2   C2   H31  H32
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H11  H12  H13
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    ME2             26
HETNAM     ME2 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE
FORMUL      ME2    C7 H16 O3

RESIDUE   ME3     54
CONECT      O5     1 C24
CONECT      C24    3 O5   O4   C6
CONECT      O4     2 C24  C25
CONECT      C25    4 O4   C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      C6     4 C24  C7   C5   RU1
CONECT      C7     4 C6   C8   RU1  H7
CONECT      C8     4 C7   C9   RU1 H8C1
CONECT      C9     4 C8   C5   RU1 H9C1
CONECT      C5     4 C6   C9   RU1 H5C1
CONECT      C4     3 RU1  O3  H4C1
CONECT      O3     1 C4
CONECT      N1     3 RU1  C10  C11
CONECT      C10    3 N1   C3   C17
CONECT      C3     3 C10  N3   C22
CONECT      N3     3 RU1  C3   C2
CONECT      C22    3 C3   C23  C21
CONECT      C23    3 C22  C1   H23
CONECT      C1     3 C23  C2   HA
CONECT      C2     3 N3   C1   H2
CONECT      C21    3 C22  C20  C18
CONECT      C20    3 C21  O2   N2
CONECT      O2     1 C20
CONECT      N2     3 C20  C19  HB
CONECT      C19    3 N2   O1   C18
CONECT      O1     1 C19
CONECT      C18    3 C21  C19  C17
CONECT      C17    3 C10  C18  C16
CONECT      C16    3 C17  C11  C15
CONECT      C11    3 N1   C16  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O6   C15
CONECT      O6     2 C14  H6
CONECT      C15    3 C16  C14  H15
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H9C1    1 C9
CONECT     H5C1    1 C5
CONECT     H4C1    1 C4
CONECT      H23    1 C23
CONECT      HA     1 C1
CONECT      H2     1 C2
CONECT      HB     1 N2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H6     1 O6
CONECT      H15    1 C15
END   
HET    ME3             54
HETNAM     ME3 RUTHENIUM-PYRIDOCARBAZOLE-3
FORMUL      ME3    C26 H18 N3 O6 Ru1

RESIDUE   MEA     26
CONECT      C1     4 N   H1C1 H1C2 H1C3
CONECT      N      3 C1   C3   H
CONECT      C3     4 N    C    C'   H3
CONECT      C      3 C3   O    OXT
CONECT      O      1 C
CONECT      C'     4 C3   C1' H'C1 H'C2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      OXT    2 C    HXT
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H      1 N
CONECT      H3     1 C3
CONECT     H'C1    1 C'
CONECT     H'C2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HXT    1 OXT
END   
HET    MEA             26
HETNAM     MEA N-METHYLPHENYLALANINE
FORMUL      MEA    C10 H13 N1 O2

RESIDUE   MEB     12
CONECT      C1     3 C2   C3   C1'
CONECT      C2     3 C1   H2   H21
CONECT      C3     4 C1   H3   H31  H32
CONECT      C1'    4 C1  H1'1 H1'2 H1'3
CONECT      H2     1 C2
CONECT      H21    1 C2
CONECT      H3     1 C3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
END   
HET    MEB             12
HETNAM     MEB ONE HALF OF PARA-XYLENE
FORMUL      MEB    C4 H8

RESIDUE   MEC     16
CONECT      C2     4 O1   H23  H22  H21
CONECT      O1     2 C2   C3
CONECT      C3     3 O1   O2   N1
CONECT      O2     1 C3
CONECT      N1     3 C3   C4   H1
CONECT      C4     4 N1   C5   H42  H41
CONECT      C5     4 C4   H53  H52  H51
CONECT      H23    1 C2
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H1     1 N1
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H53    1 C5
CONECT      H52    1 C5
CONECT      H51    1 C5
END   
HET    MEC             16
HETNAM     MEC ETHYL-CARBAMIC ACID METHYL ESTER
FORMUL      MEC    C4 H9 N1 O2

RESIDUE   MED     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    MED             20
HETNAM     MED D-METHIONINE
FORMUL      MED    C5 H11 N1 O2 S1

RESIDUE   MEE      6
CONECT      C      4 S    H1   H2   H3
CONECT      S      2 C    HS
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      HS     1 S
END   
HET    MEE              6
HETNAM     MEE METHANETHIOL
FORMUL      MEE    C1 H4 S1

RESIDUE   MEG     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   C1   HB
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     4 CB   H11  H12  H13
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HE2    1 OE2
END   
HET    MEG             22
HETSYN     MEG 2S,3R-2-AMINO-3-METHYLPENTANEDIOIC ACID
HETNAM     MEG (2S,3R)-3-METHYL-GLUTAMIC ACID
FORMUL      MEG    C6 H11 N1 O4

RESIDUE   MEI     47
CONECT      C1     4 O1  H11A H12A  H13
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   C4   C5
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   H41  H42  H43
CONECT      C5     4 C2   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  O2   O3
CONECT      O2     2 C16  HO2
CONECT      O3     1 C16
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      HO2    1 O2
END   
HET    MEI             47
HETSYN     MEI METOPRENIC ACID
HETNAM     MEI (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC A
HETNAM   2 MEI CID
FORMUL      MEI    C16 H28 O3

RESIDUE   MEL     62
CONECT      C1     4 C2   C6   C8   H11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      N7     3 C8   C28  H71
CONECT      C8     4 C1   N7   C9   H81
CONECT      C9     3 C8   O0   N11
CONECT      O0     1 C9
CONECT      N11    3 C9   C12  C27
CONECT      C12    4 N11  C13  C26 H121
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16 H151
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C17  C21 H221
CONECT      C23    3 C20  N24  N25
CONECT      N24    2 C23 H241
CONECT      N25    3 C23 H251 H252
CONECT      C26    4 C12  C27 H261 H262
CONECT      C27    4 N11  C26 H271 H272
CONECT      C28    4 N7   C29 H281 H282
CONECT      C29    3 C28  O30  O31
CONECT      O30    2 C29 H301
CONECT      O31    1 C29
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 N7
CONECT      H81    1 C8
CONECT     H121    1 C12
CONECT     H151    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 N24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
xxCONECT     H301    1 O30
END   
HET    MEL             62
HETSYN     MEL MELAGATRAN (ASTRA-ZENECA)
HETNAM     MEL [((1R)-2-{(2S)-2-[({4-[AMINO(IMINO)METHYL]BENZYL}AMINO)
HETNAM   2 MEL CARBONYL]AZETIDINYL}-1-CYCLOHEXYL-2-OXOETHYL)AMINO]ACET
HETNAM   3 MEL IC ACID
FORMUL      MEL    C22 H31 N5 O4

RESIDUE   MEN     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   CE2  HD2
CONECT      CE2    4 ND2 HE21 HE22 HE23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 ND2
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HXT    1 OXT
END   
HET    MEN             20
HETNAM     MEN N-METHYL ASPARAGINE
FORMUL      MEN    C5 H10 N2 O3

RESIDUE   MEO      2
END   
HET    MEO              2
HETNAM     MEO OXYGENS BOUND TO MET SD
FORMUL      MEO    O2

RESIDUE   MEP     42
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C3M  C2'  H3'
CONECT      C3M    4 C3' HO3' H3T2 H3T3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2' HA'1 HA'2 HA'3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 C3M
CONECT     H3T2    1 C3M
CONECT     H3T3    1 C3M
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
END   
HET    MEP             42
HETNAM     MEP PHOSPHORIC ACID MONO-[4-METHOXY-3-METHYL-5-(5-METHYL-2,
HETNAM   2 MEP 4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN
HETNAM   3 MEP -2-YLMETHYL] ESTER
FORMUL      MEP    C12 H19 N2 O8 P1

RESIDUE   MEQ     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD   CE  HE21
CONECT      CE     4 NE2  HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT     HE21    1 NE2
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    MEQ             23
HETNAM     MEQ N5-METHYLGLUTAMINE
FORMUL      MEQ    C6 H12 N2 O3

RESIDUE   MER     54
CONECT      C7     3 C6   O7   O71
CONECT      C2     4 C3   S21  C1   HC2
CONECT      C6     4 C7   C5   C61  HC6
CONECT      C5     4 C6   N4   C1   HC5
CONECT      C3     3 C2   N4   C31
CONECT      O7     1 C7
CONECT      C61    4 C6   O62  C62 HC16
CONECT      O62    2 C61 HO26
CONECT      C62    4 C61 H621 H622 H623
CONECT      N4     2 C5   C3
CONECT      C31    3 C3   O31  O32
CONECT      O31    1 C31
CONECT      O32    2 C31 HO23
CONECT      S21    2 C2   C1A
CONECT      C1A    4 S21  C4A  C2A HCA1
CONECT      C4A    4 C1A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  N3A  C6A HCA5
CONECT      C1     4 C2   C5   C11  HC1
CONECT      N3A    3 C5A  C2A HNA3
CONECT      C11    4 C1  H111 H112 H113
CONECT      C2A    4 C1A  N3A H2A1 H2A2
CONECT      C6A    3 C5A  N7A  O6A
CONECT      N7A    3 C6A  C8A  C9A
CONECT      O6A    1 C6A
CONECT      C8A    4 N7A H8A1 H8A2 H8A3
CONECT      C9A    4 N7A H9A1 H9A2 H9A3
CONECT      O71    2 C7   HO'
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT     HC16    1 C61
CONECT     HO26    1 O62
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
xxCONECT     HO23    1 O32
CONECT     HCA1    1 C1A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HCA5    1 C5A
CONECT      HC1    1 C1
CONECT     HNA3    1 N3A
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT     H9A3    1 C9A
CONECT      HO'    1 O71
END   
HET    MER             54
HETSYN     MER MEROPENEM; MERREM; MERONEM
HETNAM     MER (1R,5S,6S)-2-[(3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN
HETNAM   2 MER -3-YLTHIO]-6-[(R)-1-HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM
HETNAM   3 MER -3-CARBOXYLIC ACID
FORMUL      MER    C17 H27 N3 O6 S1

RESIDUE   MES     25
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     4 C3   C5   C7   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   S    H81  H82
CONECT      S      4 C8   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    MES             25
HETNAM     MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
FORMUL      MES    C6 H13 N1 O4 S1

RESIDUE   MET     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    MET             20
HETNAM     MET METHIONINE
FORMUL      MET    C5 H11 N1 O2 S1

RESIDUE   MEU     13
CONECT      CB     4 OXT  HB1  HB2  HB3
CONECT      OXT    2 CB   C
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 OXT  CA   O
CONECT      O      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
END   
HET    MEU             13
HETNAM     MEU O-METHYL-GLYCINE
FORMUL      MEU    C3 H7 N1 O2

RESIDUE   MEV     21
CONECT      C8     4 O8   C2   H81  H82
CONECT      O8     2 C8   HX2
CONECT      C2     4 C8   C3   H21  H22
CONECT      C3     4 C2   O7   C4   C6
CONECT      O7     2 C3   HX
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     1 C5
CONECT      C6     4 C3   H61  H62  H63
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HX2    1 O8
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HX     1 O7
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    MEV             21
HETNAM     MEV (R)-MEVALONATE
FORMUL      MEV    C6 H11 O4 1-

RESIDUE   MEZ     15
CONECT      O4     1 C5
CONECT      C5     3 O4   O3   C3
CONECT      O3     2 C5   HO3
CONECT      C3     3 C5   C4   C2
CONECT      C4     4 C3   H41  H42  H43
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H2     1 C2
CONECT      HO1    1 O1
END   
HET    MEZ             15
HETSYN     MEZ MESACONIC ACID, MESACONATE
HETNAM     MEZ (2E)-2-METHYLBUT-2-ENEDIOIC ACID
FORMUL      MEZ    C5 H6 O4

RESIDUE   MF2     49
CONECT      C2     4 C3   N1   H21  H22
CONECT      C3     4 C2   O4   C8   H3
CONECT      O4     2 C3   C5
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     4 C3   H81  H82  H83
CONECT      C9     4 C10  N1   H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N1     3 C2   C9   C6
CONECT      C5     4 O4   C7   C6   H5
CONECT      C6     4 N1   C5   H61  H62
CONECT      N17    3 C16  C18  HNH
CONECT      C18    3 N17  O19  H18
CONECT      O19    1 C18
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HNH    1 N17
CONECT      H18    1 C18
END   
HET    MF2             49
HETSYN     MF2 MF268
HETNAM     MF2 CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE
FORMUL      MF2    C15 H30 N2 O2

RESIDUE   MF3     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   FZ1  FZ2  FZ3
CONECT      OXT    2 C    HXT
CONECT      FZ1    1 CE
CONECT      FZ2    1 CE
CONECT      FZ3    1 CE
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    MF3             20
HETSYN     MF3 TRIFLUOROMETHIONINE
HETNAM     MF3 2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BUTYRIC ACID
FORMUL      MF3    C5 H8 F3 N1 O2 S1

RESIDUE   MF4      5
CONECT      MG     4 F1   F2   F3   F4
CONECT      F1     1 MG
CONECT      F2     1 MG
CONECT      F3     1 MG
CONECT      F4     1 MG
END   
HET    MF4              5
HETSYN     MF4 MAGNESIUMTETRAFLUORIDE
HETNAM     MF4 TETRAFLUOROMAGNESATE(2-)
FORMUL      MF4    F4 Mg1 2-

RESIDUE   MFA     26
CONECT      C1     4 O1   C2   O5   H1
CONECT      CM     4 O1   HM1  HM2  HM3
CONECT      O1     2 C1   CM
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      H1     1 C1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    MFA             26
HETNAM     MFA ALPHA-L-1-METHYL-FUCOSE
FORMUL      MFA    C7 H14 O5

RESIDUE   MFB     26
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   CM
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      CM     4 O1   HM1  HM2  HM3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    MFB             26
HETNAM     MFB BETA-L-METHYL-FUCOSE
FORMUL      MFB    C7 H14 O5

RESIDUE   MFC     40
CONECT      N      3 CA1  H    HN2
CONECT      CA1    4 N    CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1  HG1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  F    CZ
CONECT      F      1 CE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HG1    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
CONECT      HXT    1 OXT
END   
HET    MFC             40
HETNAM     MFC 5-[1-(3-FLUORO-4-HYDROXY-PHENYL)-METH-(Z)-YLIDENE]-3,5-
HETNAM   2 MFC DIHYDRO-IMIDAZOL-4-ONE
FORMUL      MFC    C15 H16 F1 N3 O5

RESIDUE   MFD     53
CONECT      N3     3 C3  HN31 HN32
CONECT      C2     4 C1   C3   CM2  H2
CONECT      C1     3 C2   O1   OXT
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C3     4 N3   C2   C4   H3
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      C7     3 C6   C8   H7
CONECT      C6     3 C7   C5   CM6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      C'     4 C9   C1'  H'1  H'2
CONECT      C9     4 C'   C8   O9   H9
CONECT      C8     4 C7   C9   CM8  H8
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    3 C'   C2'  C6'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      O9     2 C9   CM9
CONECT      CM9    4 O9  HM91 HM92 HM93
CONECT      CM8    4 C8  HM81 HM82 HM83
CONECT      CM6    4 C6  HM61 HM62 HM63
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H2     1 C2
CONECT      HXT    1 OXT
CONECT      H3     1 C3
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT     HM91    1 CM9
CONECT     HM92    1 CM9
CONECT     HM93    1 CM9
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
END   
HET    MFD             53
HETNAM     MFD (2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,8-TRIMETHYL-10-PHEN
HETNAM   2 MFD YLDECA-4,6-DIENOIC ACID
FORMUL      MFD    C20 H29 N1 O3

RESIDUE   MFM     37
CONECT      C4     3 C3   C5   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   CL1  C1
CONECT      CL1    1 C2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   O1   C8
CONECT      O1     2 C7   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 O1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C14  S1
CONECT      C14    3 C12  O2   N1
CONECT      O2     1 C14
CONECT      S1     2 C12  C13
CONECT      C13    3 S1   S2   N1
CONECT      S2     1 C13
CONECT      N1     3 C14  C13  C15
CONECT      C15    4 N1   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  O4   O3
CONECT      O4     1 C17
CONECT      O3     2 C17  HO3
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO3    1 O3
END   
HET    MFM             37
HETNAM     MFM (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO
HETNAM   2 MFM -2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID
FORMUL      MFM    C17 H12 Cl1 N1 O4 S2

RESIDUE   MFN     99
CONECT      C1     4 C2   N1  H11A H12A
CONECT      O1     2 C2   C5
CONECT      C2     3 C1   O1   C3
CONECT      O2     2 C9   C13
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C16
CONECT      C4     3 C3   C5   C13
CONECT      O4     1 C20
CONECT      C5     3 O1   C4   H5
CONECT      O5     2 C20  HO5
CONECT      C6     3 C12  C11  C7
CONECT      N3     3 C21  C19  HN3
CONECT      C21    3 N3   O6   C22
CONECT      O6     1 C21
CONECT      C22    4 C21  C14 H221 H222
CONECT      C14    4 C22  C23 H141 H142
CONECT      C23    4 C14  C24  N4   H23
CONECT      C24    3 C23  O7   O8
CONECT      O7     2 C24  HO7
CONECT      O8     1 C24
CONECT      N4     3 C23  C25  HN4
CONECT      C25    3 N4   O9   C26
CONECT      O9     1 C25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C33 H282
CONECT      C29    3 C28  O10  O11
CONECT      O10    2 C29 HO10
CONECT      O11    1 C29
CONECT      C19    4 N3   C20  C18  H19
CONECT      C20    3 O4   O5   C19
CONECT      C16    3 O3   C17  N2
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C19  C17 H181 H182
CONECT      N2     3 C16  C15  HN2
CONECT      C15    4 N2   C12 H151 H152
CONECT      C12    4 C6   C15 H121 H122
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 O2   C10  C8
CONECT      C13    4 O2   C4  H131 H132
CONECT      N1     3 C1   C35 HN11
CONECT      O12    2 C30  H12
CONECT      C30    3 O12  O13  C31
CONECT      O13    1 C30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C28  C32  C34  H33
CONECT      C34    3 C33  O14  O15
CONECT      O14    1 C34
CONECT      O15    2 C34  H15
CONECT      C35    3 N1   O16  H35
CONECT      O16    1 C35
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      HN3    1 N3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H23    1 C23
CONECT      HO7    1 O7
CONECT      HN4    1 N4
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H282    1 C28
xxCONECT     HO10    1 O10
CONECT      H19    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN11    1 N1
CONECT      H12    1 O12
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
xxCONECT      H15    1 O15
CONECT      H35    1 C35
END   
HET    MFN             99
HETNAM     MFN N-[4,5,7-TRICARBOXYHEPTANOYL]-L-GAMMA-GLUTAMYL-N-{2-[4-
HETNAM   2 MFN ({5-[(FORMYLAMINO)METHYL]-3-FURYL}METHOXY)PHENYL]ETHYL}
HETNAM   3 MFN -D-GLUTAMINE
FORMUL      MFN    C35 H44 N4 O16

RESIDUE   MFP     60
CONECT      C22    3 C21  C23  H22
CONECT      C1     3 N2   N6   H1
CONECT      C5     3 C4   N6   N19
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N2   N7
CONECT      C11    3 C10  C12  C15
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   BR
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13  H12
CONECT      C17    2 C16  N18
CONECT      C16    4 C17  N7  H161 H162
CONECT      C13    3 C8   C12  H13
CONECT      C15    4 C11 H151 H152 H153
CONECT      C20    3 N19  C21  C25
CONECT      N2     2 C1   C3
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   C16
CONECT      BR     1 C9
CONECT      N18    1 C17
CONECT      N19    3 C5   C20  H19
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C22  C24  O26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O26    2 C23  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 C27  C29  O33  H28
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C29  C31  C32
CONECT      C31    4 N30 H311 H312 H313
CONECT      C32    4 N30 H321 H322 H323
CONECT      O33    2 C28  H33
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H19    1 N19
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H33    1 O33
END   
HET    MFP             60
HETNAM     MFP ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO
HETNAM   2 MFP )-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO
HETNAM   3 MFP )ACETONITRILE
FORMUL      MFP    C24 H27 Br1 N6 O2

RESIDUE   MFQ     60
CONECT      C22    3 C21  C23  H22
CONECT      C1     3 N2   N6   H1L
CONECT      C5     3 C4   N6   N19
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N2   N7
CONECT      C11    3 C10  C12  C15
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   BR
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13  H12
CONECT      C17    2 C16  N18
CONECT      C16    4 C17  N7  H161 H162
CONECT      C13    3 C8   C12  H13
CONECT      C15    4 C11 H151 H152 H153
CONECT      C20    3 N19  C21  C25
CONECT      N2     2 C1   C3
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   C16
CONECT      BR     1 C9
CONECT      N18    1 C17
CONECT      N19    3 C5   C20  H19
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C22  C24  O26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O26    2 C23  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 C27  C29  O33  H28
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C29  C31  C32
CONECT      C31    4 N30 H311 H312 H313
CONECT      C32    4 N30 H321 H322 H323
CONECT      O33    2 C28  H33
CONECT      H22    1 C22
CONECT      H1L    1 C1
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H19    1 N19
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H33    1 O33
END   
HET    MFQ             60
HETNAM     MFQ ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO
HETNAM   2 MFQ )-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO
HETNAM   3 MFQ )ACETONITRILE
FORMUL      MFQ    C24 H27 Br1 N6 O2

RESIDUE   MFU     26
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   CM
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      CM     4 O1   HM1  HM2  HM3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    MFU             26
HETNAM     MFU ALPHA-L-METHYL-FUCOSE
FORMUL      MFU    C7 H14 O5

RESIDUE    MG      1
END   
HET    MG               1
HETNAM     MG  MAGNESIUM ION
FORMUL      MG     Mg1 2+

RESIDUE   MG1     40
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   CM1  C2
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    MG1             40
HETNAM     MG1 2'-DEOXY-1-METHYLGUANOSINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      MG1    C11 H16 N5 O7 P1

RESIDUE   MG7     37
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C8   C5   CN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      CN7    4 N7   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H71    1 CN7
CONECT      H72    1 CN7
CONECT      H73    1 CN7
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    MG7             37
HETNAM     MG7 7-METHYLGUANOSINE
FORMUL      MG7    C11 H16 N5 O5 1+

RESIDUE   MG8     53
CONECT      C1     4 C2  H11A H12A H13A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   O8   N
CONECT      O8     1 C8
CONECT      N      3 C8   C9   C15
CONECT      C9     4 N    C10  H91  H92
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10 HO10
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13 HO13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 N   H151 H152 H153
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    MG8             53
HETSYN     MG8 MEGA 8, N-(D-GLUCITYL)-N-METHYLOCTANAMIDE
HETNAM     MG8 N-OCTANOYL-N-METHYLGLUCAMINE
FORMUL      MG8    C15 H31 N1 O6

RESIDUE   MGA     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MGA             27
HETNAM     MGA BETA-METHYL-D-GALACTOSIDE
FORMUL      MGA    C7 H14 O6

RESIDUE   MGB     25
CONECT      N1     3 C3   H11  H12
CONECT      N2     2 C3   H21
CONECT      C3     3 N1   N2   N4
CONECT      N4     3 C3   N5   H41
CONECT      N5     2 N4   C6
CONECT      C6     3 N5   C7   H61
CONECT      C7     3 C6   C8   N9
CONECT      C8     4 C7   H81  H82  H83
CONECT      N9     2 C7   N10
CONECT      N10    3 N9   C11 H101
CONECT      C11    3 N10  N12  N13
CONECT      N12    2 C11 H121
CONECT      N13    3 C11 H131 H132
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 N2
CONECT      H41    1 N4
CONECT      H61    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H101    1 N10
CONECT     H121    1 N12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    MGB             25
HETNAM     MGB METHYLGLYOXAL BIS-(GUANYLHYDRAZONE)
FORMUL      MGB    C5 H12 N8

RESIDUE   MGC     33
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   CM
CONECT      CM     4 O1   HM1  HM2  HM3
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    MGC             33
HETNAM     MGC ALPHA-METHYL-N-ACETYL-D-GALACTOSAMINE
FORMUL      MGC    C9 H17 N1 O6

RESIDUE   MGD     73
CONECT      PB     4 O1B  O2B  O3B  O5'
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PA
CONECT      O3A    2 PA   C10
CONECT      PA     4 O3B  O3A  O1A  O2A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PB   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 O3A  C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  C23
CONECT      C12    3 C11  S12  C13
CONECT      S12    2 C12  H12
CONECT      C13    3 C12  S13  C14
CONECT      S13    2 C13  H13
CONECT      C14    4 C13  N15  C23  H14
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  O17  N18
CONECT      O17    1 C17
CONECT      N18    3 C17  C19  H18
CONECT      C19    3 N18  N19  N20
CONECT      N19    3 C19 H191 H192
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  N22
CONECT      N22    3 C21  C23  H22
CONECT      C23    4 O11  C14  N22  H23
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 S12
CONECT      H13    1 S13
CONECT      H14    1 C14
CONECT      H15    1 N15
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H22    1 N22
CONECT      H23    1 C23
END   
HET    MGD             73
HETSYN     MGD MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE
HETNAM     MGD 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-O
HETNAM   2 MGD XA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEO
HETNAM   3 MGD TIDE
FORMUL      MGD    C20 H26 N10 O13 P2 S2

RESIDUE   MGE    120
CONECT      C1A    3 C2A  O1A  O1G
CONECT      C2A    4 C1A  C3A H2A1 H2A2
CONECT      C3A    4 C2A  C4A H3A1 H3A2
CONECT      C4A    4 C3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  C6A H5A1 H5A2
CONECT      C6A    4 C5A  C7A H6A1 H6A2
CONECT      C7A    4 C6A  C8A H7A1 H7A2
CONECT      C8A    4 C7A  C9A H8A1 H8A2
CONECT      C9A    4 C8A  CAA H9A1 H9A2
CONECT      CAA    4 C9A  CBA H101 H102
CONECT      CBA    4 CAA  CCA H111 H112
CONECT      CCA    4 CBA  CDA H121 H122
CONECT      CDA    4 CCA H131 H132 H133
CONECT      O1A    1 C1A
CONECT      C1B    3 C2B  O1B  O2G
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    4 C3B  C5B H4B1 H4B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      C6B    4 C5B  C7B H6B1 H6B2
CONECT      C7B    4 C6B  C8B H7B1 H7B2
CONECT      C8B    4 C7B  C9B H8B1 H8B2
CONECT      C9B    4 C8B  CAB H9B1 H9B2
CONECT      CAB    4 C9B  CBB H201 H202
CONECT      CBB    4 CAB  CCB H211 H212
CONECT      CCB    4 CBB  CDB H221 H222
CONECT      CDB    4 CCB  CEB H231 H232
CONECT      CEB    4 CDB  CFB H241 H242
CONECT      CFB    4 CEB  CGB H251 H252
CONECT      CGB    4 CFB H261 H262 H263
CONECT      O1B    1 C1B
CONECT      O1G    2 C1A  C1G
CONECT      C1G    4 O1G  C2G H1G1 H1G2
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C1B  C2G
CONECT      C3G    4 C2G  O3G H3G1 H3G2
CONECT      O3G    2 C3G  C1D
CONECT      C1D    4 O3G  C2D  O6D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D  H4
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  H3
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C4D  H2
CONECT      C5D    4 C4D  C6D  O6D  H5D
CONECT      O5D    2 C6D  H1
CONECT      C6D    4 C5D  O5D H6D1 H6D2
CONECT      O6D    2 C1D  C5D
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT     H101    1 CAA
CONECT     H102    1 CAA
CONECT     H111    1 CBA
CONECT     H112    1 CBA
CONECT     H121    1 CCA
CONECT     H122    1 CCA
CONECT     H131    1 CDA
CONECT     H132    1 CDA
CONECT     H133    1 CDA
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H201    1 CAB
CONECT     H202    1 CAB
CONECT     H211    1 CBB
CONECT     H212    1 CBB
CONECT     H221    1 CCB
CONECT     H222    1 CCB
CONECT     H231    1 CDB
CONECT     H232    1 CDB
CONECT     H241    1 CEB
CONECT     H242    1 CEB
CONECT     H251    1 CFB
CONECT     H252    1 CFB
CONECT     H261    1 CGB
CONECT     H262    1 CGB
CONECT     H263    1 CGB
CONECT     H1G1    1 C1G
CONECT     H1G2    1 C1G
CONECT      H2G    1 C2G
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H4     1 O2D
CONECT      H3D    1 C3D
CONECT      H3     1 O3D
CONECT      H4D    1 C4D
CONECT      H2     1 O4D
CONECT      H5D    1 C5D
CONECT      H1     1 O5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
END   
HET    MGE            120
HETSYN     MGE MONOGALACTOSYL-DIACYLGLYCEROL
HETNAM     MGE (1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)ME
HETNAM   2 MGE THYL]ETHYL PALMITATE
FORMUL      MGE    C38 H72 O10

RESIDUE   MGF      4
CONECT      F1     1 MG
CONECT      MG     3 F1   F2   F3
CONECT      F2     1 MG
CONECT      F3     1 MG
END   
HET    MGF              4
HETNAM     MGF TRIFLUOROMAGNESATE
FORMUL      MGF    F3 Mg1 1-

RESIDUE   MGG     35
CONECT      N      3 CA   C3   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C3     3 N    O3   C2
CONECT      O3     1 C3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O12  O1
CONECT      O12    1 C1
CONECT      O1     2 C1   H1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 O1
CONECT      HXT    1 OXT
END   
HET    MGG             35
HETSYN     MGG D-ARGININE WITH 3-OXO-PROPIONIC ACID MODIFICATION
HETNAM     MGG 2-(2-CARBOXY-ACETYLAMINO)-5-GUANIDINO-PENTANOIC ACID
FORMUL      MGG    C9 H17 N4 O5 1+

RESIDUE   MGL     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MGL             27
HETNAM     MGL O1-METHYL-GLUCOSE
FORMUL      MGL    C7 H14 O6

RESIDUE   MGM     66
CONECT      C20    4 C18 H201 H202 H203
CONECT      C19    4 C18 H191 H192 H193
CONECT      C18    3 C20  C19  C17
CONECT      C17    3 C18  C16  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    3 C14  C15  C12
CONECT      C15    4 C16  C13 H151 H152
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C8  HC91 HC92
CONECT      C8     3 C9   C10  C7
CONECT      C10    4 C8  H101 H102 H103
CONECT      C7     3 C8   C6   HC7
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C5     4 C6   N3  HC51 HC52
CONECT      N3     3 C5   C4   C2
CONECT      C4     4 N3  HC41 HC42 HC43
CONECT      C2     4 N3   C1  HC21 HC22
CONECT      C1     4 C2   O1  HC11 HC12
CONECT      O1     2 C1   PA
CONECT      PA     4 O1   O1A  O3A  O2A
CONECT      O1A    2 PA  H1AO
CONECT      O3A    2 PA   PB
CONECT      O2A    1 PA
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  H1BO
CONECT      O2B    2 PB  H2BO
CONECT      O3B    1 PB
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HC7    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
xxCONECT     H1AO    1 O1A
xxCONECT     H1BO    1 O1B
xxCONECT     H2BO    1 O2B
END   
HET    MGM             66
HETSYN     MGM 3-AZAGERANYLGERANYL DIPHOSPHATE
HETNAM     MGM 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL
HETNAM   2 MGM -DIPHOSPHATE
FORMUL      MGM    C19 H37 N1 O7 P2

RESIDUE   MGN     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB1  CB2  C
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HN21 HN22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HN21    1 NE2
CONECT     HN22    1 NE2
CONECT      HXT    1 OXT
END   
HET    MGN             23
HETNAM     MGN 2-METHYL-GLUTAMINE
FORMUL      MGN    C6 H12 N2 O3

RESIDUE   MGP     52
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PC
CONECT      PC     4 O3B  O1C  O2C  O3C
CONECT      O1C    1 PC
CONECT      O2C    2 PC  HOC2
CONECT      O3C    2 PC  HOC3
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C8   CM7  C5
CONECT      CM7    4 N7  HC71 HC72 HC73
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOC2    1 O2C
xxCONECT     HOC3    1 O3C
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HC71    1 CM7
CONECT     HC72    1 CM7
CONECT     HC73    1 CM7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    MGP             52
HETNAM     MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      MGP    C11 H19 N5 O14 P3 1+

RESIDUE   MGR     50
CONECT      C1     3 C2   C8   C14
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C2   C6   H71
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12 H131
CONECT      C14    3 C1   C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18  N3
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C22    4 N2  H221 H222 H223
CONECT      C23    4 N2  H231 H232 H233
CONECT      C24    4 N3  H241 H242 H243
CONECT      C25    4 N3  H251 H252 H253
CONECT      N2     3 C11  C22  C23
CONECT      N3     3 C17  C24  C25
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    MGR             50
HETNAM     MGR MALACHITE GREEN
FORMUL      MGR    C23 H25 N2 1+

RESIDUE   MGS     43
CONECT      C1     4 O1   C2   O5   HC1
CONECT      O1     2 C1   C7
CONECT      C7     4 O1  HC71 HC72 HC73
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   C8
CONECT      C8     4 O2  HC81 HC82 HC83
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C5   HC4
CONECT      N4     3 C4   C9   HN4
CONECT      C9     3 N4   O9   C10
CONECT      O9     1 C9
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5  HC61 HC62 HC63
CONECT      C12    4 O12  C11 H121 H122
CONECT      O12    2 C12 HO12
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C9   C11  O10 HC10
CONECT      O10    2 C10 HO10
CONECT      HC1    1 C1
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT      HC2    1 C2
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HN4    1 N4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HO12    1 O12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HC10    1 C10
CONECT     HO10    1 O10
END   
HET    MGS             43
HETNAM     MGS 1,2-O-DIMETHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOXY
HETNAM   2 MGS -ALPHA-D-MANNOPYRANOSIDE
FORMUL      MGS    C12 H23 N1 O7

RESIDUE   MGT     53
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     4 N9   N7   H81  H82
CONECT      N7     3 C8   CM7  C5
CONECT      CM7    4 N7  HM71 HM72 HM73
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    MGT             53
HETNAM     MGT 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE
FORMUL      MGT    C11 H20 N5 O14 P3

RESIDUE   MGU     77
CONECT      C1     4 C2   O5   O1   HC1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   C8
CONECT      C8     4 O2  HC81 HC82 HC83
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C5   HC4
CONECT      N4     3 C4   C9   HN4
CONECT      C9     3 N4   O9   C10
CONECT      O9     1 C9
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5  HC61 HC62 HC63
CONECT      C12    4 O12  C11 H121 H122
CONECT      O12    2 C12 HO12
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C9   C11  O10 HC10
CONECT      O10    2 C10 HO10
CONECT      C21    4 C22  O21  O25 HC21
CONECT      O1     2 C1   C22
CONECT      C27    4 O21 H271 H272 H273
CONECT      C22    4 C21  O1   C23 HC22
CONECT      O21    2 C21  C27
CONECT      C23    4 C22  O23  C24 HC23
CONECT      O23    2 C23 HO23
CONECT      C24    4 C23  N24  C25 HC24
CONECT      N24    3 C24  C29 HN24
CONECT      C29    3 N24  O29  C30
CONECT      O29    1 C29
CONECT      C25    4 C24  O25  C26 HC25
CONECT      O25    2 C21  C25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C32    4 O32  C31 H321 H322
CONECT      O32    2 C32 HO32
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 C29  C31  O30 HC30
CONECT      O30    2 C30 HO30
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HN4    1 N4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HO12    1 O12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HC10    1 C10
CONECT     HO10    1 O10
CONECT     HC21    1 C21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     HC22    1 C22
CONECT     HC23    1 C23
CONECT     HO23    1 O23
CONECT     HC24    1 C24
CONECT     HN24    1 N24
CONECT     HC25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     HO32    1 O32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     HC30    1 C30
CONECT     HO30    1 O30
END   
HET    MGU             77
HETNAM     MGU 2-O-[2-O-METHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOX
HETNAM   2 MGU Y-]-ALPHA-D-MANNOPYRANOSYL-[1-O-METHYL-4-[2,4-DIHYDROXY
HETNAM   3 MGU -BUTYRAMIDO]-4,6-DIDEOXY]-ALPHA-D-MANNOPYRANOSE
FORMUL      MGU    C22 H40 N2 O13

RESIDUE   MGX     12
CONECT      CD     4 NE   HD1  HD2  HD3
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ  HNH2
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HNE    1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HNH2    1 NH2
END   
HET    MGX             12
HETNAM     MGX 1-METHYLGUANIDINE
FORMUL      MGX    C2 H7 N3

RESIDUE   MGY     13
CONECT      N      3 CA   CN   HN
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
END   
HET    MGY             13
HETNAM     MGY N-METHYLGLYCINE
FORMUL      MGY    C3 H7 N1 O2

RESIDUE   MH2      3
CONECT      MN     1 O1
CONECT      O1     2 MN   H2
CONECT      H2     1 O1
END   
HET    MH2              3
HETSYN     MH2 [MN(OH)]+
HETNAM     MH2 MANGANESE ION, 1 HYDROXYL COORDINATED
FORMUL      MH2    H1 Mn1 O1 2+

RESIDUE   MH3      3
CONECT      MN     1 O1
CONECT      O1     2 MN   H2
CONECT      H2     1 O1
END   
HET    MH3              3
HETSYN     MH3 [MN(OH)]2+
HETNAM     MH3 MANGANESE ION, 1 HYDROXYL COORDINATED
FORMUL      MH3    H1 Mn1 O1 3+

RESIDUE   MHA     23
CONECT      N1     3 C1   C3   C5
CONECT      C1     4 N1   C2  HC11 HC12
CONECT      C2     3 C1   O1   O2
CONECT      O1     2 C2   HO1
CONECT      O2     1 C2
CONECT      C3     4 N1   C4  HC31 HC32
CONECT      C4     3 C3   O3   O4
CONECT      O3     2 C4   HO3
CONECT      O4     1 C4
CONECT      C5     4 N1   C6  HC51 HC52
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      N2     3 C6  HN21 HN22
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HO1    1 O1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HO3    1 O3
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    MHA             23
HETSYN     MHA N-(2-ACETAMIDO)IMINODIACETIC ACID
HETNAM     MHA (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID
FORMUL      MHA    C6 H10 N2 O5

RESIDUE   MHB     31
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C2'  C6'  N1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  CM3
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C2   O    OXT
CONECT      CM3    4 C3' HM31 HM32 HM33
CONECT      N1     2 C1   N1'
CONECT      N1'    2 C1'  N1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O4'    2 C4' HO4'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      HXT    1 OXT
CONECT     HO4'    1 O4'
END   
HET    MHB             31
HETNAM     MHB 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
FORMUL      MHB    C14 H12 N2 O3

RESIDUE   MHC     34
CONECT      S1     2 C2   H1
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   C11
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  N12
CONECT      C11    4 N6   C10 H111 H112
CONECT      N12    3 C10  C13  H12
CONECT      C14    3 C9   C13  C18
CONECT      C13    3 N12  C14  C15
CONECT      C15    3 C13  C16  H15
CONECT      C18    3 C14  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      H1     1 S1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
END   
HET    MHC             34
HETNAM     MHC 3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPA
HETNAM   2 MHC N-1-ONE
FORMUL      MHC    C14 H16 N2 O1 S1

RESIDUE   MHF     56
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   C11
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C11  C15
CONECT      C11    4 N5   N10 H111 H112
CONECT      C12    3 C13  C17  C
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N10  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C      3 C12  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    MHF             56
HETNAM     MHF 5,10-METHENYL-6,7,8-TRIHYDROFOLIC ACID
FORMUL      MHF    C20 H23 N7 O6

RESIDUE   MHL     26
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  OD3
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      OD3    2 CG   HD3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HD3    1 OD3
END   
HET    MHL             26
HETNAM     MHL N-METHYL-4-HYDROXY-LEUCINE
FORMUL      MHL    C7 H15 N1 O3

RESIDUE   MHM     75
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA  HAA HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A  HMA HMA2 HMA3
CONECT      CBA    4 CAA  CGA  HBA HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA HO1A
CONECT      O2A    1 CGA
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B  HMB HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB  HBB HBB2
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C  HMC HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC  HBC HBC2
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D  HMD HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD  HAD HAD2
CONECT      CBD    4 CAD  CGD  HBD HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD HO2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HAA    1 CAA
CONECT     HAA2    1 CAA
CONECT      HMA    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      HBA    1 CBA
CONECT     HBA2    1 CBA
xxCONECT     HO1A    1 O1A
CONECT      HMB    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT      HBB    1 CBB
CONECT     HBB2    1 CBB
CONECT      HMC    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT      HBC    1 CBC
CONECT     HBC2    1 CBC
CONECT      HMD    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HAD    1 CAD
CONECT     HAD2    1 CAD
CONECT      HBD    1 CBD
CONECT     HBD2    1 CBD
xxCONECT     HO2D    1 O2D
END   
HET    MHM             75
HETSYN     MHM MESOHEME
HETNAM     MHM [7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,
HETNAM   2 MHM 18-DIPORPANOTO-(2)-N21,N22,N23,N24,]IRON
FORMUL      MHM    C34 H32 Fe1 N4 O4 2+

RESIDUE   MHN     27
CONECT      O1     2 C8   HO1
CONECT      C8     4 O1   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C2   H41  H42
CONECT      C2     4 C4   C1   C3   H2
CONECT      C1     4 C2   H11  H12  H13
CONECT      C3     4 C2   H31  H32  H33
CONECT      HO1    1 O1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    MHN             27
HETSYN     MHN METHYL HEPTANOL
HETNAM     MHN 6-METHYLHEPTAN-1-OL
FORMUL      MHN    C8 H18 O1

RESIDUE   MHO     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     3 CG   CE   OD1
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD1    1 SD
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    MHO             21
HETNAM     MHO S-OXYMETHIONINE
FORMUL      MHO    C5 H11 N1 O3 S1

RESIDUE   MHS     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  CM
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      CM     4 ND1  HM1  HM2  HM3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HXT    1 OXT
END   
HET    MHS             23
HETNAM     MHS N1-METHYLATED HISTIDINE
FORMUL      MHS    C7 H11 N3 O2

RESIDUE   MHZ     49
CONECT      N      3 NA   HN1  HN2
CONECT      NA     3 N    CB  HNA1
CONECT      CB     4 NA   CC   HB1  HB2
CONECT      CC     4 CB   CG  HCC1 HCC2
CONECT      CG     4 CC   ND   HG1  HG2
CONECT      ND     3 CG   CE   C5'
CONECT      CE     4 ND   HE1  HE2  HE3
CONECT      C5'    4 ND   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HNA1    1 NA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    MHZ             49
HETNAM     MHZ 5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE
FORMUL      MHZ    C14 H24 N8 O3

RESIDUE   MI2     34
CONECT      C1     3 C2   C5   C16
CONECT      C2     3 C1   N3   C13
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   C6
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    3 C2   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C1   C15  H16
CONECT      C17    3 C15  N18  N19
CONECT      N18    2 C17 HN18
CONECT      N19    3 C17 H191 H192
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    MI2             34
HETNAM     MI2 2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
FORMUL      MI2    C16 H15 N3

RESIDUE   MIA     56
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C12  HN6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   S10
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      S10    2 C2   C11
CONECT      C11    4 S10 H111 H112 H113
CONECT      C12    4 N6   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    MIA             56
HETNAM     MIA 2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      MIA    C16 H26 N5 O7 P1 S1

RESIDUE   MIB     28
CONECT      O1     1 CO
CONECT      CO     3 O1   CM   CA
CONECT      CM     4 CO   HM1  HM2  HM3
CONECT      CA     3 CO   CB   HA
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CN1  CE2
CONECT      CN1    4 NE1  HN1  HN2  HN3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD1    1 CD1
CONECT      HN1    1 CN1
CONECT      HN2    1 CN1
CONECT      HN3    1 CN1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
END   
HET    MIB             28
HETNAM     MIB (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE
FORMUL      MIB    C13 H13 N1 O1

RESIDUE   MIC     24
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   CM2  O7   C3
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      O7     2 C2   HO7
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      C6     3 C3   O5   O6
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      HO2    1 O2
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MIC             24
HETNAM     MIC ALPHA-METHYLISOCITRIC ACID
FORMUL      MIC    C7 H10 O7

RESIDUE   MID     68
CONECT      N1     3 C2   C6   C9
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      N7     3 C8   C20  HN7
CONECT      C8     4 N7   C9   C11  H8
CONECT      C9     3 N1   C8   O10
CONECT      O10    1 C9
CONECT      C11    4 C8   C12 H111 H112
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C12  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C15  C16  C35
CONECT      N18    3 C19  S22  H18
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    3 N7   C19  O21
CONECT      O21    1 C20
CONECT      S22    4 N18  O23  O24  C26
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      C25    3 C26  C30  H25
CONECT      C26    3 S22  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C25  C29  H30
CONECT      C31    3 C28  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C35    3 C17  N36  N37
CONECT      N36    2 C35  H36
CONECT      N37    3 C35 H371 H372
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 N36
CONECT     H371    1 N37
CONECT     H372    1 N37
END   
HET    MID             68
HETNAM     MID N==ALPHA==(2-NAPHTHYL-SULFONYL-GLYCYL)-PARA-AMIDINOPHEN
HETNAM   2 MID YL-ALANYL-PIPERIDINE
FORMUL      MID    C27 H31 N5 O4 S1

RESIDUE   MIK     36
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   CE  HDC1 HDC2
CONECT      CE     4 CD   NZ  HEC1 HEC2
CONECT      NZ     2 CE   CI1
CONECT      CI1    3 NZ   CI2  NI1
CONECT      CI2    3 CI1  CI3  CI6
CONECT      NI1    3 CI1  HI1  HN1
CONECT      CI3    3 CI2  CI4  HI3
CONECT      CI4    3 CI3  NI2  HI4
CONECT      NI2    2 CI4  CI5
CONECT      CI5    3 NI2  CI6  HI5
CONECT      CI6    3 CI2  CI5  HI6
CONECT      OXT    2 C    HXT
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT      HI1    1 NI1
CONECT      HI3    1 CI3
CONECT      HI4    1 CI4
CONECT      HI5    1 CI5
CONECT      HI6    1 CI6
CONECT      HXT    1 OXT
CONECT      HN1    1 NI1
END   
HET    MIK             36
HETNAM     MIK METHYL ISONICOTINIMIDATE LYSINE
FORMUL      MIK    C12 H18 N4 O2

RESIDUE   MIL     25
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C2A  N3
CONECT      C4     3 C5   O4   N3
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 C1   C5   H6
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C5A    2 C5   N5A
CONECT      C1'    3 C1   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  N4'  H3'
CONECT      C5'    3 C6'  N4'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O4     1 C4
CONECT      N3     3 C2   C4   HN3
CONECT      N5A    1 C5A
CONECT      N4'    2 C3'  C5'
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN3    1 N3
END   
HET    MIL             25
HETNAM     MIL MILRINONE
FORMUL      MIL    C12 H9 N3 O1

RESIDUE   MIM     95
CONECT      CIB    4 CBB HIB1 HIB2 HIB3
CONECT      NGB    2 CBB  CDB
CONECT      CBB    3 CIB  NGB  NAB
CONECT      NAB    3 CBB  CEB  C9B
CONECT      CEB    3 NAB  CDB  HEB
CONECT      CDB    3 NGB  CEB  HDB
CONECT      C9B    4 NAB  C8B H9B1 H9B2
CONECT      C8B    4 C9B  C7B H8B1 H8B2
CONECT      C7B    4 C8B  C6B H7B1 H7B2
CONECT      C6B    4 C7B  C3B H6B1 H6B2
CONECT      C3B    3 C6B  C2B  C4B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 C2B  C0B  H1B
CONECT      C0B    3 C1B  C5B  CAB
CONECT      C5B    3 C0B  C4B  H5B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      CAB    4 C0B  CB  HAB1 HAB2
CONECT      CB     3 CAB  OB   NS
CONECT      OB     1 CB
CONECT      NS     3 CB   CAS  HNS
CONECT      CAS    4 NS   CS   CBS  HAS
CONECT      CS     3 CAS  OS   NK
CONECT      OS     1 CS
CONECT      CBS    4 CAS  OGS HBS1 HBS2
CONECT      OGS    2 CBS HOGS
CONECT      NK     3 CS   CAK  HNK
CONECT      CAK    4 NK   CK   CBK  HAK
CONECT      CK     3 CAK  OK   NY
CONECT      OK     1 CK
CONECT      CBK    4 CAK  CGK HBK1 HBK2
CONECT      CGK    4 CBK  CDK HGK1 HGK2
CONECT      CDK    4 CGK  CEK HDK1 HDK2
CONECT      CEK    4 CDK  NZK HEK1 HEK2
CONECT      NZK    3 CEK HNZ1 HNZ2
CONECT      NY     3 CK   CAY  HNY
CONECT      CAY    4 NY   CBY HAY1 HAY2
CONECT      CBY    4 CAY  CGY HBY1 HBY2
CONECT      CGY    4 CBY  CKY  CDY  HGY
CONECT      CKY    4 CGY  CHY HKY1 HKY2
CONECT      CHY    4 CKY  CZY HHY1 HHY2
CONECT      CZY    4 CHY  CEY HZY1 HZY2
CONECT      CEY    4 CZY  CDY HEY1 HEY2
CONECT      CDY    4 CGY  CEY HDY1 HDY2
CONECT     HIB1    1 CIB
CONECT     HIB2    1 CIB
CONECT     HIB3    1 CIB
CONECT      HEB    1 CEB
CONECT      HDB    1 CDB
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      HNS    1 NS
CONECT      HAS    1 CAS
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HOGS    1 OGS
CONECT      HNK    1 NK
CONECT      HAK    1 CAK
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HGK1    1 CGK
CONECT     HGK2    1 CGK
CONECT     HDK1    1 CDK
CONECT     HDK2    1 CDK
CONECT     HEK1    1 CEK
CONECT     HEK2    1 CEK
CONECT     HNZ1    1 NZK
CONECT     HNZ2    1 NZK
CONECT      HNY    1 NY
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT      HGY    1 CGY
CONECT     HKY1    1 CKY
CONECT     HKY2    1 CKY
CONECT     HHY1    1 CHY
CONECT     HHY2    1 CHY
CONECT     HZY1    1 CZY
CONECT     HZY2    1 CZY
CONECT     HEY1    1 CEY
CONECT     HEY2    1 CEY
CONECT     HDY1    1 CDY
CONECT     HDY2    1 CDY
END   
HET    MIM             95
HETNAM     MIM [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PH
HETNAM   2 MIM ENYL]ACETYL]-SERYL]-LYSINYL]-AMINE
FORMUL      MIM    C33 H52 N6 O4

RESIDUE   MIN     62
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2   C6   H1
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C4   N7   H71  H72
CONECT      N7     3 C7   C8   HN7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   C10  N9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N9  H121 H122
CONECT      N9     3 C9   C12  C13
CONECT      C13    3 N9   O13  C15
CONECT      O13    1 C13
CONECT      C14    4 N13 H141 H142 H143
CONECT      N13    3 C14  C15  HN3
CONECT      C15    4 C13  N13  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H1     1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN3    1 N13
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    MIN             62
HETNAM     MIN METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE
FORMUL      MIN    C22 H34 N4 O2

RESIDUE   MIP     17
CONECT      P      4 OA1  O3   O2B  OA2
CONECT      OA1    2 P    HOA
CONECT      O3     1 P
CONECT      O2B    2 P    C2B
CONECT      C2B    4 O2B  C1B  C3B  H2B
CONECT      C1B    4 C2B H1B1 H1B2 H1B3
CONECT      C3B    4 C2B H3B1 H3B2 H3B3
xxCONECT      HOA    1 OA1
CONECT      H2B    1 C2B
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3B3    1 C3B
CONECT      OA2    2 P   HOA2
xxCONECT     HOA2    1 OA2
END   
HET    MIP             17
HETNAM     MIP MONOISOPROPYL ESTER PHOSPHONIC ACID
FORMUL      MIP    C3 H9 O4 P1

RESIDUE   MIS     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   P
CONECT      P      4 OG   O1P  O2P  O3P
CONECT      O1P    2 P   HOP1
CONECT      O2P    1 P
CONECT      O3P    2 P    C1
CONECT      C1     4 O3P  C2   C3   H1
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
xxCONECT     HOP1    1 O1P
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HXT    1 OXT
END   
HET    MIS             28
HETNAM     MIS MONOISOPROPYLPHOSPHORYLSERINE
FORMUL      MIS    C6 H14 N1 O6 P1

RESIDUE   MIT     71
CONECT      C1     3 C2   C10  S11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C23  H7
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 C1   C5   N9
CONECT      S11    4 C1   N12  O24  O25
CONECT      N12    3 S11  C13  HN2
CONECT      C13    4 N12  C14  C16  H13
CONECT      C14    3 C13  O15  N26
CONECT      O15    1 C14
CONECT      C16    4 C13  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20 HN19
CONECT      C20    3 N19  N21  N22
CONECT      N21    2 C20  HN1
CONECT      N22    3 C20 HN21 HN22
CONECT      C23    4 C7  H231 H232 H233
CONECT      O24    1 S11
CONECT      O25    1 S11
CONECT      N26    3 C14  C27  C31
CONECT      C27    4 N26  C28  C32  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C35  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT      C32    3 C27  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32  HO3
CONECT      C35    4 C29 H351 H352 H353
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT      HN2    1 N12
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN19    1 N19
CONECT      HN1    1 N21
CONECT     HN21    1 N22
CONECT     HN22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
xxCONECT      HO3    1 O34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    MIT             71
HETSYN     MIT MD-805; MITSUBISHI INHIBITOR
HETNAM     MIT ARGATROBAN
FORMUL      MIT    C23 H36 N6 O5 S1

RESIDUE   MIU     66
CONECT      C1     3 S11  C2   C10
CONECT      S11    4 C1   N12  O24  O25
CONECT      N12    3 S11  C13  H12
CONECT      C13    4 N12  C14  C16  H13
CONECT      O24    1 S11
CONECT      O25    1 S11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   F61  F1   F6
CONECT      F61    1 C6
CONECT      F1     1 C6
CONECT      F6     1 C6
CONECT      C10    3 C1   C5   H10
CONECT      C14    3 C13  O15  N26
CONECT      O15    1 C14
CONECT      N26    3 C14  C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  N29 H281 H282
CONECT      N29    3 C28  C30  C32
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT      C32    4 N29  C33 H321 H322
CONECT      C16    4 C13  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  N22
CONECT      N21    3 C20 H211 H212
CONECT      N22    3 C20 H221 H222
CONECT      C33    4 C32  C8  H331 H332
CONECT      C8     4 C33  N9  H8C1 H8C2
CONECT      N9     3 C8  H9N1 H9N2
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9N1    1 N9
CONECT     H9N2    1 N9
END   
HET    MIU             66
HETSYN     MIU L-ARGININE TEMPLATE INHIBITOR CS107
HETNAM     MIU N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4
HETNAM   2 MIU -[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BEN
HETNAM   3 MIU ZENESULFONAMIDE
FORMUL      MIU    C20 H32 F3 N7 O3 S1

RESIDUE   MIX     60
CONECT      OAC    2 CAK  HAC
CONECT      CAK    4 OAC  CAM HAK1 HAK2
CONECT      CAM    4 CAK  NAS HAM1 HAM2
CONECT      NAS    3 CAM  CAO  HAS
CONECT      CAO    4 NAS  CAQ HAO1 HAO2
CONECT      CAQ    4 CAO  NAU HAQ1 HAQ2
CONECT      NAU    3 CAQ  CAY  HAU
CONECT      CAY    3 NAU  CAI  CBE
CONECT      CAI    3 CAY  CAJ  HAI
CONECT      CAJ    3 CAI  CAZ  HAJ
CONECT      CBE    3 CAY  CBA  CBF
CONECT      CBA    3 CBE  OAA  CBC
CONECT      OAA    1 CBA
CONECT      CBC    3 CBA  CAW  CBD
CONECT      CAW    3 CBC  OAE  CAG
CONECT      OAE    2 CAW  HAE
CONECT      CAG    3 CAW  CAH  HAG
CONECT      CAH    3 CAG  CAX  HAH
CONECT      CAX    3 CAH  OAF  CBD
CONECT      OAF    2 CAX  HAF
CONECT      CBD    3 CBC  CAX  CBB
CONECT      CBB    3 CBD  OAB  CBF
CONECT      OAB    1 CBB
CONECT      CBF    3 CBE  CBB  CAZ
CONECT      CAZ    3 CAJ  CBF  NAV
CONECT      NAV    3 CAZ  CAR  HAV
CONECT      CAR    4 NAV  CAP HAR1 HAR2
CONECT      CAP    4 CAR  NAT HAP1 HAP2
CONECT      NAT    3 CAP  CAN  HAT
CONECT      CAN    4 NAT  CAL HAN1 HAN2
CONECT      CAL    4 CAN  OAD HAL1 HAL2
CONECT      OAD    2 CAL  HAD
CONECT      HAC    1 OAC
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAS    1 NAS
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAU    1 NAU
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAE    1 OAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAF    1 OAF
CONECT      HAV    1 NAV
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAT    1 NAT
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAD    1 OAD
END   
HET    MIX             60
HETSYN     MIX MITOXANTRONE, 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL
HETSYN   2 MIX )AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE
HETNAM     MIX 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}A
HETNAM   2 MIX MINO)-9,10-ANTHRACENEDIONE
FORMUL      MIX    C22 H28 N4 O6

RESIDUE   MIY     60
CONECT      O8     1 C21
CONECT      C21    3 O8   N2   C2
CONECT      N2     3 C21 HN21 HN22
CONECT      C2     3 C21  C1   C3
CONECT      C1     3 C2   O1   C18
CONECT      O1     1 C1
CONECT      C3     3 C2   O2   C4
CONECT      O2     2 C3   HO2
CONECT      C4     4 C3   N1   C5   H4
CONECT      N1     3 C4   C20  C19
CONECT      C20    4 N1  H201 H202 H203
CONECT      C19    4 N1  H191 H192 H193
CONECT      C5     4 C4   C18  C6   H5
CONECT      C18    4 C1   C5   O7   C17
CONECT      O7     2 C18  HO7
CONECT      C17    3 C18  O6   C16
CONECT      O6     2 C17  HO6
CONECT      C16    3 C17  C7   C15
CONECT      C7     4 C16  C6   C8   H7
CONECT      C6     4 C5   C7   H61  H62
CONECT      C15    3 C16  O5   C14
CONECT      O5     1 C15
CONECT      C14    3 C15  C9   C13
CONECT      C9     3 C14  C8   C10
CONECT      C8     4 C7   C9   H81  H82
CONECT      C13    3 C14  O4   C12
CONECT      O4     2 C13  HO4
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  N7
CONECT      N7     3 C10  CN7  C71
CONECT      CN7    4 N7  HN71 HN72 HN73
CONECT      C71    4 N7  H711 H712 H713
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H5     1 C5
CONECT      HO7    1 O7
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO4    1 O4
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     HN71    1 CN7
CONECT     HN72    1 CN7
CONECT     HN73    1 CN7
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
END   
HET    MIY             60
HETSYN     MIY MINOCYCLINE
HETNAM     MIY (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TE
HETNAM   2 MIY TRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTET
HETNAM   3 MIY RACENE-2-CARBOXAMIDE
FORMUL      MIY    C23 H27 N3 O7

RESIDUE   MJI     76
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   C11
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2   P2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C31
CONECT      C31    4 O3   C32 H311 H312
CONECT      C32    4 C31  F31  F32  F33
CONECT      F31    1 C32
CONECT      F32    1 C32
CONECT      F33    1 C32
CONECT      P2     4 O2   O21  O22  O23
CONECT      O21    1 P2
CONECT      O22    2 P2  HO21
CONECT      C2P    4 O23 H2P1 H2P2 H2P3
CONECT      O23    2 P2   C2P
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
xxCONECT     HO21    1 O22
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H2P3    1 C2P
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    MJI             76
HETSYN     MJI MJ33 INHIBITOR
HETNAM     MJI 1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE MET
HETNAM   2 MJI HANE
FORMUL      MJI    C22 H44 F3 O6 P1

RESIDUE   MK1     92
CONECT      N1     3 C1   C9   C31
CONECT      C1     4 N1   C2  H11A  H12
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 N2   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N3     3 C2   C8   C10
CONECT      C8     4 N3   C9   H81  H82
CONECT      C9     4 N1   C8   H91  H92
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    4 C10  O2   C12  H11
CONECT      O2     2 C11  HO2
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  O3   N4
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  HN4
CONECT      C22    4 N4   C23  C30  H22
CONECT      C23    4 C22  O4   C24  H23
CONECT      O4     2 C23  HO4
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C22  C25  C29
CONECT      C31    4 N1   C32 H311 H312
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  N5   H33
CONECT      N5     2 C33  C34
CONECT      C34    3 N5   C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C32  C35  H36
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO2    1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN4    1 N4
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO4    1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    MK1             92
HETSYN     MK1 INDINAVIR
HETNAM     MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAM
HETNAM   2 MK1 INOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY
HETNAM   3 MK1 -2(R)-PHENYLMETHYLPENTANAMIDE
FORMUL      MK1    C36 H47 N5 O4

RESIDUE   MKC     44
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N8   C12  C13
CONECT      N8     3 C7   C9   C17
CONECT      C9     3 N8   O9   N10
CONECT      O9     1 C9
CONECT      N10    3 C9   C11  HN1
CONECT      C11    3 N10  O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C7   C11  C14
CONECT      C13    4 C1   C7  H131 H132
CONECT      C14    4 C12  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 N8   O17 H171 H172
CONECT      O17    2 C17  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    MKC             44
HETNAM     MKC 6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL
FORMUL      MKC    C17 H22 N2 O3

RESIDUE   MKE     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      C      3 CA   O    CMK
CONECT      O      1 C
CONECT      CMK    4 C   HMK1 HMK2 HMK3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 OE1
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT     HMK3    1 CMK
END   
HET    MKE             21
HETSYN     MKE METHYLKETONE GLUTAMATE
HETNAM     MKE (4S)-4-AMINO-5-OXOHEXANOIC ACID
FORMUL      MKE    C6 H11 N1 O3

RESIDUE   MLA     11
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1   H1A
CONECT      O1B    1 C1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     3 C2   O3A  O3B
CONECT      O3A    1 C3
CONECT      O3B    2 C3   H3B
CONECT      H1A    1 O1A
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      H3B    1 O3B
END   
HET    MLA             11
HETSYN     MLA DICARBOXYLIC ACID C3; PROPANEDIOLIC ACID; METAHNEDICARB
HETSYN   2 MLA OXYLIC ACID
HETNAM     MLA MALONIC ACID
FORMUL      MLA    C3 H4 O4

RESIDUE   MLC     92
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7  HP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CM1
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    2 P3   H31
CONECT      O32    2 P3   H32
CONECT      O33    1 P3
CONECT      CM1    3 S    CM2  OM2
CONECT      CM2    4 CM1  CM3 HM21 HM22
CONECT      CM3    3 CM2  OM3  OM4
CONECT      OM2    1 CM1
CONECT      OM3    2 CM3  HO3
CONECT      OM4    1 CM3
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H31    1 O31
xxCONECT      H32    1 O32
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
xxCONECT      HO3    1 OM3
END   
HET    MLC             92
HETNAM     MLC MALONYL-COENZYME A
FORMUL      MLC    C24 H38 N7 O19 P3 S1

RESIDUE   MLD    123
CONECT      CAA    4 CAB HAA1 HAA2 HAA3
CONECT      CAB    3 CAA  OAC  N2
CONECT      OAC    1 CAB
CONECT      N2     3 CAB  C2   HN2
CONECT      C2     4 N2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   CA4
CONECT      CA4    4 O1   CA5  CA3  HA4
CONECT      CA5    4 CA4  OA5  CA6  HA5
CONECT      OA5    2 CA5  CA1
CONECT      CA6    4 CA5  OA6 HA61 HA62
CONECT      OA6    2 CA6  CA1
CONECT      CA1    4 OA5  OA6  CA2  HA1
CONECT      CA2    4 CA1  NAD  CA3  HA2
CONECT      NAD    3 CA2  CAE HNAD
CONECT      CAE    3 NAD  CAF  OAG
CONECT      CAF    4 CAE HAF1 HAF2 HAF3
CONECT      OAG    1 CAE
CONECT      CA3    4 CA4  CA2  OAH  HA3
CONECT      OAH    2 CA3  CAI
CONECT      CAI    4 OAH  CAJ  CAL  HAI
CONECT      CAJ    4 CAI HAJ1 HAJ2 HAJ3
CONECT      CAL    3 CAI  OAM  N
CONECT      OAM    1 CAL
CONECT      N      3 CAL  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    NAN
CONECT      O      1 C
CONECT      NAN    3 C    CAO HNAN
CONECT      CAO    4 NAN  CAP  CBB  HAO
CONECT      CAP    3 CAO  OBA  OAQ
CONECT      OBA    2 CAP HOBA
CONECT      OAQ    1 CAP
CONECT      CBB    4 CAO  CBC HBB1 HBB2
CONECT      CBC    4 CBB  CBD HBC1 HBC2
CONECT      CBD    3 CBC  OBE  NBF
CONECT      OBE    1 CBD
CONECT      NBF    3 CBD  CBG HNBF
CONECT      CBG    4 NBF  CBH  CBP  HBG
CONECT      CBH    3 CBG  OBI  NBJ
CONECT      OBI    1 CBH
CONECT      NBJ    3 CBH  CBK HNBJ
CONECT      CBK    4 NBJ  CBL  CBM  HBK
CONECT      CBL    4 CBK HBL1 HBL2 HBL3
CONECT      CBM    3 CBK  OBO  OBN
CONECT      OBO    1 CBM
CONECT      OBN    2 CBM HOBN
CONECT      CBP    4 CBG  CBQ HBP1 HBP2
CONECT      CBQ    4 CBP  CBR HBQ1 HBQ2
CONECT      CBR    4 CBQ  CBS HBR1 HBR2
CONECT      CBS    4 CBR  CBT  NBW  HBS
CONECT      CBT    3 CBS  OBV  OBU
CONECT      OBV    1 CBT
CONECT      OBU    2 CBT HOBU
CONECT      NBW    3 CBS HBW1 HBW2
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT     HNAD    1 NAD
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT      HA3    1 CA3
CONECT      HAI    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HNAN    1 NAN
CONECT      HAO    1 CAO
xxCONECT     HOBA    1 OBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HNBF    1 NBF
CONECT      HBG    1 CBG
CONECT     HNBJ    1 NBJ
CONECT      HBK    1 CBK
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBL3    1 CBL
xxCONECT     HOBN    1 OBN
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT      HBS    1 CBS
xxCONECT     HOBU    1 OBU
CONECT     HBW1    1 NBW
CONECT     HBW2    1 NBW
END   
HET    MLD            123
HETSYN     MLD 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACE
HETSYN   2 MLD TAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BET
HETSYN   3 MLD A-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMIN
HETSYN   4 MLD OPIMELYL-D-ALANINE
HETNAM     MLD GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-M
HETNAM   2 MLD ESO-A2PM-D-ALA
FORMUL      MLD    C37 H59 N7 O20

RESIDUE   MLE     25
CONECT      N      3 CN   CA   H
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    MLE             25
HETNAM     MLE N-METHYLLEUCINE
FORMUL      MLE    C7 H15 N1 O2

RESIDUE   MLG     32
CONECT      C06    3 C05  C01  H06
CONECT      C05    3 C06  C04  H05
CONECT      C04    3 C05 CL08  C03
CONECT     CL08    1 C04
CONECT      C03    3 C04  C02  H03
CONECT      C02    3 C03 CL07  C01
CONECT     CL07    1 C02
CONECT      C01    3 C06  C02  O09
CONECT      O09    2 C01  C10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C10    4 O09  C11 H101 H102
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C17  C14
CONECT      C17    4 N13 H171 H172 H173
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    2 C14  C16
CONECT      C16    2 C15  H16
CONECT      H06    1 C06
CONECT      H05    1 C05
CONECT      H03    1 C03
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
END   
HET    MLG             32
HETSYN     MLG N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE
HETNAM     MLG N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNY
HETNAM   2 MLG LAMINE
FORMUL      MLG    C13 H15 Cl2 N1 O1

RESIDUE   MLI      9
CONECT      C1     4 C2   C3   H11  H12
CONECT      C2     3 C1   O6   O7
CONECT      C3     3 C1   O8   O9
CONECT      O6     1 C2
CONECT      O7     1 C2
CONECT      O8     1 C3
CONECT      O9     1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    MLI              9
HETNAM     MLI MALONATE ION
FORMUL      MLI    C3 H2 O4 2-

RESIDUE   MLK     99
CONECT      O8     1 C8
CONECT      C8     3 O8   C9   N7
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    3 C10  O11  N7
CONECT      O11    1 C11
CONECT      N7     3 C8   C11  C6
CONECT      C6     3 N7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C13
CONECT      C13    3 C1   O13  O14
CONECT      O13    1 C13
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  C21  C17  C23
CONECT      C21    4 C16  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  O19  C18  H19
CONECT      O19    2 C19  C22
CONECT      C22    4 O19 H221 H222 H223
CONECT      C18    4 C19  C17  C26  C30
CONECT      C17    4 C16  C18  C28  H17
CONECT      C26    4 C18  N23  C27  H26
CONECT      N23    3 C26  C24  C23
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C23    4 C16  N23 H231 H232
CONECT      C30    4 C18  C33  C31  H30
CONECT      C33    4 C30  C34 H331 H332
CONECT      C34    4 C33  C35  C38  H34
CONECT      C35    4 C34  O35  C36  H35
CONECT      O35    2 C35  C37
CONECT      C37    4 O35 H371 H372 H373
CONECT      C36    4 C35  C32 H361 H362
CONECT      C31    4 C30  C38  C32  H31
CONECT      C38    4 C34  C31  O38  H38
CONECT      O38    2 C38  C39
CONECT      C39    4 O38 H391 H392 H393
CONECT      C32    4 C36  C31  O32  C27
CONECT      O32    2 C32  H32
CONECT      C27    4 C26  C32  O27  C28
CONECT      O27    2 C27  H27
CONECT      C28    4 C17  C27  O28  H28
CONECT      O28    2 C28  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H17    1 C17
CONECT      H26    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H31    1 C31
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H32    1 O32
CONECT      H27    1 O27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    MLK             99
HETNAM     MLK METHYLLYCACONITINE
FORMUL      MLK    C37 H50 N2 O10

RESIDUE   MLL     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      C      3 CA   O    O9
CONECT      O      1 C
CONECT      O9     2 C    C10
CONECT      C10    4 O9  H101 H102 H103
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    MLL             25
HETNAM     MLL METHYL L-LEUCINATE
FORMUL      MLL    C7 H15 N1 O2

RESIDUE   MLM     12
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   O3   N6
CONECT      O3     1 C3
CONECT      N6     3 C3  H6N1 H6N2
CONECT      H1     1 O1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    MLM             12
HETNAM     MLM 3-AMINO-3-OXOPROPANOIC ACID
FORMUL      MLM    C3 H5 N1 O3

RESIDUE   MLN     58
CONECT      O3     2 P1  HOP3
CONECT      P1     4 O3   O1   O2   O4
CONECT      O1     1 P1
CONECT      O2     2 P1   C5
CONECT      O4     2 P1  HOP4
CONECT      C5     4 O2   C6   C7  HC51
CONECT      C6     3 C5   O11  N12
CONECT      C7     4 C5   C8  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9  H101 H102 H103
CONECT      O11    1 C6
CONECT      N12    3 C6   C13 HN12
CONECT      C13    4 N12  C14  C18 HC13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C17 HC15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    3 C13  N19  O20
CONECT      N19    3 C18  C21 HN19
CONECT      O20    1 C18
CONECT      C21    3 N19  C22  C26
CONECT      C22    3 C21  C23 HC22
CONECT      C23    3 C22  C24 HC23
CONECT      C24    3 C23  C25  N27
CONECT      C25    3 C24  C26 HC25
CONECT      C26    3 C21  C25 HC26
CONECT      N27    3 C24  O28  O29
CONECT      O28    1 N27
CONECT      O29    1 N27
xxCONECT     HOP3    1 O3
xxCONECT     HOP4    1 O4
CONECT     HC51    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     HN12    1 N12
CONECT     HC13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HC15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     HN19    1 N19
CONECT     HC22    1 C22
CONECT     HC23    1 C23
CONECT     HC25    1 C25
CONECT     HC26    1 C26
END   
HET    MLN             58
HETNAM     MLN (S)-2-(PHOSPHONOXY)CAPROYL-L-LEUCYL-P-NITROANILIDE
FORMUL      MLN    C18 H28 N3 O8 P1

RESIDUE   MLP     15
CONECT      C1     4 C2   C3   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C1   C2   N4   P5
CONECT      N4     3 C3  HN41 HN42
CONECT      P5     4 C3   O6   O7   O8
CONECT      O6     2 P5   HO6
CONECT      O7     1 P5
CONECT      O8     1 P5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
xxCONECT      HO6    1 O6
END   
HET    MLP             15
HETNAM     MLP 1-AMINOCYCLOPROPYLPHOSPHONATE
FORMUL      MLP    C3 H7 N1 O3 P1 1-

RESIDUE   MLR     66
CONECT      C1A    4 C2A  O1X  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1X    2 C1A  H1X
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HOB6
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C4C HOC4
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H1X    1 O1X
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     HOB6    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC4    1 O4C
CONECT     HOC6    1 O6C
END   
HET    MLR             66
HETSYN     MLR AMYLOTRIOSE
HETNAM     MLR MALTOTRIOSE
FORMUL      MLR    C18 H32 O16

RESIDUE   MLT     14
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      C2     4 C1   O3   C3   H2
CONECT      O3     2 C2   HO3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4   O5
CONECT      O4     1 C4
CONECT      O5     2 C4   HO5
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO5    1 O5
END   
HET    MLT             14
HETNAM     MLT MALATE ION
FORMUL      MLT    C4 H5 O5 1-

RESIDUE   MLY     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CH1  CH2
CONECT      CH1    4 NZ  HH11 HH12 HH13
CONECT      CH2    4 NZ  HH21 HH22 HH23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HH13    1 CH1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      HXT    1 OXT
END   
HET    MLY             30
HETNAM     MLY N-DIMETHYL-LYSINE
FORMUL      MLY    C8 H18 N2 O2

RESIDUE   MLZ     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CM   HZ
CONECT      CM     4 NZ  HCM1 HCM2 HCM3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
CONECT     HCM3    1 CM
CONECT      HXT    1 OXT
END   
HET    MLZ             27
HETNAM     MLZ N-METHYL-LYSINE
FORMUL      MLZ    C7 H16 N2 O2

RESIDUE   MM1     39
CONECT      CU1    4 N4   N7   N11  N14
CONECT      C1     4 C2   N14 H11A  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     4 CU1  C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     4 CU1  C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    4 CU1  C10  C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    4 CU1  C1   C13  H14
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
END   
HET    MM1             39
HETSYN     MM1 CU-CYCLAM
HETNAM     MM1 1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II)
FORMUL      MM1    C10 H24 Cu1 N4

RESIDUE   MM2     92
CONECT      CU1    4 N4   N7   N11  N14
CONECT      C1     4 C2   N14 H11A  H12
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     4 CU1  C3   C5   C28
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     4 CU1  C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    4 CU1  C10  C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    4 CU1  C1   C13  H14
CONECT      CU2    4 N1   N2   N3   N5
CONECT      C4     4 C7   N5   H41  H42
CONECT      C7     4 C4   C11  H71  H72
CONECT      C11    4 C7   N1  H111 H112
CONECT      N1     4 CU2  C11  C14  C27
CONECT      C14    4 N1   C15 H141 H142
CONECT      C15    4 C14  N2  H151 H152
CONECT      N2     4 CU2  C15  C16  HN2
CONECT      C16    4 N2   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N3  H181 H182
CONECT      N3     4 CU2  C18  C19  HN3
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  N5  H201 H202
CONECT      N5     4 CU2  C4   C20  HN5
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 N1   C22 H271 H272
CONECT      C28    4 N4   C25 H281 H282
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN2    1 N2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN3    1 N3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN5    1 N5
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    MM2             92
HETSYN     MM2 CU-BICYCLAM
HETNAM     MM2 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA
HETNAM   2 MM2 -CYCLOTETRADECANE]CU(II)2
FORMUL      MM2    C28 H54 Cu2 N8

RESIDUE   MM3     46
CONECT      C1     3 C2   C6   S9
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      O7     2 C4   C8
CONECT      C8     4 O7   H81  H82  H83
CONECT      S9     4 C1   O10  O11  N12
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      N12    3 S9   C13  C18
CONECT      C13    4 N12  C14  C   H131
CONECT      C14    4 C13  S15  C19  C20
CONECT      S15    2 C14  C16
CONECT      C16    4 S15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 N12  C17 H181 H182
CONECT      C19    4 C14 H191 H192 H193
CONECT      C20    4 C14 H201 H202 H203
CONECT      C      3 C13  NA   OB
CONECT      NA     3 C    OA   HNA
CONECT      OA     2 NA   HOA
CONECT      OB     1 C
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HNA    1 NA
CONECT      HOA    1 OA
END   
HET    MM3             46
HETNAM     MM3 N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-H
HETNAM   2 MM3 EXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE
FORMUL      MM3    C15 H22 N2 O5 S2

RESIDUE   MM4      3
CONECT      MO     2 OM1  OM2
CONECT      OM1    1 MO
CONECT      OM2    1 MO
END   
HET    MM4              3
HETNAM     MM4 MOLYBDENUM (IV) OXIDE
FORMUL      MM4    Mo1 O2

RESIDUE   MM5     86
CONECT      C13    4 N14  C12 H131 H132
CONECT      N14    3 C13  C1   NI1
CONECT      C1     4 N14  C2   H11  H12
CONECT      NI1    4 N14  N11  N7   N4
CONECT      C12    4 C13  N11 H121 H122
CONECT      N11    3 NI1  C12  C10
CONECT      C10    4 N11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   N7   H81  H82
CONECT      N7     3 NI1  C8   C6
CONECT      C6     4 N7   C5   H61  H62
CONECT      C5     4 C6   N4   H51  H52
CONECT      N4     4 NI1  C5   C3   C28
CONECT      C3     4 N4   C2   H31  H32
CONECT      C2     4 C1   C3   H21  H22
CONECT      C4     3 C7   C16  H4
CONECT      C7     3 C4   C11  H7
CONECT      C11    3 C7   C14  C28
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C4   C15  C17
CONECT      C17    4 C16  N1  H171 H172
CONECT      N1     4 C17  C18  C27  NI2
CONECT      C18    4 N1   C19 H181 H182
CONECT      C19    4 C18  N2  H191 H192
CONECT      N2     3 C19  C20  NI2
CONECT      C20    4 N2   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N3  H221 H222
CONECT      N3     3 C22  C23  NI2
CONECT      C23    4 N3   C24 H231 H232
CONECT      C24    4 C23  N5  H241 H242
CONECT      N5     3 C24  C25  NI2
CONECT      C25    4 N5   C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 N1   C26 H271 H272
CONECT      NI2    4 N1   N2   N3   N5
CONECT      C28    4 N4   C11 H281 H282
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    MM5             86
HETSYN     MM5 NICKEL(II)XYLYLBICYCLAM
HETNAM     MM5 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA
HETNAM   2 MM5 CYCLOTETRADECANE]NI(II)
FORMUL      MM5    C28 H48 N8 Ni2

RESIDUE   MM6     35
CONECT      C13    4 N14  C12 H131 H132
CONECT      N14    3 C13  C1   NI1
CONECT      C1     4 N14  C2   H11  H12
CONECT      NI1    4 N14  N11  N7   N4
CONECT      C12    4 C13  N11 H121 H122
CONECT      N11    3 NI1  C12  C10
CONECT      C10    4 N11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   N7   H81  H82
CONECT      N7     3 NI1  C8   C6
CONECT      C6     4 N7   C5   H61  H62
CONECT      C5     4 C6   N4   H51  H52
CONECT      N4     3 NI1  C5   C3
CONECT      C3     4 N4   C2   H31  H32
CONECT      C2     4 C1   C3   H21  H22
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    MM6             35
HETSYN     MM6 NICKEL(II)(CYCLAM)
HETNAM     MM6 NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE)
FORMUL      MM6    C10 H20 N4 Ni1

RESIDUE   MMA     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MMA             27
HETNAM     MMA O1-METHYL-MANNOSE
FORMUL      MMA    C7 H14 O6

RESIDUE   MMC      5
CONECT      HG     1 C
CONECT      C      4 HG   H1   H2   H3
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
END   
HET    MMC              5
HETNAM     MMC METHYL MERCURY ION
FORMUL      MMC    C1 H3 Hg1 1+

RESIDUE   MME     23
CONECT      N      3 CA   CM   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    MME             23
HETNAM     MME N-METHYL METHIONINE
FORMUL      MME    C6 H13 N1 O2 S1

RESIDUE   MMI    114
CONECT      C11    4 C12  N1   C15  H11
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      N1     3 C11  C16  HN1
CONECT      C16    3 N1   O12  O13
CONECT      O12    1 C16
CONECT      O13    2 C16  C17
CONECT      C17    4 O13  C28 H171 H172
CONECT      C15    3 C11  O11  N21
CONECT      O11    1 C15
CONECT      N21    3 C15  C21  H2
CONECT      C21    4 N21  C22  C29  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  O22  N22
CONECT      O22    1 C23
CONECT      N22    3 C23  C24  H22
CONECT      C29    3 C21  O21  N3
CONECT      O21    1 C29
CONECT      C28    4 C17  C27 H281 H282
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 N22  C25 H241 H242
CONECT      N3     3 C29  C31  HN3
CONECT      C31    4 N3   C32  C33  H1
CONECT      C32    4 C31  O31  C37  H32
CONECT      O31    2 C32  H31
CONECT      C33    4 C31  C34 H331 H332
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      C37    4 C32  C38 H371 H372
CONECT      C38    4 C37  C39  C30  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      C30    3 C38  O32  N4
CONECT      O32    1 C30
CONECT      N4     3 C30  C41  HN4
CONECT      C41    4 N4   C42  C45  H41
CONECT      C42    4 C41  C44  C43  H42
CONECT      C45    3 C41  O4   N5
CONECT      O4     1 C45
CONECT      C44    4 C42 H441 H442 H443
CONECT      C43    4 C42 H431 H432 H433
CONECT      N5     3 C45  C51  HN5
CONECT      C51    4 N5   C52 H511 H512
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  H57
CONECT      C56    3 C57  C55  H56
CONECT      C55    3 C56  C54  H55
CONECT      C54    3 C55  C53  H54
CONECT      C53    3 C52  C54  H53
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN1    1 N1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H2     1 N21
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H22    1 N22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN3    1 N3
CONECT      H1     1 C31
CONECT      H32    1 C32
CONECT      H31    1 O31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      HN4    1 N4
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      HN5    1 N5
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H57    1 C57
CONECT      H56    1 C56
CONECT      H55    1 C55
CONECT      H54    1 C54
CONECT      H53    1 C53
END   
HET    MMI            114
HETSYN     MMI MMI-175
HETNAM     MMI N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METH
HETNAM   2 MMI YLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-
HETNAM   3 MMI (4S,7S)-4-ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYC
HETNAM   4 MMI LOHEXADECANE-7-CARBOXAMIDE
FORMUL      MMI    C38 H62 N6 O8

RESIDUE   MMN     34
CONECT      C8     4 C7   H81  H82  H83
CONECT      C7     4 C8   O7   N1   H7
CONECT      O7     2 C7   HO7
CONECT      N1     3 C7   C2   HN1
CONECT      C2     4 N1   C1   C3   H2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    MMN             34
HETSYN     MMN N-ACETYLMANNOSAMINITOL
HETNAM     MMN 5-DEOXY-5-{[(1S)-1-HYDROXYETHYL]AMINO}-D-GLUCITOL
FORMUL      MMN    C8 H19 N1 O6

RESIDUE   MMO     29
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     2 CD   CZ
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      NH1    3 CZ  HH11 HH12
CONECT      CN     4 N    HC1  HC2  HC3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT      HC1    1 CN
CONECT      HC2    1 CN
CONECT      HC3    1 CN
CONECT      HXT    1 OXT
END   
HET    MMO             29
HETNAM     MMO N~5~-(DIAMINOMETHYLENE)-N~2~-METHYLORNITHINE
FORMUL      MMO    C7 H16 N4 O2

RESIDUE   MMP     83
CONECT      C1     4 N1   H11  H12  H13
CONECT      N1     3 C1   C11  C14
CONECT      C11    3 N1   C12  C45
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 N1   C13  C15
CONECT      C15    3 C14  C21  H15
CONECT      C16    4 C12 H161 H162 H163
CONECT      C17    4 C13  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      N2     2 C21  C24
CONECT      C21    3 C15  N2   C22
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 N2   C23  C25
CONECT      C25    3 C24  C31  H25
CONECT      C26    4 C22 H261 H262 H263
CONECT      C27    4 C23  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      N3     3 C31  C34  HN3
CONECT      C31    3 C25  N3   C32
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 N3   C33  C35
CONECT      C35    3 C34  C41  H35
CONECT      C36    4 C32 H361 H362 H363
CONECT      C37    4 C33  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O31  O32
CONECT      O31    2 C39 HO31
CONECT      O32    1 C39
CONECT      N4     2 C41  C44
CONECT      C41    3 C35  N4   C42
CONECT      C42    3 C41  C43  C47
CONECT      C43    3 C42  C44  C46
CONECT      C44    3 N4   C43  C45
CONECT      C45    3 C11  C44  H45
CONECT      C46    4 C43 H461 H462 H463
CONECT      C47    4 C42  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    3 C48  O41  O42
CONECT      O41    2 C49 HO41
CONECT      O42    1 C49
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HN3    1 N3
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
xxCONECT     HO31    1 O31
CONECT      H45    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
xxCONECT     HO41    1 O41
END   
HET    MMP             83
HETNAM     MMP N-METHYLMESOPORPHYRIN
FORMUL      MMP    C35 H40 N4 O4

RESIDUE   MMQ      9
CONECT      S1     2 C1P  HS1
CONECT      P      4 O1P  O2P  O3P  C1P
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      C1P    4 S1   P   HC11 HC12
CONECT      HS1    1 S1
CONECT     HC11    1 C1P
CONECT     HC12    1 C1P
END   
HET    MMQ              9
HETNAM     MMQ MERCAPTOMETHYL PHOSPHONATE
FORMUL      MMQ    C1 H3 O3 P1 S1 2-

RESIDUE   MMT     39
CONECT      C3X    4 NP  HC31 HC32 HC33
CONECT      NP     3 C3X  CP   O5'
CONECT      CP     4 NP  HNP1 HNP2 HNP3
CONECT      O5'    2 NP   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C5M    4 C5   H71  H72  H73
CONECT     HC31    1 C3X
CONECT     HC32    1 C3X
CONECT     HC33    1 C3X
CONECT     HNP1    1 CP
CONECT     HNP2    1 CP
CONECT     HNP3    1 CP
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
END   
HET    MMT             39
HETNAM     MMT 5'-O-(DIMETHYLAMINO)-THYMIDINE
FORMUL      MMT    C12 H19 N3 O5

RESIDUE   MMZ     13
CONECT      N1     3 C1A  C2   HN1
CONECT      C1A    3 N1   C3A  H1A
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C3A  C4
CONECT      C3A    3 C1A  N3   H3A
CONECT      C4     4 N3   H41  H42  H43
CONECT      HN1    1 N1
CONECT      H1A    1 C1A
CONECT      H3A    1 C3A
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    MMZ             13
HETSYN     MMZ METHIMAZOLE
HETNAM     MMZ 1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE
FORMUL      MMZ    C4 H6 N2 S1

RESIDUE    MN      1
END   
HET    MN               1
HETNAM     MN  MANGANESE (II) ION
FORMUL      MN     Mn1 2+

RESIDUE   MN1     20
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C    C5   H4
CONECT      C      3 C4   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO2    1 O2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    MN1             20
HETNAM     MN1 4-CARBOXYPIPERIDINE
FORMUL      MN1    C6 H11 N1 O2

RESIDUE   MN2     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   C   H101 H102
CONECT      C      3 C10  O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C11    4 C4   N12 H111 H112
CONECT      N12    4 C11 HN21 HN22 HN23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO2    1 O2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN21    1 N12
CONECT     HN22    1 N12
CONECT     HN23    1 N12
END   
HET    MN2             32
HETNAM     MN2 1-CARBOXYETHYLAMINOMETHYL-4-AMINOMETHYLBENZENE
FORMUL      MN2    C11 H17 N2 O2 1+

RESIDUE   MN3      1
END   
HET    MN3              1
HETNAM     MN3 MANGANESE (III) ION
FORMUL      MN3    Mn1 3+

RESIDUE   MN5     16
CONECT      O1     3 MN  HO11 HO12
CONECT      O2     3 MN  HO21 HO22
CONECT      O3     3 MN  HO31 HO32
CONECT      O4     3 MN  HO41 HO42
CONECT      O5     3 MN  HO51 HO52
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
END   
HET    MN5             16
HETNAM     MN5 MANGANESE ION, 5 WATERS COORDINATED
FORMUL      MN5    H10 Mn1 O5 2+

RESIDUE   MN6     19
CONECT      O1     3 MN  HO11 HO12
CONECT      O2     3 MN  HO21 HO22
CONECT      O3     3 MN  HO31 HO32
CONECT      O4     3 MN  HO41 HO42
CONECT      O5     3 MN  HO51 HO52
CONECT      O6     3 MN  HO61 HO62
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
END   
HET    MN6             19
HETNAM     MN6 MANGANESE ION, 6 WATERS COORDINATED
FORMUL      MN6    H12 Mn1 O6

RESIDUE   MN7     32
CONECT      C1     3 C    C2   C6
CONECT      C      3 C1   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    MN7             32
HETNAM     MN7 1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZENE
FORMUL      MN7    C12 H17 N1 O2

RESIDUE   MN8     39
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   C3   N9
CONECT      C3     3 C2   C4   S7
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      S7     2 C3   C8
CONECT      C8     3 S7   N9   C10
CONECT      N9     2 C2   C8
CONECT      C10    4 C8   N11  C15  H10
CONECT      N11    3 C10  C12  HN1
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C10  C14 H151 H152
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H10    1 C10
CONECT      HN1    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    MN8             39
HETNAM     MN8 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE
FORMUL      MN8    C16 H18 N2 O2 S1

RESIDUE   MNA     43
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 O2  H121 H122 H123
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O2     2 C2   C12
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    MNA             43
HETNAM     MNA 2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURAMINIC ACID
FORMUL      MNA    C12 H21 N1 O9

RESIDUE   MNB     18
CONECT      C6     3 C1   C5   HC6
CONECT      C1     3 C6   C2   C10
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C6   C4   S5
CONECT      S5     2 C5   HS5
CONECT      C10    3 C1   O12  O11
CONECT      O12    2 C10  H12
CONECT      O11    1 C10
CONECT      N7     3 C2   O9   O8
CONECT      O9     1 N7
CONECT      O8     1 N7
CONECT      HC6    1 C6
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HS5    1 S5
xxCONECT      H12    1 O12
END   
HET    MNB             18
HETNAM     MNB 5-MERCAPTO-2-NITRO-BENZOIC ACID
FORMUL      MNB    C7 H5 N1 O4 S1

RESIDUE   MNC      6
CONECT      C      1 N
CONECT      N      2 C    C1
CONECT      C1     4 N    H11  H12  H13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    MNC              6
HETNAM     MNC METHYL ISOCYANIDE
FORMUL      MNC    C2 H3 N1

RESIDUE   MNG     70
CONECT      C1     3 C2   C16  O1
CONECT      C2     3 C1   C3   C5'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C17  O4
CONECT      C5     3 C17  C18  O5
CONECT      C6     3 C18  C19  O6
CONECT      C7     4 C8   C19  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C9M  O9
CONECT      C10    4 C9   C20 H101 H102
CONECT      C11    3 C20  C21  H11
CONECT      C12    3 C16  C21  O12
CONECT      C16    3 C1   C12  C17
CONECT      C17    3 C4   C5   C16
CONECT      C18    3 C5   C6   C21
CONECT      C19    3 C6   C7   C20
CONECT      C20    3 C10  C11  C19
CONECT      C21    3 C11  C12  C18
CONECT      C1'    4 C2'  O1   O1'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  N1   H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C2   C4'  C5M  O1'
CONECT      C5M    4 C5' H5M1 H5M2 H5M3
CONECT      C1M    4 N1  H1M1 H1M2 H1M3
CONECT      C2M    4 N1  H2M1 H2M2 H2M3
CONECT      C7M    4 O7  H7M1 H7M2 H7M3
CONECT      C9M    4 C9  H9M1 H9M2 H9M3
CONECT      O1     2 C1   C1'
CONECT      O4     2 C4   HO4
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C7M
CONECT      O9     2 C9   HO9
CONECT      O12    1 C12
CONECT      O1'    2 C1'  C5'
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4' HO4'
CONECT      N1     3 C3'  C1M  C2M
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H9M1    1 C9M
CONECT     H9M2    1 C9M
CONECT     H9M3    1 C9M
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT     HO2'    1 O2'
CONECT     HO4'    1 O4'
END   
HET    MNG             70
HETNAM     MNG MENOGARIL
FORMUL      MNG    C28 H31 N1 O10

RESIDUE   MNH     75
CONECT      MN     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MN   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H1A
CONECT      O2A    1 CGA
CONECT      NB     3 MN   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MN   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 MN   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H1A    1 O1A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    MNH             75
HETNAM     MNH MANGANESE PROTOPORPHYRIN IX
FORMUL      MNH    C34 H32 Mn1 N4 O4 4+

RESIDUE   MNI     45
CONECT      O1B    1 C1B
CONECT      C1B    3 O1B  C2B  N1B
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  N5B  C6B
CONECT      N5B    3 C5B  C8B  C9B
CONECT      C8B    4 N5B H8B1 H8B2 H8B3
CONECT      C9B    4 N5B H9B1 H9B2 H9B3
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C2B  C6B  H7B
CONECT      N1B    3 C1B  C1A HN1B
CONECT      C1A    4 N1B  C2A H1A1 H1A2
CONECT      C2A    4 C1A  N5A  C3A  H2A
CONECT      N5A    3 C2A  C5M HN5A
CONECT      C5M    4 N5A  C6A  C4A  H5M
CONECT      C6A    4 C5M  O6A H6A1 H6A2
CONECT      O6A    2 C6A HO6A
CONECT      C4A    4 C5M  O4A  C3A  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H8B3    1 C8B
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H9B3    1 C9B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT     HN1B    1 N1B
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT      H2A    1 C2A
CONECT     HN5A    1 N5A
CONECT      H5M    1 C5M
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO6A    1 O6A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
END   
HET    MNI             45
HETSYN     MNI 1-(4-DIMETHYLAMINO)BENZOYLAMINO-1,2,5-TRIDEOXY-2,5-IMIN
HETSYN   2 MNI O-D-MANNITOL
HETNAM     MNI N-{[(2R,3R,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PYRROL
HETNAM   2 MNI IDIN-2-YL]METHYL}-4-(DIMETHYLAMINO)BENZAMIDE
FORMUL      MNI    C15 H23 N3 O4

RESIDUE   MNL     28
CONECT      N      3 CA   CM1  H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   CM4  HG
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM4    4 CG  HM41 HM42 HM43
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    MNL             28
HETNAM     MNL 4,N-DIMETHYLNORLEUCINE
FORMUL      MNL    C8 H17 N1 O2

RESIDUE   MNM     24
CONECT      C1     4 C2   C3   O4   HC1
CONECT      C2     4 C1   O5   N6   HC2
CONECT      C3     4 C1   O7   C8   HC3
CONECT      O4     2 C1   HO4
CONECT      O5     2 C2   HO5
CONECT      N6     3 C2   C10  HN6
CONECT      O7     2 C3   HO7
CONECT      C8     4 C3   C9   C10  HC8
CONECT      C9     4 C8   O11 HC91 HC92
CONECT      C10    4 N6   C8   H1   H10
CONECT      O11    2 C9   H11
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HN6    1 N6
CONECT      HO7    1 O7
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      H1     1 C10
CONECT      H10    1 C10
CONECT      H11    1 O11
END   
HET    MNM             24
HETNAM     MNM (2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-PIPERIDI
HETNAM   2 MNM NE
FORMUL      MNM    C6 H13 N1 O4

RESIDUE   MNN     17
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   O10  H7
CONECT      C8     2 C7   N9
CONECT      N9     1 C8
CONECT      O10    2 C7   H10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 O10
END   
HET    MNN             17
HETSYN     MNN (S)-HYDROXY(PHENYL)ACETONITRILE
HETNAM     MNN (S)-MANDELIC ACID NITRILE
FORMUL      MNN    C8 H7 N1 O1

RESIDUE   MNO     70
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C2   O1   N1
CONECT      O1     1 C11
CONECT      N1     3 C11  C12  HN1
CONECT      C12    4 N1   C13  C14  H12
CONECT      C13    3 C12  O2   N2
CONECT      O2     1 C13
CONECT      C14    4 C12  C16  C17  H14
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C14 H171 H172 H173
CONECT      N2     3 C13  C18  C22
CONECT      C18    4 N2   C19  C20  H18
CONECT      C19    3 C18  O3   N3
CONECT      O3     1 C19
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 N2   C21 H221 H222
CONECT      N3     3 C19  C26  HN3
CONECT      C24    4 C25  C26 H241 H242
CONECT      C25    3 C24  N4   O5
CONECT      N4     3 C25  S1   HN4
CONECT      O5     1 C25
CONECT      C26    4 N3   C24  C27  H26
CONECT      S1     4 N4   O4   O7   C15
CONECT      O4     1 S1
CONECT      O7     1 S1
CONECT      C15    4 S1  H151 H152 H153
CONECT      O6     1 C27
CONECT      C27    3 C26  O6   H27
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HN3    1 N3
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN4    1 N4
CONECT      H26    1 C26
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H27    1 C27
END   
HET    MNO             70
HETNAM     MNO (3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L
HETNAM   2 MNO -PROLYL}AMINO)-4-OXOBUTANAMIDE
FORMUL      MNO    C26 H32 N4 O7 S1

RESIDUE   MNP     20
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C1'  H21  H22
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  N3'  C4'
CONECT      N3'    3 C3'  O3'  O4'
CONECT      O3'    1 N3'
CONECT      O4'    1 N3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO2    1 O2
END   
HET    MNP             20
HETNAM     MNP 2-(3-NITROPHENYL)ACETIC ACID
FORMUL      MNP    C8 H7 N1 O4

RESIDUE   MNQ     36
CONECT      BE     4 F1   F2   F3   OB3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      PB     4 OB1  OB2  OB3  OA3
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB3    2 BE   PB
CONECT      OA3    2 PB   PA
CONECT      PA     4 OA3  OA1  OA2  OE2
CONECT      OA1    2 PA  HOA2
CONECT      OA2    1 PA
CONECT      OE2    2 PA   CA1
CONECT      NA3    3 CA2  C1  HNA1
CONECT      CA2    4 NA3  CA1 HA21 HA22
CONECT      CA1    4 OE2  CA2 HA11 HA12
CONECT      C1     3 NA3  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   N3
CONECT      C2     3 C1   C3   H2
CONECT      N3     3 C3   O3A  O3B
CONECT      O3A    1 N3
CONECT      O3B    1 N3
xxCONECT     HOB2    1 OB2
xxCONECT     HOA2    1 OA1
CONECT     HNA1    1 NA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
END   
HET    MNQ             36
HETNAM     MNQ M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI
HETNAM   2 MNQ DE
FORMUL      MNQ    C8 H11 Be1 F3 N2 O9 P2 1-

RESIDUE   MNR     75
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  C3A  NA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  C3B  NB
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  C3C  NC
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C1D    3 CHD  C2D  ND
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  C3D  ND
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      MN     4 NA   NB   NC   ND
CONECT      NA     3 C1A  C4A  MN
CONECT      NB     3 C1B  C4B  MN
CONECT      NC     3 C1C  C4C  MN
CONECT      ND     3 C1D  C4D  MN
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H1D    1 O1D
END   
HET    MNR             75
HETNAM     MNR PROTOPORPHYRIN IX CONTAINING MN
FORMUL      MNR    C34 H32 Mn1 N4 O4 5+

RESIDUE   MNS     31
CONECT      C1     3 C2   C8A  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      N      3 C5   CM1  CM2
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      S      4 C1   O1S  O2S  N3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N3S    3 S   HN31 HN32
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HN31    1 N3S
CONECT     HN32    1 N3S
END   
HET    MNS             31
HETSYN     MNS DANSYLAMIDE
HETNAM     MNS 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE
FORMUL      MNS    C12 H14 N2 O2 S1

RESIDUE   MNT     58
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 O5'  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4'  C3B  H4B
CONECT      O4'    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B  C'
CONECT      C2B    4 C3B  C1B H2'1 H2'2
CONECT      C1B    4 O4'  C2B  N9   H1'
CONECT      N9     3 C1B  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C'     3 O3'  O1'  C1'
CONECT      O1'    1 C'
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  CM' HN2'
CONECT      CM'    4 N2' HM'1 HM'2 HM'3
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H1'    1 C1B
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT     HN2'    1 N2'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    MNT             58
HETSYN     MNT MANT-ADP
HETNAM     MNT 2'(3')-O-N-METHYLANTHRANILOYL-ADENOSINE-5'-DIPHOSPHATE
FORMUL      MNT    C18 H22 N6 O10 P2

RESIDUE   MNU     42
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C7
CONECT      C7     4 C5   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   H91  H92  H93
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    MNU             42
HETSYN     MNU C5-(METHYLAMINO)METHYL-URIDINE-5'-MONOPHOSPHATE
HETNAM     MNU (2R,4S)-1-[(4R)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]-5-[(
HETNAM   2 MNU METHYLAMINO)METHYL]-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DI
HETNAM   3 MNU OL-5'-MONOPHOSPHATE
FORMUL      MNU    C11 H18 N3 O9 P1

RESIDUE   MNV     23
CONECT      N      3 CN   CA   H
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    NT
CONECT      O      1 C
CONECT      NT     3 C   HNT1 HNT2
CONECT      H      1 N
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
END   
HET    MNV             23
HETNAM     MNV N-METHYL-C-AMINO VALINE
FORMUL      MNV    C6 H14 N2 O1

RESIDUE   MNX     27
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   O13
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      O13    2 C3   C14
CONECT      C14    3 O13  C15  C25
CONECT      C15    3 C14  C16  C22
CONECT      C16    3 C2   C15  O16
CONECT      C22    3 C15  C23  O22
CONECT      C23    3 C22  C24 HC23
CONECT      C24    3 C23  C25 HC24
CONECT      C25    3 C14  C24  N25
CONECT      O16    1 C16
CONECT      O1     2 C1   HO1
CONECT      O22    2 C22 HO22
CONECT      N25    3 C25  O2B  O2A
CONECT      O2B    1 N25
CONECT      O2A    1 N25
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC23    1 C23
CONECT     HC24    1 C24
CONECT      HO1    1 O1
CONECT     HO22    1 O22
END   
HET    MNX             27
HETNAM     MNX 1,8-DI-HYDROXY-4-NITRO-XANTHEN-9-ONE
FORMUL      MNX    C13 H7 N1 O6

RESIDUE   MNY     30
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C13    3 C3   C14  O13
CONECT      C14    3 C13  C15  C25
CONECT      C15    3 C14  C16  C22
CONECT      C16    3 C2   C15  O16
CONECT      C22    3 C15  C23  N22
CONECT      C23    3 C22  C24 HC23
CONECT      C24    3 C23  C25 HC24
CONECT      C25    3 C14  C24  N25
CONECT      O16    1 C16
CONECT      O13    1 C13
CONECT      O1     2 C1   HO1
CONECT      N22    3 C22 H221 H222
CONECT      N25    3 C25 H251 H252
CONECT      O4     2 C4   HO4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC23    1 C23
CONECT     HC24    1 C24
CONECT      HO1    1 O1
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      HO4    1 O4
END   
HET    MNY             30
HETNAM     MNY 5,8-DI-AMINO-1,4-DIHYDROXY-ANTHRAQUINONE
FORMUL      MNY    C14 H10 N2 O4

RESIDUE    MO      1
END   
HET    MO               1
HETNAM     MO  MOLYBDENUM ATOM
FORMUL      MO     Mo1

RESIDUE   MO1      4
CONECT      MG     1 O1
CONECT      O1     3 MG  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    MO1              4
HETNAM     MO1 MAGNESIUM ION, 1 WATER COORDINATED
FORMUL      MO1    H2 Mg1 O1 2+

RESIDUE   MO2      7
CONECT      MG     2 O1   O2
CONECT      O1     3 MG  HO11 HO12
CONECT      O2     3 MG  HO21 HO22
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
END   
HET    MO2              7
HETNAM     MO2 MAGNESIUM ION, 2 WATERS COORDINATED
FORMUL      MO2    H4 Mg1 O2 2+

RESIDUE   MO3     10
CONECT      MG     3 O1   O2   O3
CONECT      O1     3 MG  HO11 HO12
CONECT      O2     3 MG  HO21 HO22
CONECT      O3     3 MG  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    MO3             10
HETNAM     MO3 MAGNESIUM ION, 3 WATERS COORDINATED
FORMUL      MO3    H6 Mg1 O3 2+

RESIDUE   MO4     13
CONECT      MG     4 O1   O2   O3   O4
CONECT      O1     3 MG  HO11 HO12
CONECT      O2     3 MG  HO21 HO22
CONECT      O3     3 MG  HO31 HO32
CONECT      O4     3 MG  HO41 HO42
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
END   
HET    MO4             13
HETNAM     MO4 MAGNESIUM ION, 4 WATERS COORDINATED
FORMUL      MO4    H8 Mg1 O4 2+

RESIDUE   MO5     16
CONECT      O1     3 MG  HO11 HO12
CONECT      O2     3 MG  HO21 HO22
CONECT      O3     3 MG  HO31 HO32
CONECT      O4     3 MG  HO41 HO42
CONECT      O5     3 MG  HO51 HO52
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
END   
HET    MO5             16
HETNAM     MO5 MAGNESIUM ION, 5 WATERS COORDINATED
FORMUL      MO5    H10 Mg1 O5 2+

RESIDUE   MO6     19
CONECT      O1     3 MG  HO11 HO12
CONECT      O2     3 MG  HO21 HO22
CONECT      O3     3 MG  HO31 HO32
CONECT      O4     3 MG  HO41 HO42
CONECT      O5     3 MG  HO51 HO52
CONECT      O6     3 MG  HO61 HO62
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
END   
HET    MO6             19
HETNAM     MO6 MAGNESIUM ION, 6 WATERS COORDINATED
FORMUL      MO6    H12 Mg1 O6 2+

RESIDUE   MO7     31
CONECT      O1     2 MO1  MO5
CONECT      O2     4 MO1  MO2  MO3  MO6
CONECT      O3     3 MO1  MO3  MO4
CONECT      O4     2 MO1  MO2
CONECT      O5     4 MO1  MO4  MO5  MO7
CONECT      O6     1 MO2
CONECT      O7     2 MO2  MO3
CONECT      O8     1 MO2
CONECT      O9     2 MO3  MO4
CONECT      O10    1 MO3
CONECT      O11    1 MO3
CONECT      O12    2 MO4  MO5
CONECT      O13    1 MO4
CONECT      O14    1 MO4
CONECT      O15    1 MO5
CONECT      O16    1 MO5
CONECT      O17    3 MO1  MO6  MO7
CONECT      O18    2 MO2  MO6
CONECT      O19    2 MO5  MO7
CONECT      O20    2 MO6  MO7
CONECT      O21    1 MO6
CONECT      O22    1 MO6
CONECT      O23    1 MO7
CONECT      O24    1 MO7
END   
HET    MO7             31
HETNAM     MO7 HEPTAMOLYBDATE
FORMUL      MO7    Mo7 O24 6-

RESIDUE   MO9     52
CONECT      C1     3 C2   C6   O27
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   S8   H71  H72
CONECT      C9     4 C10  S8   H91  H92
CONECT      C10    4 C9   C12  O11  H10
CONECT      C12    3 C10  N15  O16
CONECT      S8     4 C7   C9   O13  O14
CONECT      O11    2 C10  C19
CONECT      O13    1 S8
CONECT      O14    1 S8
CONECT      N15    3 C12  C17 HN15
CONECT      O16    1 C12
CONECT      C17    4 N15  C18 H171 H172
CONECT      C18    2 C17  N31
CONECT      C19    3 O11  N20  O21
CONECT      N20    3 C19  C22  C26
CONECT      O21    1 C19
CONECT      C22    4 N20  C23 H221 H222
CONECT      C23    4 C22  O24 H231 H232
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 N20  C25 H261 H262
CONECT      O27    2 C1   C28
CONECT      C28    4 O27  F29  F30  H28
CONECT      F29    1 C28
CONECT      F30    1 C28
CONECT      N31    1 C18
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     HN15    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
END   
HET    MO9             52
HETNAM     MO9 (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BEN
HETNAM   2 MO9 ZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLAT
HETNAM   3 MO9 E
FORMUL      MO9    C18 H21 F2 N3 O7 S1

RESIDUE   MOA     43
CONECT      C1     3 C16  O1   O2
CONECT      C2     3 C3   C17  H21
CONECT      C3     3 C2   C4   C9
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   O5   O6
CONECT      C7     4 C12  H71  H72  H73
CONECT      C8     4 O3   H81  H82  H83
CONECT      C9     4 C3   H91  H92  H93
CONECT      C10    4 C11  O2  H1O1 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 C12  C14  O3
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  O4
CONECT      C16    3 C1   C11  C15
CONECT      C17    4 C2   C14 H171 H172
CONECT      O1     1 C1
CONECT      O2     2 C1   C10
CONECT      O3     2 C8   C13
CONECT      O4     2 C15 HO41
CONECT      O5     2 C6  HO51
CONECT      O6     1 C6
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H1O1    1 C10
CONECT     H102    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HO41    1 O4
CONECT     HO51    1 O5
END   
HET    MOA             43
HETSYN     MOA 6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1-OXOISOBEN
HETSYN   2 MOA ZOFURAN-6-YL)-4-METHYL-4-HEXANOIC ACID
HETNAM     MOA MYCOPHENOLIC ACID
FORMUL      MOA    C17 H20 O6

RESIDUE   MOB     36
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C2'  C6'  N1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  O3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C2   O    OXT
CONECT      CHX    4 O3'  H31  H32  H33
CONECT      CHZ    4 O5'  H51  H52  H53
CONECT      N1     2 C1   N1'
CONECT      N1'    2 C1'  N1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O3'    2 C3'  CHX
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C5'  CHZ
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      H31    1 CHX
CONECT      H32    1 CHX
CONECT      H33    1 CHX
CONECT      H51    1 CHZ
CONECT      H52    1 CHZ
CONECT      H53    1 CHZ
CONECT      HXT    1 OXT
CONECT     HO4'    1 O4'
END   
HET    MOB             36
HETNAM     MOB 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
FORMUL      MOB    C15 H14 N2 O5

RESIDUE   MOC     38
CONECT      C1     4 C2   C9A  H11  H12
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C4A  C9A
CONECT      C4A    3 N4   C5   C8A
CONECT      C5     3 C4A  O5   C6
CONECT      O5     1 C5
CONECT      C6     3 C5   CM6  C7
CONECT      CM6    4 C6  HM61 HM62 HM63
CONECT      C7     3 C6   N7   C8
CONECT      N7     3 C7  HN71 HN72
CONECT      C8     3 C7   O8   C8A
CONECT      O8     1 C8
CONECT      C8A    3 C4A  C8   C9
CONECT      C9     3 C8A  C9A  C10
CONECT      C9A    3 C1   N4   C9
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  C11
CONECT      C11    3 O10  O11  N12
CONECT      O11    1 C11
CONECT      N12    3 C11 H121 H122
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    MOC             38
HETNAM     MOC CARBAMIC ACID 2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4,7-TE
HETNAM   2 MOC TRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER
FORMUL      MOC    C14 H16 N4 O4

RESIDUE   MOD     57
CONECT      N2     3 CA  HN21 HN22
CONECT      CA     4 N2   CB   C9   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C9     4 CA   O1   H91  H92
CONECT      O1     2 C9   P1
CONECT      P1     4 O1   O1S  O2S  O5'
CONECT      O1S    2 P1  HOS1
CONECT      O2S    1 P1
CONECT      O5'    2 P1   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     4 N9   C5   N3   H4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H91    1 C9
CONECT      H92    1 C9
xxCONECT     HOS1    1 O1S
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN1    1 N1
CONECT      H3     1 C2
CONECT      H4     1 C4
END   
HET    MOD             57
HETNAM     MOD L-METHIONYL ADENYLATE
FORMUL      MOD    C15 H27 N6 O7 P1 S1

RESIDUE   MOE     12
CONECT      O2'    1 CA'
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    MOE             12
HETNAM     MOE METHOXY-ETHOXYL
FORMUL      MOE    C3 H7 O2 1-

RESIDUE   MOF     65
CONECT      O35    1 C34
CONECT      C34    3 O35  C33  C32
CONECT      C33    3 C34  C30  H33
CONECT      C32    3 C34  C29  H32
CONECT      C29    3 C32  C26  C24
CONECT      C26    4 C29  C20 H261 H262
CONECT      C24    4 C29  C30  C31  C19
CONECT      C30    3 C33  C24  H30
CONECT      C31    4 C24 H311 H312 H313
CONECT      C19    4 C24 CL25  C15  C14
CONECT     CL25    1 C19
CONECT      C15    4 C19  O21  C7   H15
CONECT      O21    2 C15  H21
CONECT      C14    4 C19  C20  C6   H14
CONECT      C20    4 C26  C14 H201 H202
CONECT      C6     4 C14  C9   C2   H6
CONECT      C9     4 C6   C3   H91  H92
CONECT      C3     4 C9   C10  C1   H3
CONECT      C10    4 C3  H101 H102 H103
CONECT      C2     4 C6   C7   C8   C1
CONECT      C7     4 C15  C2   H71  H72
CONECT      C8     4 C2   H81  H82  H83
CONECT      C1     4 C3   C2   C5   O4
CONECT      C5     3 C1   O13  C12
CONECT      O13    1 C5
CONECT      C12    4 C5  CL18 H121 H122
CONECT     CL18    1 C12
CONECT      O4     2 C1   C11
CONECT      C11    3 O4   O17  C16
CONECT      O17    1 C11
CONECT      C16    3 C11  C22  O23
CONECT      C22    3 C16  C27  H22
CONECT      C27    3 C22  C28  H27
CONECT      C28    3 C27  O23  H28
CONECT      O23    2 C16  C28
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H15    1 C15
CONECT      H21    1 O21
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H3     1 C3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    MOF             65
HETNAM     MOF MOMETASONE FUROATE
FORMUL      MOF    C27 H30 Cl2 O6

RESIDUE   MOG     18
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   O9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   O9   C10
CONECT      O9     2 C4   C8
CONECT      C10    4 C8  H101 H102 H103
CONECT      N2     3 C2  HN21 HN22
CONECT      HN1    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    MOG             18
HETSYN     MOG 8-METHYL-9-OXOGUANINE
HETNAM     MOG 5-AMINO-2-METHYL-6H-OXAZOLO[5,4-D]PYRIMIDIN-7-ONE
FORMUL      MOG    C6 H6 N4 O2

RESIDUE   MOH      6
CONECT      C      4 O    H1   H2   H3
CONECT      O      2 C    HO
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      HO     1 O
END   
HET    MOH              6
HETNAM     MOH METHANOL
FORMUL      MOH    C1 H4 O1

RESIDUE   MOI     40
CONECT      C1     3 C3   C10  H1
CONECT      C2     4 C3   C17  H21  H22
CONECT      C3     3 C1   C2   C4
CONECT      C4     3 C3   C5   C12
CONECT      C5     4 C4   C6   C7   C13
CONECT      C6     4 C5   C16  C17  H6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   N1   H81  H82
CONECT      C9     4 N1   H91  H92  H93
CONECT      C10    3 C1   C11  H10
CONECT      C11    3 C10  C12  O1
CONECT      C12    3 C4   C11  O3
CONECT      C13    4 C5   C14  O3   H13
CONECT      C14    4 C13  C15  O2   H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C6   C15  H16
CONECT      C17    4 C2   C6   N1   H17
CONECT      N1     3 C8   C9   C17
CONECT      O1     2 C11  HO1
CONECT      O2     2 C14  HO2
CONECT      O3     2 C12  C13
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    MOI             40
HETSYN     MOI MORPHINE, (5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORP
HETSYN   2 MOI HINIAN-3,6-DIOL, MORPHIUM, MORPHIA, DOLCONTIN, DUROMORP
HETSYN   3 MOI H, MORPHINA, NEPENTHE
HETNAM     MOI (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-
HETNAM   2 MOI METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL
FORMUL      MOI    C17 H19 N1 O3

RESIDUE   MOL     39
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C9  HN11 HN12
CONECT      N2     3 N3   C8   C14
CONECT      N3     3 N2   C11  C12
CONECT      O1     1 C8
CONECT      C7     4 C1   C9   H71  H72
CONECT      C8     3 N2   O1   C9
CONECT      C9     4 N1   C7   C8   C10
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N3   C10 H111 H112
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N2   C13  C15  H14
CONECT      C15    3 C14  O2   H15
CONECT      O2     1 C15
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    MOL             39
HETNAM     MOL 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
FORMUL      MOL    C15 H19 N3 O2

RESIDUE   MON     62
CONECT      C1     3 N2   N3   N4
CONECT      N2     3 C1   C5   C6
CONECT      N3     2 C1   C7
CONECT      N4     2 C1   C8
CONECT      C5     4 N2   C9   H51  H52
CONECT      C6     4 N2   C10  H61  H62
CONECT      C7     3 N3   N11  N12
CONECT      C8     3 N4   N11  S13
CONECT      C9     4 C5   N14  H91  H92
CONECT      C10    4 C6   N14 H101 H102
CONECT      N11    2 C7   C8
CONECT      N12    3 C7   C15  H12
CONECT      S13    2 C8   C16
CONECT      N14    3 C9   C10  H14
CONECT      C15    4 N12  C17 H151 H152
CONECT      C16    4 S13  C18 H161 H162
CONECT      C17    4 C15  C19 H171 H172
CONECT      C18    4 C16  C20 H181 H182
CONECT      C19    3 C17  C21  C22
CONECT      C20    4 C18  C23 H201 H202
CONECT      C21    3 C19  C24  H21
CONECT      C22    3 C19  C25  H22
CONECT      C23    3 C20  C26  C27
CONECT      C24    3 C21  C28  H24
CONECT      C25    3 C22  C28  H25
CONECT      C26    3 C23  C29  H26
CONECT      C27    3 C23  C30  H27
CONECT      C28    3 C24  C25  O31
CONECT      C29    3 C26  C32  H29
CONECT      C30    3 C27  C32  H30
CONECT      O31    2 C28  H31
CONECT      C32    3 C29  C30 CL33
CONECT     CL33    1 C32
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 N12
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 O31
END   
HET    MON             62
HETNAM     MON 4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPE
HETNAM   2 MON RAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL
FORMUL      MON    C24 H29 Cl1 N6 O1 S1

RESIDUE   MOO      5
CONECT      MO     4 O1   O2   O3   O4
CONECT      O1     1 MO
CONECT      O2     1 MO
CONECT      O3     1 MO
CONECT      O4     1 MO
END   
HET    MOO              5
HETSYN     MOO MOLYBDATE
HETNAM     MOO MOLYBDATE ION
FORMUL      MOO    Mo1 O4 2-

RESIDUE   MOP     19
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   CM4  H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    MOP             19
HETNAM     MOP 4-METHYLPENTANAL
FORMUL      MOP    C6 H12 O1

RESIDUE   MOQ    118
CONECT      N1     3 C1   C21  HN1
CONECT      C1     4 N1   C2   C3   H1
CONECT      C2     3 C1   O1   O3
CONECT      O1     1 C2
CONECT      C3     4 C1   C4   H31 H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O2   N2
CONECT      O2     1 C5
CONECT      O3     2 C2   HO3
CONECT      N2     3 C5   C6   C7
CONECT      C6     4 N2   H61  H62  H63
CONECT      C7     4 N2   C8   C9   H7
CONECT      C8     3 C7   O4   N3
CONECT      O4     1 C8
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 O5   O6   C12
CONECT      O5     1 C11
CONECT      O6     2 C11  HO6
CONECT      C12    4 C11  N3   C13  H12
CONECT      N3     3 C8   C12  HN3
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    3 C13  O7   N4
CONECT      O7     1 C14
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 C17  C18  N4   H16
CONECT      C17    3 C16  O8   N5
CONECT      O8     1 C17
CONECT      C18    4 C16  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      N4     3 C14  C16  HN4
CONECT      C21    3 N1   O9   C22
CONECT      O9     1 C21
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22  N5   C25  H24
CONECT      N5     3 C17  C24  HN5
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27  C30 H291 H292
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30  O10  C34  H32
CONECT      O10    2 C32  C33
CONECT      C33    4 O10 H331 H332 H333
CONECT      C34    4 C32  C35 H341 H342
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO3    1 O3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO6    1 O6
CONECT      H12    1 C12
CONECT      HN3    1 N3
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN4    1 N4
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT      HN5    1 N5
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    MOQ            118
HETSYN     MOQ (2S,5R,6S,9S,12S,13S,16R)-2-ETHYL-9-ISOPROPYL-12-((5S,6
HETSYN   2 MOQ S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,6,13-TRIMET
HETSYN   3 MOQ HYL-3,7,10,14,19-PENTAOXO-1,4,8,11,15-PENTAAZACYCLONONA
HETSYN   4 MOQ DECANE-5,16-DICARBOXYLIC ACID
HETNAM     MOQ MOTUPORIN
FORMUL      MOQ    C40 H63 N5 O10

RESIDUE   MOR     17
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      C      3 N4   O    H
CONECT      O      1 C
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H      1 C
END   
HET    MOR             17
HETNAM     MOR N-CARBONYLMORPHOLINE
FORMUL      MOR    C5 H9 N1 O2

RESIDUE   MOS      5
CONECT      MO     3 S    O1   O2
CONECT      S      2 MO   H1
CONECT      O1     1 MO
CONECT      O2     1 MO
CONECT      H1     1 S
END   
HET    MOS              5
HETNAM     MOS DIOXOTHIOMOLYBDENUM(VI) ION
FORMUL      MOS    H1 Mo1 O2 S1

RESIDUE   MOT     54
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NA4  C4A
CONECT      NA4    3 C4  HN41 HN42
CONECT      C4A    3 C4   C6   C8A
CONECT      C6     3 C4A  C7   C9
CONECT      C7     3 C6   O8   H7
CONECT      O8     2 C7   C8A
CONECT      C8A    3 N1   C4A  O8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   CM   C14
CONECT      CM     4 N10  HM1  HM2  HM3
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CT   CB   HA
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT     HN41    1 NA4
CONECT     HN42    1 NA4
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HO2    1 O2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    MOT             54
HETNAM     MOT N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHY
HETNAM   2 MOT LAMINO]-BENZOYL]-L-GLUTAMATE
FORMUL      MOT    C20 H22 N6 O6

RESIDUE   MOU    103
CONECT      C      4 O    O3   C31  C32
CONECT      O      2 C    C1
CONECT      C1     3 O    C2   O37
CONECT      C2     4 C1   O3   C38  H2
CONECT      O3     2 C    C2
CONECT      C4     3 C5   C9   C20
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   C10  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C11  C14
CONECT      C9     4 C4   C8   C10  C23
CONECT      C10    4 C6   C9   C13  C26
CONECT      C11    3 C8   O12  H11
CONECT      O12    1 C11
CONECT      C13    4 C10  C15 H131 H132
CONECT      C14    4 C8   C15  C18  H14
CONECT      C15    4 C13  C14  C16  H15
CONECT      C16    4 C15  C17  C19  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C14  C17 H181 H182
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C4   C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C23    3 C9   O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H25
CONECT      C26    4 C10  O27 H261 H262
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  O29  C32  H28
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31  C34  H30
CONECT      C31    4 C    C30  O35  H31
CONECT      C32    4 C    C28  O33  H32
CONECT      O33    2 C32  H33
CONECT      C34    4 C30 H341 H342 H343
CONECT      O35    2 C31  C36
CONECT      C36    4 O35 H361 H362 H363
CONECT      O37    1 C1
CONECT      C38    4 C2   C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    3 C44  O46  O47
CONECT      O46    2 C45  H46
CONECT      O47    1 C45
xxCONECT      H46    1 O46
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H2     1 C2
CONECT      H32    1 C32
CONECT      H33    1 O33
CONECT      H28    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
xxCONECT      H25    1 O25
CONECT      H30    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H31    1 C31
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    MOU            103
HETSYN     MOU MORINIAFUNGIN
HETNAM     MOU (1S,4R,5R,9S,11S)-2-({[(2S,5R,6R,7R,9S,10R)-2-(7-CARBOX
HETNAM   2 MOU YHEPTYL)-6-HYDROXY-10-METHOXY-9-METHYL-3-OXO-1,4,8-TRIO
HETNAM   3 MOU XASPIRO[4.5]DEC-7-YL]OXY}METHYL)-9-FORMYL-13-ISOPROPYL-
HETNAM   4 MOU 5-METHYLTETRACYCLO[7.4.0.02,11.04.8]TRIDEC-12-ENE-1-CAR
HETNAM   5 MOU BOXYLIC ACID
FORMUL      MOU    C37 H54 O12

RESIDUE   MOX     47
CONECT      C1     3 O1   C2   N8
CONECT      O1     1 C1
CONECT      C2     4 C1   O61  C3   N2
CONECT      O61    2 C2   C62
CONECT      C62    4 O61 H621 H622 H623
CONECT      C3     4 C2   N8   O4   H3
CONECT      N8     3 C1   C3   C7
CONECT      O4     2 C3   C5
CONECT      C7     3 N8   C6   C8
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     3 C7   C5   C9
CONECT      C9     4 C6   H91  H92  H93
CONECT      C8     3 C7   O81  O82
CONECT      O81    1 C8
CONECT      O82    2 C8   H82
CONECT      N2     3 C2   C21  HN2
CONECT      C21    3 N2   O21  C22
CONECT      O21    1 C21
CONECT      C22    4 C21  C29  C23  H22
CONECT      C29    3 C22  O30  O31
CONECT      O30    1 C29
CONECT      O31    2 C29  H31
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C25  C27  O26
CONECT      C25    3 C24  C26  H25
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      O26    2 C26  H26
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H82    1 O82
CONECT      HN2    1 N2
CONECT      H22    1 C22
xxCONECT      H31    1 O31
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H26    1 O26
END   
HET    MOX             47
HETSYN     MOX MOXALACTAM DERIVATIVE
HETNAM     MOX 7-METHOXY-3-METHYL-7-(3-METHYL-2-PHENYL-BUT-3-ENOYLAMIN
HETNAM   2 MOX O)-8-OXO-5-OXA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYL
HETNAM   3 MOX IC ACID
FORMUL      MOX    C18 H18 N2 O9

RESIDUE   MOY     42
CONECT      S      1 C1
CONECT      O3     1 C17
CONECT      O4     2 C26  HO4
CONECT      N1     3 C1   C4   HN1
CONECT      N2     3 C1   C2   C5
CONECT      C1     3 S    N1   N2
CONECT      C2     3 N2   C3   C6
CONECT      C3     3 C2   C4   C17
CONECT      C4     4 N1   C3   C24  H4
CONECT      C5     4 N2   H51  H52  H53
CONECT      C6     4 C2   H61  H62  H63
CONECT      C17    3 O3   C3   C18
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C4   C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 O4   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      HO4    1 O4
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    MOY             42
HETNAM     MOY [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4
HETNAM   2 MOY -TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE
FORMUL      MOY    C19 H18 N2 O2 S1

RESIDUE   MP1     83
CONECT      CU     4 N1   N2   N3   N4
CONECT      C1     4 N1   H11  H12  H13
CONECT      N1     4 CU   C1   C11  C14
CONECT      C11    3 N1   C12  C45
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 N1   C13  C15
CONECT      C15    3 C14  C21  H15
CONECT      C16    4 C12 H161 H162 H163
CONECT      C17    4 C13  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      N2     3 CU   C21  C24
CONECT      C21    3 C15  N2   C22
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 N2   C23  C25
CONECT      C25    3 C24  C31  H25
CONECT      C26    4 C22 H261 H262 H263
CONECT      C27    4 C23  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      N3     3 CU   C31  C34
CONECT      C31    3 C25  N3   C32
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 N3   C33  C35
CONECT      C35    3 C34  C41  H35
CONECT      C36    4 C32 H361 H362 H363
CONECT      C37    4 C33  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O31  O32
CONECT      O31    2 C39 HO31
CONECT      O32    1 C39
CONECT      N4     3 CU   C41  C44
CONECT      C41    3 C35  N4   C42
CONECT      C42    3 C41  C43  C47
CONECT      C43    3 C42  C44  C46
CONECT      C44    3 N4   C43  C45
CONECT      C45    3 C11  C44  H45
CONECT      C46    4 C43 H461 H462 H463
CONECT      C47    4 C42  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    3 C48  O41  O42
CONECT      O41    2 C49 HO41
CONECT      O42    1 C49
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
xxCONECT     HO31    1 O31
CONECT      H45    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
xxCONECT     HO41    1 O41
END   
HET    MP1             83
HETNAM     MP1 N-METHYLMESOPORPHYRIN CONTAINING COPPER
FORMUL      MP1    C35 H39 Cu1 N4 O4

RESIDUE   MP2     37
CONECT      O20    1 C19
CONECT      C19    3 O20  N18  O22
CONECT      N18    3 C19  C15  H18
CONECT      C15    4 N18  C17  C13  H15
CONECT      C17    4 C15  S21 H171 H172
CONECT      S21    2 C17  H21
CONECT      C13    3 C15  O14  N
CONECT      O14    1 C13
CONECT      N      3 C13  CA   HN
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O1   O2
CONECT      O1     2 C    HO1
CONECT      O2     1 C
CONECT      O22    2 C19  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      H18    1 N18
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 S21
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO1    1 O1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
END   
HET    MP2             37
HETSYN     MP2 N-CARBOBENZOXY-CYSTEINYL-GLYCINE
HETNAM     MP2 N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE
FORMUL      MP2    C13 H16 N2 O5 S1

RESIDUE   MP3     18
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   OH   C3   H2
CONECT      OH     2 C2   HO
CONECT      C3     4 C2   OPC  H31  H32
CONECT      OPC    2 C3   PC
CONECT      PC     4 OPC  OC1  OC2  OC3
CONECT      OC1    1 PC
CONECT      OC2    2 PC  HOC2
CONECT      OC3    2 PC  HOC3
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      HO     1 OH
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOC2    1 OC2
xxCONECT     HOC3    1 OC3
END   
HET    MP3             18
HETNAM     MP3 3-PHOSPHOGLYCERIC ACID
FORMUL      MP3    C3 H7 O7 P1

RESIDUE   MP5     24
CONECT      C1     3 C2   C3   C6
CONECT      C2     3 C1   N1   N2
CONECT      C3     4 C1   O1   H31  H32
CONECT      N1     3 C2  HN11 HN12
CONECT      N2     2 C2   C4
CONECT      C4     3 N2   C5   N3
CONECT      C5     4 C4   H51  H52  H53
CONECT      N3     2 C4   C6
CONECT      C6     3 C1   N3   H6
CONECT      O1     2 C3   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H6     1 C6
xxCONECT      HO2    1 O2
xxCONECT      HO4    1 O4
END   
HET    MP5             24
HETNAM     MP5 (4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL DIHYDROGEN PHOSP
HETNAM   2 MP5 HATE
FORMUL      MP5    C6 H10 N3 O4 P1

RESIDUE   MP9     38
CONECT      C1     3 C2   C5   C24
CONECT      C2     3 C1   O3   C6
CONECT      O3     2 C2   N4
CONECT      N4     2 O3   C5
CONECT      C5     3 C1   N4   O23
CONECT      C6     3 C2   N7   N10
CONECT      N7     2 C6   N8
CONECT      N8     2 N7   N9
CONECT      N9     3 N8   N10  C11
CONECT      N10    2 C6   N9
CONECT      C11    4 N9   C15 H111 H112
CONECT      C12    3 C13  C17  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O23    2 C5  HO23
CONECT      C24    4 C1   C25 H241 H242
CONECT      C25    4 C24  C26  N29  H25
CONECT      C26    3 C25  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26 HO28
CONECT      N29    3 C25 H291 H292
CONECT     HO23    1 O23
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
xxCONECT     HO28    1 O28
CONECT     H291    1 N29
CONECT     H292    1 N29
END   
HET    MP9             38
HETSYN     MP9 3-[5-(2-BENZYL-2H-TETRAZOL-5-YL)-3-HYDROXYISOXAZOL-4-YL
HETSYN   2 MP9 ]-L-ALANINE; 2-BN-TET-AMPA
HETNAM     MP9 2-AMINO-3-[3-HYDROXY-5-(2-BENZYL-2H-5-TETRAZOLYL)-4-ISO
HETNAM   2 MP9 XAZOLYL]-PROPIONIC ACID
FORMUL      MP9    C14 H14 N6 O4

RESIDUE   MPA     53
CONECT      C1     4 C2   P1   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C8   C12  O1   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C7   C11  C14  H12
CONECT      C13    4 C9  H131 H132 H133
CONECT      C14    4 C12  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      O1     2 C7   P1
CONECT      O2     1 P1
CONECT      P1     4 C1   O1   O2   O3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      O3     2 P1   H3
CONECT      H3     1 O3
END   
HET    MPA             53
HETNAM     MPA (1R)-MENTHYL HEXYL PHOSPHONATE GROUP
FORMUL      MPA    C16 H33 O3 P1

RESIDUE   MPB     19
CONECT      C      3 O1   O2   C1
CONECT      O1     1 C
CONECT      O2     2 C    CM
CONECT      CM     4 O2   HM1  HM2  HM3
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C4   HO4
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
END   
HET    MPB             19
HETNAM     MPB 4-HYDROXY-BENZOIC ACID METHYL ESTER
FORMUL      MPB    C8 H8 O3

RESIDUE   MPC     53
CONECT      C1     4 C2   P1   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C8   C12  O1   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C7   C11  C14  H12
CONECT      C13    4 C9  H131 H132 H133
CONECT      C14    4 C12  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      O1     2 C7   P1
CONECT      O2     1 P1
CONECT      P1     4 C1   O1   O2   O3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      O3     2 P1   H3
CONECT      H3     1 O3
END   
HET    MPC             53
HETNAM     MPC (1S)-MENTHYL HEXYL PHOSPHONATE GROUP
FORMUL      MPC    C16 H33 O3 P1

RESIDUE   MPD     22
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   O2   CM   C3
CONECT      O2     2 C2   HO2
CONECT      CM     4 C2   HM1  HM2  HM3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   H51  H52  H53
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HO2    1 O2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    MPD             22
HETNAM     MPD (4S)-2-METHYL-2,4-PENTANEDIOL
FORMUL      MPD    C6 H14 O2

RESIDUE   MPE     32
CONECT      O9     1 C7
CONECT      C7     3 O9   O8   C6
CONECT      O8     2 C7   H8
CONECT      C6     4 C7   N5   C10  H6
CONECT      N5     3 C6   O4   H5
CONECT      O4     2 N5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   S1   H21  H22
CONECT      S1     2 C2   H1
CONECT      C10    3 C6   C11  C14
CONECT      C11    3 C10  N12  H11
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 N12  C15  C14
CONECT      C15    3 C13  C16  H15
CONECT      C14    3 C10  C13  C18
CONECT      C18    3 C14  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      H8     1 O8
CONECT      H6     1 C6
CONECT      H5     1 N5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 S1
CONECT      H11    1 C11
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
END   
HET    MPE             32
HETNAM     MPE (1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID
FORMUL      MPE    C12 H14 N2 O3 S1

RESIDUE   MPG     65
CONECT      C2     4 C3   C1   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C5   C7   H62  H61
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   C9   H82  H81
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17 H183 H182 H181
CONECT      O1     2 C1   CX3
CONECT      C1     4 C2   O1  H12A  H11
CONECT      O11    1 CX3
CONECT      CXD    4 O2   C21  CX3  H12
CONECT      O2     2 CXD  H2
CONECT      C21    4 CXD  O3  H212 H211
CONECT      O3     2 C21  H3
CONECT      CX3    3 O1   O11  CXD
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H12A    1 C1
CONECT      H11    1 C1
CONECT      H12    1 CXD
CONECT      H2     1 O2
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT      H3     1 O3
END   
HET    MPG             65
HETNAM     MPG 1-MONOOLEOYL-RAC-GLYCEROL
FORMUL      MPG    C21 H40 O4

RESIDUE   MPH     22
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   P    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    HO3
CONECT      P      4 CA   O1   O2   O3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
END   
HET    MPH             22
HETSYN     MPH METHIONINE PHOSPHONATE
HETNAM     MPH (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHONIC ACID
FORMUL      MPH    C4 H12 N1 O3 P1 S1

RESIDUE   MPI     16
CONECT      N1     3 C2   C6   C9
CONECT      C2     3 N1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N7     3 C2   C8   HN7
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 N1   C8   H9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    MPI             16
HETNAM     MPI IMIDAZO[1,2-A]PYRIDINE
FORMUL      MPI    C7 H7 N2 1+

RESIDUE   MPJ     21
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   P    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      P      4 CA   O1   O2   HP
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
xxCONECT      HO2    1 O2
CONECT      HP     1 P
END   
HET    MPJ             21
HETSYN     MPJ METHIONINE PHOSPHINATE
HETNAM     MPJ (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHINIC ACID
FORMUL      MPJ    C4 H12 N1 O2 P1 S1

RESIDUE   MPL     30
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C5   H51  H52
CONECT      C5     3 C5A  C6   C4
CONECT      N1     3 C1   C6   C2
CONECT      C1     4 N1   H11  H12  H13
CONECT      C6     3 C5   N1   H6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2   H21  H22  H23
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    3 C4   O    H
CONECT      O      1 C4A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H6     1 C6
CONECT      H21    1 C2A
CONECT      H22    1 C2A
CONECT      H23    1 C2A
CONECT      HO3    1 O3
CONECT      H      1 C4A
END   
HET    MPL             30
HETNAM     MPL N-METHYL-PYRIDOXAL-5'-PHOSPHATE
FORMUL      MPL    C9 H13 N1 O6 P1 1+

RESIDUE   MPM     44
CONECT      C4     3 C3   C5   C4A
CONECT      C3     3 C4   C2   O1
CONECT      C5     3 C4   C6   C5A
CONECT      C4A    3 C4   N2  H4AC
CONECT      C2     3 C3   N1   C2A
CONECT      C6     3 C5   N1   HC6
CONECT      O1     2 C3   HO1
CONECT      C5A    4 C5   O2  H5A1 H5A2
CONECT      N2     2 C4A  C
CONECT      N1     2 C2   C6
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      O2     2 C5A  P1
CONECT      C      4 N2   CA2  CA1  P2
CONECT      P1     4 O2   O3   O5   O4
CONECT      CA2    4 C    CA3 HA21 HA22
CONECT      CA1    4 C   HA11 HA12 HA13
CONECT      P2     4 C    O8   O6   O7
CONECT      O3     1 P1
CONECT      O5     2 P1   HO5
CONECT      O4     2 P1   HO4
CONECT      O8     2 P2   HO8
CONECT      O6     2 P2   HO6
CONECT      O7     1 P2
CONECT      CA3    4 CA2 HA31 HA32 HA33
CONECT     H4AC    1 C4A
CONECT      HC6    1 C6
CONECT      HO1    1 O1
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
xxCONECT      HO5    1 O5
xxCONECT      HO4    1 O4
xxCONECT      HO8    1 O8
xxCONECT      HO6    1 O6
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
END   
HET    MPM             44
HETNAM     MPM (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH
HETNAM   2 MPM YL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-METHYLPROPYLPHOSPHON
HETNAM   3 MPM IC ACID
FORMUL      MPM    C12 H20 N2 O8 P2

RESIDUE   MPN     36
CONECT      O3P    2 P   HOP3
CONECT      P      4 O3P  O1P  O2P  O4'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O4'    2 P    C4'
CONECT      C4'    4 O4'  C3' H4'1 H4'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    3 C3'  S2'  C1'
CONECT      S2'    1 C2'
CONECT      O3'    2 C3'  C7
CONECT      C7     4 O3'  C6   N8   H7
CONECT      C6     4 C7   C1'  N5   H6
CONECT      C1'    3 C2'  C6   S1'
CONECT      S1'    1 C1'
CONECT      N5     3 C6   C9   H5
CONECT      N8     3 C7   C10  H8
CONECT      C10    3 N8   C9   N1
CONECT      C9     3 N5   C10  C4
CONECT      C4     3 C9   O4   N3
CONECT      O4     1 C4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N2
CONECT      N1     3 C10  C2   H1
CONECT      N2     3 C2   H21  H22
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H3'    1 C3'
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 N5
CONECT      H8     1 N8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    MPN             36
HETNAM     MPN PHOSPHORIC ACID MONO-(2-AMINO-4-OXO-5,6-DITHIOXO-1,5,6,
HETNAM   2 MPN 7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTH
HETNAM   3 MPN RACEN-7-YLMETHYL) ESTER
FORMUL      MPN    C10 H12 N5 O6 P1 S2

RESIDUE   MPO     28
CONECT      S1     4 O1   O2   C1   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O4     2 C5   C6
CONECT      N1     3 C3   C4   C7
CONECT      C1     4 S1   C2   H11  H12
CONECT      O3     2 S1   HO3
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 N1   C2   H31  H32
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 O4   C4   H51  H52
CONECT      C6     4 O4   C7   H61  H62
CONECT      C7     4 N1   C6   H71  H72
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    MPO             28
HETNAM     MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID
FORMUL      MPO    C7 H15 N1 O4 S1

RESIDUE   MPP     29
CONECT      CA     4 C    CB   HA1  HA2
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    1 C
CONECT      OT2    2 C    HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  OEA  CZ
CONECT      OEA    2 CE1  CEA
CONECT      CEA    4 OEA HEA1 HEA2 HEA3
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OZA
CONECT      OZA    2 CZ   CZA
CONECT      CZA    4 OZA HZA1 HZA2 HZA3
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO2    1 OT2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT     HEA1    1 CEA
CONECT     HEA2    1 CEA
CONECT     HEA3    1 CEA
CONECT      HE2    1 CE2
CONECT     HZA1    1 CZA
CONECT     HZA2    1 CZA
CONECT     HZA3    1 CZA
END   
HET    MPP             29
HETNAM     MPP 3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID
FORMUL      MPP    C11 H14 O4

RESIDUE   MPQ     23
CONECT      N      3 CM   CA   H
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      CA     4 N    CG   C    HA1
CONECT      CG     3 CA   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ  HE11
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA1    1 CA
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE2
CONECT      HZ1    1 CZ
CONECT      HXT    1 OXT
END   
HET    MPQ             23
HETSYN     MPQ METHYLAMINO-PHENYL-ACETIC ACID
HETNAM     MPQ N-METHYL-ALPHA-PHENYL-GLYCINE
FORMUL      MPQ    C9 H11 N1 O2

RESIDUE   MPR     11
CONECT      C1     3 O    C2   H1
CONECT      O      1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   S3   H31  H32
CONECT      S3     2 C3   HS3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HS3    1 S3
END   
HET    MPR             11
HETNAM     MPR 2-MERCAPTO-PROPION ALDEHYDE
FORMUL      MPR    C3 H6 O1 S1

RESIDUE   MPS      9
CONECT      CM     4 P    HM1  HM2  HM3
CONECT      P      4 CM   O1   O2   H
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H      1 P
xxCONECT      HO2    1 O2
END   
HET    MPS              9
HETNAM     MPS METHYLPHOSPHINIC ACID
FORMUL      MPS    C1 H5 O2 P1

RESIDUE   MPT     12
CONECT      CA     4 C    CB   HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    MPT             12
HETNAM     MPT BETA-MERCAPTOPROPIONIC ACID
FORMUL      MPT    C3 H6 O2 S1

RESIDUE   MPX     40
CONECT      C1     3 C2   C6   S7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N10    3 C4   C16  H10
CONECT      C16    3 N10  S25  N17
CONECT      S25    1 C16
CONECT      N17    3 C16  N18  H17
CONECT      N18    3 N17  C23  C19
CONECT      C23    4 N18  C22 H231 H232
CONECT      C22    4 C23  N21 H221 H222
CONECT      N21    3 C22  C24  C20
CONECT      C24    4 N21 H241 H242 H243
CONECT      C20    4 N21  C19 H201 H202
CONECT      C19    4 N18  C20 H191 H192
CONECT      S7     4 C1   N15  O14  O13
CONECT      N15    3 S7  H151 H152
CONECT      O14    1 S7
CONECT      O13    1 S7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 N10
CONECT      H17    1 N17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    MPX             40
HETNAM     MPX 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)
HETNAM   2 MPX BENZENESULFONAMIDE
FORMUL      MPX    C12 H19 N5 O2 S2

RESIDUE   MPY     68
CONECT      N1     3 C15  C16  C25
CONECT      N2     2 N4   C13
CONECT      C3     3 N4   N5   C14
CONECT      N4     2 N2   C3
CONECT      N5     2 C3   C6
CONECT      C6     3 N5   C7   O8
CONECT      C7     3 C6   C9   C12
CONECT      O8     1 C6
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C24  H10
CONECT      C11    3 C12  C24  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 N2   C14  C16
CONECT      C14    3 C3   C13  C15
CONECT      C15    3 N1   C14  H15
CONECT      C16    3 N1   C13  H16
CONECT      N17    3 C18  C22  C24
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  C23
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 N17  C21 H221 H222
CONECT      C23    4 N20 H231 H232 H233
CONECT      C24    3 C10  C11  N17
CONECT      C25    3 N1   O26  N30
CONECT      O26    1 C25
CONECT      C27    3 C28  C29  N30
CONECT      C28    3 C27  C31  C32
CONECT      C29    3 C27  C33  C34
CONECT      N30    3 C25  C27  H30
CONECT      C31    3 C28  C35  H31
CONECT      C32    4 C28  C36 H321 H322
CONECT      C33    3 C29  C35  H33
CONECT      C34    4 C29  C37 H341 H342
CONECT      C35    3 C31  C33  H35
CONECT      C36    4 C32 H361 H362 H363
CONECT      C37    4 C34 H371 H372 H373
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H30    1 N30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    MPY             68
HETNAM     MPY (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-Y
HETNAM   2 MPY L)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMID
HETNAM   3 MPY E
FORMUL      MPY    C28 H31 N7 O2

RESIDUE   MPZ     65
CONECT      O16    1 C15
CONECT      C15    3 O16  C14  N17
CONECT      C14    3 C15  C13  C11
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C09  H12
CONECT      C11    3 C14  C10  H11
CONECT      C10    3 C11  C09  H10
CONECT      C09    3 C12  C10  C08
CONECT      C08    4 C09  N07 H081 H082
CONECT      N07    3 C08  C06  C04
CONECT      C06    4 N07  C05 H061 H062
CONECT      C05    4 C06  NP2 H051 H052
CONECT      C04    4 N07  C03 H041 H042
CONECT      C03    4 C04  NP2 H031 H032
CONECT      NP2    3 C05  C03  C01
CONECT      C01    4 NP2 H011 H012 H013
CONECT      N17    3 C15  C18  H17
CONECT      C18    3 N17  C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C23  H21
CONECT      C23    3 C21  C22  N24
CONECT      C22    3 C18  C23  H22
CONECT      N24    3 C23  C25  H24
CONECT      C25    3 N24  N26  N29
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  C28  H27
CONECT      C28    3 C27  C30  H28
CONECT      C30    3 C28  N29  C31
CONECT      N29    2 C25  C30
CONECT      C31    3 C30  C32  C33
CONECT      C32    3 C31  C36  H32
CONECT      C36    3 C32  C35  H36
CONECT      C35    3 C36  N34  H35
CONECT      N34    2 C35  C33
CONECT      C33    3 C31  N34  H33
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 N24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H32    1 C32
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H33    1 C33
END   
HET    MPZ             65
HETSYN     MPZ 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINY
HETSYN   2 MPZ L)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE
HETNAM     MPZ 4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-Y
HETNAM   2 MPZ LPYRIMIDIN-2-YL)AMINO]PHENYL}BENZAMIDE
FORMUL      MPZ    C28 H29 N7 O1

RESIDUE   MQ0     48
CONECT      C1     3 C2   C10  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   N6   C10
CONECT      N6     2 C5   N7
CONECT      N7     2 N6   C8
CONECT      C8     3 N7   C9   C20
CONECT      C9     3 C8   C10  N11
CONECT      C10    3 C1   C5   C9
CONECT      N11    2 C9   C12
CONECT      C12    3 N11  C13 HC12
CONECT      C13    3 C12  C15 HC13
CONECT      C16    3 C15  C17  C22
CONECT      C15    3 C13  C16  C23
CONECT      C17    3 C16  C18 HC17
CONECT      C18    3 C17  C19 HC18
CONECT      C19    3 C18  C21 HC19
CONECT      C20    4 C8   N19 H201 H202
CONECT      N19    3 C20 HN91 HN92
CONECT      C21    3 C19  C22 HC21
CONECT      C22    3 C16  C21 HC22
CONECT      C23    3 C15  C24  C28
CONECT      C24    3 C23  C25 HC24
CONECT      C25    3 C24  C26 HC25
CONECT      C26    3 C25  C27 HC26
CONECT      C27    3 C26  C28 HC27
CONECT      C28    3 C23  C27 HC28
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT     HC12    1 C12
CONECT     HC13    1 C13
CONECT     HC17    1 C17
CONECT     HC18    1 C18
CONECT     HC19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HN91    1 N19
CONECT     HN92    1 N19
CONECT     HC21    1 C21
CONECT     HC22    1 C22
CONECT     HC24    1 C24
CONECT     HC25    1 C25
CONECT     HC26    1 C26
CONECT     HC27    1 C27
CONECT     HC28    1 C28
END   
HET    MQ0             48
HETSYN     MQ0 CYANOCINNOLINE
HETNAM     MQ0 (3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-ALLYLIDENE)
HETNAM   2 MQ0 -AMINE
FORMUL      MQ0    C24 H20 N4

RESIDUE   MQ1     35
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N14
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   H71  H72
CONECT      C8     3 C1   C9   H8
CONECT      C9     3 C8   C12  H9
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C2   C12  O20
CONECT      N14    3 C5  H141 H142
CONECT      O20    2 C13  C22
CONECT      C22    3 O20  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O32
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      O32    2 C25  C33
CONECT      C33    4 O32 H331 H332 H333
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    MQ1             35
HETNAM     MQ1 5-(4-METHOXYPHENOXY)-2,4-QUINAZOLINEDIAMINE
FORMUL      MQ1    C15 H14 N4 O2

RESIDUE   MQ7    112
CONECT      C1     3 O1   C2   C10
CONECT      O1     1 C1
CONECT      C2     3 C1   C2M  C3
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C40
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  C45
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43 H451 H452 H453
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    MQ7            112
HETNAM     MQ7 MENAQUINONE-7
FORMUL      MQ7    C46 H64 O2

RESIDUE   MQ8    125
CONECT      C1     3 O1   C2   C10
CONECT      O1     1 C1
CONECT      C2     3 C1   C2M  C3
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39  C40
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43 H421
CONECT      C43    3 C42  C44  C45
CONECT      C44    4 C43  C46 H441 H442
CONECT      C45    4 C43 H451 H452 H453
CONECT      C46    4 C44  C47 H461 H462
CONECT      C47    3 C46  C48 H471
CONECT      C48    3 C47  C49  C50
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48 H501 H502 H503
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
END   
HET    MQ8            125
HETSYN     MQ8 2-METHYL-3-(3,7,11,15,19,23,27,31-OCTAMETHYL-DOTRIACONT
HETSYN   2 MQ8 A-2,6,10,14,18,22,26,30-OCTAENYL)-[1,4]NAPTHOQUINONE
HETNAM     MQ8 MENAQUINONE 8
FORMUL      MQ8    C51 H72 O2

RESIDUE   MQ9    138
CONECT      C5     3 C5M  C4   C6
CONECT      C5M    4 C5  H5M3 H5M2 H5M1
CONECT      C4     3 C5   O4   C3
CONECT      O4     1 C4
CONECT      C3     3 C4   C2   C3A
CONECT      C2     3 C3   C1   C3D
CONECT      C1     3 C2   O1   C6
CONECT      O1     1 C1
CONECT      C6     3 C5   C1   C7
CONECT      C3A    3 C3   C3B  H3A
CONECT      C3B    3 C3A  C3C  H3B
CONECT      C3C    3 C3B  C3D  H3C
CONECT      C3D    3 C2   C3C  H3D
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H103 H102 H101
CONECT      C11    4 C9   C12 H112 H111
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H153 H152 H151
CONECT      C16    4 C14  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H203 H202 H201
CONECT      C21    4 C19  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H253 H252 H251
CONECT      C26    4 C24  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H303 H302 H301
CONECT      C31    4 C29  C32 H312 H311
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H353 H352 H351
CONECT      C36    4 C34  C37 H362 H361
CONECT      C37    4 C36  C38 H372 H371
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    4 C39 H403 H402 H401
CONECT      C41    4 C39  C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C46
CONECT      C45    4 C44 H453 H452 H451
CONECT      C46    4 C44  C47 H462 H461
CONECT      C47    4 C46  C48 H472 H471
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  C51
CONECT      C50    4 C49 H503 H502 H501
CONECT      C51    4 C49 H513 H512 H511
CONECT     H5M3    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M1    1 C5M
CONECT      H3A    1 C3A
CONECT      H3B    1 C3B
CONECT      H3C    1 C3C
CONECT      H3D    1 C3D
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H8     1 C8
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H153    1 C15
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H18    1 C18
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H23    1 C23
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H353    1 C35
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT      H38    1 C38
CONECT     H403    1 C40
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT      H43    1 C43
CONECT     H453    1 C45
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT      H48    1 C48
CONECT     H503    1 C50
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT     H513    1 C51
CONECT     H512    1 C51
CONECT     H511    1 C51
END   
HET    MQ9            138
HETNAM     MQ9 MENAQUINONE-9
FORMUL      MQ9    C56 H80 O2

RESIDUE   MQD     23
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   O2   CM   C3
CONECT      O2     2 C2   H2
CONECT      CM     4 C2   O6  HMC1 HMC2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT      O6     2 CM   H6
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H2     1 O2
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT      H6     1 O6
END   
HET    MQD             23
HETNAM     MQD 2-METHYLPENTANE-1,2,4-TRIOL
FORMUL      MQD    C6 H14 O3

RESIDUE   MQI     23
CONECT      S      4 O1   O2   C8   HS1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     3 C2   N    H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 S    C7   C9
CONECT      C9     3 C4   C8   N
CONECT      C10    4 C2  H101 H102 H103
CONECT      N      2 C1   C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HS1    1 S
END   
HET    MQI             23
HETNAM     MQI 8-HYDROSULFONYL-2-METHYLQUINOLINE
FORMUL      MQI    C10 H9 N1 O2 S1

RESIDUE   MQQ     83
CONECT      N3     3 C2   C4   C11
CONECT      O6     2 C3   C5
CONECT      C2     4 N3   C3  H21A  H22
CONECT      C3     4 O6   C2  H31A  H32
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 O6   C4  H51A  H52
CONECT      C11    3 N3   O1   N1
CONECT      O1     1 C11
CONECT      N1     3 C11  CA   HN1
CONECT      CA     4 N1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     4 CG   CE   O2   O3
CONECT      CE     3 SD   CD1  CD2
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      O2     1 SD
CONECT      O3     1 SD
CONECT      CD1    3 CE   CX1  HD1
CONECT      CD2    3 CE   CX2  HD2
CONECT      CX1    3 CD1  CZ   HX1
CONECT      CX2    3 CD2  CZ   HX2
CONECT      CZ     3 CX1  CX2  HZ
CONECT      CM     4 CT   S1   HM1  HM2
CONECT      N2     3 C    CA1  HN2
CONECT      CA1    4 N2   CB3  CT   HA1
CONECT      CB3    4 CA1  CB2 HB31 HB32
CONECT      CG1    3 CDB  CDC  CB2
CONECT      CDB    3 CG1  CE1 HCD1
CONECT      CDC    3 CG1  CE2 HCD2
CONECT      CE1    3 CDB  CZ1  HE1
CONECT      CE2    3 CDC  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CB2    4 CB3  CG1 HB21 HB22
CONECT      CT     4 CM   CA1  HT1  HT2
CONECT      C1     3 C21  C6   H1
CONECT      C21    3 C1   C31  H21
CONECT      C31    3 C21  C41  H31
CONECT      C41    3 C31  C51  S1
CONECT      C51    3 C41  C6   H51
CONECT      C6     3 C1   C51  H6
CONECT      S1     4 CM   C41  O11  O21
CONECT      O11    1 S1
CONECT      O21    1 S1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H51A    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N1
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HX1    1 CX1
CONECT      HX2    1 CX2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HN2    1 N2
CONECT      HA1    1 CA1
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HCD1    1 CDB
CONECT     HCD2    1 CDC
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      H1     1 C1
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT      H51    1 C51
CONECT      H6     1 C6
END   
HET    MQQ             83
HETNAM     MQQ N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]P
HETNAM   2 MQQ ROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLI
HETNAM   3 MQQ NE-4-CARBOXAMIDE
FORMUL      MQQ    C32 H39 N3 O7 S2

RESIDUE   MQU     41
CONECT      C1     4 C2   C5   N24  H1
CONECT      C2     4 C1   O8   H21  H22
CONECT      O8     2 C2   C14
CONECT      C14    4 O8  H141 H142 H143
CONECT      C5     4 C1   O11  H51  H52
CONECT      O11    2 C5   C18
CONECT      C18    4 O11 H181 H182 H183
CONECT      N22    2 C27  C28
CONECT      N23    2 C28  C29
CONECT      N24    3 C1   C33  C34
CONECT      N25    3 C28 H251 H252
CONECT      N26    3 C29 H261 H262
CONECT      C27    3 N22  C30  C36
CONECT      C28    3 N22  N23  N25
CONECT      C29    3 N23  N26  C30
CONECT      C30    3 C27  C29  C31
CONECT      C31    3 C30  C32  C34
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 N24  C32  H33
CONECT      C34    3 N24  C31  C35
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C27  C35  H36
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    MQU             41
HETNAM     MQU 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] 
HETNAM   2 MQU QUINAZOLINE-1,3-DIAMINE
FORMUL      MQU    C15 H19 N5 O2

RESIDUE   MR0     84
CONECT      N1     3 C8   C15  HN1
CONECT      C4     3 C5   C8   C3
CONECT      C5     3 C4   C    H5
CONECT      C6     3 C    O    N
CONECT      C7     3 C2   N7A  O7B
CONECT      C8     3 N1   C4   O1
CONECT      C10    4 C13  N   H101 H102
CONECT      C13    4 C10  C14 H131 H132
CONECT      C15    4 N1   C17  C16  H15
CONECT      C17    4 C15  C28 H171 H172
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  O3
CONECT      C26    3 C27  C31  F26
CONECT      C28    3 C17  C27  C29
CONECT      C      3 C5   C6   C1
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H3
CONECT      O      1 C6
CONECT      N      3 C6   C10  C9
CONECT      C9     4 N    C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C14    4 C13 H141 H142 H143
CONECT      O1     1 C8
CONECT      C16    4 C15  C18  O2   H16
CONECT      C18    4 C16  N2  H181 H182
CONECT      N2     3 C18  C19  HN2
CONECT      C19    4 C20  N2  H191 H192
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C20  C24  H25
CONECT      O3     2 C24  CO
CONECT      C27    3 C26  C28  H27
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  F30
CONECT      C31    3 C26  C30  H31
CONECT      O2     2 C16  HO2
CONECT      CO     4 O3   HO1 HO2A  HO3
CONECT      N7A    3 C7  H7A1 H7A2
CONECT      O7B    1 C7
CONECT      F30    1 C30
CONECT      F26    1 C26
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN2    1 N2
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      HO2    1 O2
CONECT      HO1    1 CO
CONECT     HO2A    1 CO
CONECT      HO3    1 CO
CONECT     H7A1    1 N7A
CONECT     H7A2    1 N7A
END   
HET    MR0             84
HETNAM     MR0 N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-ME
HETNAM   2 MR0 THOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3
HETNAM   3 MR0 ,5-TRICARBOXAMIDE
FORMUL      MR0    C33 H40 F2 N4 O5

RESIDUE   MR1     20
CONECT      C36    3 C35  C31  H36
CONECT      C35    3 C36  O39  C34
CONECT      O39    2 C35  C38
CONECT      C38    4 O39  O37 H381 H382
CONECT      O37    2 C38  C34
CONECT      C34    3 C35  O37  C33
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C36  C32  C30
CONECT      C30    4 C31  N   H301 H302
CONECT      N      3 C30  HN1  HN2
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    MR1             20
HETNAM     MR1 1-(1,3-BENZODIOXOL-5-YL)METHANAMINE
FORMUL      MR1    C8 H9 N1 O2

RESIDUE   MR2     46
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C2   C6   C10
CONECT      C12    4 C10  C13  C19  O1
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C12  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O4
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      N1     3 C7   O5   O6
CONECT      O1     2 C1   C12
CONECT      O2     1 C1
CONECT      O3     2 C16  HO3
CONECT      O4     2 C22  HO4
CONECT      O5     1 N1
CONECT      O6     1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    MR2             46
HETSYN     MR2 MR20
HETNAM     MR2 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE
FORMUL      MR2    C24 H15 N1 O6

RESIDUE   MR9     68
CONECT      C26    4 C27  N6  H261 H262
CONECT      C27    4 C26  O3  H271 H272
CONECT      O3     2 C27  C28
CONECT      C28    4 O3   C29 H281 H282
CONECT      C29    4 C28  N6  H291 H292
CONECT      N6     3 C26  C29  C20
CONECT      C20    3 N6   C21  C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C25  C24
CONECT      C25    4 C23  F2   F3   F1
CONECT      F2     1 C25
CONECT      F3     1 C25
CONECT      F1     1 C25
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C20  C24  N4
CONECT      N4     3 C19  C17  HN4
CONECT      C17    3 N4   O2   C12
CONECT      O2     1 C17
CONECT      C12    3 C17  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C10
CONECT      C16    4 C15 H161 H162 H163
CONECT      C10    3 C11  C15  O1
CONECT      O1     2 C10  C9
CONECT      C9     3 O1   N3   C5
CONECT      N3     2 C9   C8
CONECT      C8     3 N3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C9   C6   C2
CONECT      C2     3 C5   N1   C3
CONECT      N1     2 C2   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N2   H4
CONECT      N2     2 C4   C1
CONECT      C1     3 N1   N2   N5
CONECT      N5     3 C1   C18  HN5
CONECT      C18    4 N5  H181 H182 H183
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      HN4    1 N4
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    MR9             68
HETNAM     MR9 4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2
HETNAM   2 MR9 -YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL]
HETNAM   3 MR9 BENZAMIDE
FORMUL      MR9    C29 H27 F3 N6 O3

RESIDUE   MRC     79
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C15
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   C16  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  O10  H10
CONECT      C11    4 C10  C12  O10  H11
CONECT      C12    4 C11  C13  C17  H12
CONECT      C13    4 C12  C14  O13  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C3  H151 H152 H153
CONECT      C16    4 C8   O5  H161 H162
CONECT      C1'    3 O1P  O1Q  C2'
CONECT      O1P    2 C1' HOP1
CONECT      O1Q    1 C1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  O1A H9'1 H9'2
CONECT      O1A    2 C1   C9'
CONECT      O1B    1 C1
CONECT      O5     2 C5   C16
CONECT      O7     2 C7   HO7
CONECT      O6     2 C6   HO6
CONECT      O10    2 C10  C11
CONECT      C17    4 C12 H171 H172 H173
CONECT      O13    2 C13 HO13
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HOP1    1 O1P
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT      HO7    1 O7
CONECT      HO6    1 O6
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     HO13    1 O13
END   
HET    MRC             79
HETSYN     MRC PSEUDOMONIC ACID
HETNAM     MRC MUPIROCIN
FORMUL      MRC    C26 H44 O9

RESIDUE   MRD     22
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   O2   CM   C3
CONECT      O2     2 C2   H2
CONECT      CM     4 C2  HMC1 HMC2 HMC3
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H2     1 O2
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
END   
HET    MRD             22
HETNAM     MRD (4R)-2-METHYLPENTANE-2,4-DIOL
FORMUL      MRD    C6 H14 O2

RESIDUE   MRG     47
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N2
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      N2     3 C2   C21  H21
CONECT      C21    4 N2   C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  S24 H231 H232
CONECT      S24    2 C23  H24
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H21    1 N2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 S24
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    MRG             47
HETNAM     MRG N2-(3-MERCAPTOPROPYL)-2'-DEOXYGUANOSINE-5'-MONOPHOSPHAT
HETNAM   2 MRG E
FORMUL      MRG    C13 H20 N5 O7 P1 S1

RESIDUE   MRK     35
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   H2
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 S1   N4   N6
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O8   C10
CONECT      O8     1 C7
CONECT      C9     3 C10  C15  N23
CONECT      C10    3 C7   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  S16
CONECT      C13    3 C12  F14  C15
CONECT      F14    1 C13
CONECT      C15    3 C9   C13  H15
CONECT      S16    2 C12  C18
CONECT      N17    3 C18  C21  C22
CONECT      C18    3 S16  N17  N19
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 N17  C20  H21
CONECT      C22    4 N17 H221 H222 H223
CONECT      N23    3 C9  H231 H232
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
END   
HET    MRK             35
HETNAM     MRK 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL
HETNAM   2 MRK ]-N-(1,3-THIAZOL-2-YL)BENZAMIDE
FORMUL      MRK    C14 H12 F1 N5 O1 S2

RESIDUE   MRM     22
CONECT      NB     3 CM1 HNB1 HNB2
CONECT      CM1    4 NB   CM2  CM5  HM1
CONECT      CM2    4 CM1  CM3 HM21 HM22
CONECT      CM5    4 CM1  CM4 HM51 HM52
CONECT      CM3    4 CM2  NM  HM31 HM32
CONECT      NM     3 CM3  CM4  C
CONECT      CM4    4 CM5  NM  HM41 HM42
CONECT      C      3 NM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HNB1    1 NB
CONECT     HNB2    1 NB
CONECT      HM1    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT      HXT    1 OXT
END   
HET    MRM             22
HETNAM     MRM 4-AMINOPIPERIDINE-1-CARBOXYLIC ACID
FORMUL      MRM    C6 H12 N2 O2

RESIDUE   MRP     26
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 O3   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   C7
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    MRP             26
HETNAM     MRP 3-O-METHYL-ALPHA-L-RHAMNOPYRANOSIDE
FORMUL      MRP    C7 H14 O5

RESIDUE   MRR    128
CONECT      O7A    2 P3B  HO7
CONECT      P3B    4 O7A  O8A  O9A  O3B
CONECT      O8A    1 P3B
CONECT      O9A    2 P3B  HO9
CONECT      O3B    2 P3B  C3B
CONECT      C3B    4 O3B  C2B  C4B  H3'
CONECT      C2B    4 C3B  O2B  C1B  H2'
CONECT      O2B    2 C2B  H3
CONECT      C1B    4 C2B  N9A  O4B  H1'
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H4
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP H201 H202
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP H181 H182 H183
CONECT      CEP    4 CBP H191 H192 H193
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P H171 H172
CONECT      C6P    4 C7P  C5P H161 H162
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H11  H12
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C13  C3   H2
CONECT      C13    4 C2  H131 H132 H133
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C14 H121 H122
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
xxCONECT      HO7    1 O7A
xxCONECT      HO9    1 O9A
CONECT      H3'    1 C3B
CONECT      H2'    1 C2B
CONECT      H3     1 O2B
CONECT      H1'    1 C1B
CONECT      H4     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H201    1 CCP
CONECT     H202    1 CCP
CONECT     H181    1 CDP
CONECT     H182    1 CDP
CONECT     H183    1 CDP
CONECT     H191    1 CEP
CONECT     H192    1 CEP
CONECT     H193    1 CEP
CONECT      H10    1 CAP
CONECT      H1     1 OAP
CONECT      HN8    1 N8P
CONECT     H171    1 C7P
CONECT     H172    1 C7P
CONECT     H161    1 C6P
CONECT     H162    1 C6P
CONECT      HN4    1 N4P
CONECT      H11    1 C3P
CONECT      H12    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H2     1 C2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    MRR            128
HETSYN     MRR [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-METHYLTETRAD
HETSYN   2 MRR ECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDRO
HETSYN   3 MRR XY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY
HETSYN   4 MRR -PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHO
HETSYN   5 MRR NIC ACID
HETNAM     MRR (R)-2-METHYLMYRISTOYL-COENZYME A
FORMUL      MRR    C36 H64 N7 O17 P3 S1

RESIDUE   MRS    128
CONECT      O7A    2 P3B  HO7
CONECT      P3B    4 O7A  O8A  O9A  O3B
CONECT      O8A    1 P3B
CONECT      O9A    2 P3B  HO9
CONECT      O3B    2 P3B  C3B
CONECT      C3B    4 O3B  C2B  C4B  H3'
CONECT      C2B    4 C3B  O2B  C1B  H2'
CONECT      O2B    2 C2B  H3
CONECT      C1B    4 C2B  N9A  O4B  H1'
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H4
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP H201 H202
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP H181 H182 H183
CONECT      CEP    4 CBP H191 H192 H193
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P H171 H172
CONECT      C6P    4 C7P  C5P H161 H162
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H11  H12
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C13  C3   H2
CONECT      C13    4 C2  H131 H132 H133
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C14 H121 H122
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
xxCONECT      HO7    1 O7A
xxCONECT      HO9    1 O9A
CONECT      H3'    1 C3B
CONECT      H2'    1 C2B
CONECT      H3     1 O2B
CONECT      H1'    1 C1B
CONECT      H4     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H201    1 CCP
CONECT     H202    1 CCP
CONECT     H181    1 CDP
CONECT     H182    1 CDP
CONECT     H183    1 CDP
CONECT     H191    1 CEP
CONECT     H192    1 CEP
CONECT     H193    1 CEP
CONECT      H10    1 CAP
CONECT      H1     1 OAP
CONECT      HN8    1 N8P
CONECT     H171    1 C7P
CONECT     H172    1 C7P
CONECT     H161    1 C6P
CONECT     H162    1 C6P
CONECT      HN4    1 N4P
CONECT      H11    1 C3P
CONECT      H12    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H2     1 C2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    MRS            128
HETSYN     MRS [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-METHYLTETRAD
HETSYN   2 MRS ECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDRO
HETSYN   3 MRS XY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY
HETSYN   4 MRS -PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHO
HETSYN   5 MRS NIC ACID
HETNAM     MRS (S)-2-METHYLMYRISTOYL-COENZYME A
FORMUL      MRS    C36 H64 N7 O17 P3 S1

RESIDUE   MRY     18
CONECT      OAB    2 CAA  HAB
CONECT      CAA    4 OAB  CAC HAA1 HAA2
CONECT      CAC    4 CAA  OAD  CAE  HAC
CONECT      OAD    2 CAC  HAD
CONECT      CAE    4 CAC  OAF  CAG  HAE
CONECT      OAF    2 CAE  HAF
CONECT      CAG    4 CAE  OAH HAG1 HAG2
CONECT      OAH    2 CAG  HAH
CONECT      HAB    1 OAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 OAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAH    1 OAH
END   
HET    MRY             18
HETNAM     MRY MESO-ERYTHRITOL
FORMUL      MRY    C4 H10 O4

RESIDUE   MS1     91
CONECT      OE1    2 CD   HE1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   C17  HN
CONECT      C17    3 N    O17  C14
CONECT      O17    1 C17
CONECT      C14    3 C17  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C16  N10
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N10    3 C11  C42  C9
CONECT      C42    3 N10  O42  C2P
CONECT      O42    1 C42
CONECT      C2P    3 C42  C3P  H2P
CONECT      C3P    3 C2P  C4P  H3P
CONECT      C4P    3 C3P  C5P  N9
CONECT      C5P    3 C4P  N7   C6
CONECT      N7     2 C5P  C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4P  C8   C1
CONECT      C1     4 N9   O1   C2   H1
CONECT      O1     2 C1   C4
CONECT      C4     4 O1   C5   C3   H4
CONECT      C5     4 C4   O6   H51  H52
CONECT      O6     2 C5   P
CONECT      P      4 O6   O9   O8   O7
CONECT      O9     1 P
CONECT      O8     2 P    HO8
CONECT      O7     2 P    HO7
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      C6     3 C5P  O62  N1
CONECT      O62    1 C6
CONECT      N1     3 C6  HN11 HN12
CONECT      C9     4 N10  C6F  H91  H92
CONECT      C6F    3 C9   N5F  C7F
CONECT      N5F    2 C6F  C4A
CONECT      C4A    3 N5F  C8A  C4F
CONECT      C8A    3 C4A  N1F  C8F
CONECT      N1F    2 C8A  C2F
CONECT      C2F    3 N1F  N2F  N3F
CONECT      N2F    3 C2F H2F1 H2F2
CONECT      N3F    3 C2F  C4F  H3F
CONECT      C4F    3 C4A  N3F  O4F
CONECT      O4F    1 C4F
CONECT      C8F    3 C8A  C7F  H8F
CONECT      C7F    3 C6F  C8F  H7F
CONECT      C      3 CA   O    OT
CONECT      O      1 C
CONECT      OT     2 C    HOT
CONECT      HE1    1 OE1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H2P    1 C2P
CONECT      H3P    1 C3P
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT      HO8    1 O8
xxCONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H2F1    1 N2F
CONECT     H2F2    1 N2F
CONECT      H3F    1 N3F
CONECT      H8F    1 C8F
CONECT      H7F    1 C7F
CONECT      HOT    1 OT
END   
HET    MS1             91
HETSYN     MS1 BETA-DADF, MSA, MULTISUBSTRATE ADDUCT INHIBITOR
HETNAM     MS1 2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]PYRIMIDIN
HETNAM   2 MS1 -6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4- DIHYDROXY-5-PHOSPH
HETNAM   3 MS1 ONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-3H-IMIDAZOL-4-YL]-A
HETNAM   4 MS1 CRYLOYL}-AMINO)-BENZOYLAMINO]- PENTANEDIOIC ACID
FORMUL      MS1    C32 H34 N9 O15 P1

RESIDUE   MS2     37
CONECT      C      4 C17  H1   H2   H3
CONECT      BR1    1 C1
CONECT      C1     3 BR1  C2A  C2B
CONECT      C2A    3 C1   C3A  H2A
CONECT      C3A    3 C2A  C4   H3A
CONECT      C4     3 C3A  C3B  C5
CONECT      C3B    3 C4   C2B  H3B
CONECT      C2B    3 C1   C3B  H2B
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      N1     3 C5   C7   H99
CONECT      C7     3 N1   O1   C8
CONECT      O1     1 C7
CONECT      C8     4 C7   C9A  C17  S9B
CONECT      C9A    4 C8  CL15 CL16  C17
CONECT     CL15    1 C9A
CONECT     CL16    1 C9A
CONECT      C17    4 C    C8   C9A  H17
CONECT      O9B    1 S9B
CONECT      S9B    3 C8   O9B  C12
CONECT      C12    4 S9B H121 H122 H123
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H99    1 N1
CONECT      H17    1 C17
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    MS2             37
HETNAM     MS2 2,2-DICHLORO-1-METHANESULFINYL-3-METHYL-CYCLOPROPANECAR
HETNAM   2 MS2 BOXYLIC ACID [1-(4-BROMO-PHENYL)-ETHYL]-AMIDE
FORMUL      MS2    C14 H16 Br1 Cl2 N1 O2 S1

RESIDUE   MS3    108
CONECT      C01    3 C02  C06  C31
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  H6
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C34  H15
CONECT      C16    4 C15  C17  O33  H16
CONECT      C17    4 C16  C18  O32  H17
CONECT      C18    4 C17  C19  O30  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C26  H22
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    3 C22  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C51 H291 H292
CONECT      O30    2 C18  C31
CONECT      C31    4 C01  O30 H311 H312
CONECT      O32    2 C17  H32
CONECT      O33    2 C16  H33
CONECT      C34    3 C15  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38  C41  H37
CONECT      C38    4 C37  C39  C40  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      C41    3 C37  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  H43
CONECT      C44    4 N43  C45 H441 H442
CONECT      C45    3 C44  C46  N50
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  N50  H49
CONECT      N50    2 C45  C49
CONECT      C51    3 C29  C52  N56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  N56  H55
CONECT      N56    2 C51  C55
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 O32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H43    1 N43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
END   
HET    MS3            108
HETSYN     MS3 INHIBITOR MSA367
HETNAM     MS3 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL
HETNAM   2 MS3 -PYRIDINE]
FORMUL      MS3    C42 H52 N6 O8

RESIDUE   MSA     17
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    SB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      SB     2 CA   CG
CONECT      CG     4 SB   HG1  HG2  HG3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
END   
HET    MSA             17
HETNAM     MSA (2-S-METHYL) SARCOSINE
FORMUL      MSA    C4 H9 N1 O2 S1

RESIDUE   MSB     19
CONECT      S      4 OB1  OB2  CG   HS1
CONECT      OB1    1 S
CONECT      OB2    1 S
CONECT      CG     3 S    CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   CH
CONECT      CH     4 OH   HH1  HH2  HH3
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HS1    1 S
END   
HET    MSB             19
HETNAM     MSB 1-METHYLOXY-4-SULFONE-BENZENE
FORMUL      MSB    C7 H8 O3 S1

RESIDUE   MSC     83
CONECT      C01    4 O02  C03  C31 H011
CONECT      O02    2 C01 H021
CONECT      C03    4 C01  O04  C12 H031
CONECT      O04    2 C03  C05
CONECT      C05    4 O04  C06 H051 H052
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C06  C10 H111
CONECT      C12    3 C03  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 H141
CONECT      C15    4 N14  C16  C23 H151
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C16  C20  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C15  C22  O24 H231
CONECT      O24    2 C23 H241
CONECT      C31    4 C01  O32  C33 H311
CONECT      O32    2 C31 H321
CONECT      C33    4 C31  O34  C42 H331
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36 H351 H352
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C36  C40 H411
CONECT      C42    3 C33  O43  N44
CONECT      O43    1 C42
CONECT      N44    3 C42  C45 H441
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    3 C45  C47  C51
CONECT      C47    3 C46  C48  F
CONECT      C48    3 C47  C49 H481
CONECT      C49    3 C48  C50 H491
CONECT      C50    3 C49  C51 H501
CONECT      C51    3 C46  C50  CL
CONECT      CL     1 C51
CONECT      F      1 C47
CONECT     H011    1 C01
CONECT     H021    1 O02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H141    1 N14
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H241    1 O24
CONECT     H311    1 C31
CONECT     H321    1 O32
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H441    1 N44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H481    1 C48
CONECT     H491    1 C49
CONECT     H501    1 C50
END   
HET    MSC             83
HETSYN     MSC INHIBITOR MSL370
HETNAM     MSC 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO
HETNAM   2 MSC -6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE
FORMUL      MSC    C36 H36 Cl1 F1 N2 O7

RESIDUE   MSD     45
CONECT      C2     3 C3   C7   C42
CONECT      C3     3 C2   N4   HC3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N8
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C2   C6   HC7
CONECT      N8     3 C5   C9   HN8
CONECT      C9     3 N8   S10  N11
CONECT      S10    1 C9
CONECT      N11    3 C9   C12 H11N
CONECT      C12    4 N11  C13  C14 H12C
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C12  C13  C15 H14C
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C18  O41
CONECT      C18    3 C16  C19 H18C
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C15  C20  O22
CONECT      O22    2 C21 H22O
CONECT      C23    3 C20  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23 H251 H252 H253
CONECT      O41    2 C16  C44
CONECT      C42    2 C2   N43
CONECT      N43    1 C42
CONECT      C44    4 O41 H441 H442 H443
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HN8    1 N8
CONECT     H11N    1 N11
CONECT     H12C    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H14C    1 C14
CONECT     H18C    1 C18
CONECT     H19C    1 C19
CONECT     H22O    1 O22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    MSD             45
HETNAM     MSD 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]
HETNAM   2 MSD -3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA
FORMUL      MSD    C19 H18 N4 O3 S1

RESIDUE   MSE     20
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SE   HG2  HG3
CONECT      SE     2 CG   CE
CONECT      CE     4 SE   HE1  HE2  HE3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
END   
HET    MSE             20
HETNAM     MSE SELENOMETHIONINE
FORMUL      MSE    C5 H11 N1 O2 Se1

RESIDUE   MSF     11
CONECT      O5     1 C1
CONECT      O6     1 C1
CONECT      C1     3 O5   O6   C2
CONECT      C2     4 C1   SE3  H21  H22
CONECT      SE3    2 C2   C4
CONECT      C4     4 SE3  H41  H42  H43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    MSF             11
HETNAM     MSF [METHYLSELENO]ACETATE
FORMUL      MSF    C3 H5 O2 Se1 1-

RESIDUE   MSG     36
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C8   C1   C5
CONECT      C1     4 N7   H11  H12  H13
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   S6   N1
CONECT      S6     1 C6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    MSG             36
HETNAM     MSG 7-METHYL-6-THIO-GUANOSINE
FORMUL      MSG    C11 H15 N5 O4 S1

RESIDUE   MSH     26
CONECT      S1     4 O2   O3   C4   C7
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C4     4 S1  HC41 HC42 HC43
CONECT      C5     4 C6  HC51 HC52 HC53
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 S1   C6   C8  HC71
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9  H101 H102 H103
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC53    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    MSH             26
HETNAM     MSH 3-METHANESULFONYL-HEXANE
FORMUL      MSH    C7 H16 O2 S1

RESIDUE   MSI     48
CONECT      S1     4 N2   O4   O5   C5
CONECT      N1     3 C2   C8   C1
CONECT      N2     3 S1   C20  C12
CONECT      O1     2 C13  C14
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C2     3 N1   O2   C3
CONECT      C3     3 O3   C2   C9
CONECT      C4     3 C5   C9   HC4
CONECT      C5     3 S1   C4   C6
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C20    4 N2   C10  C13  H20
CONECT      C10    4 C20  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 N2   C11 H121 H122
CONECT      C13    4 O1   C20 H131 H132
CONECT      C14    3 O1   C15  C19
CONECT      C15    3 C14  C16 HC15
CONECT      C16    3 C15  C17 HC16
CONECT      C17    3 C16  C18 HC17
CONECT      C18    3 C17  C19 HC18
CONECT      C19    3 C14  C18 HC19
CONECT      C1     4 N1  HC11 HC12 HC13
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      H20    1 C20
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HC15    1 C15
CONECT     HC16    1 C16
CONECT     HC17    1 C17
CONECT     HC18    1 C18
CONECT     HC19    1 C19
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
END   
HET    MSI             48
HETNAM     MSI 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-
HETNAM   2 MSI INDOLE-2,3-DIONE
FORMUL      MSI    C20 H20 N2 O5 S1

RESIDUE   MSL     23
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     4 CG   OE   NE   CE
CONECT      OE     1 SD
CONECT      NE     2 SD   HE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE     1 NE
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
END   
HET    MSL             23
HETSYN     MSL METHIONINE SULFOXIMINE
HETNAM     MSL (2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)BUTANOIC ACID
FORMUL      MSL    C5 H12 N2 O3 S1

RESIDUE   MSM      9
CONECT      CB1    4 SG1 HB11 HB12 HB13
CONECT      SG1    2 CB1  CD1
CONECT      CD1    4 SG1 HD11 HD12 HD13
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
END   
HET    MSM              9
HETNAM     MSM (METHYLSULFANYL)METHANE
FORMUL      MSM    C2 H6 S1

RESIDUE   MSN     24
CONECT      C5     4 N5   C4   C1   H5
CONECT      N5     3 C5  HN51 HN52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C5   C2   S6   H1
CONECT      S6     2 C1   C7
CONECT      C7     4 S6   H71  H72  H73
CONECT      H5     1 C5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    MSN             24
HETNAM     MSN (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2
HETNAM   2 MSN ,3-TRIOL
FORMUL      MSN    C6 H13 N1 O3 S1

RESIDUE   MSO     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      CG     4 CB   SE   HG2  HG3
CONECT      SE     3 CG   OE   CE
CONECT      OE     1 SE
CONECT      CE     4 SE   HE1  HE2  HE3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    MSO             21
HETNAM     MSO SELENOMETHIONINE SELENOXIDE
FORMUL      MSO    C5 H11 N1 O3 Se1

RESIDUE   MSP     56
CONECT      N2     3 CA  HN21 HN22
CONECT      CA     4 N2   CB   C9   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C9     3 CA   N8   O1
CONECT      N8     3 C9   S1   HN8
CONECT      S1     4 N8   O1S  O2S  O5'
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O5'    2 S1   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     4 N9   C5   N3   H4
CONECT      O1     1 C9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HN8    1 N8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN1    1 N1
CONECT      H3     1 C2
CONECT      H4     1 C4
END   
HET    MSP             56
HETNAM     MSP 5'-O-[(L-METHIONYL)-SULPHAMOYL]ADENOSINE
FORMUL      MSP    C15 H25 N7 O7 S2

RESIDUE   MSQ     40
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   N12
CONECT      C7     3 C4   C8   H71
CONECT      C8     3 C7   C9   O26
CONECT      C9     3 C8   C10  O31
CONECT      C10    3 C5   C9  H101
CONECT      N12    3 C6   C14 H121
CONECT      C14    3 N12  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  S21
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      S21    2 C16  C22
CONECT      C22    4 S21 H221 H222 H223
CONECT      O26    2 C8   C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      O31    2 C9   C32
CONECT      C32    4 O31 H321 H322 H323
CONECT      H21    1 C2
CONECT      H71    1 C7
CONECT     H101    1 C10
CONECT     H121    1 N12
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    MSQ             40
HETNAM     MSQ 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE
FORMUL      MSQ    C17 H17 N3 O2 S1

RESIDUE   MSR     20
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O17  C15
CONECT      O17    2 C14 HO17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  N3
CONECT      N3     3 C11  C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO17    1 O17
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
END   
HET    MSR             20
HETNAM     MSR 4-(1H-IMIDAZOL-1-YL)PHENOL
FORMUL      MSR    C9 H8 N2 O1

RESIDUE   MSS     38
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C9
CONECT      O4     1 C4
CONECT      N5     3 C6   C9   H5
CONECT      C6     4 N5   C7   C1'  H6
CONECT      C7     4 C6   N8   O3'  H7
CONECT      N8     3 C7   C10  H8
CONECT      C9     3 C4   N5   C10
CONECT      C10    3 N1   N8   C9
CONECT      C1'    3 C6   S1'  C2'
CONECT      S1'    2 C1' MOM1
CONECT      C2'    3 C1'  S2'  C3'
CONECT      S2'    2 C2' MOM1
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C7   C3'
CONECT      C4'    4 C3'  O4' H4'1 H4'2
CONECT      O4'    2 C4'  P
CONECT      P      4 O4'  O1P  O2P  O3P
CONECT      O1P    2 P    HP1
CONECT      O2P    2 P    HP2
CONECT      O3P    1 P
CONECT     MOM1    3 S1'  S2'  OM1
CONECT      OM1    1MOM1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H3     1 N3
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 N8
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
xxCONECT      HP1    1 O1P
xxCONECT      HP2    1 O2P
END   
HET    MSS             38
HETNAM     MSS (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM
FORMUL      MSS    C10 H12 Mo1 N5 O7 P1 S2

RESIDUE   MST     35
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   S7   N3
CONECT      S7     2 C2   C8
CONECT      C8     4 S7   H83  H82  H81
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   N5
CONECT      N9     3 C4   C10  H9
CONECT      C10    4 N9   C11  C12  C13
CONECT      C11    4 C10 H113 H112 H111
CONECT      C12    4 C10 H123 H122 H121
CONECT      C13    4 C10 H133 H132 H131
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N14
CONECT      N14    3 C6   C15  H14
CONECT      C15    4 N14  C16 H152 H151
CONECT      C16    4 C15 H163 H162 H161
CONECT      H83    1 C8
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H9     1 N9
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H123    1 C12
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H133    1 C13
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H14    1 N14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H163    1 C16
CONECT     H162    1 C16
CONECT     H161    1 C16
END   
HET    MST             35
HETNAM     MST 2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE
FORMUL      MST    C10 H19 N5 S1

RESIDUE   MSU     17
CONECT      C1     3 O1   C2   OXT
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   OT1  OT2
CONECT      OT1    1 C4
CONECT      OT2    2 C4   CT
CONECT      CT     4 OT2  HT1  HT2  HT3
CONECT      OXT    2 C1   HXT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      HT3    1 CT
CONECT      HXT    1 OXT
END   
HET    MSU             17
HETNAM     MSU SUCCINIC ACID MONOMETHYL ESTER
FORMUL      MSU    C5 H8 O4

RESIDUE   MT1     56
CONECT      N1     3 C2   C8A  H1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HA21 HA22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NA4  C4A
CONECT      NA4    3 C4  HA41 HA42
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   CM   C14
CONECT      CM     4 N10  HM1  HM2  HM3
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H
CONECT      CA     4 N    CT   CB   HA
CONECT      CT     3 CA   O1   O2
CONECT      O1     2 CT   HO1
CONECT      O2     1 CT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      H      1 N
CONECT      H1     1 N1
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT     HA41    1 NA4
CONECT     HA42    1 NA4
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HA     1 CA
CONECT      HO1    1 O1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    MT1             56
HETSYN     MT1 METHOTREXATE PROTONATED AT N1
HETNAM     MT1 N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)A
HETNAM   2 MT1 MINO}BENZOYL)-L-GLUTAMIC ACID
FORMUL      MT1    C20 H23 N8 O5 1+

RESIDUE   MTA     35
CONECT      CS     4 S5' HCS1 HCS2 HCS3
CONECT      S5'    2 CS   C5'
CONECT      C5'    4 S5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT     HCS3    1 CS
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    MTA             35
HETNAM     MTA 5'-DEOXY-5'-METHYLTHIOADENOSINE
FORMUL      MTA    C11 H15 N5 O3 S1

RESIDUE   MTB     40
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C2'  C6'  N1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  CT3
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C2   O    OXT
CONECT      CT3    4 C3'  CHV  CHW  CHX
CONECT      CHV    4 CT3  H11  H12  H13
CONECT      CHW    4 CT3  H21  H22  H23
CONECT      CHX    4 CT3  H31  H32  H33
CONECT      N1     2 C1   N1'
CONECT      N1'    2 C1'  N1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O4'    2 C4' HO4'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H11    1 CHV
CONECT      H12    1 CHV
CONECT      H13    1 CHV
CONECT      H21    1 CHW
CONECT      H22    1 CHW
CONECT      H23    1 CHW
CONECT      H31    1 CHX
CONECT      H32    1 CHX
CONECT      H33    1 CHX
CONECT      HXT    1 OXT
CONECT     HO4'    1 O4'
END   
HET    MTB             40
HETNAM     MTB 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
FORMUL      MTB    C17 H18 N2 O3

RESIDUE   MTC     43
CONECT      C1     4 C2   C12 H11A  H12
CONECT      C2     2 C1   C3
CONECT      C3     2 C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     2 C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     4 C7   C9   C13  O8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  O10
CONECT      C11    3 C10  C12  N11
CONECT      C12    3 C1   C11  C13
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  S1  H151 H152
CONECT      C16    4 S3  H161 H162 H163
CONECT      C17    3 O71  O72  N11
CONECT      C18    4 O72 H181 H182 H183
CONECT      O8     2 C8   HO8
CONECT      O10    1 C10
CONECT      O71    1 C17
CONECT      O72    2 C17  C18
CONECT      N11    3 C11  C17  H11
CONECT      S1     2 C15  S2
CONECT      S2     2 S1   S3
CONECT      S3     2 C16  S2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO8    1 O8
CONECT      H11    1 N11
END   
HET    MTC             43
HETNAM     MTC [1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-B
HETNAM   2 MTC ICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-CARBAMIC
HETNAM   3 MTC  ACID METHYL ESTER
FORMUL      MTC    C18 H17 N1 O4 S3

RESIDUE   MTD     11
CONECT      O5     1 C1
CONECT      O6     1 C1
CONECT      C1     3 O5   O6   C2
CONECT      C2     4 C1   TE3  H21  H22
CONECT      TE3    2 C2   C4
CONECT      C4     4 TE3  H41  H42  H43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    MTD             11
HETNAM     MTD [METHYLTELLURO]ACETATE
FORMUL      MTD    C3 H5 O2 Te1 1-

RESIDUE   MTE     38
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C9
CONECT      O4     1 C4
CONECT      N5     3 C6   C9   HN5
CONECT      C6     4 N5   C7   C1'  H6
CONECT      C7     4 C6   N8   O3'  H7
CONECT      N8     3 C7   C10  HN8
CONECT      C9     3 C4   N5   C10
CONECT      C10    3 N1   N8   C9
CONECT      C1'    3 C6   S1'  C2'
CONECT      S1'    2 C1'  H1S
CONECT      C2'    3 C1'  S2'  C3'
CONECT      S2'    2 C2'  H2S
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C7   C3'
CONECT      C4'    4 C3'  O4' H4'1 H4'2
CONECT      O4'    2 C4'  P
CONECT      P      4 O4'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H1S    1 S1'
CONECT      H2S    1 S2'
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    MTE             38
HETNAM     MTE PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8
HETNAM   2 MTE A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRAC
HETNAM   3 MTE EN-7-YLMETHYL)ESTER
FORMUL      MTE    C10 H14 N5 O6 P1 S2

RESIDUE   MTF      9
CONECT      C      3 S    N    H
CONECT      S      1 C
CONECT      N      3 C    CM   HN
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    MTF              9
HETNAM     MTF N-METHYLTHIOFORMAMIDE
FORMUL      MTF    C2 H5 N1 S1

RESIDUE   MTG     11
CONECT      O5     1 C1
CONECT      O6     1 C1
CONECT      C1     3 O5   O6   C2
CONECT      C2     4 C1   S3   H21  H22
CONECT      S3     2 C2   C4
CONECT      C4     4 S3   H41  H42  H43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    MTG             11
HETNAM     MTG [METHYLTHIO]ACETATE
FORMUL      MTG    C3 H5 O2 S1 1-

RESIDUE   MTH     36
CONECT      CS     4 S5' HCS1 HCS2 HCS3
CONECT      S5'    2 CS   C5'
CONECT      C5'    4 S5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'1
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 O2'  C3'  C1' H2'1
CONECT      O2'    2 C2' HO21
CONECT      C3'    4 C4'  C2'  O3' H3'1
CONECT      O3'    2 C3' HO31
CONECT      C1'    4 O4'  C2'  N9  H1'1
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C7  HC81
CONECT      C7     3 C8   C5  HC71
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3  HC21
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT     HCS3    1 CS
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H2'1    1 C2'
CONECT     HO21    1 O2'
CONECT     H3'1    1 C3'
CONECT     HO31    1 O3'
CONECT     H1'1    1 C1'
CONECT     HC81    1 C8
CONECT     HC71    1 C7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HC21    1 C2
END   
HET    MTH             36
HETSYN     MTH 5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN
HETNAM     MTH 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFAN
HETNAM   2 MTH YLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      MTH    C12 H16 N4 O3 S1

RESIDUE   MTI     37
CONECT      CS     4 S5'  HS1  HS2  HS3
CONECT      S5'    2 CS   C5'
CONECT      C5'    4 S5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    4 C4'  C1' H4'1 H4'2
CONECT      C2'    4 O2'  C3'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C1'    4 N4'  C2'  C9   H1'
CONECT      C9     3 C1'  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT      H3     1 C2
END   
HET    MTI             37
HETSYN     MTI (1S)-1-(0-DEAZAHYPOXANTHIN-9-YL)-1,4-DIDEOXY-1,4-IMINO-
HETSYN   2 MTI 5-METHYLTHIO-D-RIBITOL, MT-IMMUCILLIN-H, MT-IMMH
HETNAM     MTI 3,4-DIHYDROXY-2-[(METHYLSULFANYL)METHYL]-5-(4-OXO-4,5-D
HETNAM   2 MTI IHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)PYRROLIDINIUM
FORMUL      MTI    C12 H17 N4 O3 S1 1+

RESIDUE   MTJ     30
CONECT      N      3 CN   CA   HN1
CONECT      CN     4 N   HN1A  HN2  HN3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OM   CE2
CONECT      OM     2 CZ   CM
CONECT      CM     4 OM   HM1  HM2  HM3
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 CA   O27  O28
CONECT      O27    1 C
CONECT      O28    2 C    H28
CONECT      HN1    1 N
CONECT     HN1A    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      H28    1 O28
END   
HET    MTJ             30
HETNAM     MTJ N,O-DIMETHYL-L-TYROSINE
FORMUL      MTJ    C11 H15 N1 O3

RESIDUE   MTL     26
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    MTL             26
HETNAM     MTL D-MANNITOL
FORMUL      MTL    C6 H14 O6

RESIDUE   MTM     39
CONECT      CS     4 S5' HCS1 HCS2 HCS3
CONECT      S5'    2 CS   C5'
CONECT      C5'    4 S5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    3 C4'  C1'  HN4
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C1'    4 N4'  C2'  C9   H1'
CONECT      C9     3 C1'  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   H7
CONECT      C5     3 N7   C6   C4
CONECT      C6     4 C5   N6   N1   H6
CONECT      N6     3 C6   H61  H62
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT     HCS3    1 CS
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      HN4    1 N4'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H6     1 C6
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    MTM             39
HETSYN     MTM (1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5-
HETSYN   2 MTM METHYLTHIO-D-RIBITOL
HETNAM     MTM (3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-[
HETNAM   2 MTM (METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL
FORMUL      MTM    C12 H19 N5 O2 S1

RESIDUE   MTN     29
CONECT      O1     2 N1   HO1
CONECT      N1     3 O1   C1   C5
CONECT      C1     4 N1   C2   C8   C9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   S1   H41  H42
CONECT      S1     2 C4   HS1
CONECT      C5     4 N1   C3   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     4 C1   H81  H82  H83
CONECT      C9     4 C1   H91  H92  H93
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HS1    1 S1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    MTN             29
HETNAM     MTN 2,2,5,5-TETRAMETHYL-3-(SULFANYLMETHYL)-2,5-DIHYDRO-1H-P
HETNAM   2 MTN YRROL-1-OL
FORMUL      MTN    C9 H17 N1 O1 S1

RESIDUE   MTO      3
CONECT      O      2 H1   H2
CONECT      H1     1 O
CONECT      H2     1 O
END   
HET    MTO              3
HETNAM     MTO BOUND WATER
FORMUL      MTO    H2 O1

RESIDUE   MTP     34
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   S6   N1
CONECT      S6     2 C6   CS
CONECT      CS     4 S6   HS1  HS2  HS3
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
CONECT      H2     1 C2
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
END   
HET    MTP             34
HETSYN     MTP 9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE
HETNAM     MTP 2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHY
HETNAM   2 MTP DRO-FURAN-3,4-DIOL
FORMUL      MTP    C11 H14 N4 O4 S1

RESIDUE   MTQ     41
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C9
CONECT      O4     1 C4
CONECT      N5     3 C6   C9   HN5
CONECT      C6     4 N5   C7   C1'  H6
CONECT      C7     4 C6   N8   O3'  H7
CONECT      N8     3 C7   C10  HN8
CONECT      C9     3 C4   N5   C10
CONECT      C10    3 N1   N8   C9
CONECT      C1'    3 C6   S1'  C2'
CONECT      S1'    2 C1' MOM1
CONECT      C2'    3 C1'  S2'  C3'
CONECT      S2'    2 C2' MOM1
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C7   C3'
CONECT      C4'    4 C3'  O4' H4'1 H4'2
CONECT      O4'    2 C4'  P
CONECT      P      4 O4'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      SM1    2MOM1 HSM1
CONECT      OM1    1MOM1
CONECT      OM2    1MOM1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HSM1    1 SM1
END   
HET    MTQ             41
HETNAM     MTQ (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(V)
FORMUL      MTQ    C10 H13 Mo1 N5 O8 P1 S3

RESIDUE   MTR     36
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C1     3 C6   C2   C1'
CONECT      C6     3 C1   C5   H6
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    MTR             36
HETNAM     MTR (5-METHYL-6-OXO-1,6-DIHYDRO-PYRIDIN-3-YL)-1,2-DIDEOXY-R
HETNAM   2 MTR IBOFURANOSE-5-MONOPHOSPHATE
FORMUL      MTR    C11 H16 N1 O7 P1

RESIDUE   MTS     32
CONECT      S1     2 C2   C9
CONECT      C2     3 S1   C3   S10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     4 C4   C6   N14  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   S8   C15  H7
CONECT      S8     4 C7   C9   O16  O17
CONECT      C9     3 S1   C4   S8
CONECT      S10    4 C2   O11  O12  N13
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N13    3 S10 HN31 HN32
CONECT      N14    3 C5   C18  HN4
CONECT      C15    4 C7  H151 H152 H153
CONECT      O16    1 S8
CONECT      O17    1 S8
CONECT      C18    4 N14 H181 H182 H183
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN31    1 N13
CONECT     HN32    1 N13
CONECT      HN4    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    MTS             32
HETNAM     MTS (4S-TRANS)-4-(METHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIE
HETNAM   2 MTS NO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
FORMUL      MTS    C9 H14 N2 O4 S3

RESIDUE   MTT     87
CONECT      O14    2 C14 HO14
CONECT      C14    4 O14  C13  C15 H141
CONECT      C13    4 C14  O13  C12 H131
CONECT      O13    2 C13 HO13
CONECT      C12    4 C13  O12  C11 H121
CONECT      O12    2 C12 HO12
CONECT      C11    4 C12  O15  O24 H111
CONECT      C15    4 C14  O15  C16 H151
CONECT      O15    2 C11  C15
CONECT      C16    4 C15  O16 H161 H162
CONECT      O16    2 C16 HO16
CONECT      O24    2 C11  C24
CONECT      C24    4 O24  C23  C25 H241
CONECT      C23    4 C24  O23  C22 H231
CONECT      O23    2 C23 HO23
CONECT      C22    4 C23  O22  C21 H221
CONECT      O22    2 C22 HO22
CONECT      C21    4 C22  O25  O34 H211
CONECT      C25    4 C24  O25  C26 H251
CONECT      O25    2 C21  C25
CONECT      C26    4 C25  O26 H261 H262
CONECT      O26    2 C26 HO26
CONECT      O34    2 C21  C34
CONECT      C34    4 O34  C33  C35 H341
CONECT      C33    4 C34  O33  C32 H331
CONECT      O33    2 C33 HO33
CONECT      C32    4 C33  O32  C31 H321
CONECT      O32    2 C32 HO32
CONECT      C31    4 C32  O35  O44 H311
CONECT      C35    4 C34  O35  C36 H351
CONECT      O35    2 C31  C35
CONECT      C36    4 C35  O36 H361 H362
CONECT      O36    2 C36 HO36
CONECT      O44    2 C31  C44
CONECT      C44    4 O44  C43  C45 H441
CONECT      C43    4 C44  O43  C42 H431
CONECT      O43    2 C43 HO43
CONECT      C42    4 C43  O42  C41 H421
CONECT      O42    2 C42 HO42
CONECT      C41    4 C42  O41  O45 H411
CONECT      O41    2 C41 HO41
CONECT      C45    4 C44  O45  C46 H451
CONECT      O45    2 C41  C45
CONECT      C46    4 C45  O46 H461 H462
CONECT      O46    2 C46 HO46
CONECT     HO14    1 O14
CONECT     H141    1 C14
CONECT     H131    1 C13
CONECT     HO13    1 O13
CONECT     H121    1 C12
CONECT     HO12    1 O12
CONECT     H111    1 C11
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HO16    1 O16
CONECT     H241    1 C24
CONECT     H231    1 C23
CONECT     HO23    1 O23
CONECT     H221    1 C22
CONECT     HO22    1 O22
CONECT     H211    1 C21
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     HO26    1 O26
CONECT     H341    1 C34
CONECT     H331    1 C33
CONECT     HO33    1 O33
CONECT     H321    1 C32
CONECT     HO32    1 O32
CONECT     H311    1 C31
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     HO36    1 O36
CONECT     H441    1 C44
CONECT     H431    1 C43
CONECT     HO43    1 O43
CONECT     H421    1 C42
CONECT     HO42    1 O42
CONECT     H411    1 C41
CONECT     HO41    1 O41
CONECT     H451    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     HO46    1 O46
END   
HET    MTT             87
HETNAM     MTT MALTOTETRAOSE
FORMUL      MTT    C24 H42 O21

RESIDUE   MTU     37
CONECT      P      4 OP1  OP2  O5'  O1
CONECT      OP1    1 P
CONECT      OP2    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O1     2 P    HO1
xxCONECT     HO2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT      HO1    1 O1
END   
HET    MTU             37
HETNAM     MTU 9-BETA-D-RIBOFURANOSYL-9H-PURIN-2-AMINE
FORMUL      MTU    C10 H14 N5 O7 P1

RESIDUE   MTV     42
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     3 C2   C4  H3N1
CONECT      C4     3 N3   O4   C9
CONECT      O4     1 C4
CONECT      N5     3 C6   C9  H5N1
CONECT      C6     4 N5   C7   C1' H6C1
CONECT      C7     4 C6   N8   O3'  H7
CONECT      N8     3 C7   C10  H8
CONECT      C9     3 C4   N5   C10
CONECT      C10    3 N1   N8   C9
CONECT      C1'    3 C6   S1'  C2'
CONECT      S1'    2 C1' MOM1
CONECT      C2'    3 C1'  S2'  C3'
CONECT      S2'    2 C2' MOM1
CONECT      C3'    4 C2'  O3'  C4' H3'1
CONECT      O3'    2 C7   C3'
CONECT      C4'    4 C3'  O4' H4'1 H4'2
CONECT      O4'    2 C4'  P
CONECT      P      4 O4'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   H2P1
CONECT      O3P    2 P   H3P1
CONECT      SM1    2MOM1 HSM1
CONECT      OM1    1MOM1
CONECT      OM2    2MOM1 HM21
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H3N1    1 N3
CONECT     H5N1    1 N5
CONECT     H6C1    1 C6
CONECT      H7     1 C7
CONECT      H8     1 N8
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
xxCONECT     H2P1    1 O2P
xxCONECT     H3P1    1 O3P
CONECT     HSM1    1 SM1
CONECT     HM21    1 OM2
END   
HET    MTV             42
HETNAM     MTV (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV)
FORMUL      MTV    C10 H14 Mo1 N5 O8 P1 S3

RESIDUE   MTW     43
CONECT      C      3 N1   N    H
CONECT      N1     2 C    C1
CONECT      C1     3 N1   N2   H1
CONECT      N2     2 C1   N
CONECT      N      3 C    N2   C2
CONECT      C2     4 N    C3  H2C1 H2C2
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C5   H4
CONECT      C17    3 C3   C18  H17
CONECT      C18    3 C17  C6   H18
CONECT      C6     3 C18  C5   H6
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   N3   C8
CONECT      N3     2 C7   C10
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   N4   H9
CONECT      N4     2 C9   C10
CONECT      C10    3 N3   N4   N5
CONECT      N5     2 C10  C11
CONECT      C11    3 N5   C14  C12
CONECT      C14    3 C11  C15  H14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C16    3 C13  C15  H16
CONECT      C15    3 C14  C16  N6
CONECT      N6     3 C15  O2   O1
CONECT      O2     1 N6
CONECT      O1     1 N6
CONECT      H      1 C
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 C4
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H6     1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
END   
HET    MTW             43
HETNAM     MTW HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL
HETNAM   2 MTW )PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM
FORMUL      MTW    C19 H15 N7 O2

RESIDUE   MTX     55
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NA4  C4A
CONECT      NA4    3 C4  HN41 HN42
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   CM   C14
CONECT      CM     4 N10  HM1  HM2  HM3
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CT   CB   HA
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT     HN41    1 NA4
CONECT     HN42    1 NA4
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HO2    1 O2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    MTX             55
HETNAM     MTX METHOTREXATE
FORMUL      MTX    C20 H22 N8 O5

RESIDUE   MTY     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   OH
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OH     2 CE2  HH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HZ     1 CZ
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    MTY             24
HETNAM     MTY META-TYROSINE
FORMUL      MTY    C9 H11 N1 O3

RESIDUE   MTZ     46
CONECT      C14    4 C15  N5  H141 H142
CONECT      C15    4 C14  O   H151 H152
CONECT      O      2 C15  C16
CONECT      C16    4 O    C17 H161 H162
CONECT      C17    4 C16  N5  H171 H172
CONECT      N5     3 C14  C17  C11
CONECT      C11    3 N5   C12  C10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   N4
CONECT      N4     2 C8   C5
CONECT      C5     3 N4   N2   N3
CONECT      N2     2 C5   C4
CONECT      N3     2 C5   C6
CONECT      C6     3 N3   C7   H6
CONECT      C7     4 C6   C4  H7C1 H7C2
CONECT      C4     3 N2   C7   C3
CONECT      C3     3 C4   S    C1
CONECT      S      2 C3   C
CONECT      C1     3 C3   C2   N1
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT      N1     2 C1   C
CONECT      C      3 S    N1   N
CONECT      N      3 C    HN1  HN2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    MTZ             46
HETNAM     MTZ 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-
HETNAM   2 MTZ DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE
FORMUL      MTZ    C18 H20 N6 O1 S1

RESIDUE   MU2     66
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HA
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HB
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C18
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      C18    4 O3   C20  C19  H18
CONECT      C20    4 C18 H201 H202 H203
CONECT      C19    3 C18  O18  N4
CONECT      O18    1 C19
CONECT      N4     3 C19  C21  HD
CONECT      C21    4 N4   C23  C22  H21
CONECT      C23    4 C21 H231 H232 H233
CONECT      C22    3 C21  O19  N5
CONECT      O19    1 C22
CONECT      N5     3 C22  C24  HE
CONECT      C24    4 N5   C25  C28  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  N20  O21
CONECT      N20    3 C27  HA1  HB2
CONECT      O21    1 C27
CONECT      C28    3 C24  O22  O23
CONECT      O22    2 C28  H22
CONECT      O23    1 C28
CONECT      H1     1 C1
CONECT      HA     1 O1
CONECT      H2     1 C2
CONECT      HB     1 N2
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HD     1 N4
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HE     1 N5
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HA1    1 N20
CONECT      HB2    1 N20
xxCONECT      H22    1 O22
END   
HET    MU2             66
HETNAM     MU2 N-ACETYLMURAMYL-L-ALANYL-D-ISOGLUTAMINE
FORMUL      MU2    C19 H32 N4 O11

RESIDUE   MUA     19
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   O8
CONECT      N9     3 C4   C8   C10
CONECT      C10    4 N9  H101 H102 H103
CONECT      O8     1 C8
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    MUA             19
HETNAM     MUA 9-METHYL URIC ACID
FORMUL      MUA    C6 H6 N4 O3

RESIDUE   MUB     39
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4A
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C10  C11  O3   H9
CONECT      C10    3 C9   O11  O10
CONECT      C11    4 C9  H111 H112 H113
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   C9
CONECT      O4     2 C4   H4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      O11    2 C10  H1'
CONECT      O10    1 C10
CONECT      N2     3 C2   C7   HN2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 O4
xxCONECT      H1'    1 O11
CONECT      HO1    1 O1
END   
HET    MUB             39
HETNAM     MUB N-ACETYLMURAMIC ACID
FORMUL      MUB    C11 H19 N1 O8

RESIDUE   MUG     42
CONECT      O1     2 C2   C8A
CONECT      C2     3 O1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CM4  C4A
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O1'
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 O1   C4A  C8
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      O1'    2 C7   C1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6' HO6'
CONECT      H3     1 C3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO6'    1 O6'
END   
HET    MUG             42
HETNAM     MUG 4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE
FORMUL      MUG    C16 H18 O8

RESIDUE   MUH     51
CONECT      C9     3 C10  C14  N3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N4
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C12 H151 H152 H153
CONECT      N3     3 C9   C8   HN3
CONECT      C8     3 N3   C17  O1
CONECT      C16    3 C17  C6   H16
CONECT      C17    3 C8   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C7
CONECT      C20    3 C19  C6   H20
CONECT      C6     3 C16  C20  H6
CONECT      C7     4 C19  F3   F1   F2
CONECT      F3     1 C7
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      N4     3 C11  C5   HN4
CONECT      C21    3 C22  C5   C4
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  N5   H24
CONECT      N5     2 C24  C5
CONECT      C5     3 N4   C21  N5
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   N1   H2
CONECT      N1     2 C2   C3
CONECT      C3     3 N1   N2   H3
CONECT      N2     2 C3   C4
CONECT      C4     3 C21  C1   N2
CONECT      O1     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN3    1 N3
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H6     1 C6
CONECT      HN4    1 N4
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    MUH             51
HETNAM     MUH N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHEN
HETNAM   2 MUH YL}-3-(TRIFLUOROMETHYL)BENZAMIDE
FORMUL      MUH    C24 H18 F3 N5 O1

RESIDUE   MUI     84
CONECT      O45    1 C46
CONECT      C46    3 O45  C47  C40
CONECT      C47    4 C46 H471 H472 H473
CONECT      C40    3 C46  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C45    3 C40  C44  H45
CONECT      C44    3 C45  C43  H44
CONECT      C43    3 C42  C44  N24
CONECT      N24    3 C43  C26  C25
CONECT      C26    3 N24  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  C29
CONECT      C25    4 N24  C29 H251 H252
CONECT      C29    4 O28  C25  C21  H29
CONECT      C21    3 C29  O22  N20
CONECT      O22    1 C21
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C32  C17  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C38  C34  H33
CONECT      C17    4 C19  O18  C16  H17
CONECT      O18    2 C17 HO18
CONECT      C16    4 C17  N11 H161 H162
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C15  C14  H13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C14    4 C13 H141 H142 H143
CONECT      S8     4 N11  O10  O9   C5
CONECT      O10    1 S8
CONECT      O9     1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   O19  C3
CONECT      O19    2 C2   C18
CONECT      C18    4 O19 H181 H182 H183
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H45    1 C45
CONECT      H44    1 C44
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H29    1 C29
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    MUI             84
HETNAM     MUI (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3
HETNAM   2 MUI -{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OX
HETNAM   3 MUI O-1,3-OXAZOLIDINE-5-CARBOXAMIDE
FORMUL      MUI    C33 H39 N3 O8 S1

RESIDUE   MUL     81
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      C1     4 C2   C9  H11A  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 O1   C2   C4
CONECT      C4     4 C3   C5   C9   H4
CONECT      C5     4 C4   C6   C14  C15
CONECT      C6     4 C5   C7   C16  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C1   C4   C8   C10
CONECT      C10    4 C9   C11  C17  H10
CONECT      C11    4 O2   C10  C12  H11
CONECT      C12    4 C11  C13  C18  C19
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C5   C13  O3   H14
CONECT      C15    4 C5  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      C17    4 C10 H171 H172 H173
CONECT      C18    4 C12 H181 H182 H183
CONECT      C19    3 C12  C20  H19
CONECT      C20    3 C19 H201 H202
CONECT      O3     2 C14  C21
CONECT      C21    3 O3   O4   C22
CONECT      O4     1 C21
CONECT      C22    4 C21  S1  H221 H222
CONECT      S1     2 C22  C23
CONECT      C23    4 S1   C24 H231 H232
CONECT      C24    4 C23  N1  H241 H242
CONECT      N1     3 C24  C25  C27
CONECT      C25    4 N1   C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 N1   C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      HO2    1 O2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    MUL             81
HETSYN     MUL (4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-
HETSYN   2 MUL OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8
HETSYN   3 MUL -YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE
HETNAM     MUL TIAMULIN
FORMUL      MUL    C28 H47 N1 O4 S1

RESIDUE   MUP     43
CONECT      C1     4 C2   P    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      CM     4 O2P  HM1  HM2  HM3
CONECT      O1P    1 P
CONECT      O2P    2 CM   P
CONECT      O3P    2 P   HOP3
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
xxCONECT     HOP3    1 O3P
END   
HET    MUP             43
HETNAM     MUP METHOXYUNDECYLPHOSPHINIC ACID
FORMUL      MUP    C12 H27 O3 P1

RESIDUE   MUR     34
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C7
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 O3   C8   C9   H7
CONECT      C8     3 C7   O8   O9
CONECT      O8     1 C8
CONECT      O9     2 C8   HO9
CONECT      C9     4 C7   H91  H92  H93
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      HO9    1 O9
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    MUR             34
HETNAM     MUR MURAMIC ACID
FORMUL      MUR    C9 H17 N1 O7

RESIDUE   MUS     58
CONECT      O16    2 C16  H16
CONECT      C16    4 O16  C15 H161 H162
CONECT      C15    4 C16  O15  C14  H15
CONECT      O15    2 C15  H2
CONECT      C14    4 C15  O14  C13  H14
CONECT      O14    2 C14  H1
CONECT      C13    4 C14  O13  C12  H13
CONECT      O13    2 C13  C9
CONECT      C12    4 C13  N12  C11  H12
CONECT      N12    3 C12  C17  H4
CONECT      C17    3 N12  C18  O17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O17    1 C17
CONECT      C11    4 C12  O11  C10  H11
CONECT      O11    2 C11  H7
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 O13  C10  C19  O9
CONECT      C19    3 C9   O19  O20
CONECT      O19    2 C19  H19
CONECT      O20    1 C19
CONECT      O9     2 C9   C7
CONECT      C7     3 O9   C6   C8
CONECT      C6     3 C7   C5   H6
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   C4A  O1
CONECT      C4A    3 C8A  C5   C4
CONECT      C5     3 C6   C4A  H5
CONECT      O1     2 C8A  C2
CONECT      C2     3 O1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C4A  C3   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      H16    1 O16
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H15    1 C15
CONECT      H2     1 O15
CONECT      H14    1 C14
CONECT      H1     1 O14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H4     1 N12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H11    1 C11
CONECT      H7     1 O11
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT      H19    1 O19
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    MUS             58
HETSYN     MUS METHYLUMBELLIFERYL SIALIC ACID
HETNAM     MUS 4-METHYL-2-OXO-2H-CHROMEN-7-YL 5-(ACETYLAMINO)-3,5-DIDE
HETNAM   2 MUS OXY-L-ERYTHRO-NON-2-ULOPYRANOSIDONIC ACID
FORMUL      MUS    C21 H25 N1 O11

RESIDUE   MUT     84
CONECT      O9     1 S8
CONECT      S8     4 O9   O10  C5   N11
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O19  C7
CONECT      O19    2 C2   C18
CONECT      C18    4 O19 H181 H182 H183
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N11  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  C32  N20  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C33  C37
CONECT      C33    3 C38  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C38  C36  H37
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  C29
CONECT      O22    1 C21
CONECT      C29    4 C21  O28  C25  H29
CONECT      O28    2 C29  C26
CONECT      C26    3 O28  O27  N24
CONECT      O27    1 C26
CONECT      C25    4 C29  N24 H251 H252
CONECT      N24    3 C26  C25  C43
CONECT      C43    3 N24  C44  C42
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C40  H45
CONECT      C40    3 C45  C41  H40
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C40  C42  C46
CONECT      C46    3 C41  O45  C47
CONECT      O45    1 C46
CONECT      C47    4 C46 H471 H472 H473
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     HN20    1 N20
CONECT      H29    1 C29
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    MUT             84
HETNAM     MUT (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3
HETNAM   2 MUT -{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OX
HETNAM   3 MUT O-1,3-OXAZOLIDINE-5-CARBOXAMIDE
FORMUL      MUT    C33 H39 N3 O8 S1

RESIDUE   MUU     71
CONECT      O10    1 S8
CONECT      S8     4 O10  O9   C5   N11
CONECT      O9     1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O19  C2
CONECT      O19    2 C7   C18
CONECT      C18    4 O19 H181 H182 H183
CONECT      C2     3 C7   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C15  C14  H13
CONECT      C15    4 C13  C14 H151 H152
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    4 N11  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  C32  N20  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C33  C37
CONECT      C33    3 C38  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C38  C36  H37
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28 HN27
CONECT      C28    4 N27 H281 H282 H283
CONECT      H6     1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     HN20    1 N20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     HN27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    MUU             71
HETNAM     MUU N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPH
HETNAM   2 MUU ENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAM
HETNAM   3 MUU IDE
FORMUL      MUU    C26 H35 N3 O6 S1

RESIDUE   MUV     64
CONECT      O26    1 C25
CONECT      C25    3 O26  N27  C24
CONECT      N27    3 C25  C28 HN27
CONECT      C28    4 N27 H281 H282 H283
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C21 H231 H232
CONECT      C21    3 C23  O22  N20
CONECT      O22    1 C21
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C32  C17  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C38  C34  H33
CONECT      C17    4 C19  O18  C16  H17
CONECT      O18    2 C17 HO18
CONECT      C16    4 C17  N11 H161 H162
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   O4   C1
CONECT      O4     2 C5   C3
CONECT      C3     3 O4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C5   C2   H1
CONECT     HN27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    MUV             64
HETNAM     MUV N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFO
HETNAM   2 MUV NYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE
FORMUL      MUV    C23 H31 N3 O6 S1

RESIDUE   MVA     22
CONECT      N      3 CN   CA   H
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    MVA             22
HETNAM     MVA N-METHYLVALINE
FORMUL      MVA    C6 H13 N1 O2

RESIDUE   MVB     48
CONECT      O1     2 C9   HO1
CONECT      C1     3 O2   O3   C10
CONECT      O2     1 C1
CONECT      O3     2 C1   C7
CONECT      O5     2 C20  HO5
CONECT      C7     4 O3   C8   C12  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 O1   C8   C10  H9
CONECT      C10    4 C1   C9  H101 H102
CONECT      C11    4 C15 H111 H112 H113
CONECT      C12    4 C7   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C19  H14
CONECT      C15    4 C11  C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    4 C14  C18  C20  H19
CONECT      C20    4 O5   C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C18  C22  H23
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
END   
HET    MVB             48
HETNAM     MVB (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2
HETNAM   2 MVB R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-
HETNAM   3 MVB 1-NAPHTHALENOL
FORMUL      MVB    C18 H26 O4

RESIDUE   MVD     77
CONECT      O3     2 C3   HO3
CONECT      O25    2 C25  H25
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   C28  H2
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 O25  C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O1     2 C1   HO1
CONECT      C28    4 C2  H281 H282 H283
CONECT      HO3    1 O3
CONECT      H25    1 O25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    MVD             77
HETSYN     MVD 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-METH
HETSYN   2 MVD YL-,(1A,2A,3B,5Z,7E)
HETNAM     MVD 2ALPHA-METHYL-1ALPHA,25-DIHYDROXY-VITAMIN D3
FORMUL      MVD    C28 H46 O3

RESIDUE   MW1      4
CONECT      MN     1 O1
CONECT      O1     3 MN  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    MW1              4
HETNAM     MW1 MANGANESE ION, 1 WATER COORDINATED
FORMUL      MW1    H2 Mn1 O1 2+

RESIDUE   MW2      7
CONECT      MN     2 O1   O2
CONECT      O1     3 MN  HO11 HO12
CONECT      O2     3 MN  HO21 HO22
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
END   
HET    MW2              7
HETNAM     MW2 MANGANESE DIHYDRATE ION
FORMUL      MW2    H4 Mn1 O2 2+

RESIDUE   MW3     10
CONECT      MN     3 O1   O2   O3
CONECT      O1     3 MN  HO11 HO12
CONECT      O2     3 MN  HO21 HO22
CONECT      O3     3 MN  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    MW3             10
HETNAM     MW3 MANGANESE ION, 3 WATERS COORDINATED
FORMUL      MW3    H6 Mn1 O3 2+

RESIDUE   MX1     48
CONECT      O4     2 C7   HO4
CONECT      C7     3 O4   O3   C4
CONECT      O3     1 C7
CONECT      C4     3 C7   N1   C5
CONECT      N1     2 C4   C3
CONECT      C5     3 C4   C8   C6
CONECT      C8     3 C5   H81  H82
CONECT      C6     4 C5   O2   H61  H62
CONECT      O2     2 C6   C3
CONECT      C3     4 N1   O2   C2   H3
CONECT      C2     4 C3   C1   O5   N2
CONECT      C1     3 C2   O32  O31
CONECT      O32    2 C1   H32
CONECT      O31    1 C1
CONECT      O5     2 C2   C9
CONECT      C9     4 O5   H91  H92  H93
CONECT      N2     3 C2   C10  HN2
CONECT      C10    3 N2   O6   C11
CONECT      O6     1 C10
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    3 C11  O8   O7
CONECT      O8     2 C12  HO8
CONECT      O7     1 C12
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  O9   C15
CONECT      O9     2 C16  HO9
CONECT      C15    3 C14  C16  H15
CONECT      HO4    1 O4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H3     1 C3
CONECT      H32    1 O32
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      HO8    1 O8
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      HO9    1 O9
CONECT      H15    1 C15
END   
HET    MX1             48
HETSYN     MX1 MOXALACTAM (HYDROLYZED)
HETNAM     MX1 (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMI
HETNAM   2 MX1 NO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-OXAZIN
HETNAM   3 MX1 E-4-CARBOXYLIC ACID
FORMUL      MX1    C18 H18 N2 O10

RESIDUE   MX3     40
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      N20    3 N2  H201 H202
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   N3  H7C1 H7C2
CONECT      C9     4 C10  C15 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      C15    3 C9   N3   O4
CONECT      C12    4 C13  N2  H121 H122
CONECT      C13    3 C12  O7   O8
CONECT      C14    4 N3  H141 H142 H143
CONECT      N2     3 N20  C11  C12
CONECT      N3     3 C7   C15  C14
CONECT      O4     1 C15
CONECT      O6     1 C11
CONECT      O7     1 C13
CONECT      O8     2 C13  H8
CONECT      H2     1 C2
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H8     1 O8
END   
HET    MX3             40
HETSYN     MX3 AZA-ASPARTATE-N-BENZYL-N-METHYL-ACRYLAMIDE
HETNAM     MX3 (1-{4-[BENZYL(METHYL)AMINO]-4-OXOBUTANOYL}HYDRAZINO)ACE
HETNAM   2 MX3 TIC ACID
FORMUL      MX3    C14 H19 N3 O4

RESIDUE   MX4     36
CONECT      C2     4 C3   C7  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   O5   O6
CONECT      O5     1 C4
CONECT      O6     2 C4   C9
CONECT      C7     3 C2   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  N16
CONECT      C10    4 N9   C18 H101 H102
CONECT      C12    3 C13  C17  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C9
CONECT      C18    3 C10  O19  O20
CONECT      C9     4 O6   C17 H9C1 H9C2
CONECT      O19    1 C18
CONECT      N16    3 N9  H161 H162
CONECT      O20    2 C18  H20
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H161    1 N16
CONECT     H162    1 N16
xxCONECT      H20    1 O20
END   
HET    MX4             36
HETNAM     MX4 {1-[4-(BENZYLOXY)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
FORMUL      MX4    C13 H16 N2 O5

RESIDUE   MX5     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     4 C1   C19 H2C1 H2C2
CONECT      N20    3 N2  H201 H202
CONECT      C4     3 C5   C24  H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N3   C24
CONECT      C9     4 C10  C15 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      C15    3 C9   N3   O4
CONECT      C12    4 C13  N2  H121 H122
CONECT      C13    3 C12  O7   O8
CONECT      C14    4 N3   C19 H141 H142
CONECT      N2     3 N20  C11  C12
CONECT      N3     3 C7   C15  C14
CONECT      O4     1 C15
CONECT      O6     1 C11
CONECT      O7     1 C13
CONECT      C19    4 C2   C14 H191 H192
CONECT      O8     2 C13  H8
CONECT      C24    3 C4   C7   H24
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H8     1 O8
CONECT      H24    1 C24
END   
HET    MX5             41
HETSYN     MX5 {N-[(E)-4-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-4-OXO-BUT-2-EN
HETSYN   2 MX5 OYL]-HYDRAZINO}-ACETIC ACID
HETNAM     MX5 {1-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL]HYDR
HETNAM   2 MX5 AZINO}ACETIC ACID
FORMUL      MX5    C15 H19 N3 O4

RESIDUE   MXA     43
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4  HN41 HN42
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   C1'  H91  H92
CONECT      C1'    3 C9   C2'  C6'
CONECT      C2'    3 C1'  O2'  C3'
CONECT      O2'    2 C2'  C21
CONECT      C21    4 O2' H211 H212 H213
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  C51
CONECT      C51    4 O5' H511 H512 H513
CONECT      C6'    3 C1'  C5'  H6'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H6'    1 C6'
END   
HET    MXA             43
HETNAM     MXA 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDI
HETNAM   2 MXA NE-2,4-DIAMINE
FORMUL      MXA    C17 H19 N5 O2

RESIDUE   MXE     13
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   H31  H32  H33
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    MXE             13
HETNAM     MXE 2-METHOXYETHANOL
FORMUL      MXE    C3 H8 O2

RESIDUE   MXG     76
CONECT      O34    1 C33
CONECT      C33    3 O34  C35  N32
CONECT      C35    4 C33 H351 H352 H353
CONECT      N32    3 C33  C30  H32
CONECT      C30    4 N32  C31  C28  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C28    3 C30  O29  N27
CONECT      O29    1 C28
CONECT      N27    3 C28  C23  H27
CONECT      C23    4 N27  C24  C22  H23
CONECT      C24    3 C23  O26  O25
CONECT      O26    2 C24  H26
CONECT      O25    1 C24
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C19 H211 H212
CONECT      C19    3 C21  O20  N18
CONECT      O20    1 C19
CONECT      N18    3 C19  C12  H18
CONECT      C12    4 N18  C13  C10  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    3 C16 H171 H172
CONECT      C10    3 C12  O11  N9
CONECT      O11    1 C10
CONECT      N9     3 C10  C7   HN9
CONECT      C7     4 N9   C8   C6   HC7
CONECT      C8     3 C7   O8A  HC8
CONECT      O8A    1 C8
CONECT      C6     4 C7   S1   N5   HC6
CONECT      S1     2 C6   C2
CONECT      N5     2 C6   C4
CONECT      C4     3 N5   C4A  C3
CONECT      C4A    3 C4   O4B  O4A
CONECT      O4B    1 C4A
CONECT      O4A    2 C4A  HO4
CONECT      C3     3 C4   C3A  C2
CONECT      C3A    3 C3  HC31 HC32
CONECT      C2     4 S1   C3  HC21 HC22
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H32    1 N32
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H27    1 N27
CONECT      H23    1 C23
xxCONECT      H26    1 O26
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H18    1 N18
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT      HN9    1 N9
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC6    1 C6
xxCONECT      HO4    1 O4A
CONECT     HC31    1 C3A
CONECT     HC32    1 C3A
CONECT     HC21    1 C2
CONECT     HC22    1 C2
END   
HET    MXG             76
HETNAM     MXG 2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUT
HETNAM   2 MXG YRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYL
HETNAM   3 MXG ENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      MXG    C24 H36 N6 O9 S1

RESIDUE   MXL     56
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N1
CONECT      C2     4 C1   C3   O5   N2
CONECT      C3     4 C2   N1   O2   H31
CONECT      N1     3 C1   C3   C4
CONECT      C4     3 N1   C5   C7
CONECT      C5     3 C4   C6   C8
CONECT      C6     4 C5   O2   H61  H62
CONECT      O2     2 C3   C6
CONECT      C7     3 C4   O3   O4
CONECT      O3     1 C7
CONECT      O4     2 C7  HO41
CONECT      C8     4 C5   S1   H81  H82
CONECT      O5     2 C2   C9
CONECT      C9     4 O5   H91  H92  H93
CONECT      N2     3 C2   C10 HN21
CONECT      C10    3 N2   O6   C11
CONECT      O6     1 C10
CONECT      C11    4 C10  C12  C13 H111
CONECT      C12    3 C11  O7   O8
CONECT      O7     2 C12 HO71
CONECT      O8     1 C12
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  O9
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      O9     2 C16 HO91
CONECT      S1     2 C8   C19
CONECT      C19    3 S1   N3   N6
CONECT      N3     2 C19  N4
CONECT      N4     2 N3   N5
CONECT      N5     2 N4   N6
CONECT      N6     3 C19  N5   C20
CONECT      C20    4 N6  H201 H202 H203
CONECT      H31    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HO41    1 O4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     HN21    1 N2
CONECT     H111    1 C11
CONECT     HO71    1 O7
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     HO91    1 O9
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    MXL             56
HETSYN     MXL 7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3-
HETSYN   2 MXL ((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1-
HETSYN   3 MXL AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
HETNAM     MXL MOXALACTAM
FORMUL      MXL    C20 H20 N6 O9 S1

RESIDUE   MXY     26
CONECT      C1     4 C2   O5   OGL  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O2     2 C2   CM
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      CM     4 O2  HCM1 HCM2 HCM3
CONECT      C6     4 C5   H61  H62  H63
CONECT      OGL    2 C1   HOG
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
CONECT     HCM3    1 CM
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HOG    1 OGL
END   
HET    MXY             26
HETNAM     MXY 2-O-METHYL FUCOSE
FORMUL      MXY    C7 H14 O5

RESIDUE   MXZ     26
CONECT      C1     4 C2   O1   O5  H1C1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   CM
CONECT      O3     2 C3   HA
CONECT      O4     2 C4   HB
CONECT      O5     2 C1   C5
CONECT      CM     4 O2  HMC1 HMC2 HMC3
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT     H1C1    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 O1
CONECT      HA     1 O3
CONECT      HB     1 O4
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
END   
HET    MXZ             26
HETNAM     MXZ 6-DEOXY-2-O-METHYL-ALPHA-L-GALACTOPYRANOSE
FORMUL      MXZ    C7 H14 O5

RESIDUE   MY1     51
CONECT      C1     3 N2   O3   C9
CONECT      N2     3 C1   N4   C5
CONECT      O3     1 C1
CONECT      N4     3 N2  H4N1 H4N2
CONECT      C5     4 N2   C6  H5C1 H5C2
CONECT      C6     3 C5   O7   O8
CONECT      O7     2 C6   H7
CONECT      O8     1 C6
CONECT      C9     4 C1   C10 H9C1 H9C2
CONECT      C10    4 C9   O11  C12  H10
CONECT      O11    2 C10  H11
CONECT      C12    3 C10  N13  O14
CONECT      N13    3 C12  C15  C16
CONECT      O14    1 C12
CONECT      C15    4 N13  C23 H151 H152
CONECT      C16    4 N13  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C15  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H7     1 O7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    MY1             51
HETNAM     MY1 [N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACE
HETNAM   2 MY1 TIC ACID
FORMUL      MY1    C20 H23 N3 O5

RESIDUE   MY2     37
CONECT      C2     4 C3   C7  H2C1 H2C2
CONECT      C3     4 C2   C4   O57  H3
CONECT      C4     3 C3   O5   O6
CONECT      O5     1 C4
CONECT      O6     2 C4   C9
CONECT      C7     3 C2   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  N16
CONECT      C10    4 N9   C18 H101 H102
CONECT      C12    3 C13  C17  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C9
CONECT      C18    3 C10  O19  O20
CONECT      C9     4 O6   C17 H9C1 H9C2
CONECT      O19    1 C18
CONECT      N16    3 N9  H161 H162
CONECT      O20    2 C18  H20
CONECT      O57    2 C3   H57
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H161    1 N16
CONECT     H162    1 N16
xxCONECT      H20    1 O20
CONECT      H57    1 O57
END   
HET    MY2             37
HETNAM     MY2 {1-[(3S)-4-(BENZYLOXY)-3-HYDROXY-4-OXOBUTANOYL]HYDRAZIN
HETNAM   2 MY2 O}ACETIC ACID
FORMUL      MY2    C13 H16 N2 O6

RESIDUE   MY3     38
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      N20    3 N2  H201 H202
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   N3  H7C1 H7C2
CONECT      C9     4 C10  C15  O57  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      C15    3 C9   N3   O4
CONECT      C12    4 C13  N2  H121 H122
CONECT      C13    3 C12  O7   O8
CONECT      N2     3 N20  C11  C12
CONECT      N3     3 C7   C15  HA
CONECT      O4     1 C15
CONECT      O6     1 C11
CONECT      O7     1 C13
CONECT      O8     2 C13  H8
CONECT      O57    2 C9   H57
CONECT      H2     1 C2
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HA     1 N3
CONECT      H8     1 O8
CONECT      H57    1 O57
END   
HET    MY3             38
HETNAM     MY3 [N-(3-BENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO] - ACE
HETNAM   2 MY3 TIC ACID
FORMUL      MY3    C13 H17 N3 O5

RESIDUE   MY4     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      N20    3 N2  H201 H202
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C16
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C10  C15  O14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      C15    3 C9   N3   O4
CONECT      C12    4 C13  N2  H121 H122
CONECT      C13    3 C12  O7   O8
CONECT      C14    4 N3   C16 H141 H142
CONECT      N2     3 N20  C11  C12
CONECT      N3     3 C15  C14  HA
CONECT      O4     1 C15
CONECT      O6     1 C11
CONECT      O7     2 C13  H7
CONECT      O8     1 C13
CONECT      O14    2 C9   H14
CONECT      C16    4 C4   C14 H161 H162
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 N3
CONECT      H7     1 O7
CONECT      H14    1 O14
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    MY4             41
HETNAM     MY4 (1-{(3S)-3-HYDROXY-4-OXO-4-[(2-PHENYLETHYL)AMINO]BUTANO
HETNAM   2 MY4 YL}HYDRAZINO)ACETIC ACID
FORMUL      MY4    C14 H19 N3 O5

RESIDUE   MY5     48
CONECT      N1     3 N2   C3   C4
CONECT      N2     3 N1  H2N1 H2N2
CONECT      C3     4 N1   C6  H3C1 H3C2
CONECT      C4     3 N1   O5   C9
CONECT      O5     1 C4
CONECT      C6     3 C3   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   H8
CONECT      C9     4 C4   C10 H9C1 H9C2
CONECT      C10    4 C9   C11  O28  H10
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    3 C14  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H18
CONECT      C19    4 N18  C23 H191 H192
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O28    2 C10  H28
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H8     1 O8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 O28
END   
HET    MY5             48
HETNAM     MY5 {1-[(3S)-4-{[(1S)-2-(BENZYLAMINO)-1-METHYL-2-OXOETHYL]A
HETNAM   2 MY5 MINO}-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
FORMUL      MY5    C16 H22 N4 O6

RESIDUE   MYA    125
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C6A    3 N6A  N1A  C5A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A H2AC
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C6A  C4A  N7A
CONECT      N9A    3 C4A  C8A  C1X
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A H8AC
CONECT      CFM    4 CEM HFM1 HFM2 HFM3
CONECT      CBM    4 CCM  CAM HBM1 HBM2
CONECT      CCM    4 CBM  CDM HCM1 HCM2
CONECT      CDM    4 CCM  CEM HDM1 HDM2
CONECT      CEM    4 CFM  CDM HEM1 HEM2
CONECT      CAM    4 CBM  C9M HAM1 HAM2
CONECT      C9M    4 CAM  C8M H9M1 H9M2
CONECT      C8M    4 C9M  C7M H8M1 H8M2
CONECT      C7M    4 C8M  C6M H7M1 H7M2
CONECT      C3M    4 C4M  C2M H3M1 H3M2
CONECT      C4M    4 C3M  C5M H4M1 H4M2
CONECT      C5M    4 C4M  C6M H5M1 H5M2
CONECT      C6M    4 C7M  C5M H6M1 H6M2
CONECT      C2M    3 C3M  O2M  S1
CONECT      O2M    1 C2M
CONECT      P3X    4 O7A  O8A  O9A  O3X
CONECT      O7A    2 P3X H7AO
CONECT      O8A    2 P3X H8AO
CONECT      O9A    1 P3X
CONECT      O3X    2 P3X  C3X
CONECT      S1     2 C2M  C2
CONECT      N4     3 C5   C3  HN41
CONECT      C5     3 N4   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   N8  HC71 HC72
CONECT      N8     3 C7   C9  HN81
CONECT      C9     3 N8   O9   C10
CONECT      O9     1 C9
CONECT      C13    4 C11 H131 H132 H133
CONECT      C11    4 C13  C14  C12  C10
CONECT      C14    4 C11 H141 H142 H143
CONECT      C12    4 C11  O6A H121 H122
CONECT      P1A    4 O2A  O1A  O3A  O5X
CONECT      O2A    2 P1A H2AO
CONECT      O1A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      O5X    2 P1A  C5X
CONECT      C4X    4 O4X  C3X  C5X H4X1
CONECT      O4X    2 C4X  C1X
CONECT      C1X    4 N9A  O4X  C2X H1XC
CONECT      C2X    4 C1X  O2X  C3X H2XC
CONECT      O2X    2 C2X H2XO
CONECT      C3X    4 O3X  C4X  C2X H3X1
CONECT      C5X    4 O5X  C4X H5X1 H5X2
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A H4AO
CONECT      O5A    1 P2A
CONECT      O6A    2 C12  P2A
CONECT      C10    4 C9   C11  O10 H10C
CONECT      O10    2 C10 H10O
CONECT      C3     4 N4   C2  HC31 HC32
CONECT      C2     4 S1   C3  HC21 HC22
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT     H2AC    1 C2A
CONECT     H8AC    1 C8A
CONECT     HFM1    1 CFM
CONECT     HFM2    1 CFM
CONECT     HFM3    1 CFM
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HCM1    1 CCM
CONECT     HCM2    1 CCM
CONECT     HDM1    1 CDM
CONECT     HDM2    1 CDM
CONECT     HEM1    1 CEM
CONECT     HEM2    1 CEM
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     H9M1    1 C9M
CONECT     H9M2    1 C9M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H6M1    1 C6M
CONECT     H6M2    1 C6M
xxCONECT     H7AO    1 O7A
xxCONECT     H8AO    1 O8A
CONECT     HN41    1 N4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HN81    1 N8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT     H2AO    1 O2A
CONECT     H4X1    1 C4X
CONECT     H1XC    1 C1X
CONECT     H2XC    1 C2X
CONECT     H2XO    1 O2X
CONECT     H3X1    1 C3X
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
xxCONECT     H4AO    1 O4A
CONECT     H10C    1 C10
CONECT     H10O    1 O10
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
END   
HET    MYA            125
HETSYN     MYA MYRISTOYL-COA
HETNAM     MYA TETRADECANOYL-COA
FORMUL      MYA    C35 H62 N7 O17 P3 S1

RESIDUE   MYC     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O30
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O29
CONECT      C9     3 C3   C10  O13
CONECT      C10    3 C9   C11  O27
CONECT      C11    3 C10  C14  O12
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O25
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C14  C18  H19
CONECT      O12    2 C4   C11
CONECT      O13    1 C9
CONECT      O23    2 C18  HO3
CONECT      O24    2 C17  HO4
CONECT      O25    2 C16  HO5
CONECT      O27    2 C10  HO7
CONECT      O29    2 C6   HO9
CONECT      O30    2 C2   HO0
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      HO3    1 O23
CONECT      HO4    1 O24
CONECT      HO5    1 O25
CONECT      HO7    1 O27
CONECT      HO9    1 O29
CONECT      HO0    1 O30
END   
HET    MYC             33
HETSYN     MYC 2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOP
HETSYN   2 MYC YRAN-4-ONE; 3,3',4',5,5',7-HEXAHYDROXYFLAVONE; MYRICETI
HETSYN   3 MYC N; CANNABISCETIN
HETNAM     MYC 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-
HETNAM   2 MYC 4-ONE
FORMUL      MYC    C15 H10 O8

RESIDUE   MYD     72
CONECT      C53    4 O51 H531 H532 H533
CONECT      O51    2 C53  C46
CONECT      C46    3 O51  C47  C39
CONECT      C47    3 C46  C52  C48
CONECT      C52    4 C47 H521 H522 H523
CONECT      C48    3 C47  C49  C41
CONECT      C49    4 C48  O50 H491 H492
CONECT      O50    2 C49  C42
CONECT      C42    3 O50  O43  C41
CONECT      O43    1 C42
CONECT      C41    3 C48  C42  C40
CONECT      C40    3 C41  O31  C39
CONECT      O31    2 C40  H31
CONECT      C39    3 C46  C40  C38
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  O36 H371 H372
CONECT      O36    2 C37  P35
CONECT      P35    4 O36  O45  O30  C34
CONECT      O45    2 P35  H45
CONECT      O30    1 P35
CONECT      C34    4 P35  P33 H341 H342
CONECT      P33    4 C34  O44  O29  O32
CONECT      O44    2 P33  H44
CONECT      O29    1 P33
CONECT      O32    2 P33  C28
CONECT      C28    4 O32  C27 H281 H282
CONECT      C27    4 C28  O24  C26  H27
CONECT      O24    2 C27  C23
CONECT      C26    4 C27  O25  C22  H26
CONECT      O25    2 C26  H25
CONECT      C22    4 C26  O21  C23  H22
CONECT      O21    2 C22  H21
CONECT      C23    4 O24  C22  N20  H23
CONECT      N20    3 C23  C16  C19
CONECT      C16    3 N20  N15  H16
CONECT      N15    2 C16  C14
CONECT      C14    3 N15  C19  C13
CONECT      C19    3 N20  C14  N18
CONECT      N18    2 C19  C17
CONECT      C17    3 N18  N12  H17
CONECT      N12    2 C17  C13
CONECT      C13    3 C14  N12  N11
CONECT      N11    3 C13 H111 H112
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H31    1 O31
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
xxCONECT      H45    1 O45
CONECT     H341    1 C34
CONECT     H342    1 C34
xxCONECT      H44    1 O44
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 O25
CONECT      H22    1 C22
CONECT      H21    1 O21
CONECT      H23    1 C23
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    MYD             72
HETSYN     MYD C2-MYCOPHENOLIC ADENINE DINUCLEOTIDE
HETNAM     MYD {[5-(6-AMINO-PURIN-7-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN
HETNAM   2 MYD -2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID
HETNAM   3 MYD  MONO-[2-(4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-1,3-DIHYDR
HETNAM   4 MYD O-ISOBENZOFURAN-5-YL)-ETHYL] ESTER
FORMUL      MYD    C23 H29 N5 O13 P2

RESIDUE   MYE     56
CONECT      C2     4 C3   C1  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   C26  H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     4 C7   C10  N14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      N14    3 C9   C15  H14
CONECT      C15    3 N14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    3 C18  C20  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  BR2  C24
CONECT      BR2    1 C22
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C19  C24  H25
CONECT      C26    3 C5   O27  H26
CONECT      O27    1 C26
CONECT      C1     4 C2  H11A  H12  H13
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 N14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    MYE             56
HETNAM     MYE N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FO
HETNAM   2 MYE RMYLPENTYL]-L-LEUCINAMIDE
FORMUL      MYE    C20 H29 Br1 N2 O4

RESIDUE   MYF     32
CONECT      O22    1 C7
CONECT      C7     3 O22  C6   C8
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   O21  C2
CONECT      O21    2 C1  HO21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O20  C4
CONECT      O20    2 C3  HO20
CONECT      C5     3 C6   C4   O10
CONECT      C4     3 C3   C5   H4
CONECT      O10    2 C5   C9
CONECT      C9     3 O10  C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  O19  C14
CONECT      O19    2 C13 HO19
CONECT      C14    3 C13  O18  C15
CONECT      O18    2 C14 HO18
CONECT      C15    3 C14  C16  O17
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C15 HO17
CONECT     HO21    1 O21
CONECT      H2     1 C2
CONECT     HO20    1 O20
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     HO19    1 O19
CONECT     HO18    1 O18
CONECT      H16    1 C16
CONECT     HO17    1 O17
END   
HET    MYF             32
HETSYN     MYF 2-(3,4,5-TRIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRA
HETSYN   2 MYF N-4-ONE; PENTAHYDROXYFLAVONE
HETNAM     MYF 5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-O
HETNAM   2 MYF NE
FORMUL      MYF    C15 H10 O7

RESIDUE   MYG     46
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      C7     4 C8   O6   O11  H7
CONECT      C8     4 C7   C9   N8   H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11  O10  H10
CONECT      C11    4 C10  C12  O11  H11
CONECT      C12    4 C11  O12 H121 H122
CONECT      N8     3 C8  HN81 HN82
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   C7
CONECT      O9     2 C9   HO9
CONECT      O10    2 C10 HO10
CONECT      O11    2 C7   C11
CONECT      O12    2 C12 HO12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO9    1 O9
CONECT     HO10    1 O10
CONECT     HO12    1 O12
END   
HET    MYG             46
HETNAM     MYG GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL
FORMUL      MYG    C12 H23 N1 O10

RESIDUE   MYP     83
CONECT      N3     3 C21  C25  C20
CONECT      C23    4 C22  C24  N4  H231
CONECT      C21    4 N3   C22 H211 H212
CONECT      C22    4 C23  C21 H221 H222
CONECT      C25    4 N3   C24 H251 H252
CONECT      C24    4 C23  C25 H241 H242
CONECT      C20    3 N3   O4   N2
CONECT      O4     1 C20
CONECT      N4     3 C23  C29  C26
CONECT      C29    4 N4   C28 H291 H292
CONECT      C28    4 C29  O5  H281 H282
CONECT      C26    4 N4   C27 H261 H262
CONECT      C27    4 C26  O5  H271 H272
CONECT      O5     2 C28  C27
CONECT      N2     3 C20  C12  HN2
CONECT      C12    4 N2   C13  C11 H112
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C19    3 C14  C18  H19
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C11    3 C12  O3   N1
CONECT      O3     1 C11
CONECT      N1     3 C11  C7   HN1
CONECT      C7     4 N1   C8   CT   HC7
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      CM     3 CT   S1   HCM
CONECT      CT     3 C7   CM   HCT
CONECT      C4     3 C3   C5   S1
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C4   C2   HC3
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      S1     4 CM   C4   O1   O2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT     H231    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HN2    1 N2
CONECT     H112    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      HN1    1 N1
CONECT      HC7    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HCM    1 CM
CONECT      HCT    1 CT
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
END   
HET    MYP             83
HETNAM     MYP 4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BEN
HETNAM   2 MYP ZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AM
HETNAM   3 MYP IDE
FORMUL      MYP    C31 H42 N4 O5 S1

RESIDUE   MYQ     15
CONECT      S      2 C2   AU
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 C4   HO3
CONECT      O4     1 C4
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 S    C1   C3   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 O3   O4   C3
CONECT      AU     1 S
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    MYQ             15
HETSYN     MYQ MYOCRISIN
HETNAM     MYQ (S)-(1,2-DICARBOXYETHYLTHIO)GOLD
FORMUL      MYQ    C4 H5 Au1 O4 S1

RESIDUE   MYR     44
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    MYR             44
HETNAM     MYR MYRISTIC ACID
FORMUL      MYR    C14 H28 O2

RESIDUE   MYS     47
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    MYS             47
HETNAM     MYS PENTADECANE
FORMUL      MYS    C15 H32

RESIDUE   MYT     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C3   O8   C10
CONECT      O8     1 C7
CONECT      C9     4 C10  H91  H92  H93
CONECT      C10    4 C7   C9   C11  C12
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    MYT             31
HETNAM     MYT METYRAPONE
FORMUL      MYT    C14 H14 N2 O1

RESIDUE   MYU     33
CONECT      O20    1 C11
CONECT      C11    3 O20  C12  C10
CONECT      C12    3 C11  O19  C7
CONECT      O19    2 C12 HO19
CONECT      C10    3 C11  C13  C9
CONECT      C13    3 C10  O21  C14
CONECT      O21    2 C13 HO21
CONECT      C9     3 C10  C16  O8
CONECT      C16    3 C9   C15  H16
CONECT      C15    3 C16  O22  C14
CONECT      O22    2 C15 HO22
CONECT      C14    3 C13  C15  O23
CONECT      O23    2 C14 HO23
CONECT      O8     2 C9   C7
CONECT      C7     3 C12  O8   C6
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O17  C3
CONECT      O17    2 C4  HO17
CONECT      C3     3 C4   O18  C2
CONECT      O18    2 C3  HO18
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT     HO19    1 O19
CONECT     HO21    1 O21
CONECT      H16    1 C16
CONECT     HO22    1 O22
CONECT     HO23    1 O23
CONECT      H5     1 C5
CONECT     HO17    1 O17
CONECT     HO18    1 O18
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    MYU             33
HETSYN     MYU 2-(3,4-DIHYDROXYPHENYL)-3,5,6,7-TETRAHYDROXY-4H-1-BENZO
HETSYN   2 MYU PYRAN-4-ONE; 2-(3,4-DIHYDROXYPHENYL)-4H-CHROMENE-3,5,6,
HETSYN   3 MYU 7-TETRAOL; QUERCETAGETIN
HETNAM     MYU 3,5,6,7-TETRAHYDROXY-2-(3,4-DIHYDROXYPHENYL)-4H-CHROMEN
HETNAM   2 MYU -4-ONE
FORMUL      MYU    C15 H10 O8

RESIDUE   MYX     66
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C2
CONECT      N1     3 C1  HN11 HN12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O2   C5
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   H41  H42  H43
CONECT      C5     4 C3   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   O3   C9   H7
CONECT      O3     2 C7   C8
CONECT      C8     4 O3   H81  H82  H83
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C11  S1   H12
CONECT      N2     2 C11  C13
CONECT      C13    3 N2   C14  S1
CONECT      C14    3 C13  C15  N3
CONECT      C15    3 C14  S2   H15
CONECT      N3     2 C14  C16
CONECT      C16    3 N3   C17  S2
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      S1     2 C12  C13
CONECT      S2     2 C15  C16
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    MYX             66
HETSYN     MYX 7-[2'-(1,6-DIMETHYL-HEPTA-2,4-DIENYL)-[2,4']BITHIAZOLYL
HETSYN   2 MYX -4-YL]-3,5-DIMETHOXY-4-METHYL-HEPTA-2,6-DIENOIC ACID AM
HETSYN   3 MYX IDE; MYXOTHIAZOL
HETNAM     MYX (2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-2,
HETNAM   2 MYX 4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA-2,6
HETNAM   3 MYX -DIENAMIDE
FORMUL      MYX    C25 H33 N3 O3 S2

RESIDUE   MYY    107
CONECT      C38    4 C37 H381 H382 H383
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    3 C24  O10  O8
CONECT      O10    1 C23
CONECT      O8     2 C23  C6
CONECT      C6     4 O8   C5  H6C1 H6C2
CONECT      C5     4 C6   C4   O7   H5
CONECT      C4     4 C5   O6  H4C1 H4C2
CONECT      O6     2 C4   P
CONECT      P      4 O6   O4   O3   O5
CONECT      O4     2 P    H4
CONECT      O3     2 P    H3
CONECT      O5     1 P
CONECT      O7     2 C5   C7
CONECT      C7     3 O7   O9   C8
CONECT      O9     1 C7
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H4     1 O4
CONECT      H3     1 O3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    MYY            107
HETNAM     MYY (2R)-3-(PHOSPHONOOXY)-2-(TETRADECANOYLOXY)PROPYL PALMIT
HETNAM   2 MYY ATE
FORMUL      MYY    C33 H65 O8 P1

RESIDUE   MZM     23
CONECT      N1     3 S1  HN11 HN12
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   S2   N3
CONECT      S2     2 C1   C2
CONECT      C2     3 S2   N2   N4
CONECT      N2     3 C2   C5   N3
CONECT      C5     4 N2   H51  H52  H53
CONECT      N3     2 C1   N2
CONECT      N4     3 C2   C3   HN4
CONECT      C3     3 N4   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   H41  H42  H43
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HN4    1 N4
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    MZM             23
HETNAM     MZM 5-ACETAMIDO-4-METHYL-1,3,4-THIADIAZOLE-2-SULFONAMIDE
FORMUL      MZM    C5 H9 N4 O3 S2 1+

RESIDUE   MZP     34
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2' H3'C
CONECT      O3'    2 C3' H3'O
CONECT      C2'    4 C3'  O2'  C1' H2'C
CONECT      O2'    2 C2' H2'O
CONECT      C1'    4 O4'  C2'  N1  H1'C
CONECT      N1     3 C1'  C2   C5
CONECT      C2     3 N1   N3   HC2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C6   C5
CONECT      C6     3 C4   O6   N6
CONECT      O6     1 C6
CONECT      C5     3 N1   C4   O5
CONECT      N6     3 C6  HN61 HN62
CONECT      O5     1 C5
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H3'C    1 C3'
CONECT     H3'O    1 O3'
CONECT     H2'C    1 C2'
CONECT     H2'O    1 O2'
CONECT     H1'C    1 C1'
CONECT      HC2    1 C2
CONECT      HN3    1 N3
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    MZP             34
HETNAM     MZP 4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-IMIDAZOLIUM-5-OLATE-
HETNAM   2 MZP 5'-PHOSPHATE
FORMUL      MZP    C9 H12 N3 O9 P1 2-

RESIDUE    N      24
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  H1' H1'2
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     H1'2    1 C1'
END   
HET    N               24
HETNAM     N   ANY 5'-MONOPHOSPHATE NUCLEOTIDE
FORMUL      N      C5 H11 O7 P1

RESIDUE   N12     70
CONECT      C1     3 C2   O26  O27
CONECT      C2     4 C1   N3  H21A H22A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   C6   H4
CONECT      C5     3 C4   O13  N14
CONECT      C6     4 C4   C7   H61  H62
CONECT      C7     4 C6   C8   C12  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C7   C11 H121 H122
CONECT      O13    1 C5
CONECT      N14    3 C5   C15 HN14
CONECT      C15    4 N14  C16  C31  C32
CONECT      C16    3 C15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19 HN18
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  C28
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  H25
CONECT      O26    1 C1
CONECT      O27    2 C1  HO27
CONECT      C28    3 C23  N29  N30
CONECT      N29    2 C28 HN29
CONECT      N30    3 C28 H301 H302
CONECT      C31    4 C15  C33 H311 H312
CONECT      C32    4 C15  C34 H321 H322
CONECT      C33    4 C31  C34 H331 H332
CONECT      C34    4 C32  C33 H341 H342
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN14    1 N14
CONECT     HN18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     HO27    1 O27
CONECT     HN29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    N12             70
HETNAM     N12 N-[(1R)-2-[(1-{[({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}ME
HETNAM   2 N12 THYL)AMINO]CARBONYL}CYCLOPENTYL)AMINO]-1-(CYCLOHEXYLMET
HETNAM   3 N12 HYL)-2-OXOETHYL]GLYCINE
FORMUL      N12    C24 H36 N6 O4

RESIDUE   N1C     53
CONECT      O1B    2 PB  HO1B
CONECT      PB     4 O1B  O3A  O2B  O5D
CONECT      O3A    2 PB   PA
CONECT      O2B    1 PB
CONECT      O5D    2 PB   C5D
CONECT      C5D    4 O5D  C4D H5D1 H5D2
CONECT      C4D    4 C5D  C3D  O4D  H4D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 C2D  O4D  N1   H1D
CONECT      N1     3 C1D  C6   C2
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    3 O4'  C3'  C5'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O3A  O5'  O1A  O2A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
xxCONECT     HO1B    1 O1B
CONECT     H5D1    1 C5D
CONECT     H5D2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H1D    1 C1D
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
END   
HET    N1C             53
HETNAM     N1C N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE
FORMUL      N1C    C15 H18 N4 O14 P2

RESIDUE   N1H     46
CONECT      C1     3 C2   N6   N7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   N6   CN4
CONECT      N6     2 C1   C5
CONECT      N7     3 C1  HN71 HN72
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8   HN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  CV'  C4'
CONECT      CV'    4 C3'  CW' H311 H312
CONECT      CW'    3 CV'  OX'  OY'
CONECT      OX'    2 CW' H33'
CONECT      OY'    1 CW'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  H6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  N5B  C6B
CONECT      N5B    3 C5B  O51  O52
CONECT      O51    1 N5B
CONECT      O52    1 N5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HN3    1 N3
CONECT      HN4    1 CN4
CONECT      H2'    1 C2'
CONECT     H311    1 CV'
CONECT     H312    1 CV'
xxCONECT     H33'    1 OX'
CONECT      H4'    1 C4'
CONECT      H6'    1 O6'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H6B    1 C6B
END   
HET    N1H             46
HETNAM     N1H {5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'
HETNAM   2 N1H -NITRO-BIPHENYL-3-YL]-ACETIC ACID
FORMUL      N1H    C21 H16 N4 O5

RESIDUE   N1T     45
CONECT      C1'    3 C2'  C6'  H1'
CONECT      C2'    3 C1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN41 HN42
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C2   C4
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    1 PB
CONECT      O3B    2 PB  HOB3
CONECT      H1'    1 C1'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H2     1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT     HOA2    1 O2A
xxCONECT     HOB3    1 O3B
END   
HET    N1T             45
HETNAM     N1T 1'-DEAZO-THIAMIN DIPHOSPHATE
FORMUL      N1T    C13 H19 N3 O7 P2 S1

RESIDUE   N20     46
CONECT      C2     3 N1   N3   N2
CONECT      O23    2 C20  H23
CONECT      C8     3 N7   N9   H8
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 O23  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C8   C5
CONECT      N9     3 C8   C4   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      H23    1 O23
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 N9
CONECT      H2     1 N2
CONECT      H18    1 C18
END   
HET    N20             46
HETNAM     N20 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
FORMUL      N20    C18 H21 N5 O2

RESIDUE   N25     61
CONECT      C1     3 C2   C6   S10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C4   C8
CONECT      C8     4 O7   H81  H82  H83
CONECT      N9     3 S10  C13  C17
CONECT      S10    4 C1   N9   O11  O12
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      C13    4 N9   N14  C23  H13
CONECT      N14    3 C13  C15  S20
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    4 N9   C16 H171 H172
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      S20    4 N14  O21  O22  C27
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    3 C13  N25  O24
CONECT      N25    3 C23  O26  HNP
CONECT      C27    3 S20  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  O33
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      O33    2 C30  C34
CONECT      C34    4 O33 H341 H342 H343
CONECT      O24    1 C23
CONECT      O26    2 N25  HOQ
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HNP    1 N25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      HOQ    1 O26
END   
HET    N25             61
HETNAM     N25 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHY
HETNAM   2 N25 DRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE
FORMUL      N25    C21 H27 N3 O8 S2

RESIDUE   N2B     18
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C1   C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    N2B             18
HETNAM     N2B ETHYLBENZENE
FORMUL      N2B    C8 H10

RESIDUE   N2C     20
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   HD1  HD2  HD3
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HXT    1 OXT
END   
HET    N2C             20
HETNAM     N2C N,S-DIMETHYLCYSTEINE
FORMUL      N2C    C5 H11 N1 O2 S1

RESIDUE   N2M     24
CONECT      S      4 O1S  O2S  O3S  C2
CONECT      O1S    2 S    H1S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      C1     3 C2   C9   H1
CONECT      C2     3 S    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      N      3 C5   HN1  HN2
CONECT      H1S    1 O1S
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    N2M             24
HETNAM     N2M 5-AMINO-NAPHTALENE-2-MONOSULFONATE
FORMUL      N2M    C10 H9 N1 O3 S1

RESIDUE   N2O      3
CONECT      O3     1 N2
CONECT      N2     2 O3   N1
CONECT      N1     1 N2
END   
HET    N2O              3
HETSYN     N2O NITROGEN OXIDE
HETNAM     N2O NITROUS OXIDE
FORMUL      N2O    N2 O1

RESIDUE   N2P     21
CONECT      C1     4 C2   NE2 H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      NE2    3 C1  HE21 HE22
CONECT      C5     4 C4   N1  H5C1 H5C2
CONECT      N1     3 C5  H1N1 H1N2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
END   
HET    N2P             21
HETNAM     N2P PENTANE-1,5-DIAMINE
FORMUL      N2P    C5 H14 N2

RESIDUE   N2T     54
CONECT      C1     3 C2   C6   F41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   F40
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  C14
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C8
CONECT      C13    4 N12  C14  C17  H13
CONECT      C14    3 C10  C13  H14
CONECT      C17    3 C13  C19  C23
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      C8     3 N12  N1   O2
CONECT      N1     3 C8   C35  C26
CONECT      C35    4 N1   C15  C12  H35
CONECT      F40    1 C4
CONECT      F41    1 C1
CONECT      O2     1 C8
CONECT      C15    4 C35  C9  H151 H152
CONECT      C26    4 N1  H261 H262 H263
CONECT      C12    4 C35  C16 H121 H122
CONECT      C9     4 C15  N2   H91  H92
CONECT      C16    4 C12  N2  H161 H162
CONECT      N2     3 C9   C16  HN2
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H35    1 C35
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HN2    1 N2
END   
HET    N2T             54
HETNAM     N2T (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERID
HETNAM   2 N2T IN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE
FORMUL      N2T    C23 H25 F2 N3 O1

RESIDUE   N3B     60
CONECT      C1     3 C2   C6   HA1
CONECT      C2     3 C1   C3   F7
CONECT      C3     3 C2   C4   HA2
CONECT      C4     3 C3   C5   HB1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   HB2
CONECT      F7     1 C2
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  HC1
CONECT      C10    3 C9   C11  HD1
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  HD2
CONECT      C13    3 C8   C12  HC2
CONECT      C14    3 C11  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  S17  H47
CONECT      S17    4 N16  C18  O24  O25
CONECT      C18    3 S17  C19  C23
CONECT      C19    3 C18  C20  HG
CONECT      C20    3 C19  C21  N26
CONECT      C21    3 C20  C22  N29
CONECT      C22    3 C21  C23  HF
CONECT      C23    3 C18  C22  HE
CONECT      O24    1 S17
CONECT      O25    1 S17
CONECT      N26    3 C20  O27  O28
CONECT      O27    1 N26
CONECT      O28    1 N26
CONECT      N29    3 C21  C30  H51
CONECT      C30    4 N29  C31  HH1  HH2
CONECT      C31    4 C30  S32  HI1  HI2
CONECT      S32    2 C31  C33
CONECT      C33    3 S32  C34  C38
CONECT      C34    3 C33  C35  HJ1
CONECT      C35    3 C34  C36  HK1
CONECT      C36    3 C35  C37  HL
CONECT      C37    3 C36  C38  HK2
CONECT      C38    3 C33  C37  HJ2
CONECT      HA1    1 C1
CONECT      HA2    1 C3
CONECT      HB1    1 C4
CONECT      HB2    1 C6
CONECT      HC1    1 C9
CONECT      HD1    1 C10
CONECT      HD2    1 C12
CONECT      HC2    1 C13
CONECT      H47    1 N16
CONECT      HG     1 C19
CONECT      HF     1 C22
CONECT      HE     1 C23
CONECT      H51    1 N29
CONECT      HH1    1 C30
CONECT      HH2    1 C30
CONECT      HI1    1 C31
CONECT      HI2    1 C31
CONECT      HJ1    1 C34
CONECT      HK1    1 C35
CONECT      HL     1 C36
CONECT      HK2    1 C37
CONECT      HJ2    1 C38
END   
HET    N3B             60
HETNAM     N3B N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITRO-4-{[
HETNAM   2 N3B 2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
FORMUL      N3B    C27 H22 F1 N3 O5 S2

RESIDUE   N3C    101
CONECT      O34    1 N33
CONECT      N33    3 O34  O33  C33
CONECT      O33    1 N33
CONECT      C33    3 N33  C32  C34
CONECT      C32    3 C33  N35  C31
CONECT      N35    3 C32  C36 HN35
CONECT      C36    4 N35  C41  C37  H36
CONECT      C41    4 C36  S42 H411 H412
CONECT      S42    2 C41  C43
CONECT      C43    3 S42  C48  C44
CONECT      C48    3 C43  C47  H48
CONECT      C47    3 C48  C46  H47
CONECT      C46    3 C47  C45  H46
CONECT      C45    3 C46  C44  H45
CONECT      C44    3 C43  C45  H44
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  N39 H381 H382
CONECT      N39    3 C38  C40  C39
CONECT      C40    4 N39 H401 H402 H403
CONECT      C39    4 N39 H391 H392 H393
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C34    3 C33  C29  H34
CONECT      C29    3 C30  C34  S28
CONECT      S28    4 C29  O28  O29  N27
CONECT      O28    1 S28
CONECT      O29    1 S28
CONECT      N27    3 S28  C26 HN27
CONECT      C26    3 N27  O26  C23
CONECT      O26    1 C26
CONECT      C23    3 C26  C22  C24
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C20  H25
CONECT      C20    3 C21  C25  N17
CONECT      N17    3 C20  C16  C18
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C16  N14 H151 H152
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  N14 H191 H192
CONECT      N14    3 C15  C19  C13
CONECT      C13    4 N14  C12 H131 H132
CONECT      C12    3 C13  C11  C7
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C12  C8   C4
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   CL1
CONECT      CL1    1 C1
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H48    1 C48
CONECT      H47    1 C47
CONECT      H46    1 C46
CONECT      H45    1 C45
CONECT      H44    1 C44
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT     HN27    1 N27
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    N3C            101
HETSYN     N3C ABT-737
HETNAM     N3C 4-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL}-N-
HETNAM   2 N3C {[4-({(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]PROP
HETNAM   3 N3C YL}AMINO)-3-NITROPHENYL]SULFONYL}BENZAMIDE
FORMUL      N3C    C42 H45 Cl1 N6 O5 S2

RESIDUE   N3E     46
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  N7   H3'
CONECT      N7     3 C3'  C13  C8
CONECT      C13    4 N7   C12 H131 H132
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C12  C11  H10
CONECT      C12    4 C13  C10 H121 H122
CONECT      C11    3 C10  O13  O12
CONECT      O13    2 C11  H13
CONECT      O12    1 C11
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT      H13    1 O13
END   
HET    N3E             46
HETSYN     N3E 3-N-PIPERIDINE-4-CARBOXYL-3-DEOXY-ARA-URIDINE
HETNAM     N3E 1-[3-(4-CARBOXYPIPERIDIN-1-YL)-3-DEOXY-BETA-D-ARABINOFU
HETNAM   2 N3E RANOSYL]PYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      N3E    C15 H21 N3 O7

RESIDUE   N3P     38
CONECT      CAF    3 CAG  CAL  HAF
CONECT      CAG    3 CAF  CAM  HAG
CONECT      CAH    3 CAJ  CAS  HAH
CONECT      CAI    3 CAK  CAS  HAI
CONECT      CAJ    3 CAH  CAT  HAJ
CONECT      CAK    3 CAI  CAT  HAK
CONECT      CAL    3 CAF  CAW  HAL
CONECT      CAM    3 CAG  CAX  HAM
CONECT      CAN    3 CAU  CAW  HAN
CONECT      CAO    3 CAV  CAX  HAO
CONECT      CAR    3 CAV  NAP  OAA
CONECT      CAS    3 CAH  CAI  CLA
CONECT      CAT    3 CAJ  CAK  NAP
CONECT      CAU    3 CAN  CAV  OAQ
CONECT      CAV    3 CAO  CAR  CAU
CONECT      CAW    3 CAL  CAN  CAX
CONECT      CAX    3 CAM  CAO  CAW
CONECT      NAP    3 CAR  CAT HNAP
CONECT      OAA    1 CAR
CONECT      OAB    1 PAY
CONECT      OAC    2 PAY HOAC
CONECT      OAD    2 PAY HOAD
CONECT      OAQ    2 CAU  PAY
CONECT      CLA    1 CAS
CONECT      PAY    4 OAB  OAC  OAD  OAQ
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HNAP    1 NAP
xxCONECT     HOAC    1 OAC
xxCONECT     HOAD    1 OAD
END   
HET    N3P             38
HETNAM     N3P N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOX
HETNAM   2 N3P AMIDE
FORMUL      N3P    C17 H13 Cl1 N1 O5 P1

RESIDUE   N3T     45
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  C3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  N4'  C5'
CONECT      N4'    3 C4' HN41 HN42
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C2   C4
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    1 PB
CONECT      O3B    2 PB  HOB3
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3'    1 C3'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H2     1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT     HOA2    1 O2A
xxCONECT     HOB3    1 O3B
END   
HET    N3T             45
HETNAM     N3T 3'-DEAZO-THIAMIN DIPHOSPHATE
FORMUL      N3T    C13 H19 N3 O7 P2 S1

RESIDUE   N41     49
CONECT      C2     3 N1   N3   N2
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N25    3 C23 H251 H252
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      C23    3 C20  N25  O24
CONECT      C8     3 N7   N9   H8
CONECT      O24    1 C23
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H9     1 N9
CONECT      H2     1 N2
CONECT      H18    1 C18
CONECT      H8     1 C8
END   
HET    N41             49
HETNAM     N41 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE
FORMUL      N41    C19 H22 N6 O2

RESIDUE   N4B     24
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3' H4'1 H4'2 H4'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
END   
HET    N4B             24
HETNAM     N4B N-BUTYLBENZENE
FORMUL      N4B    C10 H14

RESIDUE   N4T     46
CONECT      C1     3 C2   C6   F41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   F40
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  C14
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C8
CONECT      C13    4 N12  C14  C17  H13
CONECT      C14    3 C10  C13  H14
CONECT      C17    3 C13  C19  C23
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      C8     3 N12  C7   O2
CONECT      C7     4 C8   C35  N1   H7
CONECT      C35    4 C7   C15  C12  H35
CONECT      F40    1 C4
CONECT      F41    1 C1
CONECT      O2     1 C8
CONECT      C15    4 C35  C12 H151 H152
CONECT      N1     3 C7  HN11 HN12
CONECT      C12    4 C35  C15 H121 H122
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H7     1 C7
CONECT      H35    1 C35
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    N4T             46
HETNAM     N4T (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHE
HETNAM   2 N4T NYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE
FORMUL      N4T    C21 H20 F2 N2 O1

RESIDUE   N5A     40
CONECT      N53    3 C52 H531 H532
CONECT      C52    4 N53  C51 H521 H522
CONECT      C51    4 C52  N5' H511 H512
CONECT      N5'    3 C51  C5' HN5'
CONECT      C5'    3 N5'  O5'  C4'
CONECT      O5'    1 C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     H531    1 N53
CONECT     H532    1 N53
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     HN5'    1 N5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    N5A             40
HETSYN     N5A (2S,3S,4R,5R)-N-(2-AMINOETHYL)-5-(6-AMINO-9H-PURIN-9-YL
HETSYN   2 N5A )-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE
HETNAM     N5A 5'-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE
FORMUL      N5A    C12 H17 N7 O4

RESIDUE   N5B     30
CONECT      C1     3 C2   C3   N4
CONECT      C2     4 C1   C5   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      N4     2 C1   N8
CONECT      C5     4 C2   C6  H5C1 H5C2
CONECT      C6     4 C2   C5  H6C1 H6C2
CONECT      C7     3 C3   N8   N9
CONECT      N8     3 N4   C7   H8
CONECT      N9     3 C7   C10  H9
CONECT      C10    3 N9   C11  O12
CONECT      C11    3 C10  C13  C14
CONECT      O12    1 C10
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C11  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C15  C16  H17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H8     1 N8
CONECT      H9     1 N9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    N5B             30
HETNAM     N5B N-(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)BENZAMIDE
FORMUL      N5B    C13 H13 N3 O1

RESIDUE   N5O     39
CONECT      O53    2 C52 HO53
CONECT      C52    4 O53  C51 H521 H522
CONECT      C51    4 C52  N5' H511 H512
CONECT      N5'    3 C51  C5' HN5'
CONECT      C5'    3 N5'  O5'  C4'
CONECT      O5'    1 C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     HO53    1 O53
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     HN5'    1 N5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    N5O             39
HETSYN     N5O (2S,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-N
HETSYN   2 N5O -(2-HYDROXYETHYL)TETRAHYDROFURAN-2-CARBOXAMIDE
HETNAM     N5O 5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE
FORMUL      N5O    C12 H16 N6 O5

RESIDUE   N5T     42
CONECT      C1     3 C2   C6   F41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   F40
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  C14
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C29
CONECT      C13    4 N12  C14  C17  H13
CONECT      C14    3 C10  C13  H14
CONECT      C17    3 C13  C19  C23
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      C29    3 N12  N30  O39
CONECT      N30    3 C29  C31  C35
CONECT      C31    4 N30 H311 H312 H313
CONECT      C35    4 N30 H351 H352 H353
CONECT      O39    1 C29
CONECT      F40    1 C4
CONECT      F41    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    N5T             42
HETNAM     N5T (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-D
HETNAM   2 N5T IHYDRO-1H-PYRROLE-1-CARBOXAMIDE
FORMUL      N5T    C19 H18 F2 N2 O1

RESIDUE   N69     44
CONECT      N2     3 C2  H2N1 H2N2
CONECT      C2     3 N2   N1   N3
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      N9     3 C4   C8   H9
CONECT      C8     3 N9   C17  N7
CONECT      C17    4 C8   C19  C18  H17
CONECT      C19    4 C17 H191 H192 H193
CONECT      C18    4 C17 H181 H182 H183
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   C10
CONECT      C10    4 O6   C11 H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H9     1 N9
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    N69             44
HETSYN     N69 INHIBITOR OF CDK2
HETNAM     N69 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE
FORMUL      N69    C15 H23 N5 O1

RESIDUE   N6G     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    N6G             39
HETNAM     N6G ((2R,3S,4R,5S)-5-(2,6-DIAMINO-9H-PURIN-9-YL)-3,4-DIHYDR
HETNAM   2 N6G OXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      N6G    C10 H15 N6 O7 P1

RESIDUE   N76     50
CONECT      C2     3 N2   N1   N3
CONECT      C8     3 N7   N9   H8
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  S23
CONECT      N2     3 C2   C22 HN21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 N2   C21  C17
CONECT      N26    3 S23 H261 H262
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C8   C5
CONECT      N9     3 C8   C4   HN9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      C17    3 C22  C18  H17
CONECT      C18    3 C19  C17  H18
CONECT      S23    4 C20  N26  O24  O25
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT     HN21    1 N2
CONECT      H21    1 C21
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      HN9    1 N9
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    N76             50
HETNAM     N76 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFO
HETNAM   2 N76 NAMIDE
FORMUL      N76    C18 H22 N6 O3 S1

RESIDUE   N7P     22
CONECT      O10    2 C1   H10
CONECT      C1     3 O10  O11  C2
CONECT      O11    1 C1
CONECT      C2     4 C1   N6   C3   H2
CONECT      N6     3 C2   C7   C5
CONECT      C7     3 N6   O9   C8
CONECT      O9     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C5     4 N6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C2   C4   H31  H32
CONECT      H10    1 O10
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    N7P             22
HETSYN     N7P N-ACETYLPROLINE
HETNAM     N7P 1-ACETYL-D-PROLINE
FORMUL      N7P    C7 H11 N1 O3

RESIDUE   N8E     62
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  O09 H081 H082
CONECT      O09    2 C08  C10
CONECT      C10    4 O09  C11 H101 H102
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  O21 H201 H202
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22  O24 H231 H232
CONECT      O24    2 C23  H24
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
END   
HET    N8E             62
HETSYN     N8E N-OCTYLPENTAOXYETHYLENE; PENTAETHYLENE GLYCOL MONOOCTYL
HETSYN   2 N8E  ETHER; OCTYLPENTAGLYCOL N-OCTYLPENTAOXYETHYLENE
HETNAM     N8E 3,6,9,12,15-PENTAOXATRICOSAN-1-OL
FORMUL      N8E    C18 H38 O6

RESIDUE   N8T     79
CONECT      CBD    4 CBE  CBC HBD1 HBD2
CONECT      CBE    4 CBD  CAQ HBE1 HBE2
CONECT      CAQ    4 CBE  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAO HAP1 HAP2
CONECT      CAO    3 CAP  CBC  CAN
CONECT      CBC    3 CBD  CAO  NBB
CONECT      NBB    2 CBC  CBA
CONECT      CBA    3 NBB  CAZ  CAM
CONECT      CAZ    3 CBA  CAY  HAZ
CONECT      CAY    3 CAZ  CAK  HAY
CONECT      CAK    3 CAY  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CBA  CAL  CAN
CONECT      CAN    3 CAO  CAM  NAA
CONECT      NAA    3 CAN  CAB  HAA
CONECT      CAB    4 NAA  CAC HAB1 HAB2
CONECT      CAC    4 CAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  SAJ HAI1 HAI2
CONECT      SAJ    2 CAI  CAU
CONECT      CAU    3 SAJ  CAV  CAT
CONECT      CAV    3 CAU  CAW  CBJ
CONECT      CAW    4 CAV  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CBL HAX1 HAX2
CONECT      CBL    4 CAX  CBK HBL1 HBL2
CONECT      CBK    4 CBL  CBJ HBK1 HBK2
CONECT      CBJ    3 CAV  CBK  NBI
CONECT      NBI    2 CBJ  CBH
CONECT      CBH    3 NBI  CAT  CBG
CONECT      CAT    3 CAU  CBH  CAS
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CBF  HAR
CONECT      CBF    3 CAR  CBG  HBF
CONECT      CBG    3 CBH  CBF  HBG
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAA    1 NAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
END   
HET    N8T             79
HETSYN     N8T N-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)-8-[(1,2,3,4-TETRAHYD
HETSYN   2 N8T ROACRIDIN-9-YL)THIO]-O CTAN-1-AMINE
HETNAM     N8T N-[8-(1,2,3,4-TETRAHYDROACRIDIN-9-YLTHIO)OCTYL]-1,2,3,4
HETNAM   2 N8T -TETRAHYDROACRIDIN-9-AMINE
FORMUL      N8T    C34 H41 N3 S1

RESIDUE   N9H     52
CONECT      C1     3 C2   C6   F41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   F40
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   N1   C14
CONECT      N1     2 C10  N12
CONECT      N12    3 N1   C13  C29
CONECT      C13    4 N12  C14  C17  C7
CONECT      C14    4 C10  C13 H141 H142
CONECT      C17    3 C13  C19  C23
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      C29    3 N12  N30  O39
CONECT      N30    3 C29  C31 HN30
CONECT      C31    4 N30  C9  H311 H312
CONECT      O39    1 C29
CONECT      F40    1 C4
CONECT      F41    1 C1
CONECT      C7     4 C13  C8   H71  H72
CONECT      C8     4 C7   C11  H81  H82
CONECT      C9     4 C31  H91  H92  H93
CONECT      C11    4 C8   N2  H111 H112
CONECT      N2     3 C11 HN21 HN22
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN30    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    N9H             52
HETNAM     N9H (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5
HETNAM   2 N9H -PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE
FORMUL      N9H    C21 H24 F2 N4 O1

RESIDUE    NA      1
END   
HET    NA               1
HETNAM     NA  SODIUM ION
FORMUL      NA     Na1 1+

RESIDUE   NA1     33
CONECT      C1     4 C2   O1   O5  H1C1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      N2     3 C2   C7   HA
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   C9
CONECT      C9     4 O6  H9C1 H9C2 H9C3
CONECT      O7     1 C7
CONECT     H1C1    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      HA     1 N2
CONECT      HO1    1 O1
CONECT      HB     1 O3
CONECT      HC     1 O4
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
END   
HET    NA1             33
HETSYN     NA1 2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-ALPHA-D-ALLOPYRANOSE
HETNAM     NA1 METHYL N-ACETYL ALLOSAMINE
FORMUL      NA1    C9 H17 N1 O6

RESIDUE   NA2      7
CONECT      NA     2 O1   O2
CONECT      O1     3 NA  HO11 HO12
CONECT      O2     3 NA  HO21 HO22
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
END   
HET    NA2              7
HETNAM     NA2 SODIUM ION, 2 WATER COORDINATED
FORMUL      NA2    H4 Na1 O2 1-

RESIDUE   NA3     26
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   BR1
CONECT      C9     3 C8   N2   H9
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   C6   H10
CONECT      C6     3 C7   C10  C5
CONECT      BR1    1 C8
CONECT      C5     3 C6   O4   N1
CONECT      O4     1 C5
CONECT      N1     3 C5   C3   HN1
CONECT      C3     4 N1   C2   C4   H3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C4     3 C3   O3   H4
CONECT      O3     1 C4
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   HO2
CONECT      O1     1 C1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      HO2    1 O2
END   
HET    NA3             26
HETNAM     NA3 (3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTA
HETNAM   2 NA3 NOIC ACID
FORMUL      NA3    C10 H9 Br1 N2 O4

RESIDUE   NA4     39
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   N2   H9
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   C6   H10
CONECT      C6     3 C7   C10  C5
CONECT      C5     3 C6   O4   N1
CONECT      O4     1 C5
CONECT      N1     3 C5   C3   HN1
CONECT      C3     4 N1   C2   C4   H3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C4     3 C3   O3   H4
CONECT      O3     1 C4
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   HO1
CONECT      C15    3 C16  C14  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C8   C16  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  C17
CONECT      C17    3 C14  O5   O6
CONECT      O5     2 C17  HO5
CONECT      O6     1 C17
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HO5    1 O5
END   
HET    NA4             39
HETNAM     NA4 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-
HETNAM   2 NA4 BENZOIC ACID
FORMUL      NA4    C17 H14 N2 O6

RESIDUE   NA5     16
CONECT      O1     3 NA  HO11 HO12
CONECT      O2     3 NA  HO21 HO22
CONECT      O3     3 NA  HO31 HO32
CONECT      O4     3 NA  HO41 HO42
CONECT      O5     3 NA  HO51 HO52
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
END   
HET    NA5             16
HETNAM     NA5 SODIUM ION, 5 WATERS COORDINATED
FORMUL      NA5    H10 Na1 O5 4-

RESIDUE   NA6     19
CONECT      O1     3 NA  HO11 HO12
CONECT      O2     3 NA  HO21 HO22
CONECT      O3     3 NA  HO31 HO32
CONECT      O4     3 NA  HO41 HO42
CONECT      O5     3 NA  HO51 HO52
CONECT      O6     3 NA  HO61 HO62
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
END   
HET    NA6             19
HETNAM     NA6 SODIUM ION, 6 WATERS COORDINATED
FORMUL      NA6    H12 Na1 O6 5-

RESIDUE   NA7     63
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    2 PA  HAO1
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4B  C3B HC4'
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B HC3'
CONECT      O3B    2 C3B HO3'
CONECT      C2B    4 C3B  O2B  C1B HC2'
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A HC1'
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  HC8
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  HC2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN  HNO2
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51' H52'
CONECT      C4D    4 C5D  O4D  C3D HN4'
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D HN3'
CONECT      O3D    2 C3D HN5'
CONECT      C2D    4 C3D  O2D  C1D HN6'
CONECT      O2D    2 C2D HN7'
CONECT      C1D    4 O4D  C2D H1'1 H1'2
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    2 P2B HOP1
CONECT      O2X    2 P2B HOP2
CONECT      O3X    1 P2B
xxCONECT     HAO1    1 O1A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT     HC4'    1 C4B
CONECT     HC3'    1 C3B
CONECT     HO3'    1 O3B
CONECT     HC2'    1 C2B
CONECT     HC1'    1 C1B
CONECT      HC8    1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      HC2    1 C2A
xxCONECT     HNO2    1 O2N
CONECT     H51'    1 C5D
CONECT     H52'    1 C5D
CONECT     HN4'    1 C4D
CONECT     HN3'    1 C3D
CONECT     HN5'    1 O3D
CONECT     HN6'    1 C2D
CONECT     HN7'    1 O2D
CONECT     H1'1    1 C1D
CONECT     H1'2    1 C1D
xxCONECT     HOP1    1 O1X
xxCONECT     HOP2    1 O2X
END   
HET    NA7             63
HETNAM     NA7 [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(P
HETNAM   2 NA7 HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4
HETNAM   3 NA7 -DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOS
HETNAM   4 NA7 PHATE
FORMUL      NA7    C15 H24 N5 O16 P3

RESIDUE   NA9     66
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   C8
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   N11  H71  H72
CONECT      C8     3 C2   N9   N10
CONECT      N9     3 C8  HN91 HN92
CONECT      N10    2 C8  HN10
CONECT      N11    3 C7   C12 HN11
CONECT      C12    3 N11  C13  O14
CONECT      C13    4 C12  C15  N17  H13
CONECT      O14    1 C12
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N17 H161 H162 H163
CONECT      N17    3 C13  C16  C18
CONECT      C18    3 N17  C19  O20
CONECT      C19    4 C18  N21  C26  H19
CONECT      O20    1 C18
CONECT      N21    3 C19  C22 HN21
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    3 C22  O24  O25
CONECT      O24    2 C23 HO24
CONECT      O25    1 C23
CONECT      C26    4 C19  C27 H261 H262
CONECT      C27    4 C26  C28  C32  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C27  C31 H321 H322
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN10    1 N10
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H19    1 C19
CONECT     HN21    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
xxCONECT     HO24    1 O24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
END   
HET    NA9             66
HETSYN     NA9 2-((R)-1-(((S)-1-((6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLAM
HETSYN   2 NA9 INO)-1-OXOPROPAN-2-YL)(METHYL)AMINO)-3-CYCLOHEXYL-1-OXO
HETSYN   3 NA9 PROPAN-2-YLAMINO)ACETIC ACID
HETNAM     NA9 N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-[AMINO(IM
HETNAM   2 NA9 INO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L-ALANINAMI
HETNAM   3 NA9 DE
FORMUL      NA9    C22 H34 N6 O4

RESIDUE   NAA     30
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NAA             30
HETNAM     NAA N-ACETYL-D-ALLOSAMINE
FORMUL      NAA    C8 H15 N1 O6

RESIDUE   NAB     34
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C2'  C8A  N1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C4A  O4'
CONECT      C4A    3 C4'  C5'  C8A
CONECT      C5'    3 C4A  C6'  H5'
CONECT      C6'    3 C5'  C7'  H6'
CONECT      C7'    3 C6'  C8'  H7'
CONECT      C8'    3 C7'  C8A  H8'
CONECT      C8A    3 C1'  C4A  C8'
CONECT      C      3 C2   O    OXT
CONECT      N1     2 C1   N1'
CONECT      N1'    2 C1'  N1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O4'    2 C4' HO4'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H8'    1 C8'
CONECT      HXT    1 OXT
CONECT     HO4'    1 O4'
END   
HET    NAB             34
HETNAM     NAB 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID
FORMUL      NAB    C17 H12 N2 O3

RESIDUE   NAC     72
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  C8N
CONECT      O7N    1 C7N
CONECT      C8N    4 C7N H81N H82N H83N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H81N    1 C8N
CONECT     H82N    1 C8N
CONECT     H83N    1 C8N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    NAC             72
HETNAM     NAC 3-ACETYL PYRIDINE ADENINE DINUCLEOTIDE
FORMUL      NAC    C22 H28 N6 O14 P2

RESIDUE   NAD     71
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    NAD             71
HETNAM     NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      NAD    C21 H27 N7 O14 P2

RESIDUE   NAE     79
CONECT      PA     4 O1A  O2A  O5'  OPP
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      OPP    2 PA   PN
CONECT      PN     4 OPP  O1N  O2N  O5B
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5B    2 PN   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HOA3
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HOB2
CONECT      C1B    4 O4B  C2B  N1N  H1B
CONECT      N1N    3 C1B  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C4N    3 C3N  C5N  C4P
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      C4P    4 C4N  C3P H4P1 H4P2
CONECT      C3P    3 C4P  OP   C2P
CONECT      OP     1 C3P
CONECT      C2P    4 C3P H2P1 H2P2 H2P3
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HOA3    1 O3B
CONECT      H2B    1 C2B
CONECT     HOB2    1 O2B
CONECT      H1B    1 C1B
CONECT      H2N    1 C2N
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT     H4P1    1 C4P
CONECT     H4P2    1 C4P
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H2P3    1 C2P
END   
HET    NAE             79
HETNAM     NAE NICOTINAMIDE ADENINE DINUCLEOTIDE ACETONE ADDUCT
FORMUL      NAE    C24 H31 N7 O15 P2

RESIDUE   NAF     32
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C1'
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C3   O1'  O2'  C2'
CONECT      O1'    2 C1'  HO1
CONECT      O2'    2 C1'  HO2
CONECT      C2'    4 C1'  F1'  F2'  F3'
CONECT      F1'    1 C2'
CONECT      F2'    1 C2'
CONECT      F3'    1 C2'
CONECT      N1     4 C1   CM1  CM2  CM3
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      CM2    4 N1  HM21 HM22 HM23
CONECT      CM3    4 N1  HM31 HM32 HM33
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1'
CONECT      HO2    1 O2'
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    NAF             32
HETNAM     NAF M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRIFLUORO-1,1-DIHYDROX
HETNAM   2 NAF YETHYLBENZENE
FORMUL      NAF    C11 H15 F3 N1 O2 1+

RESIDUE   NAG     30
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NAG             30
HETSYN     NAG NAG
HETNAM     NAG N-ACETYL-D-GLUCOSAMINE
FORMUL      NAG    C8 H15 N1 O6

RESIDUE   NAH     71
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    NAH             71
HETNAM     NAH NICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      NAH    C21 H27 N7 O14 P2

RESIDUE   NAI     73
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    2 PN  HO1N
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    4 C3N  C5N  H4N H42N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
xxCONECT     HO1N    1 O1N
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT     H42N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    NAI             73
HETSYN     NAI NADH
HETNAM     NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
FORMUL      NAI    C21 H29 N7 O14 P2

RESIDUE   NAJ     71
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    3 C6A  C2A  H1A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H1A    1 N1A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    NAJ             71
HETNAM     NAJ NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM)
FORMUL      NAJ    C21 H27 N7 O14 P2

RESIDUE   NAK     11
CONECT      OAC    1 CAF
CONECT      CAF    3 OAC  OAD  CAG
CONECT      OAD    1 CAF
CONECT      CAG    3 CAF  CAE  NAB
CONECT      CAE    4 CAG HAE1 HAE2 HAE3
CONECT      NAB    3 CAG HAB1 HAB2
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    NAK             11
HETSYN     NAK 2-IMINIOPROPANOATE
HETNAM     NAK AMINO-ACRYLATE
FORMUL      NAK    C3 H5 N1 O2

RESIDUE   NAL     29
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      C9     4 C2   C10  H91  H92
CONECT      C10    4 C9   C11  N    H10
CONECT      C11    3 C10  O1   O2
CONECT      N      3 C10  HN1  HN2
CONECT      O1     1 C11
CONECT      O2     2 C11  HO2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO2    1 O2
END   
HET    NAL             29
HETNAM     NAL BETA-(2-NAPHTHYL)-ALANINE
FORMUL      NAL    C13 H13 N1 O2

RESIDUE   NAM     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    NXT
CONECT      O      1 C
CONECT      NXT    3 C   HNX1 HNX2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CE2    3 CZ1  CH1  CD2
CONECT      CH1    3 CE2  CP   HH1
CONECT      CP     3 CH1  CH2  HP
CONECT      CH2    3 CP   CZ2  HH2
CONECT      CZ2    3 CH2  CD2  HZ2
CONECT      CD2    3 CG   CE2  CZ2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HNX1    1 NXT
CONECT     HNX2    1 NXT
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ1    1 CZ1
CONECT      HH1    1 CH1
CONECT      HP     1 CP
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
END   
HET    NAM             30
HETNAM     NAM NAM NAPTHYLAMINOALANINE
FORMUL      NAM    C13 H14 N2 O1

RESIDUE   NAN     40
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    NAN             40
HETNAM     NAN 5-N-ACETYL-ALPHA-D-NEURAMINIC ACID
FORMUL      NAN    C11 H19 N1 O9

RESIDUE   NAO      4
CONECT      NA     1 O1
CONECT      O1     3 NA  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    NAO              4
HETNAM     NAO SODIUM ION, 1 WATER COORDINATED
FORMUL      NAO    H2 Na1 O1

RESIDUE   NAP     76
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B HOP2
CONECT      O3X    2 P2B HOP3
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
xxCONECT     HOP2    1 O2X
xxCONECT     HOP3    1 O3X
END   
HET    NAP             76
HETSYN     NAP 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
HETNAM     NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
FORMUL      NAP    C21 H28 N7 O17 P3

RESIDUE   NAQ     85
CONECT      PA     4 O1A  O2A  O5'  OPP
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      OPP    2 PA   PN
CONECT      PN     4 OPP  O1N  O2N  O5B
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5B    2 PN   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HOA3
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HOB2
CONECT      C1B    4 O4B  C2B  N1N  H1B
CONECT      N1N    3 C1B  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C4N    3 C3N  C5N  C4P
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      C5P    4 C4P H5P1 H5P2 H5P3
CONECT      C4P    4 C4N  C5P  C3P  H4P
CONECT      C3P    3 C4P  OP   C2P
CONECT      OP     1 C3P
CONECT      C2P    4 C3P  C1P H2P1 H2P2
CONECT      C1P    4 C2P H1P1 H1P2 H1P3
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HOA3    1 O3B
CONECT      H2B    1 C2B
CONECT     HOB2    1 O2B
CONECT      H1B    1 C1B
CONECT      H2N    1 C2N
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT     H5P1    1 C5P
CONECT     H5P2    1 C5P
CONECT     H5P3    1 C5P
CONECT      H4P    1 C4P
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT     H1P3    1 C1P
END   
HET    NAQ             85
HETNAM     NAQ NICOTINAMIDE ADENINE DINUCLEOTIDE 3-PENTANONE ADDUCT
FORMUL      NAQ    C26 H35 N7 O15 P2

RESIDUE   NAR     32
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   O4
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   O5
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   O1
CONECT      C7     3 C5   C8   O2
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O1   C10  H9
CONECT      O1     2 C6   C9
CONECT      O2     1 C7
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14  O3
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C10  C14 H151
CONECT      O3     2 C13  HO3
CONECT      O4     2 C2   H41
CONECT      O5     2 C4   H51
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT      HO3    1 O3
CONECT      H41    1 O4
CONECT      H51    1 O5
END   
HET    NAR             32
HETNAM     NAR NARINGENIN
FORMUL      NAR    C15 H12 O5

RESIDUE   NAS     22
CONECT      S      4 O1S  O2S  O3S  C2
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      C1     3 C2   C9   H1
CONECT      C2     3 S    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT     HOS3    1 O3S
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    NAS             22
HETNAM     NAS 2-NAPHTHALENESULFONIC ACID
FORMUL      NAS    C10 H8 O3 S1

RESIDUE   NAT     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   N8   C12  H7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   N10  S20
CONECT      N10    3 C9   C11 HN10
CONECT      C11    3 N10  C12  C18
CONECT      C12    3 C7   C11  C14
CONECT      O13    2 C4  HO13
CONECT      C14    3 C12  O15  O19
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C11 H181 H182 H183
CONECT      O19    1 C14
CONECT      S20    1 C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT     HN10    1 N10
CONECT     HO13    1 O13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    NAT             36
HETSYN     NAT MONASTROL
HETNAM     NAT ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TET
HETNAM   2 NAT RAHYDROPYRIMIDINE-5-CARBOXYLATE
FORMUL      NAT    C14 H16 N2 O3 S1

RESIDUE   NAU     42
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5   O4A  O4B
CONECT      C5     4 C4   N2   C6   HC5
CONECT      N2     3 C5   C10  HN2
CONECT      C10    3 N2   C11  O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      O10    1 C10
CONECT      O6     2 C6   HO6
CONECT      C6     4 C5   O6   C7   HC6
CONECT      C7     4 C6   O7   C8   HC7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   HC8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9  HC91 HC92
CONECT      O9     2 C9   HO9
CONECT      O4A    2 C4  HO4A
CONECT      O4B    2 C4  HO4B
CONECT     HO1B    1 O1B
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC5    1 C5
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO6    1 O6
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HO7    1 O7
CONECT      HC8    1 C8
CONECT      HO8    1 O8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HO9    1 O9
CONECT     HO4A    1 O4A
CONECT     HO4B    1 O4B
END   
HET    NAU             42
HETNAM     NAU 4,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDONONANOIC ACI
HETNAM   2 NAU D
FORMUL      NAU    C11 H21 N1 O9

RESIDUE   NAV     39
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1  HO1A
CONECT      O1B    1 C1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     3 C3   C5   O4
CONECT      C5     4 C4   N2   C6   HC5
CONECT      N2     3 C5   C10  HN2
CONECT      C10    3 N2   C11  O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      O10    1 C10
CONECT      O6     2 C6   HO6
CONECT      C6     4 C5   O6   C7   HC6
CONECT      C7     4 C6   O7   C8   HC7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   HC8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9  HC91 HC92
CONECT      O9     2 C9   HO9
CONECT      O4     1 C4
CONECT     HO1A    1 O1A
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC5    1 C5
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO6    1 O6
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HO7    1 O7
CONECT      HC8    1 C8
CONECT      HO8    1 O8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HO9    1 O9
END   
HET    NAV             39
HETNAM     NAV 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-4-OXONONANOIC 
HETNAM   2 NAV ACID
FORMUL      NAV    C11 H19 N1 O8

RESIDUE   NAW     10
CONECT      NA     3 O1   O2   O3
CONECT      O1     3 NA  HO11 HO12
CONECT      O2     3 NA  HO21 HO22
CONECT      O3     3 NA  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    NAW             10
HETNAM     NAW SODIUM ION, 3 WATERS COORDINATED
FORMUL      NAW    H6 Na1 O3 2-

RESIDUE   NAX     76
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN  HNO2
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    4 C3N  C5N H41N H42N
CONECT      C5N    4 C4N  C6N H51N H52N
CONECT      C6N    4 N1N  C5N  O6N  H6N
CONECT      O6N    2 C6N HO6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
xxCONECT     HNO2    1 O2N
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT     H41N    1 C4N
CONECT     H42N    1 C4N
CONECT     H51N    1 C5N
CONECT     H52N    1 C5N
CONECT      H6N    1 C6N
CONECT     HO6N    1 O6N
END   
HET    NAX             76
HETNAM     NAX BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE DI
HETNAM   2 NAX NUCLEOTIDE
FORMUL      NAX    C21 H31 N7 O15 P2

RESIDUE   NAY     39
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1  HO1A
CONECT      O1B    1 C1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   N    C6   HC5
CONECT      N      3 C5   C10  HN
CONECT      C10    3 N    C11  O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      O10    1 C10
CONECT      O6     2 C6   HO6
CONECT      C6     4 C5   O6   C7   HC6
CONECT      C7     4 C6   O7   C8   HC7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   HC8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9  HC91 HC92
CONECT      O9     2 C9   HO9
CONECT     HO1A    1 O1A
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HN     1 N
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO6    1 O6
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HO7    1 O7
CONECT      HC8    1 C8
CONECT      HO8    1 O8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HO9    1 O9
END   
HET    NAY             39
HETNAM     NAY 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-2-OXONONANOIC 
HETNAM   2 NAY ACID
FORMUL      NAY    C11 H19 N1 O8

RESIDUE   NAZ     59
CONECT      C1     4 N23  C32  H36  H37
CONECT      O2     1 C22
CONECT      C3     4 N4   C21  H38  H39
CONECT      N4     3 C3   C5   H40
CONECT      C5     4 N4   C6   H41  H42
CONECT      C6     4 C5   C7   H43  H44
CONECT      C7     3 C6   N18  O20
CONECT      C8     3 C9   N10  N18
CONECT      C9     3 C8   C11  H45
CONECT      N10    2 C8   C12
CONECT      C11    3 C9   C13  H46
CONECT      C12    3 N10  C13  N17
CONECT      C13    3 C11  C12  C15
CONECT      C14    3 C15  C16  H47
CONECT      C15    3 C13  C14  H48
CONECT      C16    3 C14  N17  C19
CONECT      N17    2 C12  C16
CONECT      N18    3 C7   C8   H49
CONECT      C19    4 C16  H50  H51  H52
CONECT      O20    1 C7
CONECT      C21    4 C3   C22  H53  H54
CONECT      C22    3 O2   C21  N23
CONECT      N23    3 C1   C22  H55
CONECT      C24    3 C25  N26  O34
CONECT      C25    3 C24  C27  H56
CONECT      N26    3 C24  C28  H35
CONECT      C27    3 C25  C29  H57
CONECT      C28    3 N26  C29  N33
CONECT      C29    3 C27  C28  C31
CONECT      C30    3 C31  C32  H58
CONECT      C31    3 C29  C30  H59
CONECT      C32    3 C1   C30  N33
CONECT      N33    2 C28  C32
CONECT      O34    1 C24
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C3
CONECT      H39    1 C3
CONECT      H40    1 N4
CONECT      H41    1 C5
CONECT      H42    1 C5
CONECT      H43    1 C6
CONECT      H44    1 C6
CONECT      H45    1 C9
CONECT      H46    1 C11
CONECT      H47    1 C14
CONECT      H48    1 C15
CONECT      H49    1 N18
CONECT      H50    1 C19
CONECT      H51    1 C19
CONECT      H52    1 C19
CONECT      H53    1 C21
CONECT      H54    1 C21
CONECT      H55    1 N23
CONECT      H56    1 C25
CONECT      H35    1 N26
CONECT      H57    1 C27
CONECT      H58    1 C30
CONECT      H59    1 C31
END   
HET    NAZ             59
HETSYN     NAZ NAPHTYRIDINE-AZAQUINOLONE
HETNAM     NAZ N~3~-{3-[(7-METHYL-1,8-NAPHTHYRIDIN-2-YL)AMINO]-3-OXOPR
HETNAM   2 NAZ OPYL}-N~1~-[(7-OXO-7,8-DIHYDRO-1,8-NAPHTHYRIDIN-2-YL)ME
HETNAM   3 NAZ THYL]-BETA-ALANINAMIDE
FORMUL      NAZ    C24 H25 N7 O3

RESIDUE   NB1     33
CONECT      C1     4 C2   O5   S1   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N2   S1
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      CM     4 C9  HMC1 HMC2 HMC3
CONECT      N2     2 C2   C7
CONECT      O3     2 C3   HA
CONECT      O4     2 C4   HB
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      S1     2 C1   C7
CONECT      C9     4 C8   CM  H9C1 H9C2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 O3
CONECT      H5     1 C5
CONECT      HB     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
END   
HET    NB1             33
HETNAM     NB1 (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-
HETNAM   2 NB1 TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL
FORMUL      NB1    C10 H17 N1 O4 S1

RESIDUE   NBA     40
CONECT      O4     2 C4   HO4
CONECT      C4     4 O4   C5   O4L  HC4
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   N7  HC61 HC62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16 HN51
CONECT      C16    4 N15 H161 H162 H163
CONECT      O4L    2 C4  HOL4
CONECT      HO4    1 O4
CONECT      HC4    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HN7    1 N7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HN51    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     HOL4    1 O4L
END   
HET    NBA             40
HETNAM     NBA 3-[(3-{[3-(METHYLAMINO)PROPYL]AMINO}PROPYL)AMINO]PROPAN
HETNAM   2 NBA E-1,1-DIOL
FORMUL      NBA    C10 H25 N3 O2

RESIDUE   NBB     29
CONECT      O1S    1 S
CONECT      S      4 O1S  O2S  N10  C4
CONECT      O2S    1 S
CONECT      N10    3 S    C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C4     3 S    C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    NBB             29
HETNAM     NBB N-BUTYL-BENZENESULFONAMIDE
FORMUL      NBB    C10 H15 N1 O2 S1

RESIDUE   NBC     97
CONECT      P31    4 O33  O34  O23  O32
CONECT      O33    2 P31  H28
CONECT      O34    1 P31
CONECT      O23    2 P31  C19
CONECT      C19    4 O23  C18  H29  H30
CONECT      C18    4 C19  O22  C17  H36
CONECT      O22    2 C18  C15
CONECT      C15    4 O22  N9   C16  H37
CONECT      N9     3 C15  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H39
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H40  H41
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H38
CONECT      C16    4 C15  O20  C17  H34
CONECT      O20    2 C16  H35
CONECT      C17    4 C18  C16  O21  H31
CONECT      O21    2 C17  P39
CONECT      P39    4 O21  O40  O41  O42
CONECT      O40    1 P39
CONECT      O41    2 P39  H33
CONECT      O42    2 P39  H32
CONECT      O32    2 P31  P35
CONECT      P35    4 O32  O36  O37  O38
CONECT      O36    1 P35
CONECT      O37    2 P35  H27
CONECT      O38    2 P35  C46
CONECT      C46    4 O38  C45  H25  H26
CONECT      C45    4 C46  C53  C57  C44
CONECT      C53    4 C45  H22  H23  H24
CONECT      C57    4 C45  H19  H20  H21
CONECT      C44    4 C45  O52  C43  H18
CONECT      O52    2 C44  H17
CONECT      C43    3 C44  O51  N68
CONECT      O51    1 C43
CONECT      N68    3 C43  C62  H16
CONECT      C62    4 N68  C61  H14  H15
CONECT      C61    4 C62  C69  H12  H13
CONECT      C69    3 C61  O72  N71
CONECT      O72    1 C69
CONECT      N71    3 C69  C74  H11
CONECT      C74    4 N71  C73  H91  H10
CONECT      C73    4 C74  S81  H71  H81
CONECT      S81    2 C73  C1'
CONECT      C1'    3 S81  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    4 C1'  C3'  H51  H61
CONECT      C3'    4 C2'  C4' H31A H41A
CONECT      C4'    4 C3'  N5' H11A H21A
CONECT      N5'    3 C4'  O2'  O3'
CONECT      O2'    1 N5'
CONECT      O3'    1 N5'
xxCONECT      H28    1 O33
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H36    1 C18
CONECT      H37    1 C15
CONECT      H39    1 C2
CONECT      H40    1 N6
CONECT      H41    1 N6
CONECT      H38    1 C8
CONECT      H34    1 C16
CONECT      H35    1 O20
CONECT      H31    1 C17
xxCONECT      H33    1 O41
xxCONECT      H32    1 O42
xxCONECT      H27    1 O37
CONECT      H25    1 C46
CONECT      H26    1 C46
CONECT      H22    1 C53
CONECT      H23    1 C53
CONECT      H24    1 C53
CONECT      H19    1 C57
CONECT      H20    1 C57
CONECT      H21    1 C57
CONECT      H18    1 C44
CONECT      H17    1 O52
CONECT      H16    1 N68
CONECT      H14    1 C62
CONECT      H15    1 C62
CONECT      H12    1 C61
CONECT      H13    1 C61
CONECT      H11    1 N71
CONECT      H91    1 C74
CONECT      H10    1 C74
CONECT      H71    1 C73
CONECT      H81    1 C73
CONECT      H51    1 C2'
CONECT      H61    1 C2'
CONECT     H31A    1 C3'
CONECT     H41A    1 C3'
CONECT     H11A    1 C4'
CONECT     H21A    1 C4'
END   
HET    NBC             97
HETNAM     NBC S-4-NITROBUTYRYL-COA
FORMUL      NBC    C25 H41 N8 O19 P3 S1

RESIDUE   NBD     84
CONECT      PA     4 O11  O12  O5B  O3
CONECT      O11    1 PA
CONECT      O12    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  CB1  H6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O13  O14  O5D
CONECT      O13    1 PN
CONECT      O14    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      CB1    4 N6A  CB2 HB11 HB12
CONECT      CB2    3 CB1  CB3  CB7
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB7    3 CB2  CB6  HB7
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB6    3 CB7  CB5  HB6
CONECT      CB5    3 CB4  CB6  HB5
xxCONECT     HOA2    1 O12
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT      H6A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HB3    1 CB3
CONECT      HB7    1 CB7
CONECT      HB4    1 CB4
CONECT      HB6    1 CB6
CONECT      HB5    1 CB5
END   
HET    NBD             84
HETNAM     NBD N6-BENZYL-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      NBD    C28 H33 N7 O14 P2

RESIDUE   NBE     13
CONECT      C1     3 N    C2   C6
CONECT      N      2 C1   O
CONECT      O      1 N
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    NBE             13
HETNAM     NBE NITROSOBENZENE
FORMUL      NBE    C6 H5 N1 O1

RESIDUE   NBF     36
CONECT      C25    4 C24 H251 H252 H253
CONECT      C24    4 C25  O23 H241 H242
CONECT      O23    2 C24  C15
CONECT      C15    3 O23  C13  C21
CONECT      C13    3 C15  C11  C14
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      N10    3 C11  C7   H10
CONECT      C7     4 N10  B    H71  H72
CONECT      B      3 C7   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      C14    3 C13  C16  C17
CONECT      C16    3 C14  C18  C19
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C18  C22  H20
CONECT      C22    3 C20  C17  H22
CONECT      C17    3 C14  C22  H17
CONECT      C19    3 C16  C21  H19
CONECT      C21    3 C15  C19  H21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H10    1 N10
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    NBF             36
HETNAM     NBF [(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID
FORMUL      NBF    C14 H16 B1 N1 O4

RESIDUE   NBG     30
CONECT      C1     4 C2   N1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N1   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N1     3 C1   C7   HN1
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN1    1 N1
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NBG             30
HETNAM     NBG 1-N-ACETYL-BETA-D-GLUCOSAMINE
FORMUL      NBG    C8 H15 N1 O6

RESIDUE   NBL     52
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   N6   C17  H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C5   O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H19
CONECT      C20    4 N19  C21  C24  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  C25
CONECT      C24    4 C20  N23 H241 H242
CONECT      C25    2 N23  N26
CONECT      N26    1 C25
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
END   
HET    NBL             52
HETNAM     NBL N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-Y
HETNAM   2 NBL L]-L-LEUCINAMIDE
FORMUL      NBL    C19 H26 N4 O3

RESIDUE   NBN     15
CONECT      C      1 N
CONECT      N      2 C    C1
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    NBN             15
HETNAM     NBN N-BUTYL ISOCYANIDE
FORMUL      NBN    C5 H9 N1

RESIDUE   NBP     76
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  BR8  N7A
CONECT      BR8    1 C8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B HOP2
CONECT      O3X    2 P2B HOP3
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
xxCONECT     HOP2    1 O2X
xxCONECT     HOP3    1 O3X
END   
HET    NBP             76
HETNAM     NBP NICOTINAMIDE 8-BROMO-ADENINE DINUCLEOTIDE PHOSPHATE
FORMUL      NBP    C21 H27 Br1 N7 O17 P3

RESIDUE   NBQ     53
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CQ1  HB2  HB3
CONECT      CQ1    3 CB   CQ2  CQ6
CONECT      CQ2    3 CQ1  OQ2  CQ3
CONECT      OQ2    2 CQ2  HQ2
CONECT      CQ3    3 CQ2  CQ4  HQ3
CONECT      CQ4    3 CQ3  OQ4  CQ5
CONECT      OQ4    2 CQ4  HQ4
CONECT      CQ5    3 CQ4  CQ6  NQ5
CONECT      CQ6    3 CQ1  CQ5  HQ6
CONECT      NQ5    3 CQ5  CAD  HQ5
CONECT      CAD    3 NQ5  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  OAA  HAB
CONECT      OAA    1 CAB
CONECT      CAE    4 CAD  OAF HAE1 HAE2
CONECT      OAF    2 CAE  CAG
CONECT      CAG    3 OAF  CAP  CAH
CONECT      CAP    3 CAG  CAO  HAP
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAO  CAM  CAI
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAI    3 CAN  CAH  CAJ
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAM  CAK  HAL
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HQ2    1 OQ2
CONECT      HQ3    1 CQ3
CONECT      HQ4    1 OQ4
CONECT      HQ6    1 CQ6
CONECT      HQ5    1 NQ5
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HO     1 OXT
END   
HET    NBQ             53
HETNAM     NBQ 2-HYDROXY-5-({1-[(2-NAPHTHYLOXY)METHYL]-3-OXOPROP-1-ENY
HETNAM   2 NBQ L}AMINO)TYROSINE
FORMUL      NBQ    C23 H22 N2 O6

RESIDUE   NBS     55
CONECT      PB     4 O4P  O5P  O6P  O3P
CONECT      O4P    2 PB  HOP4
CONECT      O5P    2 PB  HOP5
CONECT      O6P    1 PB
CONECT      PA     4 O1P  O2P  O3P  O5'
CONECT      O1P    2 PA  HOP1
CONECT      O2P    1 PA
CONECT      O3P    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   CB1  H6
CONECT      CB1    4 N6   CB2 HB11 HB12
CONECT      CB2    3 CB1  CB3  CB7
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB5  CB7  HB6
CONECT      CB7    3 CB2  CB6  HB7
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
xxCONECT     HOP4    1 O4P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP1    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H6     1 N6
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HB7    1 CB7
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
END   
HET    NBS             55
HETNAM     NBS N6-BENZYL ADENOSINE-5'-DIPHOSPHATE
FORMUL      NBS    C17 H21 N5 O10 P2

RESIDUE   NBT     16
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3   NCG  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT      O15    1 NCG
CONECT      O16    1 NCG
CONECT      NCG    3 C2   O15  O16
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
END   
HET    NBT             16
HETNAM     NBT (2S)-2-NITROBUTANE
FORMUL      NBT    C4 H9 N1 O2

RESIDUE   NBU     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    NBU             14
HETNAM     NBU N-BUTANE
FORMUL      NBU    C4 H10

RESIDUE   NBZ     14
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N1
CONECT      N1     3 C6   O1   O2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    NBZ             14
HETNAM     NBZ NITROBENZENE
FORMUL      NBZ    C6 H5 N1 O2

RESIDUE    NC      7
CONECT      N      3 C1   HN   HN1
CONECT      C1     4 N    H11  H12  H13
CONECT      HN     1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HN1    1 N
END   
HET    NC               7
HETNAM     NC  METHYLAMINE GROUP
FORMUL      NC     C1 H5 N1

RESIDUE   NC1     63
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   N3   C9   H9
CONECT      N3     3 C2   C4   H8
CONECT      C4     3 N3   C5   C19
CONECT      C5     3 C4   C6   C22
CONECT      C6     4 S1   C5   H6   H7
CONECT      C7     3 O8   C9   OG
CONECT      O8     1 C7
CONECT      C9     4 C2   C7   N10  H10
CONECT      N10    3 C9   C11  H11
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14  H12  H13
CONECT      C14    3 C13  S15  C18
CONECT      S15    2 C14  C16
CONECT      C16    3 S15  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C14  C17  H16
CONECT      C19    3 C4   O20  O21
CONECT      O20    1 C19
CONECT      O21    1 C19
CONECT      C22    3 C5   C23  H5
CONECT      C23    3 C22  C24  H4
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  N30
CONECT      C26    3 C25  C27  H1
CONECT      C27    3 C26  C28  N33
CONECT      C28    3 C27  C29 HC28
CONECT      C29    3 C24  C28  H3
CONECT      N30    3 C25  O31  O32
CONECT      O31    1 N30
CONECT      O32    1 N30
CONECT      N33    3 C27  O34  O35
CONECT      O34    1 N33
CONECT      O35    1 N33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    H19
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 C7   CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    1 C
CONECT      H9     1 C2
CONECT      H8     1 N3
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H10    1 C9
CONECT      H11    1 N10
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H5     1 C22
CONECT      H4     1 C23
CONECT      H1     1 C26
CONECT     HC28    1 C28
CONECT      H3     1 C29
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H19    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    NC1             63
HETNAM     NC1 NITROCEFIN ACYL-SERINE
FORMUL      NC1    C24 H21 N5 O11 S2 2-

RESIDUE   NC2     65
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   N3   C9   H2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   C19
CONECT      C5     3 C4   C6   C22
CONECT      C6     4 S1   C5  H6C1 H6C2
CONECT      C7     3 O8   C9   OG
CONECT      O8     1 C7
CONECT      C9     4 C2   C7   N10  H9
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  S15  C18
CONECT      S15    2 C14  C16
CONECT      C16    3 S15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C19    3 C4   O20  O21
CONECT      O1     1 C
CONECT      O20    2 C19  H20
CONECT      O21    1 C19
CONECT      C22    3 C5   C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  N30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  N33
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      N30    3 C25  O31  O32
CONECT      O31    1 N30
CONECT      O32    1 N30
CONECT      N33    3 C27  O34  O35
CONECT      O34    1 N33
CONECT      O35    1 N33
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 C7   CB
CONECT      O      2 C    H
CONECT      C      3 O1   CA   O
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
xxCONECT      H20    1 O20
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      H      1 O
END   
HET    NC2             65
HETNAM     NC2 NITROCEFIN ACYL-SERINE
FORMUL      NC2    C24 H23 N5 O11 S2

RESIDUE   NC3     30
CONECT      C1     4 N2   C10  C14  H1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   O8
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     3 C5   O7   O9
CONECT      O7     2 C6   HO7
CONECT      O8     1 C3
CONECT      O9     1 C6
CONECT      C10    4 C1   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C1   C13 H141 H142
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO7    1 O7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    NC3             30
HETSYN     NC3 4-(3-CYCLOHEXYLURIEDO)-ETHANOIC ACID
HETNAM     NC3 N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE
FORMUL      NC3    C9 H16 N2 O3

RESIDUE   NC4     36
CONECT      C1     4 N2   C12  C16  H1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   O10
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   O9   O11
CONECT      O9     2 C8   HO9
CONECT      O10    1 C3
CONECT      O11    1 C8
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C1   C15 H161 H162
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO9    1 O9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    NC4             36
HETSYN     NC4 4-(3-CYCLOHEXYLURIEDO)-BUTYRIC ACID
HETNAM     NC4 4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID
FORMUL      NC4    C11 H20 N2 O3

RESIDUE   NC6     42
CONECT      C1     4 N2   C14  C18  H1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   O10
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C11  H91  H92
CONECT      O10    1 C3
CONECT      C11    3 C9   O12  O13
CONECT      O12    2 C11  H12
CONECT      O13    1 C11
CONECT      C14    4 C1   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C1   C17 H181 H182
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
xxCONECT      H12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    NC6             42
HETSYN     NC6 4-(3-CYCLOHEXYLURIEDO)-HEXANOIC ACID
HETNAM     NC6 6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID
FORMUL      NC6    C13 H24 N2 O3

RESIDUE   NC7     45
CONECT      C1     4 N2   C15  C19  H1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   O10
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C11  H91  H92
CONECT      O10    1 C3
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  O13  O14
CONECT      O13    2 C12  H13
CONECT      O14    1 C12
CONECT      C15    4 C1   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C1   C18 H191 H192
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    NC7             45
HETSYN     NC7 4-(3-CYCLOHEXYLURIEDO)-HEPTANOIC ACID
HETNAM     NC7 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID
FORMUL      NC7    C14 H26 N2 O3

RESIDUE   NCA     15
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C3   O7   N7
CONECT      O7     1 C7
CONECT      N7     3 C7  HN71 HN72
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    NCA             15
HETNAM     NCA NICOTINAMIDE
FORMUL      NCA    C6 H6 N2 O1

RESIDUE   NCB     17
CONECT      N      3 CA   C3   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   HB3  HB2  HB1
CONECT      O3     1 C3
CONECT      C3     3 N    O3   N2
CONECT      N2     3 C3   H22  H21
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      H22    1 N2
CONECT      H21    1 N2
END   
HET    NCB             17
HETNAM     NCB N-CARBAMOYL-ALANINE
FORMUL      NCB    C4 H8 N2 O3

RESIDUE   NCC     72
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O2P  O1P  O5'
CONECT      O2P    2 P    C10
CONECT      O1P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4  HN41 HN42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C9     3 O1B  O1A  C10
CONECT      O1B    2 C9   H1B
CONECT      O1A    1 C9
CONECT      C10    4 O2P  C9   O6   C20
CONECT      O6     2 C10  C12
CONECT      C12    4 O6   C13  C16  H12
CONECT      C13    4 C12  O7   C14  H13
CONECT      O7     2 C13  HO7
CONECT      C14    4 C13  O8   C15  H14
CONECT      O8     2 C14  HO8
CONECT      C15    4 C14  O9  H151 H152
CONECT      O9     2 C15  HO9
CONECT      C16    4 C12  N5   C19  H16
CONECT      N5     3 C16  C17  HN5
CONECT      C17    3 N5   O10  C18
CONECT      O10    1 C17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C16  O4   C20  H19
CONECT      O4     2 C19  HO4
CONECT      C20    4 C10  C19 H201 H202
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1B    1 O1B
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HO7    1 O7
CONECT      H14    1 C14
CONECT      HO8    1 O8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO9    1 O9
CONECT      H16    1 C16
CONECT      HN5    1 N5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      HO4    1 O4
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    NCC             72
HETNAM     NCC CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID
FORMUL      NCC    C20 H31 N4 O16 P1

RESIDUE   NCD     20
CONECT      C6     4 C61  N1   C5   H61
CONECT      C61    3 C6   O61  O62
CONECT      O61    2 C61 H611
CONECT      O62    1 C61
CONECT      N1     3 C6   C2   H11
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   H31  H32
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   O4   O5
CONECT      O4     1 C4
CONECT      O5     2 C4  HO51
CONECT      H61    1 C6
xxCONECT     H611    1 O61
CONECT      H11    1 N1
CONECT      H31    1 N3
CONECT      H32    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HO51    1 O5
END   
HET    NCD             20
HETNAM     NCD N-CARBAMOYL-L-ASPARTATE
FORMUL      NCD    C5 H8 N2 O5

RESIDUE   NCF     35
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  H4A
CONECT      O4B    1 C4'
CONECT      N5     2 C4   C6
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9   H8
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
xxCONECT      H4A    1 O4A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    NCF             35
HETSYN     NCF NITROCEFIN
HETNAM     NCF (2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,6
HETNAM   2 NCF -DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID
FORMUL      NCF    C13 H14 N2 O4 S2

RESIDUE   NCG    120
CONECT      C1     3 C2   C6   C12
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C3   C8   H6
CONECT      C8     3 C7   C9   H5
CONECT      C9     4 C4   C8   C13  O29
CONECT      C10    4 C6   C11  SG   H12
CONECT      C11    4 C10  C12  O26  H11
CONECT      C12    4 C1   C11  OXX  H10
CONECT      C13    4 C9   O14  C17  H13
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  O16  O19
CONECT      O16    2 C15  C17
CONECT      C17    4 C13  O16 H14A H14B
CONECT      O19    1 C15
CONECT      O26    2 C11  C27
CONECT      C27    3 O26  O28  C68
CONECT      O28    1 C27
CONECT      O29    2 C9   H66
CONECT      C68    3 C27  C71  C75
CONECT      C69    3 C70  C74  O87
CONECT      C70    3 C69  C71  H8B
CONECT      C71    3 C68  C70  C72
CONECT      C72    3 C71  C73  C77
CONECT      C73    3 C72  C74  C83
CONECT      C74    3 C69  C73  H6B
CONECT      C75    3 C68  C76  O82
CONECT      C76    3 C75  C77  H3B
CONECT      C77    3 C72  C76  H4B
CONECT      O82    2 C75  H92
CONECT      C83    4 C73 HNM1 HNM2 HNM3
CONECT      O87    2 C69  C88
CONECT      C88    4 O87 H7M1 H7M2 H7M3
CONECT      C94    4 C95  C98  NX0  H2'
CONECT      C95    4 C94  O96  OXX  H1'
CONECT      O96    2 C95  C97
CONECT      C97    4 O96  C99  CXU  H5'
CONECT      C98    4 C94  C99  OXA  H3'
CONECT      C99    4 C97  C98  OXS  H4'
CONECT      OXS    2 C99 H104
CONECT      CXU    4 C97 HFM1 HFM2 HFM3
CONECT      OXX    2 C12  C95
CONECT      NX0    3 C94  CX2 H108
CONECT      CX2    4 NX0 H2M1 H2M2 H2M3
CONECT      OXA    2 C98 H120
CONECT      N      3 CA   C20  H9
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 C10  CB
CONECT      C      3 CA   O5   N1
CONECT      O5     1 C
CONECT      N1     3 C    C21  H3
CONECT      C21    4 N1   C22  H1   H7
CONECT      C22    3 C21  O2   O3
CONECT      O2     1 C22
CONECT      O3     2 C22  H4
CONECT      C20    3 N    O34  C18
CONECT      O34    1 C20
CONECT      C18    4 C20  C14  H14  H15
CONECT      C14    4 C18  C16  H16  H17
CONECT      C16    4 C14  C19  N2   H18
CONECT      C19    3 C16  O1   O4
CONECT      O1     1 C19
CONECT      O4     2 C19  H21
CONECT      N2     3 C16  H19  H20
CONECT      H8     1 C2
CONECT      H2     1 C5
CONECT      H6     1 C7
CONECT      H5     1 C8
CONECT      H12    1 C10
CONECT      H11    1 C11
CONECT      H10    1 C12
CONECT      H13    1 C13
CONECT     H14A    1 C17
CONECT     H14B    1 C17
CONECT      H66    1 O29
CONECT      H8B    1 C70
CONECT      H6B    1 C74
CONECT      H3B    1 C76
CONECT      H4B    1 C77
CONECT      H92    1 O82
CONECT     HNM1    1 C83
CONECT     HNM2    1 C83
CONECT     HNM3    1 C83
CONECT     H7M1    1 C88
CONECT     H7M2    1 C88
CONECT     H7M3    1 C88
CONECT      H2'    1 C94
CONECT      H1'    1 C95
CONECT      H5'    1 C97
CONECT      H3'    1 C98
CONECT      H4'    1 C99
CONECT     H104    1 OXS
CONECT     HFM1    1 CXU
CONECT     HFM2    1 CXU
CONECT     HFM3    1 CXU
CONECT     H108    1 NX0
CONECT     H2M1    1 CX2
CONECT     H2M2    1 CX2
CONECT     H2M3    1 CX2
CONECT     H120    1 OXA
CONECT      H9     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H3     1 N1
CONECT      H1     1 C21
CONECT      H7     1 C21
CONECT      H4     1 O3
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H21    1 O4
CONECT      H19    1 N2
CONECT      H20    1 N2
END   
HET    NCG            120
HETSYN     NCG NCSI-GLU, NEOCARZINOSTATIN-GLUTATHIONE CHROMOPHORE
HETNAM     NCG [(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)-
HETNAM   2 NCG 10-(2-METHYLAMINO-5-METHYL-2,6-DIDEOXYGALACTOPYRANOSYL-
HETNAM   3 NCG OXY)-(R)-11-(2-HYDROXY-5-METHYL-7-METHOXY-1-NAPHTHOYL-O
HETNAM   4 NCG XY)-(R)-12-S-GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE
FORMUL      NCG    C45 H52 N4 O18 S1

RESIDUE   NCH     38
CONECT      O4     1 P1
CONECT      P1     4 O4   O1   O3   O2
CONECT      O1     2 P1   HO1
CONECT      O3     2 P1   C4A
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   H11  H12
CONECT      C2     4 C1   N1   H21  H22
CONECT      N1     4 C2   C3   C5   C4
CONECT      C3     4 N1   H31  H32  H33
CONECT      C5     4 N1   H51  H52  H53
CONECT      C4     4 N1   H41  H42  H43
CONECT      C1A    3 N1A  C2A  C6A
CONECT      N1A    3 C1A  O1N  O2N
CONECT      O1N    1 N1A
CONECT      O2N    1 N1A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 O3   C3A  C5A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
xxCONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
END   
HET    NCH             38
HETNAM     NCH P-NITROPHENYL-PHOSPHOCHOLINE
FORMUL      NCH    C11 H18 N2 O6 P1 1+

RESIDUE   NCM     18
CONECT      C1     4 C2   C6   C7   H1
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C4   H71  H72
CONECT      O2     1 C2
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    NCM             18
HETNAM     NCM NORCAMPHOR
FORMUL      NCM    C7 H10 O1

RESIDUE   NCN     36
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P   HOP1
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C7
CONECT      C2     3 N1   C3   H2
CONECT      C7     3 C3   O7   O8
CONECT      O7     2 C7   HO7
CONECT      O8     1 C7
xxCONECT     HOP1    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      HO7    1 O7
END   
HET    NCN             36
HETSYN     NCN NAMN
HETNAM     NCN NICOTINATE MONONUCLEOTIDE
FORMUL      NCN    C11 H14 N1 O9 P1

RESIDUE   NCO     25
CONECT      N1     4 CO  HN11 HN12 HN13
CONECT      N2     4 CO  HN21 HN22 HN23
CONECT      N3     4 CO  HN31 HN32 HN33
CONECT      N4     4 CO  HN41 HN42 HN43
CONECT      N5     4 CO  HN51 HN52 HN53
CONECT      N6     4 CO  HN61 HN62 HN63
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN23    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN53    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HN63    1 N6
END   
HET    NCO             25
HETNAM     NCO COBALT HEXAMMINE ION
FORMUL      NCO    Co1 H18 N6 3+

RESIDUE   NCP      9
CONECT      PT     4 CL1  CL2  N1   N2
CONECT      CL1    1 PT
CONECT      CL2    1 PT
CONECT      N1     3 PT  HN11 HN12
CONECT      N2     3 PT  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    NCP              9
HETNAM     NCP CIS-DIAMINODICHLOROPLATINUM
FORMUL      NCP    Cl2 H4 N2 Pt1

RESIDUE   NCR     18
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   H71  H72  H73
CONECT      N3     3 C3   O1N  O2N
CONECT      O1N    1 N3
CONECT      O2N    1 N3
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO4    1 O4
END   
HET    NCR             18
HETNAM     NCR 2-NITRO-P-CRESOL
FORMUL      NCR    C7 H7 N1 O3

RESIDUE   NCS     84
CONECT      C1     3 C2   C6   C12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C4   C8   O9   C13
CONECT      O9     2 C9   HO9
CONECT      C10    4 C6   C11  C20  H10
CONECT      C11    4 C10  C12  O18  H11
CONECT      C12    4 C1   C11  O1'  H12
CONECT      C13    4 C9   O14  C17  H13
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  O15  O16
CONECT      O15    1 C15
CONECT      O16    2 C15  C17
CONECT      C17    4 C13  O16 H171 H172
CONECT      O18    2 C11  C19
CONECT      C19    3 O18  O19  C20
CONECT      O19    1 C19
CONECT      C20    4 C10  C19  C21  C25
CONECT      C21    3 C20  O21  C22
CONECT      O21    1 C21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C20  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  O27  C28
CONECT      O27    2 C27  C31
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  C30
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 O27 H311 H312 H313
CONECT      O1'    2 C12  C1'
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    4 C2'  C2M HN21 HN22
CONECT      C2M    4 N2' HM21 HM22 HM23
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  C5M  O5'  H5'
CONECT      C5M    4 C5' HM51 HM52 HM53
CONECT      O5'    2 C1'  C5'
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HM21    1 C2M
CONECT     HM22    1 C2M
CONECT     HM23    1 C2M
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
END   
HET    NCS             84
HETNAM     NCS SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'
HETNAM   2 NCS -[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSY
HETNAM   3 NCS L-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDR
HETNAM   4 NCS O-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]]
FORMUL      NCS    C35 H36 N1 O12 1+

RESIDUE   NCT     26
CONECT      N1     2 C1   C5
CONECT      C1     3 N1   C2   HC1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 N1   C4   HC5
CONECT      N2     3 C6   C9   C10
CONECT      C6     4 C2   N2   C7   HC6
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 N2   C8  HC91 HC92
CONECT      C10    4 N2  H101 H102 H103
CONECT      HC1    1 C1
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    NCT             26
HETSYN     NCT (S)-(-)-NICOTINE, 3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRI
HETSYN   2 NCT DINE
HETNAM     NCT (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE
FORMUL      NCT    C10 H14 N2

RESIDUE   NCX     43
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C7   H8
CONECT      C7     3 C8   CO7  C5
CONECT      CO7    3 C7   O7   NH7
CONECT      O7     1 CO7
CONECT      NH7    3 CO7 HH71 HH72
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 N9   C5   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   N1   C6
CONECT      N1     3 C1   O11  O12
CONECT      O11    1 N1
CONECT      O12    1 N1
CONECT      C6     3 C5   C1   H6
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HH71    1 NH7
CONECT     HH72    1 NH7
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HO3'    1 O3'
END   
HET    NCX             43
HETNAM     NCX 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 NCX -5-NITRO-1H-INDOLE-3-CARBOXAMIDE
FORMUL      NCX    C14 H16 N3 O9 P1

RESIDUE   NCY     17
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HXT    1 OXT
END   
HET    NCY             17
HETNAM     NCY N-METHYLCYSTEINE
FORMUL      NCY    C4 H9 N1 O2 S1

RESIDUE   NCZ     42
CONECT      C1     3 C6   C2   H1
CONECT      C6     3 C1   C5   C10
CONECT      C5     3 C6   C7   C4
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O2
CONECT      C10    3 C6   C9   C11
CONECT      C11    3 C10  O3   O4
CONECT      O3     1 C11
CONECT      O4     2 C11  C12
CONECT      C12    4 O4   C13  C16  H12
CONECT      C13    4 C12  C14  O5   H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C12  C15  O6   H16
CONECT      O6     2 C16  H6
CONECT      O5     2 C13  H5
CONECT      O2     2 C9   H2
CONECT      C4     3 C5   C3   C18
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   O1
CONECT      O1     2 C2   C17
CONECT      C17    4 O1  H171 H172 H173
CONECT      C18    4 C4  H181 H182 H183
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H6     1 O6
CONECT      H5     1 O5
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    NCZ             42
HETNAM     NCZ 2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC A
HETNAM   2 NCZ CID MESO-2,5-DIHYDROXY-CYCLOPENT-3-ENYL ESTER
FORMUL      NCZ    C18 H18 O6

RESIDUE   ND4      5
CONECT      N      4 D1   D2   D3   D4
CONECT      D1     1 N
CONECT      D2     1 N
CONECT      D3     1 N
CONECT      D4     1 N
END   
HET    ND4              5
HETNAM     ND4 AMMONIUM CATION WITH D
FORMUL      ND4    N1 1+

RESIDUE   NDA     72
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    4 C3N  N7N HC71 HC72
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     HC71    1 C7N
CONECT     HC72    1 C7N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    NDA             72
HETNAM     NDA 3-AMINOMETHYL-PYRIDINIUM-ADENINE-DINUCLEOTIDE
FORMUL      NDA    C21 H29 N7 O13 P2

RESIDUE   NDC     86
CONECT      PA     4 O1A  O2A  O5'  OPP
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      OPP    2 PA   PN
CONECT      PN     4 OPP  O1N  O2N  O5B
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5B    2 PN   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HOA3
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HOB2
CONECT      C1B    4 O4B  C2B  N1N  H1B
CONECT      N1N    3 C1B  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C4N    3 C3N  C5N  CC6
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      CC1    3 OC1  CC2  CC6
CONECT      OC1    1 CC1
CONECT      CC2    4 CC1  CC3 HC21 HC22
CONECT      CC3    4 CC2  CC4 HC31 HC32
CONECT      CC4    4 CC3  CC5 HC41 HC42
CONECT      CC5    4 CC4  CC6 HC51 HC52
CONECT      CC6    4 C4N  CC1  CC5  HC6
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HOA3    1 O3B
CONECT      H2B    1 C2B
CONECT     HOB2    1 O2B
CONECT      H1B    1 C1B
CONECT      H2N    1 C2N
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT     HC21    1 CC2
CONECT     HC22    1 CC2
CONECT     HC31    1 CC3
CONECT     HC32    1 CC3
CONECT     HC41    1 CC4
CONECT     HC42    1 CC4
CONECT     HC51    1 CC5
CONECT     HC52    1 CC5
CONECT      HC6    1 CC6
END   
HET    NDC             86
HETNAM     NDC NICOTINAMIDE ADENINE DINUCLEOTIDE CYCLOHEXANONE
FORMUL      NDC    C27 H35 N7 O15 P2

RESIDUE   NDD     24
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   C2'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C6'
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      C2'    3 C2   O1'  O2'
CONECT      O1'    1 C2'
CONECT      O2'    2 C2'  HO2
CONECT      C6'    3 C6   O3'  O4'
CONECT      O3'    1 C6'
CONECT      O4'    2 C6'  HO4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
xxCONECT      HO2    1 O2'
xxCONECT      HO4    1 O4'
END   
HET    NDD             24
HETNAM     NDD 2,6-DICARBOXYNAPHTHALENE
FORMUL      NDD    C12 H8 O4

RESIDUE   NDE     86
CONECT      O7N    1 C7N
CONECT      C7N    3 O7N  N7N  C3N
CONECT      N7N    3 C7N H71N H72N
CONECT      C3N    3 C7N  C4N  C2N
CONECT      C4N    3 C3N  C5N  C3
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 C5N  N1N  H6N
CONECT      C2N    3 C3N  N1N  H2N
CONECT      N1N    3 C6N  C2N  C1D
CONECT      C1D    4 N1N  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      O4D    2 C1D  C4D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      C5D    4 C4D  O5D H51N H52N
CONECT      O5D    2 C5D  PN
CONECT      PN     4 O5D  O1N  O2N  O3
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      PA     4 O1A  O3   O2A  O5B
CONECT      O1A    1 PA
CONECT      O3     2 PN   PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C4B  C2B  O3B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C6A  C2A
CONECT      P      4 O1P  O2P  O3P  O1
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O1     2 P    C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C4N  C2   O31  H31
CONECT      O31    2 C3  H311
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT      H2N    1 C2N
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H4D    1 C4D
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT     H311    1 O31
END   
HET    NDE             86
HETSYN     NDE NAD WITH (1-HYDROXYL-2-OXO-3-PHOSPHONOOXY-PROPANE)
HETNAM     NDE ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) P'-5'-ESTER WITH
HETNAM   2 NDE  3-(AMINOCARBONYL)-4-(1-HYDROXYL-2-OXO-3-PHOSPHONOOXY-P
HETNAM   3 NDE ROPYL)-1-BETA-D-RIBOFURANOSYLPYRIDINIUM INNER SALT
FORMUL      NDE    C24 H32 N7 O20 P3

RESIDUE   NDF     28
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   C2   H
CONECT      C2     3 N    O2'  C1
CONECT      O2'    1 C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      HO1    1 O1
END   
HET    NDF             28
HETNAM     NDF N-(CARBOXYCARBONYL)-D-PHENYLALANINE
FORMUL      NDF    C11 H11 N1 O5

RESIDUE   NDG     30
CONECT      C1     4 C2   O    O1L  H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O    H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      O      2 C1   C5
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O6     2 C6   H6
CONECT      O7     1 C7
CONECT      N2     3 C2   C7   HA
CONECT      O1L    2 C1   H1L
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      HB     1 O3
CONECT      HC     1 O4
CONECT      H6     1 O6
CONECT      HA     1 N2
CONECT      H1L    1 O1L
END   
HET    NDG             30
HETNAM     NDG 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE
FORMUL      NDG    C8 H15 N1 O6

RESIDUE   NDH     22
CONECT      OH2    2 C1   HH2
CONECT      C1     4 OH2  C2   C8A  H1
CONECT      C2     4 C1   OH1  C3   H2
CONECT      OH1    2 C2   HH1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C8A  C5
CONECT      C8A    3 C1   C4A  C8
CONECT      C8     3 C8A  C7   H8
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   H7
CONECT      HH2    1 OH2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HH1    1 OH1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    NDH             22
HETSYN     NDH (1R,2S)-1,2-DIHYDRONAPHTHALENE-1,2-DIOL
HETNAM     NDH (1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE
FORMUL      NDH    C10 H10 O2

RESIDUE   NDL    101
CONECT      OXT    2 C46 HOXT
CONECT      O2     1 C1
CONECT      C1     3 O2   C7   N9
CONECT      C7     3 C1   C6   C8
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C8   H3
CONECT      C8     3 C7   C3   H8
CONECT      N9     3 C1   C10  HN9
CONECT      C10    4 N9   C12  C15  H10
CONECT      C12    4 C10  C11 H121 H122
CONECT      C11    4 C12  C14 H111 H112
CONECT      C14    4 C11  C13 H141 H142
CONECT      C13    4 C14 H131 H132 H133
CONECT      C15    3 C10  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 HN17
CONECT      C18    4 N17  C19  C24  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22 H231 H232
CONECT      C24    3 C18  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    4 N26  C28  C35  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      N31    3 C30  C32 HN31
CONECT      C32    3 N31  N33  N34
CONECT      N33    3 C32 H331 H332
CONECT      N34    2 C32 HN34
CONECT      C35    3 C27  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38 HN37
CONECT      C38    4 N37  C46  C39  H38
CONECT      C46    3 OXT  C38  O47
CONECT      O47    1 C46
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  N42 H411 H412
CONECT      N42    3 C41  C43 HN42
CONECT      C43    3 N42  N44  N45
CONECT      N44    2 C43 HN44
CONECT      N45    3 C43 H451 H452
CONECT     HOXT    1 OXT
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     HN31    1 N31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     HN34    1 N34
CONECT     HN37    1 N37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     HN42    1 N42
CONECT     HN44    1 N44
CONECT     H451    1 N45
CONECT     H452    1 N45
END   
HET    NDL            101
HETNAM     NDL N-BENZOYL-L-NORLEUCYL-L-LYSYL-L-ARGINYL-L-ARGININE
FORMUL      NDL    C31 H53 N11 O6

RESIDUE   NDM     27
CONECT      CN9    4 N9  HN91 HN92 HN93
CONECT      N9     3 CN9  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   HN1
CONECT      C2     4 N3   N2   N1   H22
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6  HN11
CONECT      C6     4 N1   O6   C5   H66
CONECT      O6     2 C6   HO1
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   CN7  C8
CONECT      CN7    4 N7  HN71 HN72 HN73
CONECT      C8     3 N9   N7  HC81
CONECT     HN91    1 CN9
CONECT     HN92    1 CN9
CONECT     HN93    1 CN9
CONECT      H22    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
CONECT      H66    1 C6
CONECT     HN71    1 CN7
CONECT     HN72    1 CN7
CONECT     HN73    1 CN7
CONECT     HC81    1 C8
CONECT      HN1    1 N3
CONECT      HO1    1 O6
END   
HET    NDM             27
HETNAM     NDM 7,9-DIMETHYLGUANINE
FORMUL      NDM    C7 H14 N5 O1 1+

RESIDUE   NDO     75
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  O6A  N1A
CONECT      O6A    2 C6A HO6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B HOP2
CONECT      O3X    2 P2B HOP3
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     HO6A    1 O6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
xxCONECT     HOP2    1 O2X
xxCONECT     HOP3    1 O3X
END   
HET    NDO             75
HETNAM     NDO NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-ADENINE)-DINUCLEOTIDE
HETNAM   2 NDO  PHOSPHATE
FORMUL      NDO    C21 H27 N6 O18 P3

RESIDUE   NDP     78
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN  H21N
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    4 C3N  C5N H41N H42N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B HOP2
CONECT      O3X    2 P2B HOP3
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
xxCONECT     H21N    1 O2N
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT     H41N    1 C4N
CONECT     H42N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
xxCONECT     HOP2    1 O2X
xxCONECT     HOP3    1 O3X
END   
HET    NDP             78
HETNAM     NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHA
HETNAM   2 NDP TE
FORMUL      NDP    C21 H30 N7 O17 P3

RESIDUE   NDR     44
CONECT      O22    1 C21
CONECT      C21    3 O22  C20  C19
CONECT      C20    4 C21  C18 H201 H202
CONECT      C19    3 C21  C17  H19
CONECT      C17    3 C19  C15  C14
CONECT      C15    4 C17  C9  H151 H152
CONECT      C14    3 C17  C18  C8
CONECT      C18    4 C20  C14 H181 H182
CONECT      C8     3 C14  C3   C13
CONECT      C3     3 C8   C9   C1
CONECT      C9     4 C15  C3   H91  H92
CONECT      C13    4 C8   C6  H131 H132
CONECT      C6     4 C13  C2   H61  H62
CONECT      C2     4 C6   C1   C7   C5
CONECT      C1     3 C3   C2   C4
CONECT      C7     4 C2   H71  H72  H73
CONECT      C5     4 C2   O12  C10  C11
CONECT      O12    2 C5   H12
CONECT      C10    4 C5   C4  H101 H102
CONECT      C4     4 C1   C10  H41  H42
CONECT      C11    2 C5   C16
CONECT      C16    2 C11  H16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H19    1 C19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H12    1 O12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H16    1 C16
END   
HET    NDR             44
HETNAM     NDR NORETHINDRONE
FORMUL      NDR    C20 H22 O2

RESIDUE   NDS     29
CONECT      O3     1 S1
CONECT      S1     4 O3   O1   O2   C4
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C4     4 S1   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     4 C2   C1   C7   C5
CONECT      C1     4 N1   H11  H12  H13
CONECT      C7     4 N1   H71  H72  H73
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    NDS             29
HETNAM     NDS ETHYL DIMETHYL AMMONIO PROPANE SULFONATE
FORMUL      NDS    C7 H17 N1 O3 S1

RESIDUE   NDT     34
CONECT      C1     3 C4   C8   C2
CONECT      C4     3 C1   C5   B1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C1   C7   H8
CONECT      C2     3 C1   N1   H2
CONECT      N1     2 C2   N2
CONECT      N2     3 N1   B1   S1
CONECT      B1     3 C4   N2   O1
CONECT      O1     2 B1   HO1
CONECT      S1     4 N2   O2   O3   C15
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C15    3 S1   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 C18 H211 H212 H213
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    NDT             34
HETNAM     NDT 2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1
HETNAM   2 NDT -OL
FORMUL      NDT    C14 H13 B1 N2 O3 S1

RESIDUE   NE1     23
CONECT     CL18    1 C10
CONECT      C10    3CL18  C9   C11
CONECT      C9     3 C10 CL17  C8
CONECT     CL17    1 C9
CONECT      C8     3 C9  CL16  C7
CONECT     CL16    1 C8
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C8   C12  C4
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3  CL14  C1
CONECT     CL14    1 C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5  CL13  C1
CONECT     CL13    1 C6
CONECT      C1     3 C2   C6   O15
CONECT      O15    2 C1  HO15
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     HO15    1 O15
END   
HET    NE1             23
HETNAM     NE1 2',3,3',4',5-PENTACHLOROBIPHENYL-4-OL
FORMUL      NE1    C12 H5 Cl5 O1

RESIDUE   NE2     23
CONECT     CL17    1 C9
CONECT      C9     3CL17  C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C10    3 C9  CL16  C11
CONECT     CL16    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C8   C12  C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4  CL14  C6
CONECT     CL14    1 C5
CONECT      C6     3 C5   O15  C1
CONECT      O15    2 C6  HO15
CONECT      C1     3 C2   C6  CL13
CONECT     CL13    1 C1
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     HO15    1 O15
END   
HET    NE2             23
HETNAM     NE2 3,3',4',5-TETRACHLOROBIPHENYL-4-OL
FORMUL      NE2    C12 H6 Cl4 O1

RESIDUE   NE8     38
CONECT      C15    4 C14  C16 H151 H152
CONECT      C14    4 C15  C5  H141 H142
CONECT      C5     3 C14  C4   C6
CONECT      C4     3 C5   N10  C3
CONECT      N10    2 C4   C9
CONECT      C9     3 N10  N23  N8
CONECT      N23    3 C9  H231 H232
CONECT      N8     3 C9   C7   HN8
CONECT      C7     3 N8   O22  C3
CONECT      O22    1 C7
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   N11  C6
CONECT      N11    3 C1   C12  H11
CONECT      C12    3 N11  N13  H12
CONECT      N13    2 C12  C6
CONECT      C6     3 C5   C1   N13
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      HN8    1 N8
CONECT      H2     1 C2
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    NE8             38
HETNAM     NE8 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]
HETNAM   2 NE8 QUINAZOLIN-8-ONE
FORMUL      NE8    C17 H15 N5 O1

RESIDUE   NEA     40
CONECT      N      3 CB   HN1  HN2
CONECT      CB     4 N    CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   C5'
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    NEA             40
HETNAM     NEA 5'-DEOXY-5'-[2-(AMINO)ETHYLTHIO]ADENOSINE
FORMUL      NEA    C12 H18 N6 O3 S1

RESIDUE   NEB     26
CONECT      C1     4 N1   C2   C6   H1
CONECT      N1     4 C1   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H13    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H31    1 N3
CONECT      H32    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      HO6    1 O6
END   
HET    NEB             26
HETNAM     NEB 2-DEOXY-D-STREPTAMINE
FORMUL      NEB    C6 H15 N2 O3 1+

RESIDUE   NEC     38
CONECT      C5'    3 O5'  N5'  C4'
CONECT      O5'    1 C5'
CONECT      N5'    3 C5'  C51  HN5
CONECT      C51    4 N5'  C52 H511 H512
CONECT      C52    4 C51 H521 H522 H523
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN5    1 N5'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    NEC             38
HETNAM     NEC N-ETHYL-5'-CARBOXAMIDO ADENOSINE
FORMUL      NEC    C12 H16 N6 O4

RESIDUE   NED     28
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     4 C2   H21  H22  H23
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   N6   H61  H62
CONECT      N6     4 C6  HN61 HN62  H63
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H23    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H63    1 N6
END   
HET    NED             28
HETNAM     NED 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE
FORMUL      NED    C6 H16 N2 O4 2+

RESIDUE   NEH     10
CONECT      N      3 CA   H    HN1
CONECT      CA     4 N    CB   HA2  HA3
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      H      1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HN1    1 N
END   
HET    NEH             10
HETNAM     NEH ETHANAMINE
FORMUL      NEH    C2 H7 N1

RESIDUE   NEI     38
CONECT      C52    4 C51 H521 H522 H523
CONECT      C51    4 C52  N5' H511 H512
CONECT      N5'    3 C51  C5' HN5'
CONECT      C5'    3 N5'  O5'  C4'
CONECT      O5'    1 C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   I2   N1
CONECT      I2     1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     HN5'    1 N5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    NEI             38
HETNAM     NEI (2S,3S,4R,5R)-5-(6-AMINO-2-IODO-9H-PURIN-9-YL)-N-ETHYL-
HETNAM   2 NEI 3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE
FORMUL      NEI    C12 H15 I1 N6 O4

RESIDUE   NEM     23
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  CM
CONECT      CM     4 NE2  HM1  HM2  HM3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HXT    1 OXT
END   
HET    NEM             23
HETNAM     NEM NE2-METHYLATED HISTIDINE
FORMUL      NEM    C7 H11 N3 O2

RESIDUE   NEN     18
CONECT      O1     1 C2
CONECT      N1     3 C2   C3   C5
CONECT      C1     4 C2   C4   H11  H12
CONECT      O2     1 C3
CONECT      C2     3 O1   N1   C1
CONECT      C3     3 N1   O2   C4
CONECT      C4     4 C1   C3   H41  H42
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    NEN             18
HETNAM     NEN 1-ETHYL-PYRROLIDINE-2,5-DIONE
FORMUL      NEN    C6 H9 N1 O2

RESIDUE   NEO     29
CONECT      N2     3 C1   C3   HN2
CONECT      C1     3 N2   C10  O11
CONECT      C10    3 C1   N9   C5
CONECT      N9     2 C10  C8
CONECT      C8     3 N9   C7   C16
CONECT      C7     3 C8   N6   H7
CONECT      N6     2 C7   C5
CONECT      C5     3 C10  N6   N4
CONECT      N4     2 C5   C3
CONECT      C3     3 N2   N4   N13
CONECT      N13    3 C3  H131 H132
CONECT      C16    4 C8   O21  C26  H16
CONECT      O21    2 C16  H21
CONECT      C26    4 C16  O22  C28  H26
CONECT      O22    2 C26  H22
CONECT      C28    4 C26  O24 H281 H282
CONECT      O24    2 C28  H24
CONECT      O11    1 C1
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      H16    1 C16
CONECT      H21    1 O21
CONECT      H26    1 C26
CONECT      H22    1 O22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H24    1 O24
END   
HET    NEO             29
HETNAM     NEO NEOPTERIN
FORMUL      NEO    C9 H11 N5 O4

RESIDUE   NEP     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  P
CONECT      P      4 NE2  O1P  O2P  O3P
CONECT      O1P    2 P   HOP1
CONECT      O2P    2 P   HOP2
CONECT      O3P    1 P
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
xxCONECT     HOP1    1 O1P
xxCONECT     HOP2    1 O2P
CONECT      HXT    1 OXT
END   
HET    NEP             25
HETNAM     NEP N1-PHOSPHONOHISTIDINE
FORMUL      NEP    C6 H10 N3 O5 P1

RESIDUE   NEQ     16
CONECT      N1     3 C1   C4   C5
CONECT      O1     1 C1
CONECT      O2     1 C4
CONECT      C1     3 N1   O1   C2
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 N1   O2   C3
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    NEQ             16
HETNAM     NEQ N-ETHYLMALEIMIDE
FORMUL      NEQ    C6 H7 N1 O2

RESIDUE   NER     72
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      O2     1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    NER             72
HETSYN     NER CIS-15-TETRACOSENOIC ACID
HETNAM     NER (15E)-TETRACOS-15-ENOIC ACID
FORMUL      NER    C24 H46 O2

RESIDUE   NES     29
CONECT      N4     3 C7   C3   HN4
CONECT      C7     4 N4   C8  HC71 HC72
CONECT      C8     4 C7   S   HC81 HC82
CONECT      S      4 C8   O1S  O2S  O3S
CONECT      O1S    2 S    HXT
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3  HC21 HC22
CONECT      C3     4 N4   C2   C4   C6
CONECT      C4     4 C3   O5  HC41 HC42
CONECT      O5     2 C4   HO5
CONECT      C6     4 C3   O7  HC61 HC62
CONECT      O7     2 C6   HO7
CONECT      HN4    1 N4
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT      HXT    1 O1S
CONECT      HO1    1 O1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HO5    1 O5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO7    1 O7
END   
HET    NES             29
HETNAM     NES 2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULF
HETNAM   2 NES ONIC ACID
FORMUL      NES    C6 H15 N1 O6 S1

RESIDUE   NET     29
CONECT      N1     4 C1   C3   C5   C7
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 N1   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    NET             29
HETNAM     NET TETRAETHYLAMMONIUM ION
FORMUL      NET    C8 H20 N1 1+

RESIDUE   NEV     34
CONECT      N1     2 C2   C11
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  C12
CONECT      C4A    3 C4   N5   C11
CONECT      N5     3 C4A  C6   HN5
CONECT      C6     3 N5   C6A  O13
CONECT      C6A    3 C6   C7   C10
CONECT      C7     3 C6A  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   C10
CONECT      C10    3 C6A  N10  N11
CONECT      N11    3 C10  C11  C14
CONECT      C11    3 N1   C4A  N11
CONECT      C12    4 C4  H121 H122 H123
CONECT      O13    1 C6
CONECT      C14    4 N11  C15  C16  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C14  C15 H161 H162
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    NEV             34
HETNAM     NEV NEVIRAPINE
FORMUL      NEV    C15 H14 N4 O1

RESIDUE   NEW     24
CONECT      O2     2 C9   HO2
CONECT      C9     3 O2   C8   C10
CONECT      C8     3 C9   CL2  C7
CONECT      CL2    1 C8
CONECT      C10    3 C9   CL4  C11
CONECT      CL4    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   C3
CONECT      C7     3 C8   C12  H7
CONECT      C3     3 C12  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   CL5  C6
CONECT      CL5    1 C5
CONECT      C6     3 C5   O1   C1
CONECT      O1     2 C6   HO1
CONECT      C1     3 C2   C6   CL1
CONECT      CL1    1 C1
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HO1    1 O1
END   
HET    NEW             24
HETNAM     NEW 3,3',5,5'-TETRACHLOROBIPHENYL-4,4'-DIOL
FORMUL      NEW    C12 H6 Cl4 O2

RESIDUE   NEX    100
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C18  O4
CONECT      C6     3 C1   C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C35  H15
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O3     2 C3   HO3
CONECT      O4     2 C5   HO4
CONECT      C21    4 C22  C26  C36  C37
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C38  O24
CONECT      C26    4 C21  C25  C27  O24
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C39
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C40
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C15  C34  H35
CONECT      C36    4 C21 H361 H362 H363
CONECT      C37    4 C21 H371 H372 H373
CONECT      C38    4 C25 H381 H382 H383
CONECT      C39    4 C29 H391 H392 H393
CONECT      C40    4 C33 H401 H402 H403
CONECT      O23    2 C23  H1
CONECT      O24    2 C25  C26
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H1     1 O23
END   
HET    NEX            100
HETSYN     NEX (3S,5R,6R,3'S,5'R,6'S)-5',6'-EPOXY-6,7-DIDEHYDRO- 5,6,5
HETSYN   2 NEX ',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,5,3'-TRIOL, 9'-CIS
HETSYN   3 NEX -NEOXANTHIN
HETNAM     NEX (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)
HETNAM   2 NEX -4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL
HETNAM   3 NEX ]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-N
HETNAM   4 NEX ONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL
FORMUL      NEX    C40 H56 O4

RESIDUE   NEZ     41
CONECT      C14    4 C5   C15 H141 H142
CONECT      C5     3 C14  C4   C6
CONECT      C4     3 C5   N10  C3
CONECT      N10    2 C4   C9
CONECT      C9     3 N10  N23  N8
CONECT      N23    3 C9  H231 H232
CONECT      N8     3 C9   C7   HN8
CONECT      C7     3 N8   O22  C3
CONECT      O22    1 C7
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   N11  C6
CONECT      N11    3 C1   C12  H11
CONECT      C12    3 N11  N13  H12
CONECT      N13    2 C12  C6
CONECT      C6     3 C5   C1   N13
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C24  C20
CONECT      C24    4 C19 H241 H242 H243
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      HN8    1 N8
CONECT      H2     1 C2
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    NEZ             41
HETNAM     NEZ 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMID
HETNAM   2 NEZ AZO[4,5-G]QUINAZOLIN-8-ONE
FORMUL      NEZ    C18 H17 N5 O1

RESIDUE    NF     69
CONECT      O11    1 C11
CONECT      C11    3 O11  N21  CXT
CONECT      N21    3 C11  C12  C31
CONECT      C12    4 N21  C22 H112 H122
CONECT      C31    3 N21  O31  CX3
CONECT      O31    1 C31
CONECT      CX3    3 C31  CXD  C41
CONECT      CXD    3 CX3  CXT  CXN
CONECT      CXT    3 C11  CXD  C91
CONECT      C91    3 CXT  C81  H91
CONECT      C81    3 C91  C71  H81
CONECT      C71    3 C81  CXN  H71
CONECT      CXN    3 CXD  C71  C61
CONECT      C61    3 CXN  C51  H61
CONECT      C51    3 C61  C41  H51
CONECT      C41    3 CX3  C51  H41
CONECT      C22    4 C12  N32 H212 H222
CONECT      N32    4 C22  C42 H312 H322
CONECT      C42    4 N32  C52 H412 H422
CONECT      C52    4 C42  C62 H512 H522
CONECT      C62    4 C52  N72 H612 H622
CONECT      N72    4 C62  C82 H712 H722
CONECT      C82    4 N72  C92 H812 H822
CONECT      O13    1 C13
CONECT      C13    3 O13  N23  CXV
CONECT      N23    3 C13  C92  C33
CONECT      C92    4 C82  N23 H912 H922
CONECT      C33    3 N23  O33  CX5
CONECT      O33    1 C33
CONECT      CX5    3 C33  CXF  C43
CONECT      CXF    3 CX5  CXV  CXP
CONECT      CXV    3 C13  CXF  C93
CONECT      C93    3 CXV  C83  H93
CONECT      C83    3 C93  C73  H83
CONECT      C73    3 C83  CXP  H73
CONECT      CXP    3 CXF  C73  C63
CONECT      C63    3 CXP  C53  H63
CONECT      C53    3 C63  C43  H53
CONECT      C43    3 CX5  C53  H43
CONECT     H112    1 C12
CONECT     H122    1 C12
CONECT      H91    1 C91
CONECT      H81    1 C81
CONECT      H71    1 C71
CONECT      H61    1 C61
CONECT      H51    1 C51
CONECT      H41    1 C41
CONECT     H212    1 C22
CONECT     H222    1 C22
CONECT     H312    1 N32
CONECT     H322    1 N32
CONECT     H412    1 C42
CONECT     H422    1 C42
CONECT     H512    1 C52
CONECT     H522    1 C52
CONECT     H612    1 C62
CONECT     H622    1 C62
CONECT     H712    1 N72
CONECT     H722    1 N72
CONECT     H812    1 C82
CONECT     H822    1 C82
CONECT     H912    1 C92
CONECT     H922    1 C92
CONECT      H93    1 C93
CONECT      H83    1 C83
CONECT      H73    1 C73
CONECT      H63    1 C63
CONECT      H53    1 C53
CONECT      H43    1 C43
END   
HET    NF              69
HETSYN     NF  LU-79553
HETNAM     NF  N,N'-(3,7-DIAZANONYLENE)-BIS-NAPHTHALIMIDE
FORMUL      NF     C31 H30 N4 O4 2+

RESIDUE   NF2     37
CONECT      F2     1 C2
CONECT      C2     3 F2   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   F4   C5
CONECT      F4     1 C4
CONECT      C1     3 C2   C6   C1'
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   CM
CONECT      CM     4 C5   HM1  HM2  HM3
CONECT      C1'    4 C1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    NF2             37
HETNAM     NF2 (1S)-1,4-ANHYDRO-1-(2,4-DIFLUORO-5-METHYLPHENYL)-5-O-PH
HETNAM   2 NF2 OSPHONO-D-RIBITOL
FORMUL      NF2    C12 H15 F2 O7 P1

RESIDUE   NFA     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      NXT    3 C   HXT1 HXT2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     HXT1    1 NXT
CONECT     HXT2    1 NXT
END   
HET    NFA             24
HETNAM     NFA PHENYLALANINE AMIDE
FORMUL      NFA    C9 H12 N2 O1

RESIDUE   NFB     11
CONECT      NI     1 O4
CONECT      FE     4 C3   C2   C1   O4
CONECT      C3     3 FE   O3   H3
CONECT      C2     2 FE   N2
CONECT      O3     1 C3
CONECT      N2     1 C2
CONECT      O1     1 C1
CONECT      C1     3 FE   O1   H1
CONECT      O4     2 NI   FE
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    NFB             11
HETNAM     NFB NI-FE ACTIVE CENTER B-FORM
FORMUL      NFB    C3 H2 Fe1 N1 Ni1 O3

RESIDUE   NFC     12
CONECT      NI     1 O4
CONECT      FE     4 C3   C2   C1   O4
CONECT      C3     3 FE   O3   H3
CONECT      C2     2 FE   N2
CONECT      O3     1 C3
CONECT      N2     1 C2
CONECT      O1     1 C1
CONECT      C1     3 FE   O1   H1
CONECT      O4     3 NI   FE   O5
CONECT      O5     1 O4
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    NFC             12
HETNAM     NFC NI-FE ACTIVE CENTER A-FORM
FORMUL      NFC    C3 H2 Fe1 N1 Ni1 O4

RESIDUE   NFE     10
CONECT      NI     1 S4
CONECT      FE     4 C1   C2   S3   S4
CONECT      C1     2 FE   O1
CONECT      C2     2 FE   O2
CONECT      S3     2 FE   O3
CONECT      S4     2 NI   FE
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     2 S3   HO3
CONECT      HO3    1 O3
END   
HET    NFE             10
HETNAM     NFE NI-FE ACTIVE CENTER
FORMUL      NFE    C2 H1 Fe1 Ni1 O3 S2

RESIDUE   NFG     37
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C11
CONECT      C2     4 C1   F    C3   H2
CONECT      F      1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3  H3O1
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4  H4O1
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H62  H61
CONECT      O6     2 C6   H6
CONECT      O5     2 C1   C5
CONECT      C11    3 O1   C12  C16
CONECT      C12    3 C11  N1   C13
CONECT      N1     3 C12  O11  O12
CONECT      O11    1 N1
CONECT      O12    1 N1
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N2   C15
CONECT      N2     3 C14  O21  O22
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H3O1    1 O3
CONECT      H4     1 C4
CONECT     H4O1    1 O4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H6     1 O6
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    NFG             37
HETNAM     NFG 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-GLUCOPYRANOSI
HETNAM   2 NFG DE
FORMUL      NFG    C12 H13 F1 N2 O9

RESIDUE   NFL     29
CONECT      F3     1 C15
CONECT      C15    4 F3   F1   F2   C9
CONECT      F1     1 C15
CONECT      F2     1 C15
CONECT      C9     3 C15  C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N2     3 C11  C1   HN2
CONECT      C1     3 N2   N1   C2
CONECT      N1     2 C1   C5
CONECT      C2     3 C1   C6   C3
CONECT      C6     3 C2   O8   O7
CONECT      O8     2 C6   HO8
CONECT      O7     1 C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN2    1 N2
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    NFL             29
HETSYN     NFL 2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-CARBOXYLI
HETSYN   2 NFL C ACID
HETNAM     NFL 2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID
FORMUL      NFL    C13 H9 F3 N2 O2

RESIDUE   NFN     50
CONECT      O1     2 C2   C17
CONECT      C4     3 C3   C10  H4
CONECT      C3     3 C4   C2   H3
CONECT      C10    3 C4   C9   C5
CONECT      C2     3 O1   C3   C1
CONECT      C9     3 C10  C1   C8
CONECT      C1     3 C2   C9   C11
CONECT      C5     3 C10  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      O3     1 C14
CONECT      C14    3 O3   N2   C12
CONECT      N2     3 C14  C16  C13
CONECT      C16    4 N2   C21  C15  H16
CONECT      C21    3 C16  O4   O5
CONECT      O4     1 C21
CONECT      O5     1 C21
CONECT      C15    4 C16  C19  C20  S1
CONECT      C19    4 C15 H191 H192 H193
CONECT      C20    4 C15 H201 H202 H203
CONECT      S1     2 C15  C13
CONECT      C13    4 N2   S1   C12  H13
CONECT      C12    4 C14  C13  N1   H12
CONECT      N1     3 C12  C11  HN1
CONECT      C11    3 C1   N1   O2
CONECT      O2     1 C11
CONECT      C17    4 O1   C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    NFN             50
HETNAM     NFN 6-[[(2-ETHOXY-1-NAPHTHALENYL)CARBONYL]AMINO]-3,3-DIMETH
HETNAM   2 NFN YL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLAT
HETNAM   3 NFN E
FORMUL      NFN    C21 H21 N2 O5 S1 1-

RESIDUE   NFO     11
CONECT      NI     1 O4
CONECT      FE     4 C3   C2   C1   O4
CONECT      C3     3 FE   O3   H3
CONECT      C2     2 FE   N2
CONECT      O3     1 C3
CONECT      N2     1 C2
CONECT      O1     1 C1
CONECT      C1     3 FE   O1   H1
CONECT      O4     2 NI   FE
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    NFO             11
HETNAM     NFO NI-FE OXIDIZED ACTIVE CENTER
FORMUL      NFO    C3 H2 Fe1 N1 Ni1 O3

RESIDUE   NFP     29
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N    C4   H3
CONECT      N      3 C3   HN1  HN2
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C1'  H51  H52
CONECT      C1'    3 C5   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    NFP             29
HETNAM     NFP 3-AMINO-5-PHENYLPENTANE
FORMUL      NFP    C11 H17 N1

RESIDUE   NFR     10
CONECT      NI     1 FE
CONECT      FE     4 NI   C3   C2   C1
CONECT      C3     3 FE   O3   H3
CONECT      C2     2 FE   N2
CONECT      O3     1 C3
CONECT      N2     1 C2
CONECT      O1     1 C1
CONECT      C1     3 FE   O1   H1
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    NFR             10
HETNAM     NFR NI-FE REDUCED ACTIVE CENTER
FORMUL      NFR    C3 H2 Fe1 N1 Ni1 O2

RESIDUE   NFS     10
CONECT      NI1    3 S2   S3   S5
CONECT      FE1    2 S1   S2
CONECT      FE2    3 S1   S4   S5
CONECT      FE3    3 S3   S4   S5
CONECT      FE4    3 S1   S3   S4
CONECT      S1     3 FE1  FE2  FE4
CONECT      S2     2 NI1  FE1
CONECT      S3     3 NI1  FE3  FE4
CONECT      S4     3 FE2  FE3  FE4
CONECT      S5     3 NI1  FE2  FE3
END   
HET    NFS             10
HETNAM     NFS FE(4)-NI(1)-S(5) CLUSTER
FORMUL      NFS    Fe4 Ni1 S5

RESIDUE   NFT     62
CONECT      C46    3 C09  C47  C52
CONECT      C08    3 C09  C07  H08
CONECT      C09    3 C46  C08  C10
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C06  H11
CONECT      C07    3 C08  C06  H07
CONECT      C06    3 C11  C07  C15
CONECT      C15    4 C06  C16  N24  H15
CONECT      C16    4 C15  F35  F36  F37
CONECT      F35    1 C16
CONECT      F36    1 C16
CONECT      F37    1 C16
CONECT      N26    3 C41  C22 HN26
CONECT      C41    4 N26  C44 H411 H412
CONECT      N24    3 C15  C17 HN24
CONECT      C17    4 N24  C18  C22  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      C22    3 N26  C17  O23
CONECT      O23    1 C22
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C50  H48
CONECT      C50    3 C48  C51  S60
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C46  C51  H52
CONECT      S60    4 C50  N63  O61  O62
CONECT      N63    3 S60 H631 H632
CONECT      O61    1 S60
CONECT      O62    1 S60
CONECT      C44    4 C41  N45 H441 H442
CONECT      N45    3 C44 H451 H452
CONECT      H08    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H07    1 C07
CONECT      H15    1 C15
CONECT     HN26    1 N26
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     HN24    1 N24
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT     H631    1 N63
CONECT     H632    1 N63
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 N45
CONECT     H452    1 N45
END   
HET    NFT             62
HETNAM     NFT N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHEN
HETNAM   2 NFT YL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE
FORMUL      NFT    C22 H29 F3 N4 O3 S1

RESIDUE   NFZ     20
CONECT      O4     1 C6
CONECT      C6     3 O4   N4   N3
CONECT      N4     3 C6  HN41 HN42
CONECT      N3     3 C6   N2   HN3
CONECT      N2     2 N3   C5
CONECT      C5     3 N2   C3   H5
CONECT      C3     3 C5   C4   O3
CONECT      C4     3 C3   C2   H4
CONECT      C2     3 C4   C1   H2
CONECT      O3     2 C3   C1
CONECT      C1     3 C2   O3   N1
CONECT      N1     3 C1   O1   O2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
END   
HET    NFZ             20
HETSYN     NFZ 5-NITRO-2-FURALDEHYDE SEMICARBAZONE
HETNAM     NFZ NITROFURAZONE
FORMUL      NFZ    C6 H6 N4 O4

RESIDUE   NG1     35
CONECT      P1     4 OP1  OP2  OP3  O1
CONECT      OP1    2 P1   HP1
CONECT      OP2    2 P1   HP2
CONECT      OP3    1 P1
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 P1   C1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
xxCONECT      HP1    1 OP1
xxCONECT      HP2    1 OP2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NG1             35
HETNAM     NG1 N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE
FORMUL      NG1    C8 H16 N1 O9 P1

RESIDUE   NG6     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N    O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N      3 C2   C7   HN
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   S
CONECT      O7     1 C7
CONECT      S      4 O6   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN     1 N
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     HOS3    1 O3S
END   
HET    NG6             34
HETNAM     NG6 N-ACETYL-D-GALACTOSAMINE 6-SULFATE
FORMUL      NG6    C8 H15 N1 O9 S1

RESIDUE   NGA     30
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NGA             30
HETNAM     NGA N-ACETYL-D-GALACTOSAMINE
FORMUL      NGA    C8 H15 N1 O6

RESIDUE   NGD     73
CONECT      O6A    1 C6A
CONECT      C6A    3 O6A  C5A  N1A
CONECT      C5A    3 C6A  N7A  C4A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C8A  C4A  C1'
CONECT      C4A    3 C5A  N9A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N2A  N1A
CONECT      N2A    3 C2A H2A1 H2A2
CONECT      N1A    3 C6A  C2A HN1A
CONECT      C1'    4 N9A  O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H51  H52
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3     2 PA   PB
CONECT      PB     4 O3   O1B  O2B O5'R
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT     O5'R    2 PB  C5'R
CONECT     C5'R    4O5'R C4'R H5'1 H5'2
CONECT     C4'R    4C5'R C3'R O4'R HC4'
CONECT     C3'R    4C4'R O3'R C2'R HC3'
CONECT     O3'R    2C3'R HO3'
CONECT     C2'R    4C3'R O2'R C1'R HC2'
CONECT     O2'R    2C2'R HO2'
CONECT     O4'R    2C4'R C1'R
CONECT     C1'R    4C2'R O4'R  N1  HC1'
CONECT      N1     3C1'R  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   N7   O7
CONECT      N7     3 C7  HN71 HN72
CONECT      O7     1 C7
CONECT      H8A    1 C8A
CONECT     H2A1    1 N2A
CONECT     H2A2    1 N2A
CONECT     HN1A    1 N1A
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT      H51    1 C5'
CONECT      H52    1 C5'
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
CONECT     H5'1    1C5'R
CONECT     H5'2    1C5'R
CONECT     HC4'    1C4'R
CONECT     HC3'    1C3'R
CONECT     HO3'    1O3'R
CONECT     HC2'    1C2'R
CONECT     HO2'    1O2'R
CONECT     HC1'    1C1'R
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    NGD             73
HETSYN     NGD NICOTINAMIDE GUANINE DINUCLEOTIDE
HETNAM     NGD 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R
HETNAM   2 NGD ,3S,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-
HETNAM   3 NGD 3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOS
HETNAM   4 NGD PHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROX
HETNAM   5 NGD YTETRAHYDROFURAN-2-YL]PYRIDINIUM
FORMUL      NGD    C21 H28 N7 O15 P2 1+

RESIDUE   NGH     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S1
CONECT      O1     2 C3   C7
CONECT      C7     4 O1   H71  H72  H73
CONECT      S1     4 C6   O2   O3   N
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N      3 S1   C9   C10
CONECT      C9     4 N    C12  H91  H92
CONECT      C10    4 N    C11 H101 H102
CONECT      C11    3 C10  N1   O5
CONECT      N1     3 C11  O4   HN1
CONECT      O4     2 N1   HO4
CONECT      O5     1 C11
CONECT      C12    4 C9   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN1    1 N1
CONECT      HO4    1 O4
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    NGH             41
HETNAM     NGH N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC
HETNAM   2 NGH  ACID
FORMUL      NGH    C13 H20 N2 O5 S1

RESIDUE   NGK     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N    O7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      N      3 C2   C7   H
CONECT      O1     2 C1   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   S
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O7     1 C7
CONECT      S      4 O4   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    2 S    H2S
CONECT      O3S    1 S
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H      1 N
CONECT      HA     1 O1
CONECT      HB     1 O3
CONECT      H6     1 O6
CONECT      H2S    1 O2S
END   
HET    NGK             34
HETNAM     NGK 2-(ACETYLAMINO)-2-DEOXY-4-O-SULFO-ALPHA-D-GALACTOPYRANO
HETNAM   2 NGK SE
FORMUL      NGK    C8 H15 N1 O9 S1

RESIDUE   NGL     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N    O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N      3 C2   C7   HN
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      S      4 O4   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN     1 N
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT     HOS3    1 O3S
END   
HET    NGL             34
HETNAM     NGL ACETYLGALACTOSAMINE-4-SULFATE
FORMUL      NGL    C8 H15 N1 O9 S1

RESIDUE   NGM    105
CONECT      C1     3 C2   C16  O1
CONECT      C2     3 C1   C3   C34
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C17  O4
CONECT      C5     3 C17  C18  O5
CONECT      C6     3 C18  C19  O6
CONECT      C7     4 C8   C19  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C14  C20  H10
CONECT      C11    3 C20  C21  H11
CONECT      C12    3 C16  C21  O12
CONECT      C13    4 C9  H131 H132 H133
CONECT      C14    3 C10  O10  O14
CONECT      C15    4 O10 H151 H152 H153
CONECT      C16    3 C1   C12  C17
CONECT      C17    3 C4   C5   C16
CONECT      C18    3 C5   C6   C21
CONECT      C19    3 C6   C7   C20
CONECT      C20    3 C10  C11  C19
CONECT      C21    3 C11  C12  C18
CONECT      C22    4 C34 H221 H222 H223
CONECT      C23    4 N1  H231 H232 H233
CONECT      C24    4 N1  H241 H242 H243
CONECT      C25    4 C5' H251 H252 H253
CONECT      C26    4 O4' H261 H262 H263
CONECT      C27    4 O3' H271 H272 H273
CONECT      C28    4 C3' H281 H282 H283
CONECT      C29    4 O2' H291 H292 H293
CONECT      C30    4 C31  O1   O2   H30
CONECT      C31    4 C30  C32  O15  H31
CONECT      C32    4 C31  C33  N1   H32
CONECT      C33    4 C32  C34  O16  H33
CONECT      C34    4 C2   C22  C33  O2
CONECT      C1'    4 C2'  O7   O1'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C28  C2'  C4'  O3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C25  C4'  O1'  H5'
CONECT      N1     3 C23  C24  C32
CONECT      O1     2 C1   C30
CONECT      O2     2 C30  C34
CONECT      O4     2 C4   HO4
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   HO9
CONECT      O10    2 C14  C15
CONECT      O14    1 C14
CONECT      O12    1 C12
CONECT      O15    2 C31  H15
CONECT      O16    2 C33  H16
CONECT      O1'    2 C1'  C5'
CONECT      O2'    2 C29  C2'
CONECT      O3'    2 C27  C3'
CONECT      O4'    2 C26  C4'
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT      H15    1 O15
CONECT      H16    1 O16
END   
HET    NGM            105
HETNAM     NGM NOGALAMYCIN
FORMUL      NGM    C39 H49 N1 O16

RESIDUE   NGN      1
END   
HET    NGN              1
HETNAM     NGN NITROGEN
FORMUL      NGN    N1

RESIDUE   NGO     28
CONECT      C1     4 C2   O1   O5   HC1
CONECT      C2     4 C1   C3   N2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   O5   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      C7     3 C8   N2   O1
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT      N2     3 C2   C7   HN
CONECT      O1     2 C1   C7
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HN     1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NGO             28
HETSYN     NGO N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE
HETNAM     NGO 2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D-GLUCOPYRANOSO
HETNAM   2 NGO )[2,1-D]-1,3-OXAZOLE
FORMUL      NGO    C8 H14 N1 O5 1+

RESIDUE   NGP    108
CONECT      C1     3 C2   C16  O1
CONECT      C2     3 C1   C3   C34
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C17  O4
CONECT      C5     3 C17  C18  O5
CONECT      C6     3 C18  C19  O6
CONECT      C7     4 C8   C19  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C14  C20  H10
CONECT      C11    3 C20  C21  H11
CONECT      C12    3 C16  C21  O12
CONECT      C13    4 C9  H131 H132 H133
CONECT      C14    3 C10  O10  O14
CONECT      C15    4 O10 H151 H152 H153
CONECT      C16    3 C1   C12  C17
CONECT      C17    3 C4   C5   C16
CONECT      C18    3 C5   C6   C21
CONECT      C19    4 C6   C7   C20 H119
CONECT      C20    3 C10  C11  C19
CONECT      C21    4 C11  C12  C18 H221
CONECT      C22    4 C34 H22A H222 H223
CONECT      C23    4 N1  H231 H232 H233
CONECT      C24    4 N1  H241 H242 H243
CONECT      C25    4 C5' H251 H252 H253
CONECT      C26    4 O4' H261 H262 H263
CONECT      C27    4 O3' H271 H272 H273
CONECT      C28    4 C3' H281 H282 H283
CONECT      C29    4 O2' H291 H292 H293
CONECT      C30    4 C31  O1   O2   H30
CONECT      C31    4 C30  C32  O15  H31
CONECT      C32    4 C31  C33  N1   H32
CONECT      C33    4 C32  C34  O16  H33
CONECT      C34    4 C2   C22  C33  O2
CONECT      C1'    4 C2'  O7   O1'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C28  C2'  C4'  O3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C25  C4'  O1'  H5'
CONECT      N1     4 C23  C24  C32  HN1
CONECT      O1     2 C1   C30
CONECT      O2     2 C30  C34
CONECT      O4     2 C4   HO4
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   HO9
CONECT      O10    2 C14  C15
CONECT      O14    1 C14
CONECT      O12    1 C12
CONECT      O15    2 C31  H15
CONECT      O16    2 C33  H16
CONECT      O1'    2 C1'  C5'
CONECT      O2'    2 C29  C2'
CONECT      O3'    2 C27  C3'
CONECT      O4'    2 C26  C4'
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H119    1 C19
CONECT     H221    1 C21
CONECT     H22A    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HN1    1 N1
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT      H15    1 O15
CONECT      H16    1 O16
END   
HET    NGP            108
HETNAM     NGP NOGALAMYCIN (PROTONATED FORM)
FORMUL      NGP    C39 H52 N1 O16 1+

RESIDUE   NGS     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   S
CONECT      N      3 C2   C    HN
CONECT      C      3 N    O    CH3
CONECT      O      1 C
CONECT      CH3    4 C   HH31 HH32 HH33
CONECT      S      4 O6   O7   O8   O9
CONECT      O7     1 S
CONECT      O8     1 S
CONECT      O9     2 S    HO2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HN     1 N
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
CONECT      HO2    1 O9
END   
HET    NGS             34
HETNAM     NGS N-ACETYL-D-GLUCOSAMINE-6-SULFATE GROUP
FORMUL      NGS    C8 H15 N1 O9 S1

RESIDUE   NGT     27
CONECT      C1     4 C2   S1   O5   HC1
CONECT      C2     4 C1   C3   N2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   O5   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      C7     3 C8   N2   S1
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT      N2     2 C2   C7
CONECT      S1     2 C1   C7
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NGT             27
HETNAM     NGT 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETR
HETNAM   2 NGT AHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL
FORMUL      NGT    C8 H13 N1 O4 S1

RESIDUE   NGU    106
CONECT      C1     3 C2   C21  O1
CONECT      C2     3 C1   C3   C34
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C16  O4
CONECT      C5     3 C16  C17  O5
CONECT      C6     3 C17  C18  O6
CONECT      C7     4 C8   C18  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C14  C19  H10
CONECT      C11    3 C19  C20  H11
CONECT      C12    3 C20  C21  O12
CONECT      C13    4 C9  H131 H132 H133
CONECT      C14    3 C10  O10  O14
CONECT      C15    4 O10 H151 H152 H153
CONECT      C16    3 C4   C5   C21
CONECT      C17    3 C5   C6   C20
CONECT      C18    3 C6   C7   C19
CONECT      C19    3 C10  C11  C18
CONECT      C20    3 C11  C12  C17
CONECT      C21    3 C1   C12  C16
CONECT      O1     2 C1   C30
CONECT      O4     2 C4   HO4
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   HO9
CONECT      O10    2 C14  C15
CONECT      O14    1 C14
CONECT      O12    1 C12
CONECT      C1'    4 O7   C2'  O1'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  C28  O3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C25  O1'  H5'
CONECT      C25    4 C5' H251 H252 H253
CONECT      C26    4 O4' H261 H262 H263
CONECT      C27    4 O3' H271 H272 H273
CONECT      C28    4 C3' H281 H282 H283
CONECT      C29    4 O2' H291 H292 H293
CONECT      O1'    2 C1'  C5'
CONECT      O2'    2 C2'  C29
CONECT      O3'    2 C3'  C27
CONECT      O4'    2 C4'  C26
CONECT      C30    4 O1   C31  O2   H30
CONECT      C31    4 C30  C32  O15  H31
CONECT      C32    4 C31  C33  N1   H32
CONECT      C33    4 C32  C34  O16  H33
CONECT      C34    4 C2   C33  C22  O2
CONECT      C22    4 C34 H221 H222 H223
CONECT      C23    4 N1   O23 H231 H232
CONECT      C24    4 N1  H241 H242 H243
CONECT      N1     3 C32  C23  C24
CONECT      O2     2 C30  C34
CONECT      O15    2 C31  H15
CONECT      O16    2 C33  H16
CONECT      O23    2 C23  H23
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H15    1 O15
CONECT      H16    1 O16
CONECT      H23    1 O23
END   
HET    NGU            106
HETNAM     NGU U-58872, HYDROXY DERIVATIVE OF NOGALAMYCIN
FORMUL      NGU    C39 H49 N1 O17

RESIDUE   NGV     42
CONECT      O17    1 C14
CONECT      C14    3 O17  O16  C10
CONECT      O16    2 C14  C15
CONECT      C15    4 O16 H151 H152 H153
CONECT      C10    3 C14  C9   C19
CONECT      C9     3 C10  C13  C8
CONECT      C13    4 C9  H131 H132 H133
CONECT      C8     4 C9   C7   H81  H82
CONECT      C19    3 C10  C20  C11
CONECT      C20    3 C19  C7   C6
CONECT      C7     3 C8   C20  O22
CONECT      O22    1 C7
CONECT      C11    3 C19  C18  H11
CONECT      C18    3 C11  C17  C12
CONECT      C17    3 C18  C5   C6
CONECT      C5     3 C17  O20  C16
CONECT      O20    1 C5
CONECT      C6     3 C20  C17  O21
CONECT      O21    2 C6   H21
CONECT      C12    3 C18  O18  C21
CONECT      O18    1 C12
CONECT      C21    3 C12  C1   C16
CONECT      C1     3 C21  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C16    3 C5   C21  C4
CONECT      C4     3 C3   C16  O19
CONECT      O19    2 C4   H19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H21    1 O21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H19    1 O19
END   
HET    NGV             42
HETSYN     NGV NOGALAVIKETONE
HETNAM     NGV METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11-TE
HETNAM   2 NGV TRAHYDROTETRACENE-1-CARBOXYLATE
FORMUL      NGV    C21 H14 O7

RESIDUE   NGZ     30
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HB
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HB     1 O4
CONECT      HO6    1 O6
CONECT      HO1    1 O1
END   
HET    NGZ             30
HETNAM     NGZ 2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSE
FORMUL      NGZ    C8 H15 N1 O6

RESIDUE    NH      2
CONECT      N      1 H
CONECT      H      1 N
END   
HET    NH               2
HETNAM     NH  AMINO SUBSTITUTION GROUP
FORMUL      NH     H1 N1

RESIDUE   NH1     72
CONECT      O4     2 C23  H37
CONECT      C23    3 O4   C20  C25
CONECT      C20    3 C23  C17  H35
CONECT      C17    3 C20  C29  H34
CONECT      C29    3 C17  C14  C8
CONECT      C14    3 C29  C25  H33
CONECT      C25    3 C23  C14  H36
CONECT      C8     4 C29  C7   H6   H7
CONECT      C7     4 C8   C3   H4   H5
CONECT      C3     4 C7   O2   C4   C22
CONECT      O2     2 C3   C1
CONECT      C1     3 O2   O1   C6
CONECT      O1     1 C1
CONECT      C6     3 C1   S1   C5
CONECT      S1     2 C6   C21
CONECT      C21    3 S1   C24  C18
CONECT      C24    3 C21  C12  H9
CONECT      C12    3 C24  C2   C11
CONECT      C2     3 C12  N1   C15
CONECT      N1     3 C2   H13  H14
CONECT      C15    3 C2   C18  H8
CONECT      C18    3 C21  C15  C26
CONECT      C26    4 C18  C10  C27  C9
CONECT      C10    4 C26  H15  H16  H17
CONECT      C27    4 C26  H18  H19  H20
CONECT      C9     4 C26  H21  H22  H23
CONECT      C11    4 C12  H10  H11  H12
CONECT      C5     3 C6   O3   C4
CONECT      O3     2 C5   H3
CONECT      C4     4 C3   C5   H1   H2
CONECT      C22    4 C3   C13  C19  H32
CONECT      C13    4 C22  C28  H24  H25
CONECT      C28    4 C13  C16  H26  H27
CONECT      C16    4 C28  C19  H28  H29
CONECT      C19    4 C22  C16  H30  H31
CONECT      H37    1 O4
CONECT      H35    1 C20
CONECT      H34    1 C17
CONECT      H33    1 C14
CONECT      H36    1 C25
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H9     1 C24
CONECT      H13    1 N1
CONECT      H14    1 N1
CONECT      H8     1 C15
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H3     1 O3
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H32    1 C22
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C19
CONECT      H31    1 C19
END   
HET    NH1             72
HETNAM     NH1 3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-CYCL
HETNAM   2 NH1 OPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-5,6-DI
HETNAM   3 NH1 HYDRO-PYRAN-2-ONE
FORMUL      NH1    C29 H37 N1 O4 S1

RESIDUE   NH2      3
CONECT      N      2 HN1  HN2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    NH2              3
HETNAM     NH2 AMINO GROUP
FORMUL      NH2    H2 N1

RESIDUE   NH3      4
CONECT      N      3 HN1  HN2  HN3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    NH3              4
HETNAM     NH3 AMMONIA
FORMUL      NH3    H3 N1

RESIDUE   NH4      5
CONECT      N      4 HN1  HN2  HN3  HN4
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      HN4    1 N
END   
HET    NH4              5
HETNAM     NH4 AMMONIUM ION
FORMUL      NH4    H4 N1 1+

RESIDUE   NHB     41
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N11  H10
CONECT      N11    2 C10  C6
CONECT      C6     3 C7   N11  C4
CONECT      C4     3 C6   S5   C3
CONECT      S5     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 S5   C2   S12
CONECT      S12    4 C1   O13  O14  N15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      N15    3 S12  C16  C17
CONECT      C16    4 N15 H161 H162 H163
CONECT      C17    3 N15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  C23
CONECT      C23    3 C20  O25  N24
CONECT      O25    1 C23
CONECT      N24    3 C23  O26  H24
CONECT      O26    2 N24  H26
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H24    1 N24
CONECT      H26    1 O26
END   
HET    NHB             41
HETNAM     NHB N-HYDROXY-4-(METHYL{[5-(2-PYRIDINYL)-2-THIENYL]SULFONYL
HETNAM   2 NHB }AMINO)BENZAMIDE
FORMUL      NHB    C17 H15 N3 O4 S2

RESIDUE   NHD     70
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  O6A  N1A
CONECT      O6A    2 C6A  H6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT      H6A    1 O6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    NHD             70
HETNAM     NHD NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE
FORMUL      NHD    C21 H26 N6 O15 P2

RESIDUE   NHE     30
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  C6'  N   HC'1
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      N      3 C1'  C1   HN
CONECT      C1     4 N    C2  HC11 HC12
CONECT      C2     4 C1   S   HC21 HC22
CONECT      S      4 C2   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      C5'    4 C6'  C4' H5'1 H5'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HC'1    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      HN     1 N
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HO3    1 O3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    NHE             30
HETSYN     NHE N-CYCLOHEXYLTAURINE; CHES
HETNAM     NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID
FORMUL      NHE    C8 H17 N1 O3 S1

RESIDUE   NHM    128
CONECT      N6A    3 C6A HN61 HN62
CONECT      C6A    3 N6A  N1A  C5A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C6A  C4A  N7A
CONECT      N9A    3 C4A  C8A  C1X
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      CEM    4 CDM HEM1 HEM2 HEM3
CONECT      CAM    4 CBM  C9M HAM1 HAM2
CONECT      CBM    4 CAM  CCM HBM1 HBM2
CONECT      CCM    4 CBM  CDM HCM1 HCM2
CONECT      CDM    4 CEM  CCM HDM1 HDM2
CONECT      C9M    4 CAM  C8M H9M1 H9M2
CONECT      C8M    4 C9M  C7M H8M1 H8M2
CONECT      C7M    4 C8M  C6M H7M1 H7M2
CONECT      C6M    4 C7M  C5M H6M1 H6M2
CONECT      C2M    4 C3M  C1M H2M1 H2M2
CONECT      C3M    4 C2M  C4M H3M1 H3M2
CONECT      C4M    4 C3M  C5M H4M1 H4M2
CONECT      C5M    4 C6M  C4M H5M1 H5M2
CONECT      C1M    3 C2M  O1M  CP
CONECT      O1M    1 C1M
CONECT      CP     4 C1M  S1   HP1  HP2
CONECT      P3X    4 O7A  O8A  O9A  O3X
CONECT      O7A    2 P3X HO7A
CONECT      O8A    2 P3X HO8A
CONECT      O9A    1 P3X
CONECT      O3X    2 P3X  C3X
CONECT      S1     2 CP   C2
CONECT      N4     3 C5   C3   HN4
CONECT      C5     3 N4   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O9   C10
CONECT      O9     1 C9
CONECT      C13    4 C11 H131 H132 H133
CONECT      C11    4 C13  C14  C12  C10
CONECT      C14    4 C11 H141 H142 H143
CONECT      C12    4 C11  O6A H121 H122
CONECT      P1A    4 O2A  O1A  O3A  O5X
CONECT      O2A    1 P1A
CONECT      O1A    2 P1A HO1A
CONECT      O3A    2 P1A  P2A
CONECT      O5X    2 P1A  C5X
CONECT      C4X    4 O4X  C3X  C5X  H4X
CONECT      O4X    2 C4X  C1X
CONECT      C1X    4 N9A  O4X  C2X  H1X
CONECT      C2X    4 C1X  O2X  C3X  H2X
CONECT      O2X    2 C2X HO2X
CONECT      C3X    4 O3X  C4X  C2X  H3X
CONECT      C5X    4 O5X  C4X H5X1 H5X2
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HO5A
CONECT      O6A    2 C12  P2A
CONECT      C10    4 C9   C11  O10  H10
CONECT      O10    2 C10  HOA
CONECT      C3     4 N4   C2   H31  H32
CONECT      C2     4 S1   C3   H21  H22
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H2A    1 C2A
CONECT      H8A    1 C8A
CONECT     HEM1    1 CEM
CONECT     HEM2    1 CEM
CONECT     HEM3    1 CEM
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HCM1    1 CCM
CONECT     HCM2    1 CCM
CONECT     HDM1    1 CDM
CONECT     HDM2    1 CDM
CONECT     H9M1    1 C9M
CONECT     H9M2    1 C9M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H6M1    1 C6M
CONECT     H6M2    1 C6M
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT      HP1    1 CP
CONECT      HP2    1 CP
xxCONECT     HO7A    1 O7A
xxCONECT     HO8A    1 O8A
CONECT      HN4    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT     HO1A    1 O1A
CONECT      H4X    1 C4X
CONECT      H1X    1 C1X
CONECT      H2X    1 C2X
CONECT     HO2X    1 O2X
CONECT      H3X    1 C3X
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
xxCONECT     HO5A    1 O5A
CONECT      H10    1 C10
CONECT      HOA    1 O10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    NHM            128
HETNAM     NHM S-(2-OXO)PENTADECYLCOA
FORMUL      NHM    C36 H64 N7 O17 P3 S1

RESIDUE   NHN    113
CONECT      C1     4 C2   C9   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C8   O11
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C6   C7   H8
CONECT      C9     3 C1   O10  N15
CONECT      O10    1 C9
CONECT      O11    2 C6   C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C29
CONECT      N15    3 C9   C16  H15
CONECT      C16    4 N15  C17  C23  H16
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    4 C17  C20 H181 H182
CONECT      C19    4 C17  C21 H191 H192
CONECT      C20    4 C18  C22 H201 H202
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C20  C21 H221 H222
CONECT      C23    3 C16  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  C27
CONECT      C26    4 N25  C29 H261 H262
CONECT      C27    4 N25  C28  C30  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 O14  C26  C28  H29
CONECT      C30    3 C27  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  H32
CONECT      C33    4 N32  C34  C38  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT      O37    1 C38
CONECT      C38    3 C33  O37  C44
CONECT      O39    1 C44
CONECT      N40    3 C41  C44  H40
CONECT      C41    4 N40  C42 H411 H412
CONECT      C42    3 C41  O43  N45
CONECT      O43    1 C42
CONECT      C44    3 C38  O39  N40
CONECT      N45    3 C42  C46  H45
CONECT      C46    4 N45  C47  C53  H46
CONECT      C47    3 C46  C48  C49
CONECT      C48    3 C47  C50  H48
CONECT      C49    3 C47  C51  H49
CONECT      C50    3 C48  C52  H50
CONECT      C51    3 C49  C52  H51
CONECT      C52    3 C50  C51  H52
CONECT      C53    3 C46  O54  N55
CONECT      O54    1 C53
CONECT      N55    3 C53  C56  C57
CONECT      C56    4 N55 H561 H562 H563
CONECT      C57    4 N55 H571 H572 H573
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 N15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H32    1 N32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H40    1 N40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H45    1 N45
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
END   
HET    NHN            113
HETNAM     NHN (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLA
HETNAM   2 NHN MINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO)
HETNAM   3 NHN ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[
HETNAM   4 NHN 14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE
FORMUL      NHN    C42 H56 N6 O9

RESIDUE   NHO     89
CONECT      PA     4 O1A  O2A  O5'  OPP
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H2
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      OPP    2 PA   PN
CONECT      PN     4 OPP  O1N  O2N  O5B
CONECT      O1N    2 PN   H1N
CONECT      O2N    1 PN
CONECT      O5B    2 PN   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  H4
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  H5
CONECT      C1B    4 O4B  C2B  N1N  H1B
CONECT      N1N    3 C1B  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C4N    3 C3N  C5N  C5R
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      O5R    2 C5R  H1
CONECT      C5R    4 C4N  O5R  C4R  H5R
CONECT      C4R    3 C5R  O4R  C3R
CONECT      O4R    1 C4R
CONECT      C3R    4 C4R  C2R H3R1 H3R2
CONECT      C2R    4 C3R  N1R  C1R  H2R
CONECT      N1R    3 C2R H1R1 H1R2
CONECT      C1R    3 C2R  O1R  OR
CONECT      O1R    2 C1R  H1R
CONECT      OR     1 C1R
xxCONECT      H1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H1'    1 C1'
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
xxCONECT      H1N    1 O1N
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H4     1 O3B
CONECT      H2B    1 C2B
CONECT      H5     1 O2B
CONECT      H1B    1 C1B
CONECT      H2N    1 C2N
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT      H1     1 O5R
CONECT      H5R    1 C5R
CONECT     H3R1    1 C3R
CONECT     H3R2    1 C3R
CONECT      H2R    1 C2R
CONECT     H1R1    1 N1R
CONECT     H1R2    1 N1R
CONECT      H1R    1 O1R
END   
HET    NHO             89
HETNAM     NHO NICOTINAMIDE-ADENINE-DINUCLEOTIDE-5-HYDROXY-4-OXONORVAL
HETNAM   2 NHO INE
FORMUL      NHO    C26 H35 N8 O18 P2 1+

RESIDUE   NHP     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   S1
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C3  HN11 HN12
CONECT      S1     2 C2   C7
CONECT      C7     4 S1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   P1  H101 H102
CONECT      P1     4 C10  O1   O2   O3
CONECT      O1     2 P1   HO1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
END   
HET    NHP             32
HETNAM     NHP 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID
FORMUL      NHP    C10 H16 N1 O3 P1 S1

RESIDUE   NHQ    127
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C6A    3 N6A  N1A  C5A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C6A  C4A  N7A
CONECT      N9A    3 C4A  C8A  C1X
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      CEM    4 CDM  N52 HEM1 HEM2
CONECT      CBM    4 CCM  N51 HBM1 HBM2
CONECT      CCM    4 CBM  CDM HCM1 HCM2
CONECT      CDM    4 CEM  CCM HDM1 HDM2
CONECT      C9M    4 C8M  N52 H9M1 H9M2
CONECT      C8M    4 C9M  C7M H8M1 H8M2
CONECT      C7M    4 C8M  N53 H7M1 H7M2
CONECT      C3M    4 C4M  N51 H3M1 H3M2
CONECT      C4M    4 C3M  C5M H4M1 H4M2
CONECT      C5M    4 C4M  N50 H5M1 H5M2
CONECT      C1M    3 O1M  CP   N50
CONECT      O1M    1 C1M
CONECT      CP     4 C1M  S1  HPC1 HPC2
CONECT      P3X    4 O7A  O8A  O9A  O3X
CONECT      O7A    2 P3X  H7A
CONECT      O8A    2 P3X  HA
CONECT      O9A    1 P3X
CONECT      O3X    2 P3X  C3X
CONECT      S1     2 CP   C2
CONECT      N4     3 C5   C3   H4
CONECT      C5     3 N4   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   N8  H7C1 H7C2
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   O9   C10
CONECT      O9     1 C9
CONECT      C13    4 C11 H131 H132 H133
CONECT      C11    4 C13  C14  C12  C10
CONECT      C14    4 C11 H141 H142 H143
CONECT      C12    4 C11  O6A H121 H122
CONECT      P1A    4 O2A  O1A  O3A  O5X
CONECT      O2A    2 P1A  HB
CONECT      O1A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      O5X    2 P1A  C5X
CONECT      C4X    4 O4X  C3X  C5X  H4X
CONECT      O4X    2 C4X  C1X
CONECT      C1X    4 N9A  O4X  C2X  H1X
CONECT      C2X    4 C1X  O2X  C3X  H2X
CONECT      O2X    2 C2X  HC
CONECT      C3X    4 O3X  C4X  C2X  H3X
CONECT      C5X    4 O5X  C4X H5X1 H5X2
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A  H4A
CONECT      O5A    1 P2A
CONECT      O6A    2 C12  P2A
CONECT      C10    4 C9   C11  O10  H10
CONECT      O10    2 C10  HD
CONECT      C3     4 N4   C2  H3C1 H3C2
CONECT      C2     4 S1   C3  H2C1 H2C2
CONECT      N53    3 C7M H531 H532
CONECT      N52    3 CEM  C9M  H52
CONECT      N51    3 CBM  C3M  H51
CONECT      N50    3 C5M  C1M  H50
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT      H8A    1 C8A
CONECT      H1X    1 C1X
CONECT     HEM1    1 CEM
CONECT     HEM2    1 CEM
CONECT     HDM1    1 CDM
CONECT     HDM2    1 CDM
CONECT      H52    1 N52
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HCM1    1 CCM
CONECT     HCM2    1 CCM
CONECT      H51    1 N51
CONECT     H9M1    1 C9M
CONECT     H9M2    1 C9M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H531    1 N53
CONECT     H532    1 N53
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT      H50    1 N50
CONECT     HPC1    1 CP
CONECT     HPC2    1 CP
xxCONECT      H7A    1 O7A
CONECT      HA     1 O8A
CONECT      H3X    1 C3X
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 N8
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HB     1 O2A
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
CONECT      H4X    1 C4X
CONECT      H2X    1 C2X
CONECT      HC     1 O2X
xxCONECT      H4A    1 O4A
CONECT      HD     1 O10
END   
HET    NHQ            127
HETSYN     NHQ N1-ACETYLSPERMINE-S-COA
HETNAM     NHQ (3R)-27-AMINO-3-HYDROXY-2,2-DIMETHYL-4,8,14-TRIOXO-12-T
HETNAM   2 NHQ HIA-5,9,15,19,24-PENTAAZAHEPTACOS-1-YL [(2S,3R,4S,5S)-5
HETNAM   3 NHQ -(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETR
HETNAM   4 NHQ AHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
FORMUL      NHQ    C33 H62 N11 O17 P3 S1

RESIDUE   NHR     57
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HNA1 HNA2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     2 C4   H4O
CONECT      C4A    3 C4   C8A  C5
CONECT      C8A    3 N1   C4A  C8
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C9     4 C10  C6   H91  H92
CONECT      C10    4 C9   CA1  C14 H101
CONECT      CA1    3 C10  OA1  OA2
CONECT      OA1    1 CA1
CONECT      C6     3 C7   C9   C5
CONECT      C5     3 C4A  C6   H5
CONECT      C16    3 C11  C15 H161
CONECT      C11    3 C16  C17  C12
CONECT      C17    3 C11  O17  N
CONECT      O17    1 C17
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C16  C14 H151
CONECT      N      3 C17  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE1
CONECT      OT     2 C    HOT
CONECT      OA2    2 CA1 HOA1
CONECT     HNA1    1 NA2
CONECT     HNA2    1 NA2
CONECT      H4O    1 O4
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT      H5     1 C5
CONECT     H161    1 C16
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE1    1 OE2
CONECT      HOT    1 OT
xxCONECT     HOA1    1 OA2
END   
HET    NHR             57
HETSYN     NHR (10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID
HETNAM     NHR 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-E
HETNAM   2 NHR THYL]-BENZOYLAMINO}-PENTANEDIOIC ACID
FORMUL      NHR    C23 H22 N4 O8

RESIDUE   NHS     57
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  C8
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C14  CA1  H10
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CA1    3 C10  OA1  OA2
CONECT      OA1    2 CA1  HXT
CONECT      OA2    1 CA1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
xxCONECT      HXT    1 OA1
END   
HET    NHS             57
HETNAM     NHS 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID
FORMUL      NHS    C23 H22 N4 O8

RESIDUE   NHY      9
CONECT      O2     1 C
CONECT      C      3 O2   N2   N1
CONECT      N2     3 C   HN21 HN22
CONECT      N1     3 C    O1   HN1
CONECT      O1     2 N1   HO1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      HO1    1 O1
END   
HET    NHY              9
HETSYN     NHY 1-HYDROXYUREA
HETNAM     NHY N-HYDROXYUREA
FORMUL      NHY    C1 H4 N2 O2

RESIDUE    NI      1
END   
HET    NI               1
HETNAM     NI  NICKEL (II) ION
FORMUL      NI     Ni1 2+

RESIDUE   NI1      4
CONECT      NI     1 O1
CONECT      O1     3 NI  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    NI1              4
HETNAM     NI1 NICKEL ION, 1 WATER COORDINATED
FORMUL      NI1    H2 Ni1 O1 2+

RESIDUE   NI2      7
CONECT      NI     2 O1   O2
CONECT      O1     3 NI  HO11 HO12
CONECT      O2     3 NI  HO13 HO14
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO13    1 O2
CONECT     HO14    1 O2
END   
HET    NI2              7
HETNAM     NI2 NICKEL (II) ION, 2 WATERS COORDINATED
FORMUL      NI2    H4 Ni1 O2 2+

RESIDUE   NI3     10
CONECT      NI     3 O1   O2   O3
CONECT      O1     3 NI  HO11 HO12
CONECT      O2     3 NI  HO21 HO22
CONECT      O3     3 NI  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    NI3             10
HETNAM     NI3 NICKEL (II) ION, 3 WATERS COORDINATED
FORMUL      NI3    H6 Ni1 O3 2+

RESIDUE   NIA     35
CONECT      O8     2 P    HO8
CONECT      P      4 O8   O6   O7   O5'
CONECT      O6     1 P
CONECT      O7     2 P    HO7
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H2
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C5   C2
CONECT      C5     3 N1   N6   C4
CONECT      N6     3 C5  HN61 HN62
CONECT      C4     3 C5   N7   N3
CONECT      N7     3 C4   O72  O71
CONECT      O72    1 N7
CONECT      O71    1 N7
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H3
xxCONECT      HO8    1 O8
xxCONECT      HO7    1 O7
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
END   
HET    NIA             35
HETSYN     NIA 4-NITRO-5-AMINOIMIDAZOLE RIBONUCLEOTIDE; NITRO AIR
HETNAM     NIA ((2R,3S,4R,5R)-5-(5-AMINO-4-NITRO-1H-IMIDAZOL-1-YL)-3,4
HETNAM   2 NIA -DIHYDROXYTETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPH
HETNAM   3 NIA ATE
FORMUL      NIA    C8 H13 N4 O9 P1

RESIDUE   NIC     20
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   O7   H2
CONECT      C3     4 C2   C4   N6   H3
CONECT      O7     2 C2   HO7
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      N6     3 C3   O5   O6
CONECT      O5     1 N6
CONECT      O6     1 N6
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO7    1 O7
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
END   
HET    NIC             20
HETNAM     NIC NITROISOCITRIC ACID
FORMUL      NIC    C5 H7 N1 O7

RESIDUE   NID     18
CONECT      C2     3 C7   C3   N
CONECT      C7     3 C2   C1   C6
CONECT      C1     3 C7   C9   H1
CONECT      C9     3 C1   C8   H9
CONECT      C8     3 C9   O1   C6
CONECT      O1     1 C8
CONECT      C6     3 C7   C8   C5
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      N      3 C2   ON1  ON2
CONECT      ON1    1 N
CONECT      ON2    1 N
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    NID             18
HETNAM     NID 4-NITRO-INDEN-1-ONE
FORMUL      NID    C9 H5 N1 O3

RESIDUE   NIG     22
CONECT      O1     1 C
CONECT      NF     2 CF   HNF
CONECT      CF     3 NF   N    HF
CONECT      N      3 CF   CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      C      3 O1   CA   O2
CONECT      O2     2 C    HO2
CONECT      HNF    1 NF
CONECT      HF     1 CF
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    NIG             22
HETSYN     NIG N-FORMIMINO-L-GLUTAMATE
HETNAM     NIG N-(IMINOMETHYL)-L-GLUTAMIC ACID
FORMUL      NIG    C6 H10 N2 O4

RESIDUE   NIK     16
CONECT      O1     3 NI   H11  H12
CONECT      O2     3 NI   H21  H22
CONECT      O3     3 NI   H31  H32
CONECT      O4     3 NI   H41  H42
CONECT      O5     3 NI   H51  H52
CONECT      H11    1 O1
CONECT      H12    1 O1
CONECT      H21    1 O2
CONECT      H22    1 O2
CONECT      H31    1 O3
CONECT      H32    1 O3
CONECT      H41    1 O4
CONECT      H42    1 O4
CONECT      H51    1 O5
CONECT      H52    1 O5
END   
HET    NIK             16
HETNAM     NIK PENTAAQUANICKEL
FORMUL      NIK    H10 Ni1 O5 2+

RESIDUE   NIM     33
CONECT      O4     1 N2
CONECT      N2     3 O4   O3   C5
CONECT      O3     1 N2
CONECT      C5     3 N2   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   C7
CONECT      N1     3 C2   S1   HN1
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     4 S1  H11A H12A H13A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O5
CONECT      O5     2 C7   C8
CONECT      C8     3 O5   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    NIM             33
HETSYN     NIM NIMESULIDE
HETNAM     NIM 4-NITRO-2-PHENOXYMETHANESULFONANILIDE
FORMUL      NIM    C13 H12 N2 O5 S1

RESIDUE   NIN     16
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   O21  O22
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   O41  O42
CONECT      O41    1 N4
CONECT      O42    1 N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    NIN             16
HETNAM     NIN DINITROPHENYLENE
FORMUL      NIN    C6 H4 N2 O4

RESIDUE   NIO     14
CONECT      N      2 C1   C5
CONECT      C1     3 N    C2   H1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N    C4   H5
CONECT      C6     3 C2   O1   O2
CONECT      O1     1 C6
CONECT      O2     2 C6   HO2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO2    1 O2
END   
HET    NIO             14
HETNAM     NIO NICOTINIC ACID
FORMUL      NIO    C6 H5 N1 O2

RESIDUE   NIP     39
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   O3A  O3B
CONECT      O3A    1 N3
CONECT      O3B    1 N3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   I5   C6
CONECT      I5     1 C5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O15  O16
CONECT      O15    1 C15
CONECT      O16    1 C15
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    NIP             39
HETNAM     NIP 4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPRO
HETNAM   2 NIP IC ACID ANION
FORMUL      NIP    C14 H16 I1 N2 O6 1-

RESIDUE   NIR     35
CONECT      N1     3 C6  H1N1 H1N2
CONECT      C4     4 C5   N9   H4   H41
CONECT      C5     4 C4   C6   C4N  H55
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      C8     4 N9   C5N  H8   H81
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      C4N    3 C5   C5N  H4N
CONECT      O3'    2 C3'  HA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5N    3 C8   C4N  H5N
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H4     1 C4
CONECT      H41    1 C4
CONECT      H55    1 C5
CONECT      H8     1 C8
CONECT      H81    1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H3'    1 C3'
CONECT      H4N    1 C4N
CONECT      HA     1 O3'
CONECT      H4'    1 C4'
CONECT      H5N    1 C5N
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    NIR             35
HETNAM     NIR 3-(AMINOCARBONYL)-1-[(3R,4S,5R)-3,4-DIHYDROXY-5-METHYLT
HETNAM   2 NIR ETRAHYDRO-2-FURANYL]PYRIDINIUM
FORMUL      NIR    C11 H18 N2 O4

RESIDUE   NIS     13
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C4   N3   H2
CONECT      C4     4 C2   H41  H42  H43
CONECT      N3     3 C2   O6   O5
CONECT      O6     1 N3
CONECT      O5     1 N3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    NIS             13
HETNAM     NIS 2-NITROPROPANE
FORMUL      NIS    C3 H7 N1 O2

RESIDUE   NIT     16
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   ON1  ON2
CONECT      ON1    1 N4
CONECT      ON2    1 N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    NIT             16
HETSYN     NIT PARANITROANILINE
HETNAM     NIT 4-NITROANILINE
FORMUL      NIT    C6 H6 N2 O2

RESIDUE   NIU     44
CONECT      CA     3 CA2  CA6  CG1
CONECT      CA2    3 CA   OA2  OA3
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      CA4    3 OA3  CA5  CD1
CONECT      CA5    3 CA4  CA6  CD5
CONECT      CA6    3 CA   CA5  OA6
CONECT      OA6    2 CA6  HO6
CONECT      CB1    3 CB2  CB6  CG1
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CG1    4 CA   CB1  CG2  HG1
CONECT      CG2    4 CG1  CG3 HG21 HG22
CONECT      CG3    4 CG2 HG31 HG32 HG33
CONECT      CD1    4 CA4  CD2 HD11 HD12
CONECT      CD2    4 CD1  CD3 HD21 HD22
CONECT      CD3    4 CD2  CD4 HD31 HD32
CONECT      CD4    4 CD3  CD5 HD41 HD42
CONECT      CD5    4 CA5  CD4 HD51 HD52
CONECT      HO6    1 OA6
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HG1    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
END   
HET    NIU             44
HETNAM     NIU 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEP
HETNAM   2 NIU TA[B]PYRAN-2-ONE
FORMUL      NIU    C19 H22 O3

RESIDUE   NIV     34
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   N2   C11
CONECT      N2     3 C4   C5   HN2
CONECT      C5     3 N2   O1   C6
CONECT      O1     1 C5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N3   H9
CONECT      N3     2 C9   C10
CONECT      C10    3 C6   N3   N4
CONECT      N4     3 C10  C11  C13
CONECT      C11    3 C4   N4   N1
CONECT      N1     2 C1   C11
CONECT      C12    4 C3  H121 H122 H123
CONECT      C13    4 N4   C14  C15  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    NIV             34
HETNAM     NIV NEVIRAPINE
FORMUL      NIV    C15 H14 N4 O1

RESIDUE   NIX     29
CONECT      N1     3 C2   C8A  C1E
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C1L
CONECT      C4     3 C3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   C9
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C7   H91  H92  H93
CONECT      C1E    4 N1   C2E HE11 HE21
CONECT      C2E    4 C1E HE12 HE22 HE32
CONECT      C1L    3 C3   O1L  O2L
CONECT      O1L    1 C1L
CONECT      O2L    2 C1L H2L1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     HE11    1 C1E
CONECT     HE21    1 C1E
CONECT     HE12    1 C2E
CONECT     HE22    1 C2E
CONECT     HE32    1 C2E
xxCONECT     H2L1    1 O2L
END   
HET    NIX             29
HETNAM     NIX NALIDIXIC ACID
FORMUL      NIX    C12 H12 N2 O3

RESIDUE   NIY     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   NN
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      NN     3 CE1  O1   O2
CONECT      O1     1 NN
CONECT      O2     1 NN
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    NIY             26
HETNAM     NIY META-NITRO-TYROSINE
FORMUL      NIY    C9 H10 N2 O5

RESIDUE   NLA     24
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C1   C9  H101
CONECT      C11    4 C2   C12 H111 H112
CONECT      C12    3 C11  O1   O2
CONECT      O1     1 C12
CONECT      O2     2 C12  H
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H      1 O2
END   
HET    NLA             24
HETNAM     NLA NAPHTHALEN-1-YL-ACETIC ACID
FORMUL      NLA    C12 H10 O2

RESIDUE   NLC     51
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HA
CONECT      C2     4 C1   N    C3   H2
CONECT      N      3 C2   C7   H
CONECT      C7     3 N    C8   O7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      O7     1 C7
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   C10
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O5     2 C1   C5
CONECT      C12    4 O12  C13  C10  H12
CONECT      O12    2 C12  HD
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  HC
CONECT      C14    4 C13  C15  O40  H14
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15  O16 H161 H162
CONECT      C10    4 O4   C12  O15  H10
CONECT      O16    2 C16  H16
CONECT      O15    2 C15  C10
CONECT      O40    2 C14  H40
CONECT      H1     1 C1
CONECT      HA     1 O1
CONECT      H2     1 C2
CONECT      H      1 N
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H12    1 C12
CONECT      HD     1 O12
CONECT      H13    1 C13
CONECT      HC     1 O13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H10    1 C10
CONECT      H16    1 O16
CONECT      H40    1 O40
END   
HET    NLC             51
HETNAM     NLC 2-(ACETYLAMINO)-2-DEOXY-4-O-BETA-D-GALACTOPYRANOSYL-ALP
HETNAM   2 NLC HA-D-GLUCOPYRANOSE
FORMUL      NLC    C14 H25 N1 O11

RESIDUE   NLE     22
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
END   
HET    NLE             22
HETNAM     NLE NORLEUCINE
FORMUL      NLE    C6 H13 N1 O2

RESIDUE   NLG     24
CONECT      CA     4 C    CB   N2   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      O7     1 C7
CONECT      N2     3 CA   C7   H2
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT      HE2    1 OE2
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H2     1 N2
END   
HET    NLG             24
HETNAM     NLG N-ACETYL-L-GLUTAMATE
FORMUL      NLG    C7 H11 N1 O5

RESIDUE   NLN     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NH2
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      NH2    3 C   HH21 HH22
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    NLN             23
HETSYN     NLN 2-AMINO-HEXANOIC ACID AMIDE
HETNAM     NLN NORLEUCINE AMIDE
FORMUL      NLN    C6 H14 N2 O1

RESIDUE   NLO     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OH
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OH     2 C    C1
CONECT      C1     4 OH   H11  H12  H13
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    NLO             25
HETNAM     NLO O-METHYL-L-NORLEUCINE
FORMUL      NLO    C7 H15 N1 O2

RESIDUE   NLP     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   P    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      P      4 CA   O1   O2   O3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    HO3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
END   
HET    NLP             24
HETSYN     NLP NORLEUCINE PHOSPHONATE
HETNAM     NLP (1-AMINO-PENTYL)-PHOSPHONIC ACID
FORMUL      NLP    C5 H14 N1 O3 P1

RESIDUE   NLQ     25
CONECT      OXT    2 C    HO
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   C6   H
CONECT      C6     3 N    O4   C7
CONECT      O4     1 C6
CONECT      C7     4 C6   H71  H72  H73
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   NE2  OE1
CONECT      NE2    3 CD  HE21 HE22
CONECT      OE1    1 CD
CONECT      HO     1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
END   
HET    NLQ             25
HETSYN     NLQ N-ACETYL-L-GLUTAMINE
HETNAM     NLQ N~2~-ACETYL-L-GLUTAMINE
FORMUL      NLQ    C7 H12 N2 O4

RESIDUE   NLT     59
CONECT      N      3 C1   CA   HN
CONECT      C1     3 N    OL   C2
CONECT      OL     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  OH
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA   O    O2
CONECT      O      2 C    HO
CONECT      O2     1 C
CONECT      HN     1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HOH    1 OH
CONECT      HO     1 O
END   
HET    NLT             59
HETSYN     NLT (S)-N-(DODECANOYL)-2-AMINO-3-(4-HYDROXYPHENYL)-PROPANOI
HETSYN   2 NLT C ACID, N-LAURYL-L-TYROSINE, N-LAUROYL-L-TYROSINE
HETNAM     NLT N-DODECANOYL-L-TYROSINE
FORMUL      NLT    C21 H33 N1 O4

RESIDUE   NLX     49
CONECT      O1     2 C3  HO11
CONECT      O2     2 C4   C5
CONECT      O3     1 C6
CONECT      O4     2 C14 HO41
CONECT      N1     4 C9   C16  C17  C20
CONECT      C1     3 C2   C11  H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 O1   C2   C4
CONECT      C4     3 O2   C3   C12
CONECT      C5     4 O2   C6   C13  H51
CONECT      C6     3 O3   C5   C7
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C14  H81  H82
CONECT      C9     4 N1   C10  C14  H91
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C1   C10  C12
CONECT      C12    3 C4   C11  C13
CONECT      C13    4 C5   C12  C14  C15
CONECT      C14    4 O4   C8   C9   C13
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 N1   C15 H161 H162
CONECT      C17    4 N1   C18 H171 H172
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18 H191 H192
CONECT      C20    4 N1  H201 H202 H203
CONECT     HO11    1 O1
CONECT     HO41    1 O4
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    NLX             49
HETSYN     NLX N-METHYLNALOXONIUM
HETNAM     NLX (5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2
HETNAM   2 NLX -PROPENYL)-MORPHINANIUM
FORMUL      NLX    C20 H24 N1 O4 1+

RESIDUE   NM1     82
CONECT      N01    3 S02  C07  C08
CONECT      S02    4 N01  N03  O15  O40
CONECT      N03    3 S02  C04  C23
CONECT      C04    4 N03  C05  C41  H04
CONECT      C05    4 C04  C06  O30  H05
CONECT      C06    4 C05  C07  O31  H06
CONECT      C07    4 N01  C06  C32  H07
CONECT      C08    4 N01  C09 H081 H082
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  C51
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      O15    1 S02
CONECT      O16    2 C17  C41
CONECT      C17    3 O16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N03  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    2 C05  HO3
CONECT      O31    2 C06  HO1
CONECT      C32    4 C07  O33 H321 H322
CONECT      O33    2 C32  C34
CONECT      C34    3 O33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      O40    1 S02
CONECT      C41    4 C04  O16 H411 H412
CONECT      C51    3 C11  O52  N53
CONECT      O52    1 C51
CONECT      N53    3 C51  C54  H53
CONECT      C54    4 N53 H541 H542 H543
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HO3    1 O30
CONECT      HO1    1 O31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H53    1 N53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
END   
HET    NM1             82
HETSYN     NM1 AHA047
HETNAM     NM1 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETH
HETNAM   2 NM1 YL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMI
HETNAM   3 NM1 DE
FORMUL      NM1    C34 H37 N3 O7 S1

RESIDUE   NMA     41
CONECT      C4     3 C4A  C5   C3
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C5  H5A1 H5A2
CONECT      C5     3 C4   C5A  C6
CONECT      N1     2 C6   C2
CONECT      C6     3 C5   N1   H6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C4   C2   O3
CONECT      O3     2 C3   HO3
CONECT      N      3 C4A  C8   HN
CONECT      C8     4 N    C7   C9   C10
CONECT      C7     3 C8   O7   O8
CONECT      O7     1 C7
CONECT      O8     2 C7   HO8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      HN     1 N
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    NMA             41
HETSYN     NMA N-PYRIDOXYL-2-METHYLALANINE-5-PHOSPHATE
HETNAM     NMA N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL
HETNAM   2 NMA METHYL]-2-METHYLALANINE
FORMUL      NMA    C12 H19 N2 O7 P1

RESIDUE   NMB     75
CONECT      N01    3 S02  C07  C08
CONECT      S02    4 N01  N03  O15  O40
CONECT      N03    3 S02  C04  C23
CONECT      C04    4 N03  C05  C41  H04
CONECT      C05    4 C04  C06  O30  H05
CONECT      C06    4 C05  C07  O31  H06
CONECT      C07    4 N01  C06  C32  H07
CONECT      C08    4 N01  C09 H081 H082
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      O15    1 S02
CONECT      O16    2 C17  C41
CONECT      C17    3 O16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N03  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    2 C05  HO3
CONECT      O31    2 C06  HO1
CONECT      C32    4 C07  O33 H321 H322
CONECT      O33    2 C32  C34
CONECT      C34    3 O33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      O40    1 S02
CONECT      C41    4 C04  O16 H411 H412
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HO3    1 O30
CONECT      HO1    1 O31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
END   
HET    NMB             75
HETNAM     NMB 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THI
HETNAM   2 NMB ADIAZEPANE-4,5-DIOL
FORMUL      NMB    C32 H34 N2 O6 S1

RESIDUE   NMC     20
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     4 N    CX1 HCN1 HCN2
CONECT      CX1    4 CN   CX2  CX3 HCX1
CONECT      CX2    4 CX1  CX3 HC21 HC22
CONECT      CX3    4 CX1  CX2 HC31 HC32
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCX1    1 CX1
CONECT     HC21    1 CX2
CONECT     HC22    1 CX2
CONECT     HC31    1 CX3
CONECT     HC32    1 CX3
CONECT      HXT    1 OXT
END   
HET    NMC             20
HETNAM     NMC N-CYCLOPROPYLMETHYL GLYCINE
FORMUL      NMC    C6 H11 N1 O2

RESIDUE   NMD     72
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  N2'  C1'  H2'
CONECT      N2'    3 C2'  C7B HN2'
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  C11  H6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C11    4 N6A  C1  H111 H112
CONECT      C1     3 C11  C9   C2
CONECT      C9     3 C1   C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C2     3 C1   C3   H2
CONECT      C10    3 C9   C5   C4
CONECT      C5     3 C6   C10  H5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C10  C3   H4
CONECT      C7B    3 N2'  O7B  C6B
CONECT      O7B    1 C7B
CONECT      C6B    3 C7B  C5B  C1B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  O2M  C3B
CONECT      O2M    2 C4B  C2M
CONECT      C2M    4 O2M H2M1 H2M2 H2M3
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C1B    3 C6B  C2B  H1B
CONECT      C2B    3 C3B  C1B  O1M
CONECT      O1M    2 C2B  C1M
CONECT      C1M    4 O1M H1M1 H1M2 H1M3
CONECT      O5'    2 C5' HO5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HN2'    1 N2'
CONECT      H1'    1 C1'
CONECT      H8A    1 C8A
CONECT      H6A    1 N6A
CONECT      H2A    1 C2A
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5B    1 C5B
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H3B    1 C3B
CONECT      H1B    1 C1B
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     HO5'    1 O5'
END   
HET    NMD             72
HETNAM     NMD N-NAPHTHALEN-1-YLMETHYL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'-
HETNAM   2 NMD DEOXY-ADENOSINE
FORMUL      NMD    C30 H30 N6 O6

RESIDUE   NME      7
CONECT      N      3 C    HN1  HN2
CONECT      C      4 N    H1   H2   H3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
END   
HET    NME              7
HETNAM     NME METHYLAMINE
FORMUL      NME    C1 H5 N1

RESIDUE   NMG     15
CONECT      CG     3 CD   O1   O2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ   HH2
CONECT      O1     2 CG   HO1
CONECT      O2     1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT      HH2    1 NH2
CONECT      HO1    1 O1
END   
HET    NMG             15
HETSYN     NMG N-[AMINO(IMINO)METHYL]GLYCINE
HETNAM     NMG GUANIDINO ACETATE
FORMUL      NMG    C3 H7 N3 O2

RESIDUE   NMH     27
CONECT      C7     4 C6  HC71 HC72 HC73
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C5     4 C6   C4  HC51 HC52
CONECT      C4     4 C5   C3  HC41 HC42
CONECT      C3     4 C4   C2  HC31 HC32
CONECT      C2     4 C3   C1   N    HC2
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      N      3 C2   C    HN'
CONECT      C      3 N    O    HC'
CONECT      O      1 C
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC2    1 C2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      HN'    1 N
CONECT      HC'    1 C
END   
HET    NMH             27
HETNAM     NMH (R)-N-(1-METHYL-HEXYL)-FORMAMIDE
FORMUL      NMH    C8 H17 N1 O1

RESIDUE   NML     12
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C3   HN3
CONECT      C3     4 N3   H31  H32  H33
CONECT      HN3    1 N3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    NML             12
HETNAM     NML N-METHYLACETAMIDE
FORMUL      NML    C3 H7 N1 O1

RESIDUE   NMN     38
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5R
CONECT      O1P    2 P   H1PO
CONECT      O2P    2 P   H2PO
CONECT      O5R    2 P    C5R
CONECT      C5R    4 O5R  C4R H5R1 H5R2
CONECT      C4R    4 C5R  O4R  C3R H4RC
CONECT      O4R    2 C4R  C1R
CONECT      C3R    4 C4R  O3R  C2R H3RC
CONECT      O3R    2 C3R H3RO
CONECT      C2R    4 C3R  O2R  C1R H2RC
CONECT      O2R    2 C2R H2RO
CONECT      C1R    4 O4R  C2R  N1  H1RC
CONECT      N1     3 C1R  C2   C6
CONECT      C2     3 N1   C3   HC2
CONECT      C3     3 C2   C7   C4
CONECT      C7     3 C3   O7   N7
CONECT      O7     1 C7
CONECT      N7     3 C7  HN71 HN72
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 N1   C5   HC6
xxCONECT     H1PO    1 O1P
xxCONECT     H2PO    1 O2P
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     H4RC    1 C4R
CONECT     H3RC    1 C3R
CONECT     H3RO    1 O3R
CONECT     H2RC    1 C2R
CONECT     H2RO    1 O2R
CONECT     H1RC    1 C1R
CONECT      HC2    1 C2
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
END   
HET    NMN             38
HETSYN     NMN NICOTINAMIDE MONONUCLEOTIDE
HETNAM     NMN BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
FORMUL      NMN    C11 H16 N2 O8 P1 1+

RESIDUE   NMO      2
CONECT      N      1 O
CONECT      O      1 N
END   
HET    NMO              2
HETNAM     NMO NITROGEN MONOXIDE
FORMUL      NMO    N1 O1

RESIDUE   NMP     59
CONECT      S27    2 C26  H27
CONECT      C26    4 S27  C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  N23 H241 H242
CONECT      N23    3 C24  C20  H23
CONECT      C20    3 N23  O21  C19
CONECT      O21    1 C20
CONECT      C19    4 C20  C22  N18  H19
CONECT      C22    4 C19 H221 H222 H223
CONECT      N18    3 C19  C16  H18
CONECT      C16    3 N18  O17  C15
CONECT      O17    1 C16
CONECT      C15    4 C16  N14 H151 H152
CONECT      N14    3 C15  C6   H14
CONECT      C6     3 N14  O7   C5
CONECT      O7     1 C6
CONECT      C5     4 C6   N4   C8   H5
CONECT      N4     3 C5   C2   H4
CONECT      C2     3 N4   N3   N1
CONECT      N3     3 C2   H31  H32
CONECT      N1     2 C2   H1
CONECT      C8     4 C5   C9   C13  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C8   C12 H131 H132
CONECT      H27    1 S27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 N23
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H18    1 N18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 N14
CONECT      H5     1 C5
CONECT      H4     1 N4
CONECT      H31    1 N3
CONECT      H32    1 N3
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    NMP             59
HETNAM     NMP 2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO
HETNAM   2 NMP ]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE
FORMUL      NMP    C17 H32 N6 O3 S1

RESIDUE   NMQ     39
CONECT      BE     4 F1   F2   F3   OB3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      PB     4 OB1  OB2  OB3  OA3
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB3    2 BE   PB
CONECT      OA3    2 PB   PA
CONECT      PA     4 OA3  OA1  OA2  OE2
CONECT      OA1    2 PA  HOA2
CONECT      OA2    1 PA
CONECT      OE2    2 PA   CA1
CONECT      NA3    3 CA2  C1   CA3
CONECT      CA2    4 NA3  CA1 HA21 HA22
CONECT      CA1    4 OE2  CA2 HA11 HA12
CONECT      C1     3 NA3  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   N2
CONECT      N2     3 C2   O2A  O2B
CONECT      O2A    1 N2
CONECT      O2B    1 N2
CONECT      CA3    4 NA3 HA31 HA32 HA33
xxCONECT     HOB2    1 OB2
xxCONECT     HOA2    1 OA1
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
END   
HET    NMQ             39
HETNAM     NMQ N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM 
HETNAM   2 NMQ TRIFLUORIDE
FORMUL      NMQ    C9 H13 Be1 F3 N2 O9 P2 1-

RESIDUE   NMS     47
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  O6'  H2'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O6'    2 C2'  C7'
CONECT      C7'    4 O6'  C8' H7'1 H7'2
CONECT      C8'    3 C7'  O8'  N9'
CONECT      O8'    1 C8'
CONECT      N9'    3 C8'  C10  H9'
CONECT      C10    4 N9' H101 H102 H103
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H9'    1 N9'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
xxCONECT     HOP3    1 OP3
END   
HET    NMS             47
HETNAM     NMS 1-(O2-(2-METHYLAMINO-2-OXO-ETHYL)-O5-HYDROXYPHOSPHINYL-
HETNAM   2 NMS BETA-D-RIBOFURANOSYL)THYMINE
FORMUL      NMS    C13 H20 N3 O10 P1

RESIDUE   NMT     46
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  O6'  H2'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O6'    2 C2'  C7'
CONECT      C7'    4 O6'  N8'  O7'  H7'
CONECT      N8'    3 C7'  C9'  H8'
CONECT      C9'    4 N8' H9'1 H9'2 H9'3
CONECT      O7'    2 C7'  H1
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H7'    1 C7'
CONECT      H8'    1 N8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      H1     1 O7'
END   
HET    NMT             46
HETNAM     NMT 1-(O2-(METHYLCARBAMOYL)-O5-HYDROXYPHOSPHINYL-BETA-D-RIB
HETNAM   2 NMT OFURANOSYL)THYMINE
FORMUL      NMT    C12 H20 N3 O10 P1

RESIDUE   NMU     11
CONECT      C1     3 O2   N3   N4
CONECT      O2     1 C1
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C1   C5   HN4
CONECT      C5     4 N4   H51  H52  H53
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    NMU             11
HETNAM     NMU N-METHYLUREA
FORMUL      NMU    C2 H6 N2 O1

RESIDUE   NMX     88
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1I  H21  H22
CONECT      C1I    4 C2P  N1I HI11 HI12
CONECT      N1I    3 C1I  O1I  O2I
CONECT      O1I    1 N1I
CONECT      O2I    1 N1I
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HI11    1 C1I
CONECT     HI12    1 C1I
END   
HET    NMX             88
HETNAM     NMX NITROMETHYLDETHIA COENZYME A
FORMUL      NMX    C22 H37 N8 O18 P3

RESIDUE   NMY     88
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C10
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   N6   H61  H62
CONECT      C7     4 N7   C12  C8   H7
CONECT      N7     3 C7  HN71 HN72
CONECT      C12    4 C7   C11  O12  H12
CONECT      C11    4 C12  O11  C10  H11
CONECT      O11    2 C11  C13
CONECT      C10    4 O1   C11  C9   H10
CONECT      C9     4 C10  N9   C8   H9
CONECT      N9     3 C9  HN91 HN92
CONECT      C8     4 C7   C9   H81  H82
CONECT      C13    4 O11  C14  O16  H13
CONECT      C14    4 C13  C15  O14  H14
CONECT      C15    4 C14  C16  O18  H15
CONECT      C16    4 C15  O16  C17  H16
CONECT      O16    2 C13  C16
CONECT      C17    4 C16  O17 H171 H172
CONECT      C21    4 C20  C22  O21  H21
CONECT      C20    4 C21  C19  O20  H20
CONECT      C19    4 C20  C18  N23  H19
CONECT      C18    4 C19  O18  O22  H18
CONECT      O18    2 C15  C18
CONECT      C22    4 C21  O22  C23  H22
CONECT      O22    2 C18  C22
CONECT      C23    4 C22  N19 H231 H232
CONECT      N6     3 C6  HN61 HN62
CONECT      O14    2 C14 HO14
CONECT      O20    2 C20 HO20
CONECT      O21    2 C21 HO21
CONECT      O17    2 C17 HO17
CONECT      O12    2 C12 HO12
CONECT      N19    3 C23 H191 H192
CONECT      N23    3 C19 HN31 HN32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HO14    1 O14
CONECT     HO20    1 O20
CONECT     HO21    1 O21
CONECT     HO17    1 O17
CONECT     HO12    1 O12
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT     HN31    1 N23
CONECT     HN32    1 N23
END   
HET    NMY             88
HETSYN     NMY MYCIFRADIN; NEOMAS; PIMAVECORT; VONAMYCIN
HETNAM     NMY NEOMYCIN
FORMUL      NMY    C23 H46 N6 O13

RESIDUE   NN1     56
CONECT      C4     3 C6   C7   O3
CONECT      C5     4 S1   H51  H52  H53
CONECT      C6     3 C4   C9   CL1
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C10  H8
CONECT      C10    3 C8   C9   F1
CONECT      C15    4 C20  N4   C16  H15
CONECT      C17    4 C16  C18 H171 H172
CONECT      C20    4 C15  C21  C19  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C24  C23  S1
CONECT      C24    4 C22  C16 H241 H242
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   O3   C14
CONECT      C3     4 C2   H31  H32  H33
CONECT      O3     2 C4   C2
CONECT      C14    3 C2   O1   N4
CONECT      O1     1 C14
CONECT      N4     3 C15  C14  HN4
CONECT      C16    4 C15  C17  C24  H16
CONECT      C18    4 C17  C19  C23  H18
CONECT      C19    4 C20  C18 H191 H192
CONECT      C23    4 C22  C18 H231 H232
CONECT      S1     4 C5   C22  O2   O4
CONECT      O2     1 S1
CONECT      O4     1 S1
CONECT      C9     3 C6   C10  H9
CONECT      CL1    1 C6
CONECT      F1     1 C10
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H9     1 C9
END   
HET    NN1             56
HETNAM     NN1 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7
HETNAM   2 NN1 S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE
FORMUL      NN1    C21 H27 Cl1 F1 N1 O4 S1

RESIDUE   NN2     48
CONECT      C4     3 C5   C9   S10
CONECT      C5     3 C4   C6   N3
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      N3     2 C5   C2
CONECT      F21    1 C15
CONECT      C15    3 F21  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C22  C18
CONECT      C22    3 C19  O23  C1
CONECT      O23    2 C22 HO23
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  N14
CONECT      N14    3 C18  C24  C27
CONECT      C24    4 N14  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C30  C29  H26
CONECT      C30    4 C26  C29 H301 H302
CONECT      C29    4 C26  C30 H291 H292
CONECT      C27    3 N14  O28  C1
CONECT      O28    1 C27
CONECT      C1     3 C22  C27  C2
CONECT      C2     3 N3   C1   N11
CONECT      N11    3 C2   S10 HN11
CONECT      S10    4 C4   N11  O13  O12
CONECT      O13    1 S10
CONECT      O12    1 S10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H20    1 C20
CONECT     HO23    1 O23
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     HN11    1 N11
END   
HET    NN2             48
HETNAM     NN2 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHI
HETNAM   2 NN2 ADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE
FORMUL      NN2    C21 H18 F1 N3 O4 S1

RESIDUE   NN3     54
CONECT      C4     4 C5   C7   C3   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C1   H61  H62
CONECT      C11    3 C10  C12  N14
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     3 O27  C1   N14
CONECT      C10    3 C11  C15  S9
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  S9   C16
CONECT      C3     4 C4   C2   H31  H32
CONECT      O27    1 C8
CONECT      C1     4 C6   C8   C2   H1
CONECT      C2     4 C3   C1  H21A H22A
CONECT      N14    3 C11  C8   C22
CONECT      C22    4 N14  C24  C23  H22
CONECT      C24    4 C22 H241 H242 H243
CONECT      C23    4 C22 H231 H232 H233
CONECT      C15    3 C10  O26  O25
CONECT      O26    1 C15
CONECT      O25    2 C15 HO25
CONECT      S9     2 C10  C13
CONECT      C16    3 C13  C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H12    1 C12
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
xxCONECT     HO25    1 O25
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
END   
HET    NN3             54
HETNAM     NN3 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-
HETNAM   2 NN3 5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
FORMUL      NN3    C22 H27 N1 O3 S1

RESIDUE   NN4     58
CONECT      C4     4 C5   C3   H41  H42
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     4 C5   C1   H61  H62
CONECT      C7     4 C10  C1   H71  H72
CONECT      C8     4 C10  C3   H81  H82
CONECT      C10    4 C7   C8   C9   H10
CONECT      C15    3 O17  N11  C16
CONECT      C20    4 C16 H201 H202 H203
CONECT      C21    3 C22  C26  O18
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C25  O27  C23
CONECT      C26    3 C21  C25  H26
CONECT      C28    4 O27 H281 H282 H283
CONECT      O17    1 C15
CONECT      N11    3 C15  C9  HN11
CONECT      C9     4 C5   C10  N11  H9
CONECT      C3     4 C4   C8   C2   H3
CONECT      C2     4 C3   C1   H21 H22A
CONECT      C1     4 C6   C7   C2   C12
CONECT      C12    3 C1   O14  N13
CONECT      O14    1 C12
CONECT      N13    3 C12 H131 H132
CONECT      C16    4 C15  C20  C19  O18
CONECT      C19    4 C16 H191 H192 H193
CONECT      O18    2 C21  C16
CONECT      C25    3 C24  C26  H25
CONECT      O27    2 C24  C28
CONECT      C23    3 C22  C24  H23
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     HN11    1 N11
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H25    1 C25
CONECT      H23    1 C23
END   
HET    NN4             58
HETNAM     NN4 (1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPA
HETNAM   2 NN4 NOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE
FORMUL      NN4    C22 H30 N2 O4

RESIDUE   NNH     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   ND   HG2  HG3
CONECT      ND     3 CG   CE   HD
CONECT      CE     3 ND   NH1  NH2
CONECT      NH1    3 CE   OH1  HH1
CONECT      NH2    2 CE   HH2
CONECT      OH1    2 NH1  HO1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD     1 ND
CONECT      HH1    1 NH1
CONECT      HH2    1 NH2
CONECT      HO1    1 OH1
CONECT      HXT    1 OXT
END   
HET    NNH             24
HETNAM     NNH NOR-N-OMEGA-HYDROXY-L-ARGININE
FORMUL      NNH    C5 H12 N4 O3

RESIDUE   NNO     16
CONECT      N1     3 C2   C6   O3
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   O4
CONECT      C7     3 C3   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      O4     2 C6   HO4
CONECT      O3     1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    NNO             16
HETNAM     NNO 6-HYDROXYISONICOTINIC ACID N-OXIDE
FORMUL      NNO    C6 H5 N1 O4

RESIDUE   NNS     20
CONECT      C      4 C7   H11  H12  H13
CONECT      C1     3 C2   C6   N
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O    C5
CONECT      O      2 C4   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C1   C7   H1
CONECT      C7     3 C    N    O1
CONECT      O1     1 C7
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 O
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 N
END   
HET    NNS             20
HETSYN     NNS PARACETAMOL
HETNAM     NNS 4-ACETYL-AMINOPHENOL
FORMUL      NNS    C8 H9 N1 O2

RESIDUE    NO      2
CONECT      N      1 O
CONECT      O      1 N
END   
HET    NO               2
HETNAM     NO  NITROGEN OXIDE
FORMUL      NO     N1 O1

RESIDUE   NO2      3
CONECT      N      2 O1   O2
CONECT      O1     1 N
CONECT      O2     1 N
END   
HET    NO2              3
HETNAM     NO2 NITRITE ION
FORMUL      NO2    N1 O2 1-

RESIDUE   NO3      4
CONECT      N      3 O1   O2   O3
CONECT      O1     1 N
CONECT      O2     1 N
CONECT      O3     1 N
END   
HET    NO3              4
HETNAM     NO3 NITRATE ION
FORMUL      NO3    N1 O3 1-

RESIDUE   NOA     25
CONECT      C      3 CA   O    OXT
CONECT      CA     4 C    O1   HA1  HA2
CONECT      C1     3 C2   C1A  O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C1A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C1A  H8
CONECT      C1A    3 C1   C4A  C8
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O1     2 CA   C1
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HXT    1 OXT
END   
HET    NOA             25
HETNAM     NOA NAPHTHYLOXYACETIC ACID
FORMUL      NOA    C12 H10 O3

RESIDUE   NOC     34
CONECT      C6'    4 O6'  C4' H6'1 H6'2
CONECT      O6'    2 C6' HO6'
CONECT      C5'    4 C4'  C1' H5'1 H5'2
CONECT      C4'    4 C6'  C5'  C3' HC4'
CONECT      C3'    4 C4'  O3'  C2' HC3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1' HC2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C5'  C2'  N9  HC1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO6'    1 O6'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HC4'    1 C4'
CONECT     HC3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HC2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HC1'    1 C1'
CONECT      HC8    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC2    1 C2
END   
HET    NOC             34
HETSYN     NOC NEPLANOCIN
HETNAM     NOC 3-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-CYCLOPENTANE-1,2
HETNAM   2 NOC -DIOL
FORMUL      NOC    C11 H15 N5 O3

RESIDUE   NOD     75
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      N3'    3 C3'  C53 HN3'
CONECT      O16    2 C63  H16
CONECT      C63    4 O16  C53 H631 H632
CONECT      C53    4 N3'  C63 H531 H532
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     HN3'    1 N3'
CONECT      H16    1 O16
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H531    1 C53
CONECT     H532    1 C53
END   
HET    NOD             75
HETNAM     NOD N-ETHYLHYDROXY-DOXORUBICIN
FORMUL      NOD    C29 H33 N1 O12

RESIDUE   NOE      9
CONECT      C1     4 C2   N   HC11 HC12
CONECT      C2     4 C1  HC21 HC22 HC23
CONECT      N      2 C1   O1
CONECT      O1     1 N
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC23    1 C2
END   
HET    NOE              9
HETNAM     NOE NITROSOETHANE
FORMUL      NOE    C2 H5 N1 O1

RESIDUE   NOG     51
CONECT      C1     4 C2   C10 HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9   C14  HC8
CONECT      C9     4 C8   C10  C11  HC9
CONECT      C10    4 C1   C5   C9  H10C
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 H14C
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  O17
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    2 C17  C21
CONECT      C21    2 C20 H21C
CONECT      O3     1 C3
CONECT      O17    2 C17 H17O
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC4    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H10C    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H14C    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H21C    1 C21
CONECT     H17O    1 O17
END   
HET    NOG             51
HETSYN     NOG NORGESTREL
HETNAM     NOG 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-
HETNAM   2 NOG 3-ONE
FORMUL      NOG    C21 H28 O2

RESIDUE   NOJ     24
CONECT      C1     4 C2   N5   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C1   C5   HN5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    NOJ             24
HETNAM     NOJ 1-DEOXYNOJIRIMYCIN
FORMUL      NOJ    C6 H13 N1 O4

RESIDUE   NOL     93
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C13    4 C2   O15 H131 H132
CONECT      O15    2 C13  C17
CONECT      C17    3 O15  N19  O89
CONECT      N19    3 C17  C21 HN19
CONECT      C21    4 N19  C23  C75  H21
CONECT      C23    3 C21  N25  O73
CONECT      N25    3 C23  C27 HN25
CONECT      C27    4 N25  C29  C58  H27
CONECT      C29    3 C27  N31  O56
CONECT      N31    3 C29  C33 HN31
CONECT      C33    4 N31  C35  C41  H33
CONECT      C35    4 C33  O39 H351 H352
CONECT      O39    2 C35 HO39
CONECT      C41    4 C33  C43 H411 H412
CONECT      C43    4 C41  C45  C51  H43
CONECT      C45    4 C43  C47 H451 H452
CONECT      C47    4 C45  N49 H471 H472
CONECT      N49    3 C47  C51 HN49
CONECT      C51    3 C43  N49  O54
CONECT      O54    1 C51
CONECT      O56    1 C29
CONECT      C58    4 C27  C60 H581 H582
CONECT      C60    4 C58  C62  C66  H60
CONECT      C62    4 C60  C63 H621 H622
CONECT      C63    4 C62  C64 H631 H632
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C66 H651 H652
CONECT      C66    4 C60  C65 H661 H662
CONECT      O73    1 C23
CONECT      C75    4 C21  C77  O79  H75
CONECT      C77    4 C75 H771 H772 H773
CONECT      O79    2 C75  C81
CONECT      C81    4 O79  C83  C85  C87
CONECT      C83    4 C81 H831 H832 H833
CONECT      C85    4 C81 H851 H852 H853
CONECT      C87    4 C81 H871 H872 H873
CONECT      O89    1 C17
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN19    1 N19
CONECT      H21    1 C21
CONECT     HN25    1 N25
CONECT      H27    1 C27
CONECT     HN31    1 N31
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     HO39    1 O39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     HN49    1 N49
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H60    1 C60
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT      H75    1 C75
CONECT     H771    1 C77
CONECT     H772    1 C77
CONECT     H773    1 C77
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT     H833    1 C83
CONECT     H851    1 C85
CONECT     H852    1 C85
CONECT     H853    1 C85
CONECT     H871    1 C87
CONECT     H872    1 C87
CONECT     H873    1 C87
END   
HET    NOL             93
HETNAM     NOL N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYC
HETNAM   2 NOL LOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL
HETNAM   3 NOL ]METHYL}ETHYL]-L-ALANINAMIDE
FORMUL      NOL    C32 H50 N4 O7

RESIDUE   NOM     34
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O2
CONECT      C6     3 C1   C5   HC6
CONECT      C10    3 C3   C9   O4
CONECT      C9     3 C10  C8   C13
CONECT      C8     3 C9   C7   C11
CONECT      C7     3 C4   C8   O3
CONECT      O3     1 C7
CONECT      O4     1 C10
CONECT      O2     2 C5   HO2
CONECT      C13    4 C9   C14  O6  HC13
CONECT      C14    4 C13  O1   C15 HC14
CONECT      O1     2 C14  C11
CONECT      C11    4 C8   O1   C12 HC11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  O5   O6
CONECT      O5     1 C16
CONECT      O6     2 C13  C16
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      HO2    1 O2
CONECT     HC13    1 C13
CONECT     HC14    1 C14
CONECT     HC11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    NOM             34
HETSYN     NOM NANAOMYCIN D
HETNAM     NOM 7-HYDROXY-5-METHYL-3,3A,5,11B-TETRAHYDRO-1,4-DIOXA-CYCL
HETNAM   2 NOM OPENTA[A]ANTHRACENE-2,6,11-TRIONE
FORMUL      NOM    C16 H12 O6

RESIDUE   NON     32
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      O1     1 C1
CONECT      O2     2 C1   CM
CONECT      CM     4 O2   HM1  HM2  HM3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    NON             32
HETNAM     NON METHYL NONANOATE (ESTER)
FORMUL      NON    C10 H20 O2

RESIDUE   NOP     27
CONECT      N1     3 O1   C2   C6
CONECT      O1     1 N1
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   O4A  H4A
CONECT      O4A    1 C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    NOP             27
HETNAM     NOP PYRIDOXAL-5'-PHOSPHATE-N-OXIDE
FORMUL      NOP    C8 H10 N1 O7 P1

RESIDUE   NOQ     50
CONECT      C2     3 C3   C6   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C5   C6   S8
CONECT      O1     2 C3   C44
CONECT      C11    4 N10  C20 H111 H112
CONECT      N10    3 C11  C18 HN10
CONECT      C18    3 N10  O19  C12
CONECT      O19    1 C18
CONECT      C12    4 C18  C16  C13  H12
CONECT      C16    4 C12  C17 H161 H162
CONECT      C17    4 C16  C15 H171 H172
CONECT      C15    4 C17  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C12  C14  C30  H13
CONECT      C30    4 C13  S8  H301 H302
CONECT      S8     4 C7   C30  O9   O41
CONECT      O9     1 S8
CONECT      O41    1 S8
CONECT      C44    4 O1  H441 H442 H443
CONECT      C20    4 C11  N21 H201 H202
CONECT      N21    3 C20 H211 H212
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 N21
CONECT     H212    1 N21
END   
HET    NOQ             50
HETNAM     NOQ (1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]
HETNAM   2 NOQ METHYL}CYCLOHEXANECARBOXAMIDE
FORMUL      NOQ    C17 H26 N2 O4 S1

RESIDUE   NOR     42
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD11 HD12
CONECT      CD2    4 CG   CE2 HD21 HD22
CONECT      CE1    4 CD1  CZ  HE11 HE12
CONECT      CE2    4 CD2  CZ  HE21 HE22
CONECT      CZ     4 CE1  CE2  HZ1  HZ2
CONECT      CH     4 CA   OH   C    HC
CONECT      OH     2 CH   HH
CONECT      C      3 CH   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    CM
CONECT      CM     4 O2   CM1  CM2  HM
CONECT      CM1    4 CM  HM11 HM12 HM13
CONECT      CM2    4 CM  HM21 HM22 HM23
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      HC     1 CH
CONECT      HH     1 OH
CONECT      HM     1 CM
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    NOR             42
HETNAM     NOR CYCLOHEXYL-NORSTATINE
FORMUL      NOR    C13 H25 N1 O3

RESIDUE   NOS     31
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C6   HO6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      H2     1 C2
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    NOS             31
HETNAM     NOS INOSINE
FORMUL      NOS    C10 H12 N4 O5

RESIDUE   NOV     80
CONECT      C1     4 O1  H11A  H12  H13
CONECT      O1     2 C1   C27
CONECT      N1     3 C12 HN11 HN12
CONECT      C12    3 N1   O4   O5
CONECT      O4     1 C12
CONECT      O5     2 C12  C28
CONECT      C27    4 O1   C28  C31  H27
CONECT      C28    4 O5   C27  C29  H28
CONECT      C29    4 C28  O6   C30  H29
CONECT      O6     2 C29  HO6
CONECT      C30    4 C29  O7   O8   H30
CONECT      O7     2 C30  C31
CONECT      C31    4 C27  O7   C23  C26
CONECT      C23    4 C31 H231 H232 H233
CONECT      C26    4 C31 H261 H262 H263
CONECT      O8     2 C30  C3
CONECT      C3     3 O8   C4   C11
CONECT      C4     3 C3   C2   C5
CONECT      C2     4 C4  H21A  H22  H23
CONECT      C5     3 C4   C9   O10
CONECT      C9     3 C5   C10  C8
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C3   C10  H11
CONECT      O10    2 C5   C6
CONECT      C6     3 O10  O11  C7
CONECT      O11    1 C6
CONECT      C7     3 C6   C8   N2
CONECT      C8     3 C9   C7   O9
CONECT      O9     2 C8   HO9
CONECT      N2     3 C7   C13  HN2
CONECT      C13    3 N2   O2   C14
CONECT      O2     1 C13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  O3   C18
CONECT      O3     2 C17  HO3
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C16  C21 H201 H202
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C24  C25
CONECT      C24    4 C22 H241 H242 H243
CONECT      C25    4 C22 H251 H252 H253
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HO6    1 O6
CONECT      H30    1 C30
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HO9    1 O9
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT      HO3    1 O3
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    NOV             80
HETNAM     NOV NOVOBIOCIN
FORMUL      NOV    C31 H36 N2 O11

RESIDUE   NOX     50
CONECT      N1     4 C2   C6   O7   C8
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      O7     1 N1
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C13  C17  HN6
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  O23  O24
CONECT      O23    2 C22  HO3
CONECT      O24    1 C22
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN6    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
xxCONECT      HO3    1 O23
END   
HET    NOX             50
HETNAM     NOX N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE
FORMUL      NOX    C18 H26 N2 O4

RESIDUE   NOY     24
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C3   C5   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   N    O2   H12
CONECT      N      3 C2   C7   H
CONECT      C7     4 N    C5  H7C1 H7C2
CONECT      C5     4 C4   C7   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O2     2 C2   H22
CONECT      O6     2 C6  H6C3
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HB     1 O3
CONECT      H      1 N
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 O6
CONECT      H12    1 C2
CONECT      H22    1 O2
END   
HET    NOY             24
HETNAM     NOY (2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL
FORMUL      NOY    C6 H13 N1 O4

RESIDUE    NP     40
CONECT      C1'    3 C2'  C6'  C1
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  O4'  C5'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    3 C4'  N5'  C6'
CONECT      N5'    3 C5'  ON1  ON2
CONECT      ON1    1 N5'
CONECT      ON2    1 N5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C1     4 C1'  C2   H11  H12
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O3   O4
CONECT      O3     1 C9
CONECT      O4     2 C9   HO4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO4'    1 O4'
CONECT      H6'    1 C6'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN3    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO4    1 O4
END   
HET    NP              40
HETNAM     NP  4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID
FORMUL      NP     C14 H18 N2 O6

RESIDUE   NP1     30
CONECT      NZ     3 CA  HNZ1 HNZ2
CONECT      CA     4 NZ   CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   NE   HG1  HG2
CONECT      NE     3 CG   CD   HNE
CONECT      CD     3 NE   CE1  CE2
CONECT      CE1    3 CD   CR1  HE1
CONECT      CE2    3 CD   NO2  CR2
CONECT      NO2    3 CE2  OC1  OC2
CONECT      OC1    1 NO2
CONECT      OC2    1 NO2
CONECT      CR1    3 CE1  CZ   HR1
CONECT      CR2    3 CE2  CZ   HR2
CONECT      CZ     3 CR1  CR2  CM
CONECT      CM     4 CZ   HM1  HM2  HM3
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HNE    1 NE
CONECT      HE1    1 CE1
CONECT      HR1    1 CR1
CONECT      HR2    1 CR2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    NP1             30
HETNAM     NP1 N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE
FORMUL      NP1    C10 H15 N3 O2

RESIDUE   NP2     27
CONECT      NZ     3 CA  HNZ1 HNZ2
CONECT      CA     4 NZ   CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   NE   HG1  HG2
CONECT      NE     3 CG   CD   HNE
CONECT      CD     3 NE   CE1  CE2
CONECT      CE1    3 CD   CR1  HE1
CONECT      CE2    3 CD   NO2  CR2
CONECT      NO2    3 CE2  OC1  OC2
CONECT      OC1    1 NO2
CONECT      OC2    1 NO2
CONECT      CR1    3 CE1  CZ   HR1
CONECT      CR2    3 CE2  CZ   HR2
CONECT      CZ     3 CR1  CR2  HZ
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HNE    1 NE
CONECT      HE1    1 CE1
CONECT      HR1    1 CR1
CONECT      HR2    1 CR2
CONECT      HZ     1 CZ
END   
HET    NP2             27
HETNAM     NP2 N-(3-AMINOPROPYL)-2-NITROBENZENAMINE
FORMUL      NP2    C9 H13 N3 O2

RESIDUE   NP3     33
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C5   C2
CONECT      C5     3 N1   C4   H5
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C5   C3   H4
CONECT      N3     3 C3   ON1  ON2
CONECT      ON1    1 N3
CONECT      ON2    1 N3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
END   
HET    NP3             33
HETNAM     NP3 1-[2-DEOXY-RIBOFURANOSYL]-1H-[3-NITRO-PYRROL]-5'-PHOSPH
HETNAM   2 NP3 ATE
FORMUL      NP3    C9 H13 N2 O8 P1

RESIDUE   NP4     39
CONECT      C1     3 C2   O10  O1
CONECT      C2     3 C1   C3   C7
CONECT      O10    2 C1   C16
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  O5
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 O10  C15 H161 H162
CONECT      O1     1 C1
CONECT      O3     2 C3   H3
CONECT      O4     2 C5   HA
CONECT      CL1    1 C6
CONECT      O5     1 C9
CONECT      H4     1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3     1 O3
CONECT      HA     1 O4
END   
HET    NP4             39
HETNAM     NP4 (5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BEN
HETNAM   2 NP4 ZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE
FORMUL      NP4    C16 H17 Cl1 O5

RESIDUE   NP5     39
CONECT      C1     3 O10  C2   O1
CONECT      O10    2 C1   C16
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  O5
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 O10  C15 H161 H162
CONECT      O1     1 C1
CONECT      O3     2 C3   H3
CONECT      O4     2 C5   HA
CONECT      CL1    1 C6
CONECT      O5     1 C9
CONECT      H4     1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3     1 O3
CONECT      HA     1 O4
END   
HET    NP5             39
HETNAM     NP5 (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BEN
HETNAM   2 NP5 ZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE
FORMUL      NP5    C16 H17 Cl1 O5

RESIDUE   NPA     21
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O4   O5
CONECT      N1     3 C3   O1   O2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      O3     2 C4   HO3
CONECT      O4     1 C8
CONECT      O5     2 C8   HO5
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO3    1 O3
CONECT      HO5    1 O5
END   
HET    NPA             21
HETNAM     NPA 2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID
FORMUL      NPA    C8 H7 N1 O5

RESIDUE   NPB     18
CONECT      B      3 OB1  OB2  CP1
CONECT      OB1    2 B   HO11
CONECT      OB2    2 B   HO21
CONECT      CP1    3 B    CP2  CP6
CONECT      CP2    3 CP1  CP3 HC21
CONECT      CP3    3 CP2  NT   CP4
CONECT      NT     3 CP3  O1   O2
CONECT      O1     1 NT
CONECT      O2     1 NT
CONECT      CP4    3 CP3  CP5 HC41
CONECT      CP5    3 CP4  CP6 HC51
CONECT      CP6    3 CP1  CP5 HC61
CONECT     HO11    1 OB1
CONECT     HO21    1 OB2
CONECT     HC21    1 CP2
CONECT     HC41    1 CP4
CONECT     HC51    1 CP5
CONECT     HC61    1 CP6
END   
HET    NPB             18
HETNAM     NPB 3-NITROPHENYLBORONIC ACID
FORMUL      NPB    C6 H6 B1 N1 O4

RESIDUE   NPC     39
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   O3A  O3B
CONECT      O3A    1 N3
CONECT      O3B    1 N3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O15  O16
CONECT      O15    1 C15
CONECT      O16    1 C15
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    NPC             39
HETNAM     NPC 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID
HETNAM   2 NPC  ANION
FORMUL      NPC    C14 H17 N2 O6 1-

RESIDUE   NPD     29
CONECT      CN     4 CA  HCN1 HCN2 HCN3
CONECT      CA     4 CN   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CE1    3 CD1  CZ1 HE11
CONECT      CZ1    3 CE1  CE2 HZ11
CONECT      CE2    3 CZ1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2 HZ21
CONECT      CH2    3 CZ2  CZ3 HH21
CONECT      CZ3    3 CH2  CE3 HZ31
CONECT      CE3    3 CZ3  CD2 HE31
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD11    1 CD1
CONECT     HE11    1 CE1
CONECT     HZ11    1 CZ1
CONECT     HZ21    1 CZ2
CONECT     HH21    1 CH2
CONECT     HZ31    1 CZ3
CONECT     HE31    1 CE3
CONECT      HC     1 C
END   
HET    NPD             29
HETNAM     NPD 2-METHYL-3-NAPHTHALEN-1-YL-PROPIONALDEHYDE
FORMUL      NPD    C14 H14 O1

RESIDUE   NPE     33
CONECT      C1     3 N1   C2   C6
CONECT      N1     3 C1   O1N  O2N
CONECT      O1N    1 N1
CONECT      O2N    1 N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O3P
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O3P    2 C4   P
CONECT      P      4 O3P  O1P  O2P  C7
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      C7     4 P    C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O1   O2
CONECT      O1     1 C11
CONECT      O2     2 C11  HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO2    1 O2
END   
HET    NPE             33
HETNAM     NPE 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID
FORMUL      NPE    C11 H13 N1 O7 P1 1-

RESIDUE   NPF     35
CONECT      C1     3 C2   C6   O1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      N6     3 C6   O6A  O6B
CONECT      O6A    1 N6
CONECT      O6B    1 N6
CONECT      O1'    2 C1   C1'
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO'4
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O5'    2 C1'  C5'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H4'    1 C4'
CONECT     HO'4    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    NPF             35
HETNAM     NPF ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE
FORMUL      NPF    C12 H15 N1 O7

RESIDUE   NPG     31
CONECT      O61    1 C6
CONECT      O62    2 C6   H62
CONECT      C6     3 O61  O62  C5
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      O31    1 C3
CONECT      C3     3 C4   O31  N1
CONECT      N1     3 C3   C1   HN1
CONECT      O11    1 C2
CONECT      O12    2 C2   H12
CONECT      C2     3 O11  O12  C1
CONECT      C1     4 N1   C2   CG   H1
CONECT      CG     3 C1   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H62    1 O62
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN1    1 N1
CONECT      H12    1 O12
CONECT      H1     1 C1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    NPG             31
HETNAM     NPG N-SUCCINYL PHENYLGLYCINE
FORMUL      NPG    C12 H13 N1 O5

RESIDUE   NPH     41
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD2  HD3
CONECT      CE     3 CD   OZ   NZ
CONECT      OZ     1 CE
CONECT      NZ     3 CE   C6   HZ
CONECT      C6     3 NZ   C5   C6A
CONECT      C5     3 C6   C4A  H5
CONECT      C6A    3 C6   C10  C7
CONECT      C4A    3 C5   C4   C1A
CONECT      C10    3 C6A  C1A  N10
CONECT      C7     3 C6A  C8   H7
CONECT      C4     3 C4A  C3   H4
CONECT      C1A    3 C4A  C10  N1
CONECT      N10    2 C10  C9
CONECT      C8     3 C7   C9   H8
CONECT      C3     3 C4   C2   H3
CONECT      N1     2 C1A  C2
CONECT      C9     3 N10  C8   H9
CONECT      C2     3 C3   N1   HC2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HZ     1 NZ
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      HC2    1 C2
CONECT      HXT    1 OXT
END   
HET    NPH             41
HETNAM     NPH CYSTEINE-METHYLENE-CARBAMOYL-1,10-PHENANTHROLINE
FORMUL      NPH    C17 H16 N4 O3 S1

RESIDUE   NPI     25
CONECT      C2     4 C3   C1   N2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C1     3 C2   O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HOC
CONECT      N2     3 C2  HN21 HN22
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   HO
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HOC    1 O12
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO     1 O72
END   
HET    NPI             25
HETNAM     NPI 2-AMINOPIMELIC ACID
FORMUL      NPI    C7 H13 N1 O4

RESIDUE   NPJ     57
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1A    2 C1A  C4B
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 C2B  O1B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 O1A  C3B  C5B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O1B    2 C1B  C4C
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1C    3 C2C  C6C  N1C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 O1B  C3C  C5C
CONECT      C5C    3 C4C  C6C  H5C
CONECT      C6C    3 C1C  C5C  H6C
CONECT      N1C    3 C1C  O2C  O3C
CONECT      O2C    1 N1C
CONECT      O3C    1 N1C
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO4A    1 O4A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
END   
HET    NPJ             57
HETSYN     NPJ P-NITROPHENYL MALTOSIDE
HETNAM     NPJ 4-NITROPHENYL 4-O-ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GALACT
HETNAM   2 NPJ OPYRANOSIDE
FORMUL      NPJ    C18 H25 N1 O13

RESIDUE   NPL     33
CONECT      N1     3 C1   C2   C6
CONECT      C1     4 N1   H11  H12  H13
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2   H21  H22  H23
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N4   H41  H42
CONECT      N4     3 C4A HN41 HN42
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P  H51  H52
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C6     3 N1   C5   H6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2A
CONECT      H22    1 C2A
CONECT      H23    1 C2A
CONECT      HO3    1 O3
CONECT      H41    1 C4A
CONECT      H42    1 C4A
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5A
CONECT      H52    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H6     1 C6
END   
HET    NPL             33
HETNAM     NPL N-METHYL-4-DEOXY-4-AMINO-PYRIDOXAL-5-PHOSPHATE
FORMUL      NPL    C9 H16 N2 O5 P1 1+

RESIDUE   NPM     49
CONECT      N11    2 C1A  C1E
CONECT      N12    2 C1F  C1G
CONECT      N13    2 C1Q  C1T
CONECT      N14    2 C1U  C1Y
CONECT      C1A    3 N11  C1B  H1A
CONECT      C1B    3 C1A  C1C  H1B
CONECT      C1C    3 C1B  C1D  H1C
CONECT      C1D    3 C1C  C1E  H1D
CONECT      C1E    3 N11  C1D  C1F
CONECT      C1F    3 N12  C1E  H1F
CONECT      C1G    3 N12  C1H  C1L
CONECT      C1H    3 C1G  C1I  H1H
CONECT      C1I    3 C1H  C1J  H1I
CONECT      C1J    3 C1I  C1K  C1M
CONECT      C1K    3 C1J  C1L  H1K
CONECT      C1L    3 C1G  C1K  H1L
CONECT      C1M    4 C1J  C1N H1M1 H1M2
CONECT      C1N    3 C1M  C1O  C1S
CONECT      C1O    3 C1N  C1P  H1O
CONECT      C1P    3 C1O  C1Q  H1P
CONECT      C1Q    3 N13  C1P  C1R
CONECT      C1R    3 C1Q  C1S  H1R
CONECT      C1S    3 C1N  C1R  H1S
CONECT      C1T    3 N13  C1U  H1T
CONECT      C1U    3 N14  C1T  C1V
CONECT      C1V    3 C1U  C1W  H1V
CONECT      C1W    3 C1V  C1X  H1W
CONECT      C1X    3 C1W  C1Y  H1X
CONECT      C1Y    3 N14  C1X  H1Y
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H1C    1 C1C
CONECT      H1D    1 C1D
CONECT      H1F    1 C1F
CONECT      H1H    1 C1H
CONECT      H1I    1 C1I
CONECT      H1K    1 C1K
CONECT      H1L    1 C1L
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT      H1O    1 C1O
CONECT      H1P    1 C1P
CONECT      H1R    1 C1R
CONECT      H1S    1 C1S
CONECT      H1T    1 C1T
CONECT      H1V    1 C1V
CONECT      H1W    1 C1W
CONECT      H1X    1 C1X
CONECT      H1Y    1 C1Y
END   
HET    NPM             49
HETSYN     NPM 1,1-BIS(N-(4-PHENYL)-2-PYRIDYLCABOXALDIMINE)METHANE
HETNAM     NPM N-[(1E)-PYRIDIN-2-YLMETHYLENE]-N-[4-(4-{[(1E)-PYRIDIN-2
HETNAM   2 NPM -YLMETHYLENE]AMINO}BENZYL)PHENYL]AMINE
FORMUL      NPM    C25 H20 N4

RESIDUE   NPN     12
CONECT      C      1 N
CONECT      N      2 C    C1
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    NPN             12
HETNAM     NPN N-PROPYL ISOCYANIDE
FORMUL      NPN    C4 H7 N1

RESIDUE   NPO     15
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   OH
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      OH     2 C4   HO
CONECT      N1     3 C1   O2   O3
CONECT      O2     1 N1
CONECT      O3     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO     1 OH
END   
HET    NPO             15
HETNAM     NPO P-NITROPHENOL
FORMUL      NPO    C6 H5 N1 O3

RESIDUE   NPP     55
CONECT      N1     3 O1   C2   C6
CONECT      O1     1 N1
CONECT      C2     4 N1   CM1  CM2  C3
CONECT      CM1    4 C2  HM11 HM12 HM13
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N2   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   CM3  CM4
CONECT      CM3    4 C6  HM31 HM32 HM33
CONECT      CM4    4 C6  HM41 HM42 HM43
CONECT      N2     3 C4   C7   HN2
CONECT      C7     3 N2   C8   C12
CONECT      C8     3 C7   N3   C9
CONECT      N3     3 C8   O2   O3
CONECT      O2     1 N3
CONECT      O3     1 N3
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N4   C11
CONECT      N4     3 C10  O4   O5
CONECT      O4     1 N4
CONECT      O5     1 N4
CONECT      C11    3 C10  C12  N5
CONECT      C12    3 C7   C11  H12
CONECT      N5     3 C11  C13  HN5
CONECT      C13    4 N5   C14 H131 H132
CONECT      C14    4 C13  N6  H141 H142
CONECT      N6     3 C14 HN61 HN62
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      HN5    1 N5
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    NPP             55
HETNAM     NPP N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1
HETNAM   2 NPP -OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE
FORMUL      NPP    C17 H27 N6 O5 1-

RESIDUE   NPR     31
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   N12
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   N7   C11
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C13
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 C6   N10  N12
CONECT      N12    3 C2   C11  H12
CONECT      C13    4 C8   O14  C15  H13
CONECT      O14    2 C13  H14
CONECT      C15    4 C13  O16  C17  H15
CONECT      O16    2 C15  H16
CONECT      C17    4 C15  O18 H171 H172
CONECT      O18    2 C17  H18
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT      H15    1 C15
CONECT      H16    1 O16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 O18
END   
HET    NPR             31
HETSYN     NPR 7,8-DIHYDRONEOPTERIN
HETNAM     NPR 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PT
HETNAM   2 NPR ERIDINONE
FORMUL      NPR    C9 H13 N5 O4

RESIDUE   NPT     19
CONECT      N      3 C1   HN1  HN2
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   H41  H42  H43
CONECT      C5     4 C2   H51  H52  H53
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    NPT             19
HETNAM     NPT NEOPENTYLAMINE
FORMUL      NPT    C5 H13 N1

RESIDUE   NPY     18
CONECT      C1     3 C2   C8A  H11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    NPY             18
HETNAM     NPY NAPHTHALENE
FORMUL      NPY    C10 H8

RESIDUE    NQ     19
CONECT      OAB    1 CAK
CONECT      CAK    3 OAB  CAM  CAI
CONECT      CAM    3 CAK  CAG  CAL
CONECT      CAG    3 CAM  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAL  HAF
CONECT      CAL    3 CAM  CAF  CAJ
CONECT      CAJ    3 CAL  OAA  CAH
CONECT      OAA    1 CAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAK  CAH  OAC
CONECT      OAC    2 CAI  HAC
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAC    1 OAC
END   
HET    NQ              19
HETSYN     NQ  2-HYDROXY-1,4-NAPHTHOQUINONE
HETNAM     NQ  2-HYDROXYNAPHTHOQUINONE
FORMUL      NQ     C10 H6 O3

RESIDUE   NQG     83
CONECT      CAA    4 CAS HAA1 HAA2 HAA3
CONECT      CAS    4 CAA  OBE HAS1 HAS2
CONECT      OBE    2 CAS  CBL
CONECT      CBL    3 OBE  OAK  CBT
CONECT      OAK    1 CBL
CONECT      CBT    4 CBL  CBS HBT1 HBT2
CONECT      CBS    4 CBT  OAL  CBK  HBS
CONECT      OAL    2 CBS HOAL
CONECT      CBK    3 CBS  OAJ  N
CONECT      OAJ    1 CBK
CONECT      N      3 CBK  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAT  HB1  HB2
CONECT      CAT    4 CB   CAM HAT1 HAT2
CONECT      CAM    2 CAT  NAC
CONECT      NAC    1 CAM
CONECT      C      3 CA   O    NBA
CONECT      O      1 C
CONECT      NBA    3 C    CBQ HNBA
CONECT      CBQ    4 NBA  CAX  CBJ  HBQ
CONECT      CAX    4 CBQ  CAU HAX1 HAX2
CONECT      CAU    4 CAX  CAV HAU1 HAU2
CONECT      CAV    4 CAU  NAZ HAV1 HAV2
CONECT      NAZ    3 CAV  CBG HNAZ
CONECT      CBG    3 NAZ  NAE  NAD
CONECT      NAE    3 CBG HAE1 HAE2
CONECT      NAD    2 CBG HNAD
CONECT      CBJ    3 CBQ  OAI  NBB
CONECT      OAI    1 CBJ
CONECT      NBB    3 CBJ  CBR HNBB
CONECT      CBR    4 NBB  CBH  CAY  HBR
CONECT      CBH    3 CBR  OAG  NAF
CONECT      OAG    1 CBH
CONECT      NAF    3 CBH HAF1 HAF2
CONECT      CAY    4 CBR  CBM HAY1 HAY2
CONECT      CBM    3 CAY  CBO  CAR
CONECT      CBO    3 CBM  CAQ  CBN
CONECT      CAQ    3 CBO  CAO  HAQ
CONECT      CAO    3 CAQ  CAN  HAO
CONECT      CAN    3 CAO  CAP  HAN
CONECT      CAP    3 CAN  CBN  HAP
CONECT      CBN    3 CBO  CAP  NBD
CONECT      NBD    3 CBN  CAR HNBD
CONECT      CAR    3 CBM  NBD  HAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT      HBS    1 CBS
CONECT     HOAL    1 OAL
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HNBA    1 NBA
CONECT      HBQ    1 CBQ
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HNAZ    1 NAZ
CONECT     HAE1    1 NAE
CONECT     HAE2    1 NAE
CONECT     HNAD    1 NAD
CONECT     HNBB    1 NBB
CONECT      HBR    1 CBR
CONECT     HAF1    1 NAF
CONECT     HAF2    1 NAF
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT     HNBD    1 NBD
CONECT      HAR    1 CAR
END   
HET    NQG             83
HETNAM     NQG 5-AZANYLIDYNE-N-[(2S)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]
HETNAM   2 NQG -L-NORVALYL-L-ARGINYL-L-TRYPTOPHANAMIDE
FORMUL      NQG    C28 H39 N9 O7

RESIDUE   NQI     83
CONECT      CAB    4 CAS HAB1 HAB2 HAB3
CONECT      CAS    4 CAB  OBD HAS1 HAS2
CONECT      OBD    2 CAS  CBK
CONECT      CBK    3 OBD  OAK  CBS
CONECT      OAK    1 CBK
CONECT      CBS    4 CBK  CBR HBS1 HBS2
CONECT      CBR    4 CBS  OAL  CBJ  HBR
CONECT      OAL    2 CBR HOAL
CONECT      CBJ    3 CBR  OAJ  N
CONECT      OAJ    1 CBJ
CONECT      N      3 CBJ  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAM  HB1  HB2
CONECT      CAM    3 CB   CAA  HAM
CONECT      CAA    3 CAM HAA1 HAA2
CONECT      C      3 CA   O    NAZ
CONECT      O      1 C
CONECT      NAZ    3 C    CBP HNAZ
CONECT      CBP    4 NAZ  CAW  CBI  HBP
CONECT      CAW    4 CBP  CAT HAW1 HAW2
CONECT      CAT    4 CAW  CAU HAT1 HAT2
CONECT      CAU    4 CAT  NAY HAU1 HAU2
CONECT      NAY    3 CAU  CBF HNAY
CONECT      CBF    3 NAY  NAE  NAD
CONECT      NAE    2 CBF HNAE
CONECT      NAD    3 CBF HAD1 HAD2
CONECT      CBI    3 CBP  OAI  NBB
CONECT      OAI    1 CBI
CONECT      NBB    3 CBI  CBQ HNBB
CONECT      CBQ    4 NBB  CBG  CAX  HBQ
CONECT      CBG    3 CBQ  OAG  NAF
CONECT      OAG    1 CBG
CONECT      NAF    3 CBG HAF1 HAF2
CONECT      CAX    4 CBQ  CBL HAX1 HAX2
CONECT      CBL    3 CAX  CBN  CAR
CONECT      CBN    3 CBL  CAQ  CBM
CONECT      CAQ    3 CBN  CAO  HAQ
CONECT      CAO    3 CAQ  CAN  HAO
CONECT      CAN    3 CAO  CAP  HAN
CONECT      CAP    3 CAN  CBM  HAP
CONECT      CBM    3 CBN  CAP  NBC
CONECT      NBC    3 CBM  CAR HNBC
CONECT      CAR    3 CBL  NBC  HAR
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT      HBR    1 CBR
CONECT     HOAL    1 OAL
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HAM    1 CAM
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HNAZ    1 NAZ
CONECT      HBP    1 CBP
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HNAY    1 NAY
CONECT     HNAE    1 NAE
CONECT     HAD1    1 NAD
CONECT     HAD2    1 NAD
CONECT     HNBB    1 NBB
CONECT      HBQ    1 CBQ
CONECT     HAF1    1 NAF
CONECT     HAF2    1 NAF
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT     HNBC    1 NBC
CONECT      HAR    1 CAR
END   
HET    NQI             83
HETNAM     NQI N~2~-[(2S)-2-{[(2R)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]AM
HETNAM   2 NQI INO}PENT-4-ENOYL]-L-ARGINYL-L-TRYPTOPHANAMIDE
FORMUL      NQI    C28 H40 N8 O7

RESIDUE   NR2     39
CONECT      S1     4 N24  O23  O22  C2
CONECT      N24    3 S1  H241 H242
CONECT      O23    1 S1
CONECT      O22    1 S1
CONECT      C2     3 S1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   N8   C4
CONECT      N8     3 C5   C9   HN8
CONECT      C9     3 N8   O13  N10
CONECT      O13    1 C9
CONECT      N10    3 C9   S11  H10
CONECT      S11    4 N10  O15  O14  C12
CONECT      O15    1 S11
CONECT      O14    1 S11
CONECT      C12    3 S11  C20  C16
CONECT      C20    3 C12  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C21  C17
CONECT      C21    4 C18 H211 H212 H213
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C12  C17  H16
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H10    1 N10
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    NR2             39
HETNAM     NR2 N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBE
HETNAM   2 NR2 NZENESULFONAMIDE
FORMUL      NR2    C14 H15 N3 O5 S2

RESIDUE   NRB     83
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   O1   C27  H3
CONECT      O1     2 C3   C4
CONECT      C4     3 O1   O2   C5
CONECT      O2     1 C4
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     3 C5   O3   C8
CONECT      O3     1 C7
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C10    4 C8   O4   C19  H10
CONECT      O4     2 C10  C11
CONECT      C11    4 O4   O5   C18  H11
CONECT      O5     2 C11  C12
CONECT      C12    4 O5   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  N1   C18  H15
CONECT      N1     3 C15  C16  C17
CONECT      C16    4 N1  H161 H162 H163
CONECT      C17    4 N1  H171 H172 H173
CONECT      C18    4 C11  C15  O6   H18
CONECT      O6     2 C18  H6
CONECT      C19    4 C10  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 C22  O7   C25
CONECT      O7     1 C24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    4 C3   C26  C28  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H18    1 C18
CONECT      H6     1 O6
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    NRB             83
HETNAM     NRB NARBOMYCIN
FORMUL      NRB    C28 H47 N1 O7

RESIDUE   NRG     28
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   N1  HNH1
CONECT      NH2    2 CZ  HNH2
CONECT      C      3 CA   OA1  OA2
CONECT      OA1    1 C
CONECT      OA2    2 C   HOA2
CONECT      N1     3 NH1  O2   O3
CONECT      O2     1 N1
CONECT      O3     1 N1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HNE    1 NE
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HOA2    1 OA2
END   
HET    NRG             28
HETSYN     NRG NNA
HETNAM     NRG N-OMEGA-NITRO-L-ARGININE
FORMUL      NRG    C6 H13 N5 O4

RESIDUE   NRI     24
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  C6'  H4'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C6'    4 C4'  N1' H6'1 H6'2
CONECT      N1'    3 C2'  C6' HN'1
CONECT      O3'    2 C3' HO'3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HN'1    1 N1'
CONECT     HO'3    1 O3'
END   
HET    NRI             24
HETNAM     NRI PHOSPHORIC ACID MONO-(4-HYDROXY-PYRROLIDIN-3-YLMETHYL) 
HETNAM   2 NRI ESTER
FORMUL      NRI    C5 H12 N1 O5 P1

RESIDUE   NRQ     48
CONECT      N1     2 CA1  C4
CONECT      CA1    3 N1   CB1  C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  SD1 HG11 HG12
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA3  O    C3
CONECT      O      1 C
CONECT      SD1    2 CG1  CE3
CONECT      CE3    4 SD1 HE31 HE32 HE33
CONECT      C3     4 C    H31  H32  H33
CONECT      C4     3 N1   O1   C5
CONECT      O1     1 C4
CONECT      C5     4 C4   H51  H52  H53
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
CONECT     HE33    1 CE3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    NRQ             48
HETSYN     NRQ CHROMOPHORE (MET-TYR-GLY)
HETNAM     NRQ [(4R,5R)-2-[(1S)-1-AMINO-3-(METHYLSULFANYL)PROPYL]-5-HY
HETNAM   2 NRQ DROXY-4-(4-HYDROXYBENZYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]
HETNAM   3 NRQ ACETALDEHYDE
FORMUL      NRQ    C19 H21 N3 O4 S1

RESIDUE   NRT     30
CONECT      C2     3 N3   N2   N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C4'    4 O4'  C2'  C60  H4'
CONECT      O4'    2 C4'  C14
CONECT      C3'    4 C2'  C14 H3'1 H3'2
CONECT      C2'    4 C4'  C3' H2'1 H2'2
CONECT      N9     3 C4   C8   H9
CONECT      N3     2 C2   C4
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     2 C6   C60
CONECT      C60    4 C4'  O6  H601 H602
CONECT      C14    4 O4'  C3' H141 H142
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H9     1 N9
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H8     1 C8
END   
HET    NRT             30
HETNAM     NRT 6-(TETRAHYDRO-2-FURANYLMETHOXY)-9H-PURIN-2-AMINE
FORMUL      NRT    C10 H13 N5 O2

RESIDUE   NRU     25
CONECT      N1     4 RU  HN11  HN1 HN12
CONECT      N4     4 RU   HN4 HN41 HN42
CONECT      N5     4 RU   HN5 HN51 HN52
CONECT      N2     4 RU   HN2 HN21 HN22
CONECT      N3     4 RU   HN3 HN31 HN32
CONECT      N6     4 RU   HN6 HN61 HN62
CONECT     HN11    1 N1
CONECT      HN1    1 N1
CONECT     HN12    1 N1
CONECT      HN4    1 N4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN2    1 N2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN6    1 N6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    NRU             25
HETSYN     NRU HEXAAMINORUTHENIUM
HETNAM     NRU RUTHENIUM (III) HEXAAMINE ION
FORMUL      NRU    H18 N6 Ru1 3+

RESIDUE   NS1    102
CONECT      C1     4 CM1  CM2  C2   H1
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C1  HM21 HM22 HM23
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   C8   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C12
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C33
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C31  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  CM3  CM4  H36
CONECT      CM3    4 C36 HM31 HM32 HM33
CONECT      CM4    4 C36 HM41 HM42 HM43
CONECT      H1     1 C1
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    NS1            102
HETNAM     NS1 DIHYDRO-NEUROSPORENE
FORMUL      NS1    C40 H62

RESIDUE   NS5    102
CONECT      C1     4 CM1  CM2  C2   H1
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C1  HM21 HM22 HM23
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   C8   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C12
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C33
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C31  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  CM3  CM4  H36
CONECT      CM3    4 C36 HM31 HM32 HM33
CONECT      CM4    4 C36 HM41 HM42 HM43
CONECT      H1     1 C1
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    NS5            102
HETNAM     NS5 DIHYDRO-NEUROSPORENE
FORMUL      NS5    C40 H62

RESIDUE   NSA     19
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      C1     4 CL1  CL2  C2   H1
CONECT      C2     3 C1   O1   N1
CONECT      O1     1 C2
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   H8
CONECT      N1     3 C2   C3   HN1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C8   N1   C4
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H4     1 C4
END   
HET    NSA             19
HETNAM     NSA 2,2-DICHLORO-N-PHENYL-ACETAMIDE
FORMUL      NSA    C8 H7 Cl2 N1 O1

RESIDUE   NSB     27
CONECT      O50    2 S8   H50
CONECT      S8     4 O50  O46  O48  C6
CONECT      O46    1 S8
CONECT      O48    1 S8
CONECT      C6     4 S8   C4   H61  H62
CONECT      C4     4 C6   C2   H41  H42
CONECT      C2     4 C4   N1   H21  H22
CONECT      N1     4 C2   C20  C18  C16
CONECT      C20    4 N1  H201 H202 H203
CONECT      C18    4 N1  H181 H182 H183
CONECT      C16    4 N1  H161 H162 H163
CONECT      H50    1 O50
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    NSB             27
HETNAM     NSB N,N,N-TRIMETHYL-3-SULFOPROPAN-1-AMINIUM
FORMUL      NSB    C6 H16 N1 O3 S1 1+

RESIDUE   NSC     48
CONECT      C12    3 C3   C11  H12
CONECT      C3     3 C12  C2   C4
CONECT      C2     3 C3   N1   C7
CONECT      N1     3 C2  HN11 HN12
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C8   N5
CONECT      C8     4 C6   H81  H82  H83
CONECT      N5     2 C6   C4
CONECT      C4     3 C3   N5   C9
CONECT      C9     3 C4   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  N13
CONECT      N13    3 C11  C14  H13
CONECT      C14    3 N13  O28  N15
CONECT      O28    1 C14
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C17  C27
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C24  C19
CONECT      C24    3 C18  N25  C23
CONECT      N25    3 C24 H251 H252
CONECT      C23    3 C24  C21  H23
CONECT      C21    3 C23  C20  N22
CONECT      C20    4 C21 H201 H202 H203
CONECT      N22    2 C21  C19
CONECT      C19    3 C18  N22  C26
CONECT      C26    3 C19  C27  H26
CONECT      C27    3 C16  C26  H27
CONECT      H12    1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 N13
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H23    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    NSC             48
HETNAM     NSC N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
FORMUL      NSC    C21 H20 N6 O1

RESIDUE   NSI     63
CONECT      O52    1 S48
CONECT      S48    4 O52  O50  C51  N17
CONECT      O50    1 S48
CONECT      C51    3 S48  C55  C54
CONECT      C55    3 C51  C56  H55
CONECT      C56    3 C55  C53  H56
CONECT      C53    3 C56  C57  H53
CONECT      C57    3 C53  C54  H57
CONECT      C54    3 C51  C57  H54
CONECT      N17    3 S48  C15 HN17
CONECT      C15    3 N17  O16  C13
CONECT      O16    1 C15
CONECT      C13    3 C15  N10  C7
CONECT      N10    3 C13  C12  C6
CONECT      C12    4 N10  C34 H121 H122
CONECT      C34    3 C12  C37  C36
CONECT      C37    3 C34  C38  H37
CONECT      C38    3 C37  C35  H38
CONECT      C36    3 C34  C39  H36
CONECT      C39    3 C36  C43  C35
CONECT      C43    4 C39  F47  F46  F45
CONECT      F47    1 C43
CONECT      F46    1 C43
CONECT      F45    1 C43
CONECT      C35    3 C38  C39  H35
CONECT      C6     3 N10  C2   C3
CONECT      C2     3 C6   C5   H2
CONECT      C5     3 C2   C4   H5
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C4   C3   H1
CONECT      C7     3 C13  C3   C14
CONECT      C3     3 C6   C1   C7
CONECT      C14    3 C7   C20  C19
CONECT      C20    3 C14  C21  H20
CONECT      C21    3 C20  C18  H21
CONECT      C19    3 C14  C22  H19
CONECT      C22    3 C19  C18  H22
CONECT      C18    3 C21  C22  O27
CONECT      O27    2 C18  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H53    1 C53
CONECT      H57    1 C57
CONECT      H54    1 C54
CONECT     HN17    1 N17
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    NSI             63
HETNAM     NSI 3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3-(TRIFLUOROM
HETNAM   2 NSI ETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE
FORMUL      NSI    C30 H23 F3 N2 O4 S1

RESIDUE   NSK     35
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      O3     1 C4
CONECT      C4     3 C3   O3   N1
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C7   H5
CONECT      C6     3 C5   O4   O5
CONECT      O4     1 C6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N2  H101 H102
CONECT      N2     3 C10 HN21 HN22
CONECT      O5     2 C6   HO5
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO5    1 O5
END   
HET    NSK             35
HETSYN     NSK N~2~-(3-CARBOXYPROPANOYL)-L-LYSINE
HETNAM     NSK N-SUCCINYL LYSINE
FORMUL      NSK    C10 H18 N2 O5

RESIDUE   NSN     25
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   O1   N3
CONECT      O1     1 C3
CONECT      N1     3 C2   C4   HN1
CONECT      C4     4 N1   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   O2   O3
CONECT      O2     1 C6
CONECT      O3     1 C6
CONECT      C7     3 C4   N2   O4
CONECT      N2     3 C7  HN21 HN22
CONECT      O4     1 C7
CONECT      N3     3 C3  HN31 HN32
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    NSN             25
HETNAM     NSN N~2~-(2-AMINO-1-METHYL-2-OXOETHYLIDENE)ASPARAGINATE
FORMUL      NSN    C7 H11 N3 O4

RESIDUE   NSP     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CP  HCA1 HCA2
CONECT      CP     3 CA   CQ1  CQ2
CONECT      CQ1    3 CP   NR1  HQ1
CONECT      CQ2    3 CP   NQ2  NR2
CONECT      NR1    2 CQ1  CS
CONECT      NQ2    3 CQ2 HQ21 HQ22
CONECT      NR2    2 CQ2  CS
CONECT      CS     3 NR1  NR2  CS1
CONECT      CS1    4 CS  HS11 HS12 HS13
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT      HQ1    1 CQ1
CONECT     HQ21    1 NQ2
CONECT     HQ22    1 NQ2
CONECT     HS11    1 CS1
CONECT     HS12    1 CS1
CONECT     HS13    1 CS1
END   
HET    NSP             20
HETNAM     NSP 5-(AMINOMETHYL)-2-METHYLPYRIMIDIN-4-AMINE
FORMUL      NSP    C6 H10 N4

RESIDUE   NSS     52
CONECT      OAX    1 SBE
CONECT      SBE    4 OAX  OAY  NAT  O5'
CONECT      OAY    1 SBE
CONECT      NAT    3 SBE  C    HAT
CONECT      C      3 NAT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      4 CA   HN1  HN2  HN3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      O5'    2 SBE  C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      HAT    1 NAT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
END   
HET    NSS             52
HETSYN     NSS ASN-SA
HETNAM     NSS 5'-O-[N-(L-ASPARAGINYL)SULFAMOYL]ADENOSINE
FORMUL      NSS    C14 H21 N8 O8 S1 1+

RESIDUE   NST     29
CONECT      N1     3 C2   S13  HN1
CONECT      C2     3 N1   C3   C4
CONECT      C3     3 C2   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C7   N2
CONECT      C7     3 C5   C6   H7
CONECT      N2     3 C6   O1   O2
CONECT      S13    4 N1   C15  O16  O17
CONECT      C15    3 S13  C18  C19
CONECT      O16    1 S13
CONECT      O17    1 S13
CONECT      C18    3 C15  S20  C21
CONECT      C19    3 C15  C22  H19
CONECT      S20    2 C18  C22
CONECT      C21    3 C18  O23  O24
CONECT      C22    3 C19  S20  H22
CONECT      O23    2 C21  H23
CONECT      O24    1 C21
CONECT      O1     1 N2
CONECT      O2     1 N2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H19    1 C19
CONECT      H22    1 C22
xxCONECT      H23    1 O23
END   
HET    NST             29
HETNAM     NST 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACI
HETNAM   2 NST D
FORMUL      NST    C11 H8 N2 O6 S2

RESIDUE    NT     57
CONECT      C1     3 N1   N2   N3
CONECT      N1     2 C1   HN1
CONECT      N2     3 C1  HN21 HN22
CONECT      N3     3 C1   C2   HN3
CONECT      C2     4 N3   C3   H21  H22
CONECT      C3     3 C2   O1   N4
CONECT      O1     1 C3
CONECT      N4     3 C3   C4   HN4
CONECT      C4     3 N4   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N5   C9
CONECT      N5     3 C6   C8   C7
CONECT      C8     4 N5   H81  H82  H83
CONECT      C7     3 C4   N5   H7
CONECT      C9     3 C6   O2   N6
CONECT      O2     1 C9
CONECT      N6     3 C9   C10  HN6
CONECT      C10    3 N6   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N7   C15
CONECT      N7     3 C12  C14  C13
CONECT      C14    4 N7  H141 H142 H143
CONECT      C13    3 C10  N7   H13
CONECT      C15    3 C12  O3   N8
CONECT      O3     1 C15
CONECT      N8     3 C15  C16  HN8
CONECT      C16    4 N8   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  N9   N10
CONECT      N9     2 C18  HN9
CONECT      N10    3 C18 HN01 HN02
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H7     1 C7
CONECT      HN6    1 N6
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H13    1 C13
CONECT      HN8    1 N8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN9    1 N9
CONECT     HN01    1 N10
CONECT     HN02    1 N10
END   
HET    NT              57
HETNAM     NT  NETROPSIN
FORMUL      NT     C18 H26 N10 O3

RESIDUE   NT1    213
CONECT      C10    4 C11  C16 H101 H102
CONECT      C11    4 C10  O12  C13  H11
CONECT      O12    2 C11  C1C
CONECT      C13    4 C11  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14 H151 H152 H153
CONECT      C16    4 C10  O17  C19  H16
CONECT      O17    2 C16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C19    4 C16  O1A  C1C  H19
CONECT      O1A    2 C19  C1B
CONECT      C1B    4 O1A H1B1 H1B2 H1B3
CONECT      C1C    4 O12  C19  O1D  H1C
CONECT      O1D    2 C1C  C20
CONECT      C20    4 O1D  C21  C26  H20
CONECT      C21    4 C20  O22  C23  H21
CONECT      O22    2 C21  C2C
CONECT      C23    4 C21  O24 H231 H232
CONECT      C26    4 C20  O27  C29  H26
CONECT      O27    2 C26  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      C29    4 C26  O2A  C2C  H29
CONECT      O2A    2 C29  C2B
CONECT      C2B    4 O2A H2B1 H2B2 H2B3
CONECT      C2C    4 O22  C29  O30  H2C
CONECT      O24    2 C23  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT      O30    2 C2C  C32
CONECT      C32    4 O30  C33  C3B  H32
CONECT      C33    4 C32  O34  C35  H33
CONECT      O34    2 C33  C3H
CONECT      C35    4 C33  O36 H351 H352
CONECT      O36    2 C35  S37
CONECT      S37    4 O36  O38  O39  O3A
CONECT      O38    2 S37  H38
CONECT      O39    1 S37
CONECT      O3A    1 S37
CONECT      C3B    4 C32  O3C  C3E  H3B
CONECT      O3C    2 C3B  C3D
CONECT      C3D    4 O3C H3D1 H3D2 H3D3
CONECT      C3E    4 C3B  O3F  C3H  H3E
CONECT      O3F    2 C3E  C3G
CONECT      C3G    4 O3F H3G1 H3G2 H3G3
CONECT      C3H    4 O34  C3E  O3I  H3H
CONECT      O3I    2 C3H  C40
CONECT      C40    4 O3I  C41  C46  H40
CONECT      C41    4 C40  O42  C43  H41
CONECT      O42    2 C41  C4C
CONECT      C43    4 C41  O44  O45  H43
CONECT      O44    2 C43  H44
CONECT      O45    2 C43  H45
CONECT      C46    4 C40  O47  C49  H46
CONECT      O47    2 C46  C48
CONECT      C48    4 O47 H481 H482 H483
CONECT      C49    4 C46  O4A  C4C  H49
CONECT      O4A    2 C49  C4B
CONECT      C4B    4 O4A H4B1 H4B2 H4B3
CONECT      C4C    4 O42  C49  O4D  H4C
CONECT      O4D    2 C4C  C50
CONECT      C50    4 O4D  C51  C59  H50
CONECT      C51    4 C50  O52  C53  H51
CONECT      O52    2 C51  C5L
CONECT      C53    4 C51  O54 H531 H532
CONECT      O54    2 C53  S55
CONECT      S55    4 O54  O56  O57  O58
CONECT      O56    2 S55  H56
CONECT      O57    1 S55
CONECT      O58    1 S55
CONECT      C59    4 C50  O5A  C5F  H59
CONECT      O5A    2 C59  S5B
CONECT      S5B    4 O5A  O5C  O5D  O5E
CONECT      O5C    2 S5B  H5C
CONECT      O5D    1 S5B
CONECT      O5E    1 S5B
CONECT      C5F    4 C59  O5G  C5L  H5F
CONECT      O5G    2 C5F  S5H
CONECT      S5H    4 O5G  O5I  O5J  O5K
CONECT      O5I    2 S5H  H5I
CONECT      O5J    1 S5H
CONECT      O5K    1 S5H
CONECT      C5L    4 O52  C5F  O5M  H5L
CONECT      O5M    2 C5L  C60
CONECT      C60    4 O5M  C61  C66  H60
CONECT      C61    4 C60  O62  C63  H61
CONECT      O62    2 C61  C6C
CONECT      C63    4 C61  O64  O65  H63
CONECT      O64    2 C63  H64
CONECT      O65    2 C63  H65
CONECT      C66    4 C60  O67  C69  H66
CONECT      O67    2 C66  C68
CONECT      C68    4 O67 H681 H682 H683
CONECT      C69    4 C66  O6A  C6C  H69
CONECT      O6A    2 C69  C6B
CONECT      C6B    4 O6A H6B1 H6B2 H6B3
CONECT      C6C    4 O62  C69  O6D  H6C
CONECT      O6D    2 C6C  C70
CONECT      C70    4 O6D  C71  C79  H70
CONECT      C71    4 C70  O72  C73  H71
CONECT      O72    2 C71  C7I
CONECT      C73    4 C71  O74 H731 H732
CONECT      O74    2 C73  S75
CONECT      S75    4 O74  O76  O77  O78
CONECT      O76    2 S75  H76
CONECT      O77    1 S75
CONECT      O78    1 S75
CONECT      C79    4 C70  O7A  C7C  H79
CONECT      O7A    2 C79  C7B
CONECT      C7B    4 O7A H7B1 H7B2 H7B3
CONECT      C7C    4 C79  O7D  C7I  H7C
CONECT      O7D    2 C7C  S7E
CONECT      S7E    4 O7D  O7F  O7G  O7H
CONECT      O7F    2 S7E  H7F
CONECT      O7G    1 S7E
CONECT      O7H    1 S7E
CONECT      C7I    4 O72  C7C H7I1 H7I2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT      H1C    1 C1C
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H29    1 C29
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2B3    1 C2B
CONECT      H2C    1 C2C
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H38    1 O38
CONECT      H3B    1 C3B
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3D3    1 C3D
CONECT      H3E    1 C3E
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H3G3    1 C3G
CONECT      H3H    1 C3H
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 O44
CONECT      H45    1 O45
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H49    1 C49
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H4B3    1 C4B
CONECT      H4C    1 C4C
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H56    1 O56
CONECT      H59    1 C59
CONECT      H5C    1 O5C
CONECT      H5F    1 C5F
CONECT      H5I    1 O5I
CONECT      H5L    1 C5L
CONECT      H60    1 C60
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT      H64    1 O64
CONECT      H65    1 O65
CONECT      H66    1 C66
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H683    1 C68
CONECT      H69    1 C69
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT      H6C    1 C6C
CONECT      H70    1 C70
CONECT      H71    1 C71
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT      H76    1 O76
CONECT      H79    1 C79
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H7B3    1 C7B
CONECT      H7C    1 C7C
CONECT      H7F    1 O7F
CONECT     H7I1    1 C7I
CONECT     H7I2    1 C7I
END   
HET    NT1            213
HETNAM     NT1 HEPARIN HEPTASACCHARIDE
FORMUL      NT1    C55 H98 O54 S6

RESIDUE   NT2     40
CONECT      S81    4 O82  O8Q  O8R  O8S
CONECT      O82    2 S81  C83
CONECT      C83    4 O82  C84  C8C  H83
CONECT      C84    4 C83  O85  C86  H84
CONECT      O85    2 C84  C8O
CONECT      C86    4 C84  O87 H861 H862
CONECT      O87    2 C86  S88
CONECT      C8C    4 C83  O8D  C8I  H8C
CONECT      O8D    2 C8C  S8E
CONECT      C8I    4 C8C  O8J  C8O  H8I
CONECT      O8J    2 C8I  S8K
CONECT      C8O    4 O85  C8I  O8P  H8O
CONECT      O8P    2 C8O  H8P
CONECT      S88    4 O87  O8A  O8B  O89
CONECT      O8A    1 S88
CONECT      O8B    1 S88
CONECT      O89    2 S88  H89
CONECT      O8Q    1 S81
CONECT      O8R    1 S81
CONECT      O8S    2 S81  H8S
CONECT      S8E    4 O8D  O8F  O8G  O8H
CONECT      O8F    1 S8E
CONECT      O8G    1 S8E
CONECT      O8H    2 S8E  H8H
CONECT      S8K    4 O8J  O8L  O8M  O8N
CONECT      O8L    1 S8K
CONECT      O8M    1 S8K
CONECT      O8N    2 S8K  H8N
CONECT      H83    1 C83
CONECT      H84    1 C84
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT      H8C    1 C8C
CONECT      H8I    1 C8I
CONECT      H8O    1 C8O
CONECT      H8P    1 O8P
CONECT      H89    1 O89
CONECT      H8S    1 O8S
CONECT      H8H    1 O8H
CONECT      H8N    1 O8N
END   
HET    NT2             40
HETNAM     NT2 2,3,4,6-TETRA-O-SULFOHEXOPYRANOSE
FORMUL      NT2    C6 H12 O18 S4

RESIDUE   NTA     22
CONECT      N1     3 C6   C10  C2
CONECT      C6     4 N1   C7   H61  H62
CONECT      C10    4 N1   C11 H101 H102
CONECT      C2     4 N1   C3   H21  H22
CONECT      C7     3 C6   O8   O9
CONECT      O8     2 C7   HO8
CONECT      O9     1 C7
CONECT      C3     3 C2   O4   O5
CONECT      C11    3 C10  O12  O13
CONECT      O12    2 C11 HO12
CONECT      O13    1 C11
CONECT      O4     2 C3   HO4
CONECT      O5     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO8    1 O8
xxCONECT     HO12    1 O12
CONECT      HO4    1 O4
END   
HET    NTA             22
HETNAM     NTA NITRILOTRIACETIC ACID
FORMUL      NTA    C6 H9 N1 O6

RESIDUE   NTB     16
CONECT      N      3 C    HN1  HN2
CONECT      C      4 N    C1   C2   C3
CONECT      C1     4 C    H11  H12  H13
CONECT      C2     4 C    H21  H22  H23
CONECT      C3     4 C    H31  H32  H33
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    NTB             16
HETNAM     NTB TERTIARY-BUTYLAMINE
FORMUL      NTB    C4 H11 N1

RESIDUE   NTC     20
CONECT      N1     3 O1   O2   C2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O7   C4   C6
CONECT      O7     2 C3   HO7
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      C6     3 C3   O5   O6
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO7    1 O7
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NTC             20
HETNAM     NTC 2-HYDROXY-2-NITROMETHYL SUCCINIC ACID
FORMUL      NTC    C5 H7 N1 O7

RESIDUE   NTD     33
CONECT      O1     1 C5
CONECT      C5     3 O1   C2   C6
CONECT      C2     4 C5   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C1   H41  H42
CONECT      C1     3 C4   O5   C6
CONECT      O5     1 C1
CONECT      C6     3 C5   C1   C7
CONECT      C7     3 C6   O7   C8
CONECT      O7     2 C7   HO7
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C14  C10
CONECT      C14    4 C11  F2   F3   F1
CONECT      F2     1 C14
CONECT      F3     1 C14
CONECT      F1     1 C14
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  N
CONECT      N      3 C9   ON2  ON1
CONECT      ON2    1 N
CONECT      ON1    1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO7    1 O7
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H10    1 C10
END   
HET    NTD             33
HETNAM     NTD 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}
HETNAM   2 NTD CYCLOHEXANE-1,3-DIONE
FORMUL      NTD    C14 H10 F3 N1 O5

RESIDUE   NTF     30
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   F1   F2   F3
CONECT      F1     1 C8
CONECT      F2     1 C8
CONECT      F3     1 C8
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    NTF             30
HETNAM     NTF N-TRIFLURO-ACETYL-BETA-D-GLUCOPYRANOSYLAMINE
FORMUL      NTF    C8 H12 F3 N1 O6

RESIDUE   NTH     57
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   H10
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17  C20
CONECT      C18    4 C13 H181 H182 H183
CONECT      C20    3 O17  O20  C22
CONECT      O20    1 C20
CONECT      C21    4 C22  C23 H221 H222
CONECT      C22    4 C20  C21 H211 H212
CONECT      C23    3 C21  O23  O24
CONECT      O23    1 C23
CONECT      O24    2 C23  H24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H221    1 C21
CONECT     H222    1 C21
CONECT     H211    1 C22
CONECT     H212    1 C22
xxCONECT      H24    1 O24
END   
HET    NTH             57
HETNAM     NTH SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,1
HETNAM   2 NTH 2,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANT
HETNAM   3 NTH HREN-17-YL) ESTER
FORMUL      NTH    C22 H30 O5

RESIDUE   NTJ     20
CONECT      O1     1 P1
CONECT      P1     4 O1   N1   O2   HP1
CONECT      N1     3 P1   C2   C1
CONECT      C2     4 N1  H2C1 H2C2 H2C3
CONECT      C1     4 N1  H1C1 H1C2 H1C3
CONECT      O2     2 P1   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT      HP1    1 P1
END   
HET    NTJ             20
HETNAM     NTJ R-ETHYL N,N-DIMETHYLPHOSPHONAMIDATE
FORMUL      NTJ    C4 H12 N1 O2 P1

RESIDUE   NTM     17
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C2   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      C8     3 C3   O3   O4
CONECT      O3     1 C8
CONECT      O4     2 C8   HO4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    NTM             17
HETNAM     NTM QUINOLINIC ACID
FORMUL      NTM    C7 H5 N1 O4

RESIDUE   NTN     16
CONECT      NZ     3 CI1  HZ1  HZ2
CONECT      CI1    3 NZ   CI2  NI1
CONECT      CI2    3 CI1  CI3  CI6
CONECT      NI1    2 CI1  H2
CONECT      CI3    3 CI2  CI4  H3
CONECT      CI4    3 CI3  NI2  H4
CONECT      NI2    2 CI4  CI5
CONECT      CI5    3 NI2  CI6  H5
CONECT      CI6    3 CI2  CI5  H6
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      H2     1 NI1
CONECT      H3     1 CI3
CONECT      H4     1 CI4
CONECT      H5     1 CI5
CONECT      H6     1 CI6
END   
HET    NTN             16
HETNAM     NTN ISONICOTINAMIDINE
FORMUL      NTN    C6 H7 N3

RESIDUE   NTO    144
CONECT      O10    2 C12 HO10
CONECT      C12    4 O10  C13  C1B  H12
CONECT      C13    4 C12  O14  C15  H13
CONECT      O14    2 C13  C1K
CONECT      C15    4 C13  O16 H151 H152
CONECT      O16    2 C15  S17
CONECT      S17    4 O16  O18  O19  O1A
CONECT      O18    2 S17 HO18
CONECT      O19    1 S17
CONECT      O1A    1 S17
CONECT      C1B    4 C12  O1C  C1E  H1B
CONECT      O1C    2 C1B HO1C
CONECT      C1E    4 C1B  C1K  N1F  H1E
CONECT      S1G    4 O1H  O1I  O1J  N1F
CONECT      O1H    1 S1G
CONECT      O1I    1 S1G
CONECT      O1J    2 S1G HO1J
CONECT      C1K    4 O14  C1E  O1L  H1K
CONECT      O1L    2 C1K  C20
CONECT      C20    4 O1L  C21  C26  H20
CONECT      C21    4 C20  O22  C23  H21
CONECT      O22    2 C21  C2C
CONECT      C23    3 C21  O24  O25
CONECT      O24    2 C23 HO24
CONECT      O25    1 C23
CONECT      C26    4 C20  O27  C29  H26
CONECT      O27    2 C26 HO27
CONECT      C29    4 C26  O2A  C2C  H29
CONECT      O2A    2 C29 HO2A
CONECT      C2C    4 O22  C29  O2D  H2C
CONECT      O2D    2 C2C  C30
CONECT      C30    4 O2D  C31  C39  H30
CONECT      C31    4 C30  O32  C33  H31
CONECT      O32    2 C31  C3L
CONECT      C33    4 C31  O34 H331 H332
CONECT      O34    2 C33  S35
CONECT      S35    4 O34  O36  O37  O38
CONECT      O36    1 S35
CONECT      O37    2 S35 HO37
CONECT      O38    1 S35
CONECT      C39    4 C30  O3A  C3F  H39
CONECT      O3A    2 C39  S3B
CONECT      S3B    4 O3A  O3C  O3D  O3E
CONECT      O3C    2 S3B HO3C
CONECT      O3D    1 S3B
CONECT      O3E    1 S3B
CONECT      C3F    4 C39  C3L  N3G  H3F
CONECT      S3H    4 O3I  O3J  O3K  N3G
CONECT      O3I    2 S3H HO3I
CONECT      O3J    1 S3H
CONECT      O3K    1 S3H
CONECT      C3L    4 O32  C3F  O3M  H3L
CONECT      O3M    2 C3L  C40
CONECT      C40    4 O3M  C41  C46  H40
CONECT      C41    4 C40  O42  C43  H41
CONECT      O42    2 C41  C4F
CONECT      C43    3 C41  O44  O45
CONECT      O44    2 C43 HO44
CONECT      O45    1 C43
CONECT      C46    4 C40  O47  C49  H46
CONECT      O47    2 C46 HO47
CONECT      C49    4 C46  O4A  C4F  H49
CONECT      O4A    2 C49  S4B
CONECT      S4B    4 O4A  O4C  O4D  O4E
CONECT      O4C    2 S4B HO4C
CONECT      O4D    1 S4B
CONECT      O4E    1 S4B
CONECT      C4F    4 O42  C49  O4G  H4F
CONECT      O4G    2 C4F  C50
CONECT      C50    4 O4G  C51  C59  H50
CONECT      C51    4 C50  O52  C53  H51
CONECT      O52    2 C51  C5L
CONECT      C53    4 C51  O54 H531 H532
CONECT      O54    2 C53  S55
CONECT      S55    4 O54  O56  O57  O58
CONECT      O56    1 S55
CONECT      O57    2 S55 HO57
CONECT      O58    1 S55
CONECT      C59    4 C50  O5A  C5F  H59
CONECT      O5A    2 C59 HO5A
CONECT      C5F    4 C59  C5L  N5G  H5F
CONECT      S5H    4 O5I  O5J  O5K  N5G
CONECT      O5I    1 S5H
CONECT      O5J    1 S5H
CONECT      O5K    2 S5H HO5K
CONECT      C5L    4 O52  C5F  O5M  H5L
CONECT      O5M    2 C5L  C5N
CONECT      C5N    4 O5M H5N1 H5N2 H5N3
CONECT      N5G    3 C5F  S5H HN5G
CONECT      N3G    3 C3F  S3H HN3G
CONECT      N1F    3 C1E  S1G HN1F
CONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO18    1 O18
CONECT      H1B    1 C1B
CONECT     HO1C    1 O1C
CONECT      H1E    1 C1E
CONECT     HO1J    1 O1J
CONECT      H1K    1 C1K
CONECT      H20    1 C20
CONECT      H21    1 C21
xxCONECT     HO24    1 O24
CONECT      H26    1 C26
CONECT     HO27    1 O27
CONECT      H29    1 C29
CONECT     HO2A    1 O2A
CONECT      H2C    1 C2C
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HO37    1 O37
CONECT      H39    1 C39
CONECT     HO3C    1 O3C
CONECT      H3F    1 C3F
CONECT     HO3I    1 O3I
CONECT      H3L    1 C3L
CONECT      H40    1 C40
CONECT      H41    1 C41
xxCONECT     HO44    1 O44
CONECT      H46    1 C46
CONECT     HO47    1 O47
CONECT      H49    1 C49
CONECT     HO4C    1 O4C
CONECT      H4F    1 C4F
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     HO57    1 O57
CONECT      H59    1 C59
CONECT     HO5A    1 O5A
CONECT      H5F    1 C5F
CONECT     HO5K    1 O5K
CONECT      H5L    1 C5L
CONECT     H5N1    1 C5N
CONECT     H5N2    1 C5N
CONECT     H5N3    1 C5N
CONECT     HN5G    1 N5G
CONECT     HN3G    1 N3G
CONECT     HN1F    1 N1F
END   
HET    NTO            144
HETNAM     NTO TRISULFOAMINO HEPARIN PENTASACCHARIDE
FORMUL      NTO    C31 H53 N3 O49 S8

RESIDUE   NTP    160
CONECT      O10    2 C11  C12
CONECT      C11    4 O10 H111 H112 H113
CONECT      C12    4 O10  C13  C1B  H12
CONECT      C13    4 C12  O14  C15  H13
CONECT      O14    2 C13  C1K
CONECT      C15    4 C13  O16 H151 H152
CONECT      O16    2 C15  S17
CONECT      S17    4 O16  O18  O19  O1A
CONECT      O18    2 S17  HO8
CONECT      O19    1 S17
CONECT      O1A    1 S17
CONECT      C1B    4 C12  O1C  C1E  H1B
CONECT      O1C    2 C1B  C1D
CONECT      C1D    4 O1C H1D1 H1D2 H1D3
CONECT      C1E    4 C1B  O1F  C1K  H1E
CONECT      O1F    2 C1E  S1G
CONECT      S1G    4 O1F  O1H  O1I  O1J
CONECT      O1H    1 S1G
CONECT      O1I    2 S1G  HO1
CONECT      O1J    1 S1G
CONECT      C1K    4 O14  C1E  O1L  H1K
CONECT      O1L    2 C1K  C20
CONECT      C20    4 O1L  C21  C26  H20
CONECT      C21    4 C20  O22  C23  H21
CONECT      O22    2 C21  C2C
CONECT      C23    3 C21  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H25
CONECT      C26    4 C20  O27  C29  H26
CONECT      O27    2 C26  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      C29    4 C26  O2A  C2C  H29
CONECT      O2A    2 C29  C2B
CONECT      C2B    4 O2A H2B1 H2B2 H2B3
CONECT      C2C    4 O22  C29  O2D  H2C
CONECT      O2D    2 C2C  C30
CONECT      C30    4 O2D  C31  C39  H30
CONECT      C31    4 C30  O32  C33  H31
CONECT      O32    2 C31  C3L
CONECT      C33    4 C31  O34 H331 H332
CONECT      O34    2 C33  S35
CONECT      S35    4 O34  O36  O37  O38
CONECT      O36    1 S35
CONECT      O37    2 S35  HO7
CONECT      O38    1 S35
CONECT      C39    4 C30  O3A  C3F  H39
CONECT      O3A    2 C39  S3B
CONECT      S3B    4 O3A  O3C  O3D  O3E
CONECT      O3C    1 S3B
CONECT      O3D    2 S3B HO3D
CONECT      O3E    1 S3B
CONECT      C3F    4 C39  O3G  C3L  H3F
CONECT      O3G    2 C3F  S3H
CONECT      S3H    4 O3G  O3I  O3J  O3K
CONECT      O3I    2 S3H HO3I
CONECT      O3J    1 S3H
CONECT      O3K    1 S3H
CONECT      C3L    4 O32  C3F  O3M  H3L
CONECT      O3M    2 C3L  C40
CONECT      C40    4 O3M  C41  C46  H40
CONECT      C41    4 C40  O42  C43  H41
CONECT      O42    2 C41  C4F
CONECT      C43    3 C41  O44  O45
CONECT      O44    1 C43
CONECT      O45    2 C43  H45
CONECT      C46    4 C40  O47  C49  H46
CONECT      O47    2 C46  C48
CONECT      C48    4 O47 H481 H482 H483
CONECT      C49    4 C46  O4A  C4F  H49
CONECT      O4A    2 C49  S4B
CONECT      S4B    4 O4A  O4C  O4D  O4E
CONECT      O4C    2 S4B  HO4
CONECT      O4D    1 S4B
CONECT      O4E    1 S4B
CONECT      C4F    4 O42  C49  O4G  H4F
CONECT      O4G    2 C4F  C50
CONECT      C50    4 O4G  C51  C59  H50
CONECT      C51    4 C50  O52  C53  H51
CONECT      O52    2 C51  C5L
CONECT      C53    4 C51  O54 H531 H532
CONECT      O54    2 C53  S55
CONECT      S55    4 O54  O56  O57  O58
CONECT      O56    1 S55
CONECT      O57    1 S55
CONECT      O58    2 S55  H58
CONECT      C59    4 C50  O5A  C5F  H59
CONECT      O5A    2 C59  S5B
CONECT      S5B    4 O5A  O5C  O5D  O5E
CONECT      O5C    1 S5B
CONECT      O5D    2 S5B HO5D
CONECT      O5E    1 S5B
CONECT      C5F    4 C59  O5G  C5L  H5F
CONECT      O5G    2 C5F  S5H
CONECT      S5H    4 O5G  O5I  O5J  O5K
CONECT      O5I    2 S5H HO5I
CONECT      O5J    1 S5H
CONECT      O5K    1 S5H
CONECT      C5L    4 O52  C5F  O5M  H5L
CONECT      O5M    2 C5L  C5N
CONECT      C5N    4 O5M H5N1 H5N2 H5N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO8    1 O18
CONECT      H1B    1 C1B
CONECT     H1D1    1 C1D
CONECT     H1D2    1 C1D
CONECT     H1D3    1 C1D
CONECT      H1E    1 C1E
CONECT      HO1    1 O1I
CONECT      H1K    1 C1K
CONECT      H20    1 C20
CONECT      H21    1 C21
xxCONECT      H25    1 O25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H29    1 C29
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2B3    1 C2B
CONECT      H2C    1 C2C
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HO7    1 O37
CONECT      H39    1 C39
CONECT     HO3D    1 O3D
CONECT      H3F    1 C3F
CONECT     HO3I    1 O3I
CONECT      H3L    1 C3L
CONECT      H40    1 C40
CONECT      H41    1 C41
xxCONECT      H45    1 O45
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H49    1 C49
CONECT      HO4    1 O4C
CONECT      H4F    1 C4F
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H58    1 O58
CONECT      H59    1 C59
CONECT     HO5D    1 O5D
CONECT      H5F    1 C5F
CONECT     HO5I    1 O5I
CONECT      H5L    1 C5L
CONECT     H5N1    1 C5N
CONECT     H5N2    1 C5N
CONECT     H5N3    1 C5N
END   
HET    NTP            160
HETNAM     NTP HEPARIN PENTASACCHARIDE
FORMUL      NTP    C36 H60 O55 S9

RESIDUE   NTS     27
CONECT      C1     3 C2   C9   S1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   S6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      O11    1 S1
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      O31    1 S3
CONECT      O32    1 S3
CONECT      O33    1 S3
CONECT      O61    1 S6
CONECT      O62    1 S6
CONECT      O63    1 S6
CONECT      S1     4 C1   O11  O12  O13
CONECT      S3     4 C3   O31  O32  O33
CONECT      S6     4 C6   O61  O62  O63
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    NTS             27
HETNAM     NTS NAPHTHALENE TRISULFONATE
FORMUL      NTS    C10 H5 O9 S3 3-

RESIDUE   NTU     62
CONECT      C2'    4 S1' H2'1 H2'2 H2'3
CONECT      S1'    2 C2'  C1'
CONECT      N1     2 C1'  C1
CONECT      N2     3 C1' HN21 HN22
CONECT      C1'    3 S1'  N1   N2
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N3  H141 H142
CONECT      C4'    4 S2' H4'1 H4'2 H4'3
CONECT      S2'    2 C4'  C3'
CONECT      N3     2 C14  C3'
CONECT      N4     3 C3' HN41 HN42
CONECT      C3'    3 S2'  N3   N4
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    NTU             62
HETNAM     NTU N1,N14-BIS((S-METHYL)ISOTHIOUREIDO)TETRADECANE
FORMUL      NTU    C18 H38 N4 S2

RESIDUE   NTY     21
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CG   C    HA
CONECT      CG     3 CA   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HXT    1 OXT
END   
HET    NTY             21
HETNAM     NTY BETA NOR-TYROSINE
FORMUL      NTY    C8 H9 N1 O3

RESIDUE   NTZ     24
CONECT      C1     3 C2   N1   N21
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      N1     3 C1   C5   N17
CONECT      N17    2 N1   N18
CONECT      N18    2 N17  N21
CONECT      N21    2 C1   N18
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NTZ             24
HETNAM     NTZ NOJIRIMYCINE TETRAZOLE
FORMUL      NTZ    C6 H10 N4 O4

RESIDUE   NU1     21
CONECT      C5     3 O5   C4A  C6
CONECT      O5     2 C5   HO5
CONECT      C4A    3 C5   N4   C8A
CONECT      N4     2 C4A  C3
CONECT      C3     3 N4   C9   N2
CONECT      C9     4 C3   H91  H92  H93
CONECT      N2     3 C3   C1   HN2
CONECT      C1     3 N2   O1   C8A
CONECT      O1     1 C1
CONECT      C8A    3 C4A  C1   C8
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      HO5    1 O5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    NU1             21
HETSYN     NU1 NU1025
HETNAM     NU1 8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE
FORMUL      NU1    C9 H8 N2 O2

RESIDUE   NU5     66
CONECT      O2     1 S1
CONECT      S1     4 O2   O3   C22  C19
CONECT      O3     1 S1
CONECT      C22    4 S1   C23 H221 H222
CONECT      C23    4 C22  N6  H231 H232
CONECT      N6     3 C23  C24  HN6
CONECT      C24    4 N6   C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O4  H261 H262
CONECT      O4     2 C26  HO4
CONECT      C19    3 S1   C18  C20
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C21  N2
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      N2     3 C16  C2   HN2
CONECT      C2     3 N2   N1   N3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   O6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   C4   HN9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      O6     2 C6   C9
CONECT      C9     4 O6   C10  H91  H92
CONECT      C10    4 C9   C15  C11  H10
CONECT      C15    4 C10  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C10  C12 H111 H112
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN6    1 N6
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HO4    1 O4
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    NU5             66
HETNAM     NU5 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}P
HETNAM   2 NU5 HENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL
FORMUL      NU5    C23 H32 N6 O4 S1

RESIDUE   NVA     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    NVA             19
HETNAM     NVA NORVALINE
FORMUL      NVA    C5 H11 N1 O2

RESIDUE   NVG     52
CONECT      OAC    1 CAV
CONECT      CAV    3 OAC  NAO  NBD
CONECT      NAO    2 CAV  CAT
CONECT      CAT    3 NAO  NAA  CAF
CONECT      NAA    3 CAT HAA1 HAA2
CONECT      CAF    3 CAT  CAG  HAF
CONECT      CAG    3 CAF  NBD  HAG
CONECT      NBD    3 CAV  CAG  CBC
CONECT      CBC    4 NBD  OAS  CBA  HBC
CONECT      OAS    2 CBC  CBB
CONECT      CBA    4 CBC  OAE  CAZ  HBA
CONECT      OAE    2 CBA  HAE
CONECT      CAZ    4 CBA  OAD  CBB  HAZ
CONECT      OAD    2 CAZ  HAD
CONECT      CBB    4 OAS  CAZ  CAN  HBB
CONECT      CAN    4 CBB  NAQ HAN1 HAN2
CONECT      NAQ    3 CAN  CAU  HAQ
CONECT      CAU    3 NAQ  OAB  CAL
CONECT      OAB    1 CAU
CONECT      CAL    4 CAU  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAW HAM1 HAM2
CONECT      CAW    3 CAM  NAR  NAP
CONECT      NAR    3 CAW  CAY  HAR
CONECT      CAY    3 NAR  CAK  CAX
CONECT      CAK    3 CAY  CAI  HAK
CONECT      CAI    3 CAK  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAX  HAJ
CONECT      CAX    3 CAY  CAJ  NAP
CONECT      NAP    2 CAW  CAX
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HBC    1 CBC
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT      HAE    1 OAE
CONECT      HAZ    1 CAZ
CONECT      HAD    1 OAD
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAQ    1 NAQ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAR    1 NAR
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
END   
HET    NVG             52
HETNAM     NVG 4-AMINO-1-(5-{[3-(1H-BENZIMIDAZOL-2-YL)PROPANOYL]AMINO}
HETNAM   2 NVG -5-DEOXY-ALPHA-L-LYXOFURANOSYL)PYRIMIDIN-2(1H)-ONE
FORMUL      NVG    C19 H22 N6 O5

RESIDUE   NVI     14
CONECT      N1     3 C2   C5   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     3 N1   C7   H6
CONECT      C7     3 C6   H71  H72
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    NVI             14
HETNAM     NVI 1-VINYLIMIDAZOLE
FORMUL      NVI    C5 H7 N2 1+

RESIDUE   NVP     34
CONECT      N1     3 CA   C2   C15
CONECT      CA     4 N1   CB   CC   HCA
CONECT      CB     4 CA   CC  HCB1 HCB2
CONECT      CC     4 CA   CB  HCC1 HCC2
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   CD   C7
CONECT      CD     4 C6  HCD1 HCD2 HCD3
CONECT      C2     3 N1   N3   C7
CONECT      C7     3 C6   C2   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   OE   C10
CONECT      OE     1 C9
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 N1   C10  N14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C15  C13
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCD3    1 CD
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    NVP             34
HETSYN     NVP NON-NUCLEOSIDE RT INHIBITOR NEVIRAPINE
HETNAM     NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:
HETNAM   2 NVP 2',3'-E][1,4]DIAZEPIN-6-ONE
FORMUL      NVP    C15 H14 N4 O1

RESIDUE   NW1     35
CONECT      N1     2 C6   C2
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C6   C1
CONECT      C1     4 O6   C3   H12  H11
CONECT      C3     4 C1   C11  C7   H3
CONECT      C11    4 C3   C10 H112 H111
CONECT      C10    4 C11  C9  H102 H101
CONECT      C9     4 C10  C8   H92  H91
CONECT      C8     4 C9   C7   H82  H81
CONECT      C7     4 C3   C8   H72  H71
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   O8
CONECT      O8     1 N7
CONECT      C4     3 C5   N9   N3
CONECT      N9     3 C4  H9N3 H9N2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N2
CONECT      N2     3 C2   H22  H21
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H3     1 C3
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT     H9N3    1 N9
CONECT     H9N2    1 N9
CONECT      H22    1 N2
CONECT      H21    1 N2
END   
HET    NW1             35
HETNAM     NW1 6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE
FORMUL      NW1    C11 H17 N5 O2

RESIDUE   NWA     31
CONECT      N1     4 C2   C8   C9   C10
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C5     4 O7   O8   C6   C4
CONECT      O7     2 C5   H7
CONECT      O8     2 C5   H8
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C8     4 N1  H8C1 H8C2 H8C3
CONECT      C9     4 N1  H9C1 H9C2 H9C3
CONECT      C10    4 N1  H101 H102 H103
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H7     1 O7
CONECT      H8     1 O8
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
END   
HET    NWA             31
HETNAM     NWA 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM
FORMUL      NWA    C8 H20 N1 O2 1+

RESIDUE   NWB     28
CONECT      N1     4 C2   C10  C8   C9
CONECT      C2     4 N1   C3  H2C1  HA2
CONECT      C3     4 C2   C14  HA1  HB2
CONECT      C5     3 O7   C6   C14
CONECT      O7     1 C5
CONECT      C6     4 C5  H6C1 H6C2  H63
CONECT      C10    4 N1  H101 H102 H103
CONECT      C8     4 N1  H8C1 H8C2 H8C3
CONECT      C14    4 C3   C5  H141 H142
CONECT      C9     4 N1  H9C1 H9C2 H9C3
CONECT     H2C1    1 C2
CONECT      HA2    1 C2
CONECT      HA1    1 C3
CONECT      HB2    1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H63    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
END   
HET    NWB             28
HETNAM     NWB N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM
FORMUL      NWB    C8 H18 N1 O1 1+

RESIDUE   NXA     16
CONECT      N      3 CA   C1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HB
CONECT      CB     4 CA  HBC1 HBC2 HBC3
CONECT      OD1    2 C1   HD1
CONECT      OD2    1 C1
CONECT      C1     3 N    OD1  OD2
CONECT      OXT    1 C
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 O
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HBC3    1 CB
CONECT      HD1    1 OD1
END   
HET    NXA             16
HETNAM     NXA N-CARBOXYALANINE
FORMUL      NXA    C4 H7 N1 O4

RESIDUE   NXD     50
CONECT      C11    4 C10 H111 H112 H113
CONECT      C10    3 C11  O10  N5
CONECT      O10    1 C10
CONECT      N5     3 C10  C5   HN5
CONECT      C5     4 N5   C4   C6   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   O2   O6
CONECT      C1     3 C2   O1A  O1B
CONECT      O1A    2 C1   H1A
CONECT      O1B    1 C1
CONECT      O2     2 C2   CB
CONECT      CB     4 O2   HB1  HB2  HB3
CONECT      O6     2 C2   C6
CONECT      C6     4 C5   O6   C7   H6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   NAB  H91  H92
CONECT      NAB    3 C9   CAC  HAB
CONECT      CAC    3 NAB  OAD  CAF
CONECT      OAD    1 CAC
CONECT      CAF    3 CAC  OAG  NAK
CONECT      OAG    1 CAF
CONECT      NAK    3 CAF HAK1 HAK2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1A    1 O1A
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HAB    1 NAB
CONECT     HAK1    1 NAK
CONECT     HAK2    1 NAK
END   
HET    NXD             50
HETSYN     NXD ALPHA METHYL -9-(AMINOOXALYL-AMINO)-9-DEOXYNEU5AC, OXAM
HETSYN   2 NXD IDO-NEU5AC
HETNAM     NXD METHYL 5-(ACETYLAMINO)-9-{[AMINO(OXO)ACETYL]AMINO}-3,5,
HETNAM   2 NXD 9-TRIDEOXY-D-GLYCERO-ALPHA-D-GLUCO-NON-2-ULOPYRANOSIDON
HETNAM   3 NXD IC ACID
FORMUL      NXD    C14 H23 N3 O10

RESIDUE   NXN     27
CONECT      O17    1 C12
CONECT      C12    3 O17  N1   C9
CONECT      N1     3 C12  C14  H1
CONECT      C14    4 N1   C15 H141 H142
CONECT      C15    4 C14  S19 H151 H152
CONECT      S19    2 C15  H19
CONECT      C9     4 C12  O18  H91  H92
CONECT      O18    2 C9   C10
CONECT      C10    3 O18  C6   C8
CONECT      C6     3 C10  C5   H6
CONECT      C5     3 C6   C16  H5
CONECT      C8     3 C10  CL4  C11
CONECT      CL4    1 C8
CONECT      C11    3 C8   C16  H11
CONECT      C16    3 C5   C11  CL3
CONECT      CL3    1 C16
CONECT      H1     1 N1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 S19
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H11    1 C11
END   
HET    NXN             27
HETSYN     NXN DICA
HETNAM     NXN 2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE
FORMUL      NXN    C10 H11 Cl2 N1 O2 S1

RESIDUE   NYC     43
CONECT      C25    4 C23 H251 H252 H253
CONECT      C23    4 C25  O24  C22  H23
CONECT      O24    2 C23  H24
CONECT      C22    4 C23  N26  C14  H22
CONECT      N26    3 C22 H261 H262
CONECT      C14    3 C22  N13  N15
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  C11  C16
CONECT      C11    3 C12  C7   H11
CONECT      C7     3 C11  C8   C1
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C8   C6   HN9
CONECT      C6     3 N9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C7   C6   C2
CONECT      C16    3 C12  O17  N15
CONECT      O17    1 C16
CONECT      N15    3 C14  C16  C18
CONECT      C18    4 N15  C   H181 H182
CONECT      C      3 C18  O    OXY
CONECT      O      1 C
CONECT      OXY    2 C    HXT
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT      H22    1 C22
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HXT    1 OXY
END   
HET    NYC             43
HETNAM     NYC [(4E)-2-[(1R,2S)-1-AMINO-2-HYDROXYPROPYL]-4-(1H-INDOL-3
HETNAM   2 NYC -YLMETHYLENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC
HETNAM   3 NYC  ACID
FORMUL      NYC    C17 H18 N4 O4

RESIDUE   NYL     21
CONECT      C1     3 C2   C3   N4
CONECT      C2     3 C1   C5   HC2
CONECT      C3     3 C1   C6   HC3
CONECT      N4     3 C1   C13  HN4
CONECT      C5     3 C2   C7   HC5
CONECT      C6     3 C3   C7   HC6
CONECT      C7     3 C5   C6   HC7
CONECT      C13    4 N4   C15 H131 H132
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15 H161 H162
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HN4    1 N4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    NYL             21
HETNAM     NYL N-ALLYL-ANILINE
FORMUL      NYL    C9 H11 N1

RESIDUE   NYM     37
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5  HC61
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4  HN31
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C7
CONECT      C7     4 C5  HC71 HC72 HC73
CONECT      O4'    2 C1'  C4'
CONECT      N3'    3 C3' H3'1 H3'2
CONECT      C1'    4 N1   O4'  C2' H1'1
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 N3'  C2'  C4' HC31
CONECT      C4'    4 O4'  C3'  C5' H4'1
CONECT      O5'    2 C5'  P1
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      P1     4 O5'  OP2  OP1  OP3
CONECT      OP2    2 P1  HP31
CONECT      OP1    1 P1
CONECT      OP3    2 P1  HP21
CONECT     HC61    1 C6
CONECT     HN31    1 N3
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     H3'1    1 N3'
CONECT     H3'2    1 N3'
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HC31    1 C3'
CONECT     H4'1    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HP31    1 OP2
xxCONECT     HP21    1 OP3
END   
HET    NYM             37
HETSYN     NYM PHOSPHORIC ACID MONO-[3-AMINO-5-(5-METHYL-2,4-DIOXO-3,4
HETSYN   2 NYM -DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL
HETSYN   3 NYM ] ESTER
HETNAM     NYM 3'-DEOXY-3'-AMINOTHYMIDINE MONOPHOSPHATE
FORMUL      NYM    C10 H16 N3 O7 P1

RESIDUE   NYP     30
CONECT      C8N    4 N8  H8N1 H8N2 H8N3
CONECT      N8     3 C8N  C9   C7
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  H11 H111
CONECT      C7     4 N8   C1  HC71 HC72
CONECT      C1     4 C7   C2   C6   H1
CONECT      C2     4 C1   C3   H2   H21
CONECT      C3     4 C2   C4   H3   H31
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C1   C5   H6   H61
CONECT     H8N1    1 C8N
CONECT     H8N2    1 C8N
CONECT     H8N3    1 C8N
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H111    1 C11
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H21    1 C2
CONECT      H3     1 C3
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H61    1 C6
END   
HET    NYP             30
HETNAM     NYP N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE]METHANAMI
HETNAM   2 NYP NIUM
FORMUL      NYP    C11 H18 N1 1+

RESIDUE   NZH     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CE1  CD2  C1
CONECT      CD2    3 CG   NE2  HD2
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      N1     3 N2   C1   HN1
CONECT      N2     2 N1   N3
CONECT      N3     2 N2   N4
CONECT      N4     2 N3   C1
CONECT      C1     3 NE2  N1   N4
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HC     1 C
CONECT      HN1    1 N1
END   
HET    NZH             24
HETSYN     NZH TETRAZOLYL HISTIDINE
HETNAM     NZH (2S)-2-AMINO-3-[1-(1H-TETRAAZOL-5-YL)-1H-IMIDAZOL-4-YL]
HETNAM   2 NZH PROPANAL
FORMUL      NZH    C7 H9 N7 O1

RESIDUE   NZQ     82
CONECT      O1X    1 P2B
CONECT      P2B    4 O1X  O2X  O3X  O2B
CONECT      O2X    2 P2B  HAK
CONECT      O3X    2 P2B  HAJ
CONECT      O2B    2 P2B  C2B
CONECT      C2B    4 O2B  C3B  C1B  HA'
CONECT      C3B    4 C2B  O3B  C4B  HAA
CONECT      O3B    2 C3B  HAC
CONECT      C1B    4 C2B  N9A  O4B  HAB
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  HAE
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  HAF
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A HA'1 HA'2
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  HAD
CONECT      C5B    4 C4B  O5B HAA1 HAA2
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HAL
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN   HNK
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D HN'1 HN'2
CONECT      C4D    4 C5D  O4D  C3D  HN'
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 O4D  C2D  N1N  HNB
CONECT      C2D    4 C1D  O2D  C3D  HNC
CONECT      O2D    2 C2D  HND
CONECT      C3D    4 C4D  C2D  O3D  HNA
CONECT      O3D    2 C3D  HNE
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  HNF
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  N7N  O7N
CONECT      N7N    3 C7N HNB1 HNB2
CONECT      O7N    1 C7N
CONECT      C4N    4 C3N  C5N HNA1 HNA2
CONECT      C5N    4 C4N  O5N  C6N  HNG
CONECT      O5N    2 C5N  HNH
CONECT      C6N    4 N1N  C5N  O6N  HC6
CONECT      O6N    2 C6N  HO6
xxCONECT      HAK    1 O2X
xxCONECT      HAJ    1 O3X
CONECT      HA'    1 C2B
CONECT      HAA    1 C3B
CONECT      HAC    1 O3B
CONECT      HAB    1 C1B
CONECT      HAE    1 C8A
CONECT      HAF    1 C2A
CONECT     HA'1    1 N6A
CONECT     HA'2    1 N6A
CONECT      HAD    1 C4B
CONECT     HAA1    1 C5B
CONECT     HAA2    1 C5B
xxCONECT      HAL    1 O2A
xxCONECT      HNK    1 O2N
CONECT     HN'1    1 C5D
CONECT     HN'2    1 C5D
CONECT      HN'    1 C4D
CONECT      HNB    1 C1D
CONECT      HNC    1 C2D
CONECT      HND    1 O2D
CONECT      HNA    1 C3D
CONECT      HNE    1 O3D
CONECT      HNF    1 C2N
CONECT     HNB1    1 N7N
CONECT     HNB2    1 N7N
CONECT     HNA1    1 C4N
CONECT     HNA2    1 C4N
CONECT      HNG    1 C5N
CONECT      HNH    1 O5N
CONECT      HC6    1 C6N
CONECT      HO6    1 O6N
END   
HET    NZQ             82
HETNAM     NZQ 5,6-DIHYDROXY-NADP
FORMUL      NZQ    C21 H32 N7 O19 P3

RESIDUE    O       1
END   
HET    O                1
HETNAM     O   OXYGEN ATOM
FORMUL      O      O1

RESIDUE   O16     50
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C24
CONECT      N1     3 C1   N2   HN1
CONECT      N2     3 N1   C2   HN2
CONECT      C2     3 N2   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   C24
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N3   C22
CONECT      N3     3 C5   N4   N6
CONECT      N4     2 N3   C6
CONECT      C6     3 N4   C7   N5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N5     2 C6   N6
CONECT      N6     3 N3   N5   C15
CONECT      C15    3 N6   N7   S1
CONECT      N7     2 C15  C16
CONECT      C16    3 N7   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  S1
CONECT      S1     2 C15  C21
CONECT      C22    3 C5   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C1   C3   C23
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    O16             50
HETSYN     O16 2-(2F-BENZOTHIAZOLYL)-5-STYRYL-3-(4F-PHTHALHYDRAZIDYL) 
HETSYN   2 O16 TETRAZOLIUM CHLORIDE
HETNAM     O16 3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYD
HETNAM   2 O16 ROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-TETRAAZOL-2
HETNAM   3 O16 -IUM
FORMUL      O16    C24 H16 N7 O2 S1 1+

RESIDUE   O1C     84
CONECT      C5     3 C10  C4   C6
CONECT      C10    3 C5   C1   C19
CONECT      C1     4 C10  C2   O1   H1
CONECT      C2     4 C1   C3   C28  H2
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 C5   C3   H41  H42
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C14  C9
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C14  C12  C17  C18
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C8   C11  H91  H92
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C19    3 C10 H191 H192
CONECT      O2     2 C3   HO2
CONECT      O1     2 C1   HO1
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C18    4 C13 H181 H182 H183
CONECT      C21    4 C20 H211 H212 H213
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  O25  C27  C26
CONECT      O25    2 C25  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      C28    4 C2   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
END   
HET    O1C             84
HETSYN     O1C 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-H
HETSYN   2 O1C YDROXYPROPYL)-,(1A,2A,3B,5Z,7E)
HETNAM     O1C 2ALPHA-(3-HYDROXYPROPYL)-1ALPHA,25-DIHYDROXYVITAMIN D3
FORMUL      O1C    C30 H50 O4

RESIDUE    O2      2
CONECT      O1     1 O2
CONECT      O2     1 O1
END   
HET    O2               2
HETNAM     O2  OXYGEN MOLECULE
FORMUL      O2     O2

RESIDUE   O2C     34
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT     HOP3    1 O3P
END   
HET    O2C             34
HETNAM     O2C 3'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      O2C    C9 H14 N3 O7 P1

RESIDUE   O33     99
CONECT      C1     3 C21  N1   O5
CONECT      C2     4 C3   C20  N1   H2
CONECT      C3     3 C2   N2   O3
CONECT      C4     4 C5   C7   N2   H4
CONECT      C5     4 C4   C6   O1   H5
CONECT      C6     3 C5   N3   O2
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C12  C10  H11
CONECT      C12    3 C11  C13  H12
CONECT      C14    4 S1   N3  H141 H142
CONECT      C16    4 C17  C15  N3   H16
CONECT      C18    4 C15 H181 H182 H183
CONECT      C19    4 C15 H191 H192 H193
CONECT      C20    4 C2   S2  H201 H202
CONECT      C21    4 C1   O6  H211 H212
CONECT      C22    4 S2  H221 H222 H223
CONECT      C27    3 C28  C29  C26
CONECT      C28    3 C27  C31  C23
CONECT      C29    3 C27  N5   H29
CONECT      C30    3 C31  N5   H30
CONECT      C31    3 C28  C30  H31
CONECT      C32    4 N4   C33  C36  H32
CONECT      O4     1 C17
CONECT      C17    3 C16  O4   N4
CONECT      N4     3 C32  C17  HN4
CONECT      C33    3 C32  C37  C34
CONECT      C37    3 C33  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C34  H40
CONECT      C34    3 C33  C40  C35
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C32  C35  O7   H36
CONECT      O7     2 C36  HO7
CONECT      C15    4 C16  C18  C19  S1
CONECT      S1     2 C14  C15
CONECT      N3     3 C6   C14  C16
CONECT      O2     1 C6
CONECT      O1     2 C5   HO1
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C8   C12  H13
CONECT      N2     3 C3   C4   HN2
CONECT      O3     1 C3
CONECT      S2     2 C20  C22
CONECT      N1     3 C1   C2   HN1
CONECT      O5     1 C1
CONECT      O6     2 C21  C23
CONECT      C23    3 C28  O6   C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C27  C25  H26
CONECT      N5     2 C29  C30
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HN4    1 N4
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT      HO7    1 O7
CONECT      HO1    1 O1
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    O33             99
HETNAM     O33 (4R)-N-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-3-
HETNAM   2 O33 [(2S,3S)-2-HYDROXY-3-({N-[(ISOQUINOLIN-5-YLOXY)ACETYL]-
HETNAM   3 O33 S-METHYL-L-CYSTEINYL}AMINO)-4-PHENYLBUTANOYL]-5,5-DIMET
HETNAM   4 O33 HYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE
FORMUL      O33    C40 H45 N5 O7 S2

RESIDUE   O4M     13
CONECT      MN     4 O4   O3   O2   O1
CONECT      O4     3 MN  HO41 HO42
CONECT      O3     3 MN  HO31 HO32
CONECT      O2     3 MN  HO21 HO22
CONECT      O1     3 MN  HO11 HO12
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    O4M             13
HETNAM     O4M MANGANESE TETRAHYDRATE ION
FORMUL      O4M    H8 Mn1 O4 2+

RESIDUE   OAA     12
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      O4     1 C4
CONECT      O5     2 C4   HO5
CONECT      O3     1 C3
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 O3   C2   C4
CONECT      C4     3 O4   O5   C3
CONECT      HO5    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    OAA             12
HETNAM     OAA OXALOACETATE ION
FORMUL      OAA    C4 H3 O5 1-

RESIDUE   OAC     25
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB1  CB2  HA
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  OH
CONECT      OH     2 CD2  HH
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    OAC             25
HETNAM     OAC TRANS-O-HYDROXY-ALPHA-METHYL CINNAMATE
FORMUL      OAC    C10 H12 O3

RESIDUE   OAD     64
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H'4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H'3
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H'2
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H'1
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O5D
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O2D    2 C2D  C6D
CONECT      O5D    2 PB   C5D
CONECT      C5D    4 O5D  C4D H5R1 H5R2
CONECT      C4D    4 C5D  O4D  C3D HR'4
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D HR'3
CONECT      O3D    2 C3D HOR3
CONECT      C2D    4 O2D  C3D  C1D HR'2
CONECT      C1D    4 O4D  C2D  O1D HR'1
CONECT      O1D    2 C1D HOR1
CONECT      C6D    3 O2D  O6D  C7D
CONECT      O6D    1 C6D
CONECT      C7D    4 C6D H7R1 H7R2 H7R3
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H'4    1 C4'
CONECT      H'3    1 C3'
CONECT     HO'3    1 O3'
CONECT      H'2    1 C2'
CONECT     HO'2    1 O2'
CONECT      H'1    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
xxCONECT     HOB2    1 O2B
CONECT     H5R1    1 C5D
CONECT     H5R2    1 C5D
CONECT     HR'4    1 C4D
CONECT     HR'3    1 C3D
CONECT     HOR3    1 O3D
CONECT     HR'2    1 C2D
CONECT     HR'1    1 C1D
CONECT     HOR1    1 O1D
CONECT     H7R1    1 C7D
CONECT     H7R2    1 C7D
CONECT     H7R3    1 C7D
END   
HET    OAD             64
HETNAM     OAD 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE
FORMUL      OAD    C17 H25 N5 O15 P2

RESIDUE   OAI     26
CONECT      C1     3 C2   C6   N11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N12
CONECT      C4     3 C3   C5   C18
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C9
CONECT      C9     3 C6   C10  H9
CONECT      C10    3 C9   N11  H10
CONECT      N11    3 C1   C10  H11
CONECT      N12    3 C3   C13  H12
CONECT      C13    3 N12  C14  O17
CONECT      C14    3 C13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  H16
CONECT      O17    1 C13
CONECT      C18    3 C4   O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  H20
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H12    1 N12
xxCONECT      H16    1 O16
xxCONECT      H20    1 O20
END   
HET    OAI             26
HETNAM     OAI 6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID
FORMUL      OAI    C11 H8 N2 O5

RESIDUE   OAL     32
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C4   C8   O2
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C3   C9   O6
CONECT      C11    3 C8   C12  O3
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14 HC13
CONECT      C14    3 C9   C13 HC14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  O5   O4
CONECT      O1     2 C5   HO1
CONECT      O2     1 C7
CONECT      O3     2 C11  HO3
CONECT      O5     1 C16
CONECT      O4     2 C16  HO4
CONECT      O6     1 C10
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT     HC13    1 C13
CONECT     HC14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    OAL             32
HETSYN     OAL OXIDIZED ACETYL DITHRANOL
HETNAM     OAL (1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-
HETNAM   2 OAL ACETIC ACID
FORMUL      OAL    C16 H10 O6

RESIDUE   OAN     44
CONECT      CAH    4 CAG HAH1 HAH2 HAH3
CONECT      CAG    3 CAH  OAN  NAI
CONECT      OAN    1 CAG
CONECT      NAI    3 CAG  CAB  HAI
CONECT      CAB    4 NAI  CAC  CAA  HAB
CONECT      CAC    4 CAB  OAJ  CAD  HAC
CONECT      OAJ    2 CAC  HAJ
CONECT      CAD    4 CAC  OAK  CAE  HAD
CONECT      OAK    2 CAD  HAK
CONECT      CAE    4 CAD  CAF  OAL  HAE
CONECT      CAF    4 CAE  OAM HAF1 HAF2
CONECT      OAM    2 CAF  HAM
CONECT      OAL    2 CAE  CAA
CONECT      CAA    3 CAB  OAL  NAY
CONECT      NAY    2 CAA  OAQ
CONECT      OAQ    2 NAY  CAP
CONECT      CAP    3 OAQ  OAR  NAO
CONECT      OAR    1 CAP
CONECT      NAO    3 CAP  CAS  HAO
CONECT      CAS    3 NAO  CAT  CAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAS  CAW  HAX
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT      HAI    1 NAI
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAJ    1 OAJ
CONECT      HAD    1 CAD
CONECT      HAK    1 OAK
CONECT      HAE    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HAM    1 OAM
CONECT      HAO    1 NAO
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    OAN             44
HETNAM     OAN O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-P
HETNAM   2 OAN HENYLCARBAMATE
FORMUL      OAN    C15 H19 N3 O7

RESIDUE   OAP     73
CONECT      C1     4 C2   S11  H11 H12A
CONECT      C2     4 C1   C3   N21  H2
CONECT      C3     4 C2   C31  H31  H32
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  O31  O32
CONECT      O31    1 C32
CONECT      O32    2 C32  HO3
CONECT      S11    2 C1   C11
CONECT      C11    3 S11  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C14  C18 H171 H172
CONECT      C18    3 C17  C19  C43
CONECT      C19    3 C18  C40  H19
CONECT      C40    3 C19  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C18  C42  H43
CONECT      N21    3 C2   C21  HN2
CONECT      C21    3 N21  O21  C22
CONECT      O21    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C50  C54
CONECT      C50    3 C28  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C28  C53  H54
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
xxCONECT      HO3    1 O32
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      HN2    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
END   
HET    OAP             73
HETNAM     OAP 4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-5-[4-(PHENYLMETHYL)
HETNAM   2 OAP PHENYLTHIO]PENTANOIC ACID
FORMUL      OAP    C31 H37 N1 O3 S1

RESIDUE   OAR     27
CONECT      OH1    2 C6   HO1
CONECT      N1     3 C1  HN11 HN12
CONECT      N2     3 C4   C5   HN2
CONECT      N3     2 C5   HN3
CONECT      N4     3 C5  HN41 HN42
CONECT      C1     4 N1   C2   C6   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N2   C3   H41  H42
CONECT      C5     3 N2   N3   N4
CONECT      C6     4 OH1  C1   H61  H62
CONECT      HO1    1 OH1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    OAR             27
HETNAM     OAR N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDINE
FORMUL      OAR    C6 H16 N4 O1

RESIDUE   OAS     19
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   C1A
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C2A    4 C1A HC21 HC22 HC23
CONECT      C1A    3 OG   C2A  OAC
CONECT      OAC    1 C1A
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HC21    1 C2A
CONECT     HC22    1 C2A
CONECT     HC23    1 C2A
CONECT      HXT    1 OXT
END   
HET    OAS             19
HETNAM     OAS O-ACETYLSERINE
FORMUL      OAS    C5 H9 N1 O4

RESIDUE   OBA     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N13
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C4   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      N13    3 C3   C14  H13
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      H12    1 O12
CONECT      H13    1 N13
xxCONECT      H18    1 O18
END   
HET    OBA             22
HETNAM     OBA 2-(OXALYL-AMINO)-BENZOIC ACID
FORMUL      OBA    C9 H7 N1 O5

RESIDUE   OBE     41
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   C15  H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C1   C6   H71  H72
CONECT      C8     3 C9   O1   O2
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O5
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C2   O3   O4
CONECT      C16    4 N1  H161 H162 H163
CONECT      N1     4 C1   C5   C16  HN1
CONECT      O1     2 C3   C8
CONECT      O2     1 C8
CONECT      O3     1 C15
CONECT      O4     1 C15
CONECT      O5     2 C11  HO5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN1    1 N1
CONECT      HO5    1 O5
END   
HET    OBE             41
HETSYN     OBE META-OXYBENZOYLECGONINE
HETNAM     OBE 3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]O
HETNAM   2 OBE CTANE-2-CARBOXYLIC ACID
FORMUL      OBE    C16 H19 N1 O5

RESIDUE   OBI     37
CONECT      O3     2 N4   HO3
CONECT      N4     2 O3   C14
CONECT      C14    3 N4   C11  H14
CONECT      C11    3 C14  C10  C12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N3   H9
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N3   H13
CONECT      N3     3 C9   C13  C8
CONECT      C8     4 N3   O2   H81  H82
CONECT      O2     2 C8   C7
CONECT      C7     4 O2   N2   H71  H72
CONECT      N2     3 C7   C4   C5
CONECT      C4     3 N2   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C5     3 N2   C6   H5
CONECT      C6     3 C5   C2   H6
CONECT      C2     3 C3   C6   C1
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   HO1
CONECT      HO3    1 O3
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    OBI             37
HETNAM     OBI 1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME
FORMUL      OBI    C14 H16 N4 O3 2+

RESIDUE   OBN     85
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  O5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  O11  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  O14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10  O19 H191 H192
CONECT      C20    3 C17  C21  C22
CONECT      C21    4 C20  O21 H211 H212
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  O21  O23
CONECT      C1'    4 C2'  O3   O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   C1'
CONECT      O5     2 C5   HO5
CONECT      O11    2 C11  HOE
CONECT      O14    2 C14  HOF
CONECT      O19    2 C19  HON
CONECT      O21    2 C21  C23
CONECT      O23    1 C23
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      HOE    1 O11
CONECT      HOF    1 O14
CONECT      HON    1 O19
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
END   
HET    OBN             85
HETNAM     OBN OUABAIN
FORMUL      OBN    C29 H44 O12

RESIDUE   OBP     26
CONECT      CX1    3 CX2  CX6  HX1
CONECT      CX2    3 CX1  CX3  CX7
CONECT      CX3    3 CX2  CX4  SX1
CONECT      CX4    3 CX3  CX5  HX4
CONECT      CX5    3 CX4  CX6  HX5
CONECT      CX6    3 CX1  CX5  HX6
CONECT      CX7    3 CX2  CX8  CXC
CONECT      CX8    3 CX7  CX9  HX8
CONECT      CX9    3 CX8  CXA  HX9
CONECT      CXA    3 CX9  CXB HX10
CONECT      CXB    3 CXA  CXC HX11
CONECT      CXC    3 CX7  CXB  OH
CONECT      OH     2 CXC  HOH
CONECT      SX1    3 CX3  OX1  OX2
CONECT      OX1    1 SX1
CONECT      OX2    2 SX1  HX2
CONECT      HX1    1 CX1
CONECT      HX4    1 CX4
CONECT      HX5    1 CX5
CONECT      HX6    1 CX6
CONECT      HX8    1 CX8
CONECT      HX9    1 CX9
CONECT     HX10    1 CXA
CONECT     HX11    1 CXB
CONECT      HOH    1 OH
CONECT      HX2    1 OX2
END   
HET    OBP             26
HETSYN     OBP 2'-HYDROXYBIPHENYL-2-SULFINIC ACID
HETNAM     OBP 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID
FORMUL      OBP    C12 H10 O3 S1

RESIDUE   OBS     52
CONECT      O4     1 C11
CONECT      C11    3 O4   O3   C10
CONECT      O3     2 C11  H3
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7   C3   H8
CONECT      C7     4 C8   S6  H7C1 H7C2
CONECT      C5     4 C4   S6  H5C1 H5C2
CONECT      C3     4 C8   C2   C4   HA
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H2
CONECT      C4     3 C5   C3   NZ
CONECT      NZ     2 C4   CE
CONECT      CE     4 NZ   CD  HEC1 HEC2
CONECT      CD     4 CE   CG  HDC1 HDC2
CONECT      CG     4 CD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HB
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      S6     3 C7   C5   O5
CONECT      O5     1 S6
CONECT      H3     1 O3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HA     1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H2     1 O2
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HB     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    OBS             52
HETSYN     OBS 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TE
HETSYN   2 OBS TRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC AC
HETSYN   3 OBS ID
HETNAM     OBS (Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1
HETNAM   2 OBS -HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-LYSINE
FORMUL      OBS    C16 H26 N2 O7 S1

RESIDUE   OC1      4
CONECT      CA     1 O1
CONECT      O1     3 CA  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    OC1              4
HETNAM     OC1 CALCIUM ION, 1 WATER COORDINATED
FORMUL      OC1    Ca1 H2 O1 2+

RESIDUE   OC2      7
CONECT      CA     2 O1   O2
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO13 HO14
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO13    1 O2
CONECT     HO14    1 O2
END   
HET    OC2              7
HETNAM     OC2 CALCIUM ION, 2 WATERS COORDINATED
FORMUL      OC2    Ca1 H4 O2 2+

RESIDUE   OC3     10
CONECT      CA     3 O1   O2   O3
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    OC3             10
HETNAM     OC3 CALCIUM ION, 3 WATERS COORDINATED
FORMUL      OC3    Ca1 H6 O3 2+

RESIDUE   OC4     13
CONECT      CA     4 O1   O2   O3   O4
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT      O4     3 CA  HO41 HO42
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
END   
HET    OC4             13
HETNAM     OC4 CALCIUM ION, 4 WATERS COORDINATED
FORMUL      OC4    Ca1 H8 O4 2+

RESIDUE   OC5     16
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT      O4     3 CA  HO41 HO42
CONECT      O5     3 CA  HO51 HO52
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
END   
HET    OC5             16
HETNAM     OC5 CALCIUM ION, 5 WATERS COORDINATED
FORMUL      OC5    Ca1 H10 O5 2+

RESIDUE   OC6     19
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT      O4     3 CA  HO41 HO42
CONECT      O5     3 CA  HO51 HO52
CONECT      O6     3 CA  HO61 HO62
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
END   
HET    OC6             19
HETNAM     OC6 CALCIUM ION, 6 WATERS COORDINATED
FORMUL      OC6    Ca1 H12 O6 2+

RESIDUE   OC7     22
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT      O4     3 CA  HO41 HO42
CONECT      O5     3 CA  HO51 HO52
CONECT      O6     3 CA  HO61 HO62
CONECT      O7     3 CA  HO71 HO72
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
CONECT     HO71    1 O7
CONECT     HO72    1 O7
END   
HET    OC7             22
HETNAM     OC7 CALCIUM ION, 7 WATERS COORDINATED
FORMUL      OC7    Ca1 H14 O7 2+

RESIDUE   OC8     25
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT      O4     3 CA  HO41 HO42
CONECT      O5     3 CA  HO51 HO52
CONECT      O6     3 CA  HO61 HO62
CONECT      O7     3 CA  HO71 HO72
CONECT      O8     3 CA  HO81 HO82
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
CONECT     HO71    1 O7
CONECT     HO72    1 O7
CONECT     HO81    1 O8
CONECT     HO82    1 O8
END   
HET    OC8             25
HETNAM     OC8 CALCIUM ION, 8 WATERS COORDINATED
FORMUL      OC8    Ca1 H16 O8 2+

RESIDUE   OC9     27
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    4 CAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  CAG HAE1 HAE2
CONECT      CAG    4 CAE  CAI HAG1 HAG2
CONECT      CAI    4 CAG  CAH HAI1 HAI2
CONECT      CAH    4 CAI  CAF HAH1 HAH2
CONECT      CAF    4 CAH  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    OC9             27
HETNAM     OC9 OCTAN-1-OL
FORMUL      OC9    C8 H18 O1

RESIDUE   OCA     26
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO2    1 O2
END   
HET    OCA             26
HETNAM     OCA OCTANOIC ACID (CAPRYLIC ACID)
FORMUL      OCA    C8 H16 O2

RESIDUE   OCB     50
CONECT      CAA    4 CAB HAA1 HAA2 HAA3
CONECT      CAB    4 CAA  CAC HAB1 HAB2
CONECT      CAC    4 CAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    3 CAG  OAI  OAK
CONECT      OAI    1 CAH
CONECT      OAK    2 CAH  CAP
CONECT      CAP    4 OAK  CAQ  CAO  HAP
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    3 CAQ  OAL  OAS
CONECT      OAL    2 CAR  HAL
CONECT      OAS    1 CAR
CONECT      CAO    4 CAP  NAN HAO1 HAO2
CONECT      NAN    4 CAO  CAT  CAJ  CAM
CONECT      CAT    4 NAN HAT1 HAT2 HAT3
CONECT      CAJ    4 NAN HAJ1 HAJ2 HAJ3
CONECT      CAM    4 NAN HAM1 HAM2 HAM3
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAP    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
xxCONECT      HAL    1 OAL
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAM3    1 CAM
END   
HET    OCB             50
HETSYN     OCB 3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINI
HETSYN   2 OCB UM
HETNAM     OCB OCTANOYLCARNITINE
FORMUL      OCB    C15 H30 N1 O4 1+

RESIDUE   OCC     85
CONECT      C5     3 C10  C4   C6
CONECT      C10    3 C5   C1   C19
CONECT      C1     4 C10  C2   O1   H1
CONECT      C2     4 C1   C3   O28  H2
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 C5   C3   H41  H42
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C14  C9
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C14  C12  C17  C18
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C8   C11  H91  H92
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C19    3 C10 H191 H192
CONECT      O2     2 C3   HO2
CONECT      O1     2 C1   HO1
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C18    4 C13 H181 H182 H183
CONECT      C21    4 C20 H211 H212 H213
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  O25  C27  C26
CONECT      O25    2 C25  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      O28    2 C2   C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  O32 H311 H312
CONECT      O32    2 C31  H32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 O32
END   
HET    OCC             85
HETSYN     OCC 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-H
HETSYN   2 OCC YDROXYPROPOXY)-,(1A,2A,3B,5Z,7E)
HETNAM     OCC 2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3
FORMUL      OCC    C30 H50 O5

RESIDUE   OCH     18
CONECT      O1     1 C1
CONECT      N2     3 C3   C1   HN2
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C1   H10
CONECT      C1     3 O1   N2   C10
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    OCH             18
HETSYN     OCH 2-OXOQUINOLINE
HETNAM     OCH QUINOLIN-2(1H)-ONE
FORMUL      OCH    C9 H7 N1 O1

RESIDUE   OCL      4
CONECT      CO     1 O1
CONECT      O1     3 CO  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    OCL              4
HETNAM     OCL COBALT ION, 1 WATER COORDINATED
FORMUL      OCL    Co1 H2 O1 2+

RESIDUE   OCM     10
CONECT      CO     3 O1   O2   O3
CONECT      O1     3 CO  HO11 HO12
CONECT      O2     3 CO  HO21 HO22
CONECT      O3     3 CO  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    OCM             10
HETNAM     OCM COBALT ION, 3 WATERS COORDINATED
FORMUL      OCM    Co1 H6 O3 2+

RESIDUE   OCN      7
CONECT      CO     2 O1   O2
CONECT      O1     3 CO  HO11 HO12
CONECT      O2     3 CO  HO13 HO14
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO13    1 O2
CONECT     HO14    1 O2
END   
HET    OCN              7
HETNAM     OCN COBALT ION, 2 WATERS COORDINATED
FORMUL      OCN    Co1 H4 O2 2+

RESIDUE   OCO     19
CONECT      O1     3 CO  HO11 HO12
CONECT      O2     3 CO  HO21 HO22
CONECT      O3     3 CO  HO31 HO32
CONECT      O4     3 CO  HO41 HO42
CONECT      O5     3 CO  HO51 HO52
CONECT      O6     3 CO  HO61 HO62
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
END   
HET    OCO             19
HETNAM     OCO COBALT ION,6 WATERS COORDINATED
FORMUL      OCO    Co1 H12 O6 3+

RESIDUE   OCP     98
CONECT      P1     4 O1   O2   O4   C4
CONECT      O1     2 P1   C1
CONECT      O2     2 P1   HO2
CONECT      O4     1 P1
CONECT      O5     2 C2   C22
CONECT      O6     1 C22
CONECT      O3     2 C3   C12
CONECT      O7     1 C12
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 O5   C1   C3   H2
CONECT      C3     4 O3   C2   H31  H32
CONECT      C4     4 P1   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 O3   O7   N1
CONECT      N1     3 C12  C13  HN1
CONECT      C13    4 N1   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C22    3 O5   O6   N2
CONECT      N2     3 C22  C23  HN2
CONECT      C23    4 N2   C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
xxCONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN1    1 N1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN2    1 N2
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    OCP             98
HETNAM     OCP OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL E
HETNAM   2 OCP STER
FORMUL      OCP    C29 H59 N2 O7 P1

RESIDUE   OCQ     27
CONECT      OAD    1 CD2
CONECT      CD2    3 OAD  NAH  CG
CONECT      NAH    3 CD2  CAE  HAH
CONECT      CAE    4 NAH  CD1 HAE1 HAE2
CONECT      CD1    4 CAE  CG  HD11 HD12
CONECT      CG     4 CD2  CD1  CB   HG
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    CMK
CONECT      O      1 C
CONECT      CMK    4 C    OMP HMK1 HMK2
CONECT      OMP    2 CMK  HMP
CONECT      HMP    1 OMP
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HAH    1 NAH
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
END   
HET    OCQ             27
HETNAM     OCQ (3S)-3-[(2S)-2-AMINO-4-HYDROXY-3-OXOBUTYL]PYRROLIDIN-2-
HETNAM   2 OCQ ONE
FORMUL      OCQ    C8 H14 N2 O3

RESIDUE   OCS     17
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     4 CB   OD1  OD2  OD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD1    1 SG
CONECT      OD2    2 SG   HD2
CONECT      OD3    1 SG
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HD2    1 OD2
END   
HET    OCS             17
HETNAM     OCS CYSTEINESULFONIC ACID
FORMUL      OCS    C3 H7 N1 O5 S1

RESIDUE   OCT     26
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    OCT             26
HETNAM     OCT N-OCTANE
FORMUL      OCT    C8 H18

RESIDUE   OCV     48
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  HC2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C7  HC41 HC42
CONECT      C7     4 C4   C10 HC71 HC72
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  C13  C16 HC21
CONECT      C13    3 C12  O18  O29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16 HS17
CONECT      O18    1 C13
CONECT      O19    2 C1  HO91
CONECT      O20    1 C1
CONECT      C30    4 C31  C32  O29 HC03
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 C30  C33  C37 HC23
CONECT      C33    4 C32 H331 H332 H333
CONECT      C37    4 C32 H371 H372 H373
CONECT      O42    1 C31
CONECT      O43    2 C31 HO34
CONECT      O29    2 C13  C30
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HN11    1 N11
CONECT     HC21    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HS17    1 S17
CONECT     HO91    1 O19
CONECT     HC03    1 C30
CONECT     HC23    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
xxCONECT     HO34    1 O43
END   
HET    OCV             48
HETSYN     OCV L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL E
HETSYN   2 OCV STER
HETNAM     OCV N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERC
HETNAM   2 OCV APTOMETHYL)-2-OXOETHYL]-6-OXO-D-LYSINE
FORMUL      OCV    C14 H24 N2 O7 S1

RESIDUE   OCY     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD2  HD3
CONECT      CE     4 CD   OZ   HE2  HE3
CONECT      OZ     2 CE   HZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 OZ
CONECT      HXT    1 OXT
END   
HET    OCY             21
HETNAM     OCY HYDROXYETHYLCYSTEINE
FORMUL      OCY    C5 H11 N1 O3 S1

RESIDUE   ODA     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD   N2   CD2
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N2     3 NE2  C    CA2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  CG2 HB23 HB22
CONECT      CG2    4 CB2  CD2 HG23 HG22
CONECT      CD2    4 NE2  CG2 HD22 HD23
CONECT      C2     3 CA2  O2   OXT
CONECT      O2     1 C2
CONECT      OXT    2 C2   HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HA2    1 CA2
CONECT     HB23    1 CB2
CONECT     HB22    1 CB2
CONECT     HG23    1 CG2
CONECT     HG22    1 CG2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    ODA             32
HETNAM     ODA 9-AMINO-6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZ
HETNAM   2 ODA EPINE-1-CARBOXYLIC ACID
FORMUL      ODA    C10 H15 N3 O4

RESIDUE   ODD     52
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    ODD             52
HETSYN     ODD 10-TRANS-12-CIS-OCTADECADIENOIC ACID
HETNAM     ODD (10E,12Z)-OCTADECA-10,12-DIENOIC ACID
FORMUL      ODD    C18 H32 O2

RESIDUE   ODI     28
CONECT      OAA    2 CAC  HAA
CONECT      CAC    4 OAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  CAG HAE1 HAE2
CONECT      CAG    4 CAE  CAI HAG1 HAG2
CONECT      CAI    4 CAG  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAH HAJ1 HAJ2
CONECT      CAH    4 CAJ  CAF HAH1 HAH2
CONECT      CAF    4 CAH  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT      HAA    1 OAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    ODI             28
HETSYN     ODI 1,8-OCTANEDIOL
HETNAM     ODI OCTANE-1,8-DIOL
FORMUL      ODI    C8 H18 O2

RESIDUE   ODP     78
CONECT      O1X    1 P2B
CONECT      P2B    4 O1X  O2X  O3X  O2B
CONECT      O2X    2 P2B HOP2
CONECT      O3X    2 P2B HOP3
CONECT      O2B    2 P2B  C2B
CONECT      C2B    4 O2B  C3B  C1B  H2B
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C1B    4 C2B  N9A  O4B  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A H62A H61A
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN   HO1
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C3D    4 C4D  C2D  O3D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    4 C2N  C7N  C4N  H3N
CONECT      C7N    3 C3N  N7N  O7N
CONECT      N7N    3 C7N H72N H71N
CONECT      O7N    1 C7N
CONECT      C4N    3 C3N  O99  C5N
CONECT      O99    1 C4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOP2    1 O2X
xxCONECT     HOP3    1 O3X
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     H62A    1 N6A
CONECT     H61A    1 N6A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2N    1 C2N
CONECT      H3N    1 C3N
CONECT     H72N    1 N7N
CONECT     H71N    1 N7N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
xxCONECT      HO1    1 O2N
END   
HET    ODP             78
HETNAM     ODP 4-OXO-NICOTINAMIDE-ADENINE DINUCLEOTIDE PHOSPHATE
FORMUL      ODP    C21 H29 N7 O18 P3 1+

RESIDUE   ODS     21
CONECT      N1     3 C    C2   C6
CONECT      C      3 N1   O    H
CONECT      O      1 C
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   CM   C5
CONECT      CM     4 N4   HM1  HM2  HM3
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      H      1 C
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    ODS             21
HETNAM     ODS 4-METHYLPIPERAZIN-1-YL CARBONYL GROUP
FORMUL      ODS    C6 H12 N2 O1

RESIDUE   ODT     50
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    ODT             50
HETSYN     ODT 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID
HETNAM     ODT (11E,13E,15Z)-OCTADECA-11,13,15-TRIENOIC ACID
FORMUL      ODT    C18 H30 O2

RESIDUE   OEC      9
CONECT      MN1    3 O1   O2   O3
CONECT      MN2    3 O1   O2   O4
CONECT      MN3    3 O2   O3   O4
CONECT      MN4    1 O4
CONECT      O1     3 MN1  MN2  CA1
CONECT      O2     3 MN1  MN2  MN3
CONECT      O3     3 MN1  MN3  CA1
CONECT      O4     4 MN2  MN3  MN4  CA1
CONECT      CA1    3 O1   O3   O4
END   
HET    OEC              9
HETNAM     OEC OXYGEN EVOLVING SYSTEM
FORMUL      OEC    Ca1 Mn4 O4

RESIDUE   OES     35
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   S2  HC81 HC82
CONECT      S2     3 C8   C22  O2
CONECT      C22    4 S2   C23 H221 H222
CONECT      C23    4 C22  O3  H231 H232
CONECT      O2     1 S2
CONECT      O3     2 C23 HO31
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HO31    1 O3
END   
HET    OES             35
HETNAM     OES N-OCTYL-2-HYDROXYETHYL SULFOXIDE
FORMUL      OES    C10 H22 O2 S1

RESIDUE   OET      7
CONECT      C1     3 C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    OET              7
HETNAM     OET ETHYL GROUP
FORMUL      OET    C2 H5

RESIDUE   OF1      4
CONECT      FE     1 O1
CONECT      O1     3 FE  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    OF1              4
HETNAM     OF1 FERROUS ION, 1 WATER COORDINATED
FORMUL      OF1    Fe1 H2 O1 2+

RESIDUE   OF2      3
CONECT      FE1    1 O1
CONECT      FE2    1 O1
CONECT      O1     2 FE1  FE2
END   
HET    OF2              3
HETNAM     OF2 2 FERRIC ION, 1 BRIDGING OXYGEN
FORMUL      OF2    Fe2 O1 6+

RESIDUE   OF3      4
CONECT      FE     1 O1
CONECT      O1     3 FE  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    OF3              4
HETNAM     OF3 FERRIC ION, 1 WATER COORDINATED
FORMUL      OF3    Fe1 H2 O1 3+

RESIDUE   OFL     30
CONECT      C1'    3 C2'  C6'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  N
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  F1   F2   F3
CONECT      N      3 C3'  C5   HN1
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 N    C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O1   O2
CONECT      O1     2 C7   HO1
CONECT      O2     1 C7
CONECT      F1     1 C7'
CONECT      F2     1 C7'
CONECT      F3     1 C7'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN1    1 N
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HO1    1 O1
END   
HET    OFL             30
HETNAM     OFL O-TRIFLUOROMETHYLPHENYL ANTHRANILIC ACID
FORMUL      OFL    C14 H10 F3 N1 O2

RESIDUE   OFO      5
CONECT      FE1    1 O
CONECT      O      2 FE1  FE2
CONECT      FE2    2 O    OH
CONECT      OH     2 FE2  HO
CONECT      HO     1 OH
END   
HET    OFO              5
HETNAM     OFO HYDROXY DIIRON-OXO MOIETY
FORMUL      OFO    Fe2 H1 O2

RESIDUE   OGA     15
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   O2'  N1
CONECT      C4     4 C5   N1  H4C1 H4C2
CONECT      C5     3 C4   O3   O4
CONECT      O1     1 C1
CONECT      O2     2 C1   H2
CONECT      O2'    1 C2
CONECT      O3     2 C5   H3
CONECT      N1     3 C2   C4   H1
CONECT      O4     1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H1     1 N1
END   
HET    OGA             15
HETNAM     OGA N-OXALYOLGLYCINE
FORMUL      OGA    C4 H5 N1 O5

RESIDUE   OGG     24
CONECT      NB     3 CC  HNB1 HNB2
CONECT      CC     3 NB   OL   CD
CONECT      OL     1 CC
CONECT      CD     4 CC   OE   HD1  HD2
CONECT      OE     2 CD   CF
CONECT      CF     4 OE   CG   HF1  HF2
CONECT      CG     4 CF   OH   HG1  HG2
CONECT      OH     2 CG   CI
CONECT      CI     4 OH   CJ   HI1  HI2
CONECT      CJ     3 CI   OM   NK
CONECT      OM     1 CJ
CONECT      NK     3 CJ  HNK1 HNK2
CONECT     HNB1    1 NB
CONECT     HNB2    1 NB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT     HNK1    1 NK
CONECT     HNK2    1 NK
END   
HET    OGG             24
HETNAM     OGG 2-(2-CARBAMOYLMETHOXY-ETHOXY)-ACETAMIDE
FORMUL      OGG    C6 H12 N2 O4

RESIDUE    OH      2
CONECT      O      1 HO
CONECT      HO     1 O
END   
HET    OH               2
HETNAM     OH  HYDROXIDE ION
FORMUL      OH     H1 O1 1-

RESIDUE   OHA     49
CONECT      O2     2 C16  HO2
CONECT      C16    3 O2   O3   C15
CONECT      O3     1 C16
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     3 C8   O1   C6
CONECT      O1     1 C7
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   H11  H12  H13
CONECT      HO2    1 O2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    OHA             49
HETNAM     OHA 10-oxohexadecanoic acid
FORMUL      OHA    C16 H30 O3

RESIDUE   OHE      9
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   O    H21  H22
CONECT      O      2 C2   HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO     1 O
END   
HET    OHE              9
HETNAM     OHE HYDROXYETHYL GROUP
FORMUL      OHE    C2 H6 O1

RESIDUE   OHH     84
CONECT      O6     1 C26
CONECT      P1     4 O1   O3   O2   C9
CONECT      O1     2 P1   HO1
CONECT      O3     1 P1
CONECT      O2     2 P1   HO2
CONECT      C9     4 P1   C10  C4   H9
CONECT      O4     1 C10
CONECT      C10    3 C9   O4   C11
CONECT      C17    3 C16  C8B  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C4B  H14
CONECT      C4B    3 C14  C8B  C13
CONECT      C8B    3 C17  C4B  C18
CONECT      C18    3 C8B  C11  H18
CONECT      C11    3 C10  C18  C12
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C4B  C12  H13
CONECT      O5     1 C19
CONECT      C19    3 C12  O5   N1
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C9   C3   C4A
CONECT      C4A    3 C4   C8A  C5
CONECT      C8A    3 C1   C4A  C8
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4A  C6   H5
CONECT      N1     3 C19  C20  C21
CONECT      C20    4 N1  H201 H202 H203
CONECT      C24    4 N2   C25 H241 H242
CONECT      N2     3 C24  C23  C26
CONECT      C23    4 N2   C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 N1   C22  C25  H21
CONECT      C25    4 C24  C21 H251 H252
CONECT      C26    3 O6   N2   C27
CONECT      C29    3 C28  C4C  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  C34
CONECT      C34    3 C27  C8C  H34
CONECT      C8C    3 C34  C4C  C33
CONECT      C4C    3 C29  C8C  C30
CONECT      C30    3 C4C  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C8C  C32  H33
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H13    1 C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    OHH             84
HETNAM     OHH 2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}CARBO
HETNAM   2 OHH NYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-OXOETHYLPHOSPHONIC AC
HETNAM   3 OHH ID
FORMUL      OHH    C40 H35 N2 O6 P1

RESIDUE   OHM     49
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C11 H131 H132
CONECT      C11    3 C13  O12  C10
CONECT      O12    1 C11
CONECT      C10    4 C11  C8  H101 H102
CONECT      C8     3 C10  O9   N7
CONECT      O9     1 C8
CONECT      N7     3 C8   C1   HN7
CONECT      C1     4 N7   C5   C2   H1
CONECT      C5     4 C1   C4   H51  H52
CONECT      C4     4 C5   N3   H41  H42
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 C1   N3   O6
CONECT      O6     1 C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN7    1 N7
CONECT      H1     1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN3    1 N3
END   
HET    OHM             49
HETNAM     OHM 3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE
FORMUL      OHM    C16 H28 N2 O3

RESIDUE   OHN     48
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C11 H131 H132
CONECT      C11    3 C13  O12  C10
CONECT      O12    1 C11
CONECT      C10    4 C11  C8  H101 H102
CONECT      C8     3 C10  O9   N7
CONECT      O9     1 C8
CONECT      N7     3 C8   C1   H7
CONECT      C1     4 N7   C5   C2   H1
CONECT      C5     4 C1   C4  H5C1 H5C2
CONECT      C4     4 C5   OAP H4C1 H4C2
CONECT      C2     3 C1   O6   OAP
CONECT      O6     1 C2
CONECT      OAP    2 C4   C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H7     1 N7
CONECT      H1     1 C1
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
END   
HET    OHN             48
HETNAM     OHN N-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE
FORMUL      OHN    C16 H27 N1 O4

RESIDUE   OHO     23
CONECT      N      3 C    C1   HN
CONECT      C      3 N    O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     4 N    C2   C6   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      HN     1 N
CONECT      HXT    1 OXT
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    OHO             23
HETNAM     OHO CYCLOHEXANE AMINOCARBOXYLIC ACID
FORMUL      OHO    C7 H13 N1 O2

RESIDUE   OHP     19
CONECT      C8     3 C7   O9   O10
CONECT      C7     4 C8   C3   H71  H72
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      O2     2 C4   HO2
CONECT      O9     1 C8
CONECT      O10    2 C8  HO10
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT     HO10    1 O10
END   
HET    OHP             19
HETNAM     OHP (2-HYDROXYPHENYL)ACETIC ACID
FORMUL      OHP    C8 H8 O3

RESIDUE   OHS     20
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA1
CONECT      N      3 CA   H2   H
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   SE
CONECT      SE     2 OD2  CZ
CONECT      CZ     3 SE   OW   OZ
CONECT      OW     1 CZ
CONECT      OZ     2 CZ   HZ
CONECT      HA1    1 CA
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HZ     1 OZ
END   
HET    OHS             20
HETNAM     OHS O-(CARBOXYSULFANYL)-4-OXO-L-HOMOSERINE
FORMUL      OHS    C5 H7 N1 O6 S1

RESIDUE   OHT     58
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     3 C9   C11  C7
CONECT      C11    3 C8   C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C7     3 C8   C1   C17
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C17    3 C7   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  O20  C21
CONECT      O20    2 C20  C23
CONECT      C23    4 O20  C24 H231 H232
CONECT      C24    4 C23  N24 H241 H242
CONECT      N24    3 C24  C25  C26
CONECT      C25    4 N24 H251 H252 H253
CONECT      C26    4 N24 H261 H262 H263
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    OHT             58
HETNAM     OHT 4-HYDROXYTAMOXIFEN
FORMUL      OHT    C26 H29 N1 O2

RESIDUE   OI1     75
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   N2   H8
CONECT      C9     3 C8   O2   N1
CONECT      O2     1 C9
CONECT      N1     3 C9   C10  C32
CONECT      C10    4 N1   C11  C25  H10
CONECT      C11    3 C10  O3   N2
CONECT      O3     1 C11
CONECT      N2     3 C8   C11  C12
CONECT      C12    4 N2   C13  C22  H12
CONECT      C13    3 C12  O4   N3
CONECT      O4     1 C13
CONECT      N3     3 C13  C14  HN3
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  O5   C20
CONECT      O5     2 C19  HO5
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C12  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C10  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  C32
CONECT      C32    4 N1   C31 H321 H322
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN3    1 N3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO5    1 O5
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
END   
HET    OI1             75
HETNAM     OI1 3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL]AM
HETNAM   2 OI1 INO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H-PYRA
HETNAM   3 OI1 ZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE
FORMUL      OI1    C32 H35 N3 O5

RESIDUE   OIC     27
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   C4   HG
CONECT      CD     4 N    CG   C7   HD
CONECT      C4     4 CG   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 CD   C6   H71  H72
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT      HD     1 CD
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    OIC             27
HETNAM     OIC OCTAHYDROINDOLE-2-CARBOXYLIC ACID
FORMUL      OIC    C9 H15 N1 O2

RESIDUE   OIN     44
CONECT      C10    4 N   H101 H102 H103
CONECT      N      3 C10  C11  C15
CONECT      C11    4 N    C17  C12  H11
CONECT      C17    4 C11  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 N    C16  C14  H15
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12  O2   H13
CONECT      C12    4 C11  C13 H121 H122
CONECT      O2     2 C13  C7
CONECT      C7     3 O2   O3   C9
CONECT      O3     1 C7
CONECT      C9     4 C7   C8   C6   H9
CONECT      C8     4 C9   OH   H81  H82
CONECT      OH     2 C8   HOH
CONECT      C6     3 C9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H15    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H9     1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HOH    1 OH
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    OIN             44
HETSYN     OIN ATROPINE
HETNAM     OIN (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYD
HETNAM   2 OIN ROXY-2-PHENYLPROPANOATE
FORMUL      OIN    C17 H23 N1 O3

RESIDUE   OIP     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    OIP             35
HETNAM     OIP 2'-DEOXY-INOSINIC ACID
FORMUL      OIP    C10 H13 N4 O7 P1

RESIDUE   OIR     52
CONECT      O19    1 C18
CONECT      C18    3 O19  C20  N9
CONECT      C20    4 C18  C21  S26  H20
CONECT      C21    4 C20  C23 H211 H212
CONECT      C23    3 C21  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H1
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      S26    2 C20  H26
CONECT      N9     3 C18  C2   HN9
CONECT      C2     4 N9   C11  C1   H2
CONECT      C11    3 C2   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C15  C19  H14
CONECT      C15    3 C14  O16  O17
CONECT      O16    2 C15  H16
CONECT      O17    1 C15
CONECT      C19    4 C14 H191 H192 H193
CONECT      C1     4 C2   C3   H11  H12
CONECT      C3     3 C1   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H1     1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H26    1 S26
CONECT      HN9    1 N9
CONECT      H2     1 C2
CONECT      H13    1 N13
CONECT      H14    1 C14
xxCONECT      H16    1 O16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    OIR             52
HETNAM     OIR N-(3-PHENYL-2-SULFANYLPROPANOYL)PHENYLALANYLALANINE
FORMUL      OIR    C21 H24 N2 O4 S1

RESIDUE   OIS     94
CONECT      N6     2 C40  O7
CONECT      N1     3 C2   C1   H1
CONECT      C2     4 N1   C4   C3   H2
CONECT      N2     3 C5   C8   S1
CONECT      N3     2 C24  C28
CONECT      C4     4 C2   C11  H41  H42
CONECT      N4     3 C6   C19  C20
CONECT      C5     4 N2   C3   H51  H52
CONECT      C6     4 N4   C31  H4   H6
CONECT      O1     2 C3   HO1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     1 C1
CONECT      C1     3 N1   O4   C19
CONECT      C3     4 C2   C5   O1   H3
CONECT      C7     4 C8   C17  C18  H7
CONECT      C8     4 N2   C7   H81  H82
CONECT      S1     4 N2   O2   O3   C38
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C7  H171 H172 H173
CONECT      C18    4 C7  H181 H182 H183
CONECT      C19    4 N4   C1   C21  H19
CONECT      C20    3 N4   N5   O5
CONECT      C21    4 C19  C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      N5     3 C20  C31  C10
CONECT      O5     1 C20
CONECT      C31    4 C6   N5   H5   H31
CONECT      C32    3 C34  C38  H32
CONECT      C34    3 C32  C35  H34
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 S1   C32  C37
CONECT      C40    3 N6   C35 H402
CONECT      C10    4 N5   C24 H101 H102
CONECT      C24    3 N3   C10  C9
CONECT      C9     3 C24  S2   H9
CONECT      C28    3 N3   S2   C25
CONECT      S2     2 C9   C28
CONECT      O7     2 N6   HO7
CONECT      C25    4 C28 H251 H252 H253
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C6
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H5     1 C31
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H402    1 C40
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      HO7    1 O7
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    OIS             94
HETSYN     OIS OXIMINOARYLSULFONAMIDE
HETNAM     OIS (S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)METHYL
HETNAM   2 OIS )-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)-3-ME
HETNAM   3 OIS THYL-2-(3-((2-METHYLTHIAZOL-4-YL)METHYL)-2-OXOIMIDAZOLI
HETNAM   4 OIS DIN-1-YL)BUTANAMIDE
FORMUL      OIS    C34 H46 N6 O6 S2

RESIDUE   OKA    125
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   C44  O3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H41
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   O5   H71
CONECT      C8     4 C7   C9   O4   O6
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11  C43
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  O6  H121
CONECT      C13    4 C12  C14  C42 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    4 C15  C17  O7  H161
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  O7   O8
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  O9  H221
CONECT      C23    4 C22  C24  O8  H231
CONECT      C24    4 C23  C25  O10 H241
CONECT      C25    3 C24  C26  C41
CONECT      C26    4 C25  C27  O9  H261
CONECT      C27    4 C26  C28  O11 H271
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C40 H291
CONECT      C30    4 C29  C31  O12 H301
CONECT      C31    4 C30  C32  C39 H311
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35  O12  O13
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  O13 H381 H382
CONECT      C39    4 C31 H391 H392 H393
CONECT      C40    4 C29 H401 H402 H403
CONECT      C41    3 C25 H411 H412
CONECT      C42    4 C13 H421 H422 H423
CONECT      C43    4 C10 H431 H432 H433
CONECT      C44    4 C2  H441 H442 H443
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 C2   HO3
CONECT      O4     2 C4   C8
CONECT      O5     2 C7   HO5
CONECT      O6     2 C8   C12
CONECT      O7     2 C16  C19
CONECT      O8     2 C19  C23
CONECT      O9     2 C22  C26
CONECT      O10    2 C24 HO10
CONECT      O11    2 C27 HO11
CONECT      O12    2 C30  C34
CONECT      O13    2 C34  C38
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT     HO10    1 O10
CONECT     HO11    1 O11
END   
HET    OKA            125
HETSYN     OKA 9,10-DEEPITHIO-9,10-DIDEHYDROACANTHIFOLICIN
HETNAM     OKA OKADAIC ACID
FORMUL      OKA    C44 H68 O13

RESIDUE   OLA     54
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    OLA             54
HETNAM     OLA OLEIC ACID
FORMUL      OLA    C18 H34 O2

RESIDUE   OLE     21
CONECT      ON     2 CA   HO
CONECT      CA     4 ON   C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      OXT    2 C    HXT
CONECT      HO     1 ON
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    OLE             21
HETNAM     OLE 2-HYDROXY-4-METHYL-PENTANOIC ACID
FORMUL      OLE    C6 H12 O3

RESIDUE   OLI     54
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    OLI             54
HETNAM     OLI OLEIC ACID
FORMUL      OLI    C18 H34 O2

RESIDUE   OLN     30
CONECT      CA     4 C    CB   N1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HO
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   O2   NH2
CONECT      O2     1 CZ
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N1     3 CA   C1   HN1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   H21  H22  H23
CONECT      HA     1 CA
CONECT      HO     1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    OLN             30
HETSYN     OLN N-ACETYL-L-CITRULLINE
HETNAM     OLN (S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID
FORMUL      OLN    C8 H15 N3 O4

RESIDUE   OLO     40
CONECT      N      3 C    C7A  C3
CONECT      C      3 N    N1   H
CONECT      N1     2 C    C3A
CONECT      C3A    3 N1   C7A  C1
CONECT      C7A    3 N    C3A  N3
CONECT      C1     3 C3A  N2   N5
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   N3   N4
CONECT      N3     2 C7A  C2
CONECT      C3     4 N    H31  H32  H33
CONECT      N4     3 C2   C4   HN4
CONECT      C4     4 N4   C5   H41  H42
CONECT      C5     4 C4   O    H51  H52
CONECT      O      2 C5   HO
CONECT      N5     3 C1   C6   HN5
CONECT      C6     4 N5   C12  H61  H62
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C7   C11
CONECT      H      1 C
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN4    1 N4
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO     1 O
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    OLO             40
HETNAM     OLO OLOMOUCINE
FORMUL      OLO    C15 H18 N6 O1

RESIDUE   OLP     43
CONECT      CAH    3 CAQ  CAR  HAH
CONECT      CAQ    3 CAH  CL   CAF
CONECT      CL     1 CAQ
CONECT      CAF    3 CAQ  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAR  HAG
CONECT      CAR    3 CAH  CAG  N6
CONECT      N6     2 CAR  C6
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   CAW  C4
CONECT      CAW    4 N9   CAB  CAA  HAW
CONECT      CAB    4 CAW HAB1 HAB2 HAB3
CONECT      CAA    4 CAW HAA1 HAA2 HAA3
CONECT      C4     3 C5   N9   N3
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N1   N3   N2
CONECT      N2     3 C2   CAK  H2
CONECT      CAK    4 N2   CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  OAC HAJ1 HAJ2
CONECT      OAC    2 CAJ  HAC
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      H8     1 C8
CONECT      HAW    1 CAW
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H3     1 N3
CONECT      H2     1 N2
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAC    1 OAC
END   
HET    OLP             43
HETNAM     OLP 2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYL
HETNAM   2 OLP PURINE
FORMUL      OLP    C16 H19 Cl1 N6 O1

RESIDUE   OLT     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   CD1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 OG1 HD11 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    OLT             20
HETNAM     OLT O-METHYL-L-THREONINE
FORMUL      OLT    C5 H11 N1 O3

RESIDUE   OLU     22
CONECT      O6'    1 C4'
CONECT      C4'    3 O6'  N3'  C5'
CONECT      N3'    2 C4'  C2'
CONECT      C2'    3 N3'  S1'  C2
CONECT      S1'    2 C2'  C5'
CONECT      C5'    4 C4'  S1' H5'1 H5'2
CONECT      C2     3 C2'  S1   N3
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C4     3 C5   N3   C9
CONECT      N3     2 C2   C4
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   O7
CONECT      O7     2 C7   HO7
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HO7    1 O7
END   
HET    OLU             22
HETSYN     OLU OXYLUCIFERIN
HETNAM     OLU 2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-O
HETNAM   2 OLU NE
FORMUL      OLU    C10 H6 N2 O2 S2

RESIDUE   OMB      4
CONECT      O      1 C
CONECT      C      3 O    HC1  HC2
CONECT      HC1    1 C
CONECT      HC2    1 C
END   
HET    OMB              4
HETNAM     OMB OXYMETHYLENE BRIDGING GROUP
FORMUL      OMB    C1 H2 O1

RESIDUE   OMC     38
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CM2
CONECT      CM2    4 O2' HM21 HM22 HM23
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    OMC             38
HETNAM     OMC O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      OMC    C10 H16 N3 O8 P1

RESIDUE   OMD     20
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C1'  H21  H22
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2'    1 C2'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HO6    1 O6'
CONECT      HO2    1 O2
END   
HET    OMD             20
HETNAM     OMD 2-(3,6-DIHYDROXYPHENYL)ACETIC ACID
FORMUL      OMD    C8 H8 O4

RESIDUE   OME      5
CONECT      O1     1 C1
CONECT      C1     4 O1   H11  H12  H13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    OME              5
HETNAM     OME METHOXY GROUP
FORMUL      OME    C1 H3 O1

RESIDUE   OMG     41
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CM2
CONECT      CM2    4 O2' HM21 HM22 HM23
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    OMG             41
HETNAM     OMG O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE
FORMUL      OMG    C11 H16 N5 O8 P1

RESIDUE   OMN     28
CONECT      C1     4 N1  H11A  H12  H13
CONECT      N1     3 C1   N2   C4
CONECT      N2     2 N1   C2
CONECT      C2     3 N2   C3   C6
CONECT      C3     3 C2   BR1  C4
CONECT      BR1    1 C3
CONECT      C4     3 N1   C3   C5
CONECT      C5     4 C4   F1   F2   F3
CONECT      F1     1 C5
CONECT      F2     1 C5
CONECT      F3     1 C5
CONECT      C6     3 C2   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   O1   O2
CONECT      O1     2 C9   HO1
CONECT      O2     1 C9
CONECT      C10    3 C8   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  F4
CONECT      F4     1 C12
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H7     1 C7
CONECT      HO1    1 O1
CONECT      H11    1 C11
END   
HET    OMN             28
HETNAM     OMN 4-BROMO-3-(5'-CARBOXY-4'-CHLORO-2'-FLUOROPHENYL)-1-METH
HETNAM   2 OMN YL-5-TRIFLUOROMETHYL-PYRAZOL
FORMUL      OMN    C12 H6 Br1 Cl1 F4 N2 O2

RESIDUE   OMO      6
CONECT      OM1    1 MO
CONECT      MO     3 OM1  OR1  OM2
CONECT      OR1    2 MO   HO1
CONECT      OM2    2 MO   HO2
CONECT      HO1    1 OR1
CONECT      HO2    1 OM2
END   
HET    OMO              6
HETNAM     OMO MO(VI)(=O)(OH)2 CLUSTER
FORMUL      OMO    H2 Mo1 O3 6+

RESIDUE   OMP     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   HO7
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      HO7    1 O72
END   
HET    OMP             37
HETNAM     OMP OROTIDINE-5'-MONOPHOSPHATE
FORMUL      OMP    C10 H13 N2 O11 P1

RESIDUE   OMT     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     4 CG   CE   OD1  OD2
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD1    1 SD
CONECT      OD2    1 SD
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    OMT             22
HETNAM     OMT S-DIOXYMETHIONINE
FORMUL      OMT    C5 H11 N1 O4 S1

RESIDUE   OMU     37
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CM2
CONECT      CM2    4 O2' HM21 HM22 HM23
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    OMU             37
HETNAM     OMU O2'-METHYLURIDINE 5'-MONOPHOSPHATE
FORMUL      OMU    C10 H15 N2 O9 P1

RESIDUE   ONA     64
CONECT      CA7    4 NA1 HA71 HA72 HA73
CONECT      NA1    3 CA7  CA6  HA1
CONECT      CA6    3 NA1  CA5  CA1
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA3  CA1  HA2
CONECT      CA1    3 CA6  CA2  CA
CONECT      CA     3 CA1  OA   O3'
CONECT      OA     1 CA
CONECT      O3'    2 CA   C3'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O3A  O2A  O1A
CONECT      O3A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O1A    2 PA   PB
CONECT      PB     4 O1A  O3B  O2B  O1B
CONECT      O3B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O1B    2 PB   PG
CONECT      PG     4 O1B  O3G  O1G  O2G
CONECT      O3G    1 PG
CONECT      O1G    2 PG   H1G
CONECT      O2G    2 PG   H2G
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA73    1 CA7
CONECT      HA1    1 NA1
CONECT      HA5    1 CA5
CONECT      HA4    1 CA4
CONECT      HA3    1 CA3
CONECT      HA2    1 CA2
CONECT      H3'    1 C3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H1G    1 O1G
xxCONECT      H2G    1 O2G
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    ONA             64
HETSYN     ONA 2'(3')-O-(N-METHYLANTHRANILOYL)-ADENOSINE 5'-TRIPHOSPHA
HETSYN   2 ONA TE
HETNAM     ONA 3'-O-[2-(METHYLAMINO)BENZOYL]ADENOSINE 5'-(TETRAHYDROGE
HETNAM   2 ONA N TRIPHOSPHATE)
FORMUL      ONA    C18 H23 N6 O14 P3

RESIDUE   ONE     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      O3'    2 C3'  HO3
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H5
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      HO3    1 O3'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    ONE             34
HETNAM     ONE 1-(BETA-D-RIBOFURANOSYL)-PYRIDIN-4-ONE-5'-PHOSPHATE
FORMUL      ONE    C10 H14 N1 O8 P1

RESIDUE   ONL     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OD   CE
CONECT      OD     1 CD
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
END   
HET    ONL             21
HETNAM     ONL 5-OXO-L-NORLEUCINE
FORMUL      ONL    C6 H11 N1 O3

RESIDUE   ONM     65
CONECT      CA7    4 NA1 HA71 HA72 HA73
CONECT      NA1    3 CA7  CA6  HA1
CONECT      CA6    3 NA1  CA5  CA1
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA3  CA1  HA2
CONECT      CA1    3 CA6  CA2  CA
CONECT      CA     3 CA1  OA   O3'
CONECT      OA     1 CA
CONECT      O3'    2 CA   C3'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O3A  O2A  O1A
CONECT      O3A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O1A    2 PA   PB
CONECT      PB     4 O1A  O3B  O2B  O1B
CONECT      O3B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O1B    2 PB   PG
CONECT      PG     4 O1B  O2G  O3G  O1G
CONECT      O2G    1 PG
CONECT      O3G    2 PG   H3G
CONECT      O1G    2 PG   H1G
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA73    1 CA7
CONECT      HA1    1 NA1
CONECT      HA5    1 CA5
CONECT      HA4    1 CA4
CONECT      HA3    1 CA3
CONECT      HA2    1 CA2
CONECT      H3'    1 C3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3G    1 O3G
xxCONECT      H1G    1 O1G
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
END   
HET    ONM             65
HETNAM     ONM 3'-O-(N-METHYLANTHRANILOYL)-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      ONM    C18 H23 N6 O15 P3

RESIDUE   ONO     70
CONECT      O32    1 C30
CONECT      C30    3 O32  N31  C24
CONECT      N31    3 C30  C34  H31
CONECT      C34    4 N31  C66  C35  H34
CONECT      C66    3 C34  O67  H66
CONECT      O67    1 C66
CONECT      C35    4 C34  C62  C37  C36
CONECT      C62    4 C35 H621 H622 H623
CONECT      C37    4 C35 H371 H372 H373
CONECT      C36    4 C35 H361 H362 H363
CONECT      C24    3 C30  C23  C25
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C21
CONECT      C27    3 C26  O29  O28
CONECT      O29    2 C27  H29
CONECT      O28    1 C27
CONECT      C21    3 C22  C26  C20
CONECT      C20    3 C21  C19  C15
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  O44  N16
CONECT      O44    2 C17  C58
CONECT      C58    4 O44 H581 H582 H583
CONECT      N16    2 C17  C15
CONECT      C15    3 C20  N16  C13
CONECT      C13    3 C15  O14  N7
CONECT      O14    1 C13
CONECT      N7     3 C13  C1   HN7
CONECT      C1     3 N7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C8   C3
CONECT      C8     4 C4   N10  N9   H8
CONECT      N10    3 C8  H101 H102
CONECT      N9     3 C8  HN91 HN92
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H31    1 N31
CONECT      H34    1 C34
CONECT      H66    1 C66
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H25    1 C25
xxCONECT      H29    1 O29
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    ONO             70
HETNAM     ONO 2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHO
HETNAM   2 ONO XYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO]
HETNAM   3 ONO CARBONYL}BENZOIC ACID
FORMUL      ONO    C28 H31 N5 O6

RESIDUE   ONP     36
CONECT      BE     4 F1   F2   F3   OB3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      PB     4 OB1  OB2  OB3  OA3
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB3    2 BE   PB
CONECT      OA3    2 PB   PA
CONECT      PA     4 OA3  OA1  OA2  OE2
CONECT      OA1    2 PA  HOA2
CONECT      OA2    1 PA
CONECT      OE2    2 PA   CA1
CONECT      NA3    3 CA2  C1  HNA1
CONECT      CA2    4 NA3  CA1 HA21 HA22
CONECT      CA1    4 OE2  CA2 HA11 HA12
CONECT      C1     3 NA3  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   N2
CONECT      N2     3 C2   O2A  O2B
CONECT      O2A    1 N2
CONECT      O2B    1 N2
xxCONECT     HOB2    1 OB2
xxCONECT     HOA2    1 OA1
CONECT     HNA1    1 NA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    ONP             36
HETNAM     ONP O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI
HETNAM   2 ONP DE
FORMUL      ONP    C8 H11 Be1 F3 N2 O9 P2 1-

RESIDUE   OOA     25
CONECT      C1     3 C2   O3   O31
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   O1
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      O1     1 C3
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      O3     1 C1
CONECT      O31    2 C1   HO'
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      HO'    1 O31
END   
HET    OOA             25
HETNAM     OOA 3-OXOOCTANOIC ACID
FORMUL      OOA    C8 H14 O3

RESIDUE   OPA     27
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21 H22A
CONECT      C3     3 C2   C4   S13
CONECT      C4     3 C3   C5   C15
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      S13    2 C3   C14
CONECT      C14    3 S13  C15  N19
CONECT      C15    3 C4   C14  C16
CONECT      C16    3 C15  O17  O18
CONECT      O17    2 C16  H17
CONECT      O18    1 C16
CONECT      N19    3 C14  C20  H19
CONECT      C20    3 N19  C21  O24
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  H22
CONECT      O23    1 C21
CONECT      O24    1 C20
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H17    1 O17
CONECT      H19    1 N19
xxCONECT      H22    1 O22
END   
HET    OPA             27
HETNAM     OPA 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CA
HETNAM   2 OPA RBOXYLIC ACID
FORMUL      OPA    C10 H9 N1 O6 S1

RESIDUE   OPB     44
CONECT      C16    3 C17  C15  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C17  C13  N2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C16  C14  H15
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C8   C10  O9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C11  C7   N1
CONECT      C7     3 C8   C6   H7
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C4  H181 H182
CONECT      N2     3 C12  C3   N1
CONECT      C3     3 N2   C4   O3
CONECT      C4     4 C18  C3   C5   H4
CONECT      C5     3 C4   N1   O5
CONECT      N1     3 C6   N2   C5
CONECT      O3     1 C3
CONECT      O5     1 C5
CONECT      O9     2 C9   H9
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H4     1 C4
CONECT      H9     1 O9
END   
HET    OPB             44
HETSYN     OPB OXYPHENBUTAZONE
HETNAM     OPB 4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DI
HETNAM   2 OPB ONE
FORMUL      OPB    C19 H20 N2 O3

RESIDUE   OPC    142
CONECT      CBF    4 CBE HBF1 HBF2 HBF3
CONECT      CBE    4 CBF  CBD HBE1 HBE2
CONECT      CBD    4 CBE  CBC HBD1 HBD2
CONECT      CBC    4 CBD  CBB HBC1 HBC2
CONECT      CBB    4 CBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAZ HBA1 HBA2
CONECT      CAZ    4 CBA  CAY HAZ1 HAZ2
CONECT      CAY    4 CAZ  CAX HAY1 HAY2
CONECT      CAX    4 CAY  CAW HAX1 HAX2
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAW  CAU  HAV
CONECT      CAU    4 CAV  CAT HAU1 HAU2
CONECT      CAT    4 CAU  CAS HAT1 HAT2
CONECT      CAS    4 CAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAO HAP1 HAP2
CONECT      CAO    3 CAP  OAD  OAN
CONECT      OAD    1 CAO
CONECT      OAN    2 CAO  CAM
CONECT      CAM    4 OAN  CAL  CAC  CBI
CONECT      CAL    4 CAM  OAK HAL1 HAL2
CONECT      OAK    2 CAL  PAJ
CONECT      PAJ    4 OAK  OBH  OAB  OAI
CONECT      OBH    2 PAJ  HBH
CONECT      OAB    1 PAJ
CONECT      OAI    2 PAJ  CAH
CONECT      CAH    4 OAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  NAF HAG1 HAG2
CONECT      NAF    4 CAG  CAE  CBG  CAA
CONECT      CAE    4 NAF HAE1 HAE2 HAE3
CONECT      CBG    4 NAF HBG1 HBG2 HBG3
CONECT      CAA    4 NAF HAA1 HAA2 HAA3
CONECT      CAC    4 CAM HAC1 HAC2 HAC3
CONECT      CBI    4 CAM  OBJ HBI1 HBI2
CONECT      OBJ    2 CBI  CBK
CONECT      CBK    3 OBJ  OCC  CBL
CONECT      OCC    1 CBK
CONECT      CBL    4 CBK  CBM HBL1 HBL2
CONECT      CBM    4 CBL  CBN HBM1 HBM2
CONECT      CBN    4 CBM  CBO HBN1 HBN2
CONECT      CBO    4 CBN  CBP HBO1 HBO2
CONECT      CBP    4 CBO  CBQ HBP1 HBP2
CONECT      CBQ    4 CBP  CBR HBQ1 HBQ2
CONECT      CBR    3 CBQ  CBS  HBR
CONECT      CBS    3 CBR  CBT  HBS
CONECT      CBT    4 CBS  CBU HBT1 HBT2
CONECT      CBU    4 CBT  CBV HBU1 HBU2
CONECT      CBV    4 CBU  CBW HBV1 HBV2
CONECT      CBW    4 CBV  CBX HBW1 HBW2
CONECT      CBX    4 CBW  CBY HBX1 HBX2
CONECT      CBY    4 CBX  CBZ HBY1 HBY2
CONECT      CBZ    4 CBY  CCA HBZ1 HBZ2
CONECT      CCA    4 CBZ  CCB HCA1 HCA2
CONECT      CCB    4 CCA HCB1 HCB2 HCB3
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBF3    1 CBF
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
xxCONECT      HBH    1 OBH
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBG3    1 CBG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HBU1    1 CBU
CONECT     HBU2    1 CBU
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HCB1    1 CCB
CONECT     HCB2    1 CCB
CONECT     HCB3    1 CCB
END   
HET    OPC            142
HETSYN     OPC DIOLEOYL-PHOSPHATIDYLCHOLINE
HETNAM     OPC (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-
HETNAM   2 OPC 8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN
HETNAM   3 OPC -1-AMINIUM 4-OXIDE
FORMUL      OPC    C45 H87 N1 O8 P1 1+

RESIDUE   OPD     49
CONECT      C8     3 C7   C9   H81
CONECT      C7     3 C8   C6   H71
CONECT      C5     4 C1   C4   C6   H51
CONECT      C1     3 C5   O6   C2
CONECT      O6     1 C1
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     4 C5   C3   C11  H41
CONECT      C11    4 C4   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  O20  O19
CONECT      O20    2 C18 H201
CONECT      O19    1 C18
CONECT      C6     4 C7   C5   H61  H62
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      H81    1 C8
CONECT      H71    1 C7
CONECT      H51    1 C5
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
xxCONECT     H201    1 O20
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    OPD             49
HETSYN     OPD 9R,13R-OPDA
HETNAM     OPD 9R,13R-12-OXOPHYTODIENOIC ACID
FORMUL      OPD    C18 H28 O3

RESIDUE   OPE     16
CONECT      CA     4 CB   O4   HA1  HA2
CONECT      CB     4 CA   N    HB1  HB2
CONECT      O1     2 P    HO1
CONECT      O2     2 P    HO2
CONECT      O3     1 P
CONECT      O4     2 CA   P
CONECT      N      3 CB   HN1  HN2
CONECT      P      4 O1   O2   O3   O4
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    OPE             16
HETSYN     OPE COLAMINE PHOSPHORIC ACID
HETNAM     OPE PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER
FORMUL      OPE    C2 H8 N1 O4 P1

RESIDUE   OPG     24
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O8   C7   C6
CONECT      O8     2 C5   C6
CONECT      C7     4 C5   O7   H71  H72
CONECT      C6     4 C1   C5   O8   H6
CONECT      O7     2 C7   HO7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      HO7    1 O7
END   
HET    OPG             24
HETNAM     OPG OXIRANPSEUDOGLUCOSE
FORMUL      OPG    C7 H12 O5

RESIDUE   OPH     25
CONECT      CA     4 CB   C    OP   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 CA   OS   O
CONECT      CS     4 OS   HS1  HS2  HS3
CONECT      OP     2 CA   HO
CONECT      OS     2 C    CS
CONECT      O      1 C
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
CONECT      HO     1 OP
END   
HET    OPH             25
HETNAM     OPH 2-HYDROXY-3-PHENYL-PROPIONIC ACID METHYL ESTER
FORMUL      OPH    C10 H12 O3

RESIDUE   OPM     39
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      C1'    4 C2'  O1  H1'1 H1'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C2     4 O2   C3   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1'  C1
CONECT      C1     4 C2   O5   O1   H1
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
END   
HET    OPM             39
HETNAM     OPM O1-PENTYL-MANNOSE
FORMUL      OPM    C11 H22 O6

RESIDUE   OPN     39
CONECT      N1'    4 C2' H1'1 H1'2 H1'3
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N4' H3'1 H3'2
CONECT      N4'    3 C3'  C5'  C7'
CONECT      C5'    4 N4'  C'  H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      C7'    3 N4'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7'  C1  H8'1 H8'2
CONECT      C1     3 C8'  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N10
CONECT      C5     3 C6   C4   C7
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C4   C9
CONECT      OXT    2 C'   HXT
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H1'3    1 N1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HXT    1 OXT
END   
HET    OPN             39
HETNAM     OPN {(2-AMINO-ETHYL)-[2-(2-OXO-1,2-DIHYDRO-[1,8]NAPHTHYRIDI
HETNAM   2 OPN N-3-YL)-ACETYL]-AMINO}-ACETIC ACID
FORMUL      OPN    C14 H17 N4 O4 1+

RESIDUE   OPP     25
CONECT      N      3 C1   C4   C5
CONECT      C1     3 N    O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N    C3   O4
CONECT      O4     1 C4
CONECT      C5     4 N    O    H51  H52
CONECT      O      2 C5   C5'
CONECT      C5'    4 O    N'  H5'1 H5'2
CONECT      N'     3 C5'  C1'  C4'
CONECT      C1'    3 N'   O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 N'   C3'  O4'
CONECT      O4'    1 C4'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
END   
HET    OPP             25
HETNAM     OPP 1-[PYRROL-1-YL-2,5-DIONE-METHOXYMETHYL]-PYRROLE-2,5-DIO
HETNAM   2 OPP NE
FORMUL      OPP    C10 H8 N2 O5

RESIDUE   OPQ     82
CONECT      C1     4 C2   H40  H41  H42
CONECT      C2     4 C1   C3   H43  H44
CONECT      C3     4 C2   C4   H45  H46
CONECT      C4     4 C3   N5   H47  H48
CONECT      N5     3 C4   C6   H49
CONECT      C6     3 N5   O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   C9   H50  H51
CONECT      C9     4 C8   O11  C12  H10
CONECT      O11    2 C9   H52
CONECT      C12    4 C9   C14  N17  H13
CONECT      C14    4 C12  C1A  H53  H54
CONECT      C1A    4 C14  C15  C16  H55
CONECT      C15    4 C1A  H56  H57  H58
CONECT      C16    4 C1A  H59  H60  H61
CONECT      N17    3 C12  C18  H62
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  N22  C36  H21
CONECT      N22    3 C20  C23  H63
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C26  H64  H65
CONECT      C26    3 C25  C27  C35
CONECT      C27    3 C26  C28  H66
CONECT      C28    3 C27  C29  H67
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H68
CONECT      C31    3 C30  C32  H69
CONECT      C32    3 C31  C33  H70
CONECT      C33    3 C32  C34  H71
CONECT      C34    3 C29  C33  C35
CONECT      C35    3 C26  C34  H72
CONECT      C36    4 C20  C37  C38  H73
CONECT      C37    4 C36  H74  H75  H76
CONECT      C38    4 C36  C39  H77  H78
CONECT      C39    4 C38  H79  H80  H81
CONECT      H40    1 C1
CONECT      H41    1 C1
CONECT      H42    1 C1
CONECT      H43    1 C2
CONECT      H44    1 C2
CONECT      H45    1 C3
CONECT      H46    1 C3
CONECT      H47    1 C4
CONECT      H48    1 C4
CONECT      H49    1 N5
CONECT      H50    1 C8
CONECT      H51    1 C8
CONECT      H10    1 C9
CONECT      H52    1 O11
CONECT      H13    1 C12
CONECT      H53    1 C14
CONECT      H54    1 C14
CONECT      H55    1 C1A
CONECT      H56    1 C15
CONECT      H57    1 C15
CONECT      H58    1 C15
CONECT      H59    1 C16
CONECT      H60    1 C16
CONECT      H61    1 C16
CONECT      H62    1 N17
CONECT      H21    1 C20
CONECT      H63    1 N22
CONECT      H64    1 C25
CONECT      H65    1 C25
CONECT      H66    1 C27
CONECT      H67    1 C28
CONECT      H68    1 C30
CONECT      H69    1 C31
CONECT      H70    1 C32
CONECT      H71    1 C33
CONECT      H72    1 C35
CONECT      H73    1 C36
CONECT      H74    1 C37
CONECT      H75    1 C37
CONECT      H76    1 C37
CONECT      H77    1 C38
CONECT      H78    1 C38
CONECT      H79    1 C39
CONECT      H80    1 C39
CONECT      H81    1 C39
END   
HET    OPQ             82
HETNAM     OPQ ((3S,4S)-4-((2S,3S)-2-(2-(NAPTHALEN-6-YL)ACETAMIDO)-3-M
HETNAM   2 OPQ ETHYLPENTANAMIDO)-N-BUTYL-3-HYDROXY-6-METHYLHEPTANAMIDE
HETNAM   3 OPQ )
FORMUL      OPQ    C30 H45 N3 O4

RESIDUE   OPR     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    C1
CONECT      O      1 C
CONECT      C1     4 C    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   H3
CONECT      O3     1 C3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
END   
HET    OPR             33
HETNAM     OPR C-(3-OXOPROPYL)ARGININE
FORMUL      OPR    C9 H18 N4 O2

RESIDUE   OPS     19
CONECT      CL     3 OM   CN   HL
CONECT      OM     1 CL
CONECT      CN     4 CL   CO   HN1  HN2
CONECT      CO     4 CN   SR   HO1  HO2
CONECT      SR     2 CO   CS
CONECT      CS     3 SR   OT   CU
CONECT      OT     1 CS
CONECT      CU     4 CS   CV   HU1  HU2
CONECT      CV     4 CU   SW   HV1  HV2
CONECT      SW     1 CV
CONECT      HL     1 CL
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HO1    1 CO
CONECT      HO2    1 CO
CONECT      HU1    1 CU
CONECT      HU2    1 CU
CONECT      HV1    1 CV
CONECT      HV2    1 CV
END   
HET    OPS             19
HETSYN     OPS 2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE
HETNAM     OPS 3-OXO-3-[(3-OXOPROPYL)SULFANYL]PROPANE-1-THIOLATE
FORMUL      OPS    C6 H9 O2 S2 1-

RESIDUE   OQB     59
CONECT      O37    2 C9   H37
CONECT      C9     3 O37  O33  C10
CONECT      O33    1 C9
CONECT      C10    4 C9   C27 H101 H102
CONECT      C27    4 C10  C28  N3   H27
CONECT      C28    3 C27  O35  H28
CONECT      O35    1 C28
CONECT      N3     3 C27  C16  HN3
CONECT      C16    3 N3   O34  C21
CONECT      O34    1 C16
CONECT      C21    3 C16  C12  C23
CONECT      C12    3 C21  N1   H12
CONECT      N1     2 C12  C14
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C14  H24
CONECT      C14    3 N1   C24  C19
CONECT      C19    4 C14  N6  H191 H192
CONECT      N6     3 C19  C15  HN6
CONECT      C15    3 N6   O36  C20
CONECT      O36    1 C15
CONECT      C20    3 C15  C22  C26
CONECT      C22    3 C20  C8   H22
CONECT      C26    3 C20  C25  H26
CONECT      C25    3 C26  C11  H25
CONECT      C11    3 C25  C8   N2
CONECT      C8     3 C22  C11  H8
CONECT      N2     3 C11  C13  HN2
CONECT      C13    3 N2   C29  N5
CONECT      C29    3 C13  N4   H29
CONECT      N4     2 C29  C31
CONECT      N5     2 C13  C32
CONECT      C32    3 N5   C31  C17
CONECT      C31    3 N4   C32  C7
CONECT      C17    3 C32  C30  H17
CONECT      C30    3 C17  C18  H30
CONECT      C18    3 C30  C7   H18
CONECT      C7     3 C31  C18  H7
CONECT      H37    1 O37
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HN3    1 N3
CONECT      H12    1 C12
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN6    1 N6
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      H29    1 C29
CONECT      H17    1 C17
CONECT      H30    1 C30
CONECT      H18    1 C18
CONECT      H7     1 C7
END   
HET    OQB             59
HETNAM     OQB 4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-ME
HETNAM   2 OQB THYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID
FORMUL      OQB    C26 H22 N6 O5

RESIDUE   OR5     27
CONECT      C1'    4 O1'  C2' H1'1 H1'2
CONECT      O1'    2 C1' HO'1
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO'4
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     HO'1    1 O1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H4'    1 C4'
CONECT     HO'4    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    OR5             27
HETNAM     OR5 OPEN FORM OF RIBOFURANOSE-5'-PHOSPHATE
FORMUL      OR5    C5 H13 O8 P1

RESIDUE   ORE     40
CONECT      O7     2 C21  HO7
CONECT      C21    3 O7   O6   C17
CONECT      O6     1 C21
CONECT      C17    3 C21  C18  C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C14
CONECT      C20    3 C19  O5   O4
CONECT      O5     1 C20
CONECT      O4     2 C20  HO4
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C19  C15  C10
CONECT      C10    3 C14  C9   C11
CONECT      C9     3 C10  C8   C4
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   F2   C6
CONECT      F2     1 C7
CONECT      C6     3 C7   O3   C5
CONECT      O3     1 C6
CONECT      C4     3 C9   C5   O2
CONECT      C5     3 C6   C4   H5
CONECT      C11    3 C10  C12  C3
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F1   C1
CONECT      F1     1 C13
CONECT      C3     3 C11  O2   C2
CONECT      O2     2 C4   C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C13  C2   O1
CONECT      O1     2 C1   HO1
CONECT      HO7    1 O7
CONECT      H18    1 C18
CONECT      HO4    1 O4
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      HO1    1 O1
END   
HET    ORE             40
HETSYN     ORE OREGON GREEN 488 CARBOXYLATE
HETNAM     ORE 4-(2,7-DIFLUORO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)ISOPHTH
HETNAM   2 ORE ALIC ACID
FORMUL      ORE    C21 H10 F2 O7

RESIDUE   ORN     23
CONECT      N      4 CA   H    HN2  HN3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     4 CD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 NE
CONECT      HE2    1 NE
CONECT      HE3    1 NE
CONECT      HXT    1 OXT
END   
HET    ORN             23
HETNAM     ORN ORNITHINE
FORMUL      ORN    C5 H14 N2 O2 2+

RESIDUE   ORO     15
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   HO7
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      HO7    1 O72
END   
HET    ORO             15
HETNAM     ORO OROTIC ACID
FORMUL      ORO    C5 H4 N2 O4

RESIDUE   ORP     24
CONECT      C1     4 O1   C2   O4   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    ORP             24
HETNAM     ORP 2-DEOXY-5-PHOSPHONO-RIBOSE
FORMUL      ORP    C5 H11 O7 P1

RESIDUE   ORQ     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   C1   HE
CONECT      O1     1 C1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     3 NE   O1   C2
CONECT      C2     4 C1   H21  H22  H23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HXT    1 OXT
END   
HET    ORQ             26
HETNAM     ORQ N~5~-ACETYL-L-ORNITHINE
FORMUL      ORQ    C7 H14 N2 O3

RESIDUE   ORX     46
CONECT      OA     2 CA   HOA
CONECT      CA     3 OA   OXT  CAA
CONECT      OXT    1 CA
CONECT      CAA    4 CA   NA   CBA  HAA
CONECT      NA     3 CAA  C4A  HNA
CONECT      C4A    4 NA   C4  H4A1 H4A2
CONECT      C4     3 C4A  C5   C3
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C4   C2   O3
CONECT      O3     2 C3   HO3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    4 CBA  CDA HGA1 HGA2
CONECT      CDA    4 CGA  NE  HDA1 HDA2
CONECT      NE     3 CDA HNE1 HNE2
CONECT      HOA    1 OA
CONECT      HAA    1 CAA
CONECT      HNA    1 NA
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HGA1    1 CGA
CONECT     HGA2    1 CGA
CONECT     HDA1    1 CDA
CONECT     HDA2    1 CDA
CONECT     HNE1    1 NE
CONECT     HNE2    1 NE
END   
HET    ORX             46
HETNAM     ORX N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRID
HETNAM   2 ORX IN-4-YL}METHYL)-D-ORNITHINE
FORMUL      ORX    C13 H22 N3 O7 P1

RESIDUE    OS      1
END   
HET    OS               1
HETNAM     OS  OSMIUM ION
FORMUL      OS     Os1 3+

RESIDUE   OS4      1
END   
HET    OS4              1
HETNAM     OS4 OSMIUM 4+ ION
FORMUL      OS4    Os1 4+

RESIDUE   OSB     26
CONECT      O1     2 C7   HO1
CONECT      O2     1 C7
CONECT      C7     3 O1   O2   C2
CONECT      C6     3 C5   C1   H61
CONECT      C5     3 C6   C4   H51
CONECT      C4     3 C5   C3   H41
CONECT      C3     3 C4   C2   H31
CONECT      C2     3 C7   C3   C1
CONECT      C1     3 C6   C2   C8
CONECT      C8     3 C1   C9   O3
CONECT      C9     4 C8   C10  H91  H92
CONECT      O3     1 C8
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O4   O5
CONECT      O4     1 C11
CONECT      O5     2 C11  HO5
CONECT      HO1    1 O1
CONECT      H61    1 C6
CONECT      H51    1 C5
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO5    1 O5
END   
HET    OSB             26
HETSYN     OSB O-SUCCINYLBENZOATE
HETNAM     OSB 2-SUCCINYLBENZOATE
FORMUL      OSB    C11 H10 O5

RESIDUE   OSC     89
CONECT      N1     3 C2   C3   C4
CONECT      C2     4 N1   C5   C6   H2
CONECT      C3     4 N1   C7   C8   H3
CONECT      C4     3 N1   C9   O10
CONECT      C5     4 C2   C7   C11  H5
CONECT      C6     4 C2   C12  H61  H62
CONECT      C7     4 C3   C5   H71  H72
CONECT      C8     3 C3   N13  O14
CONECT      C9     4 C4   C15  N16  H9
CONECT      O10    1 C4
CONECT      C11    4 C5   C17 H111 H112
CONECT      C12    4 C6   C17  O18  H12
CONECT      N13    3 C8   C19  H13
CONECT      O14    1 C8
CONECT      C15    4 C9   C20 H151 H152
CONECT      N16    3 C9   C21  H16
CONECT      C17    4 C11  C12 H171 H172
CONECT      O18    2 C12  H18
CONECT      C19    4 N13  C22 H191 H192
CONECT      C20    3 C15  C23  C24
CONECT      C21    3 N16  C25  O26
CONECT      C22    4 C19  C27 H221 H222
CONECT      C23    3 C20  C28  H23
CONECT      C24    3 C20  C29  H24
CONECT      C25    4 C21  C30  O31  H25
CONECT      O26    1 C21
CONECT      C27    3 C22  C32  C33
CONECT      C28    3 C23  C34  H28
CONECT      C29    3 C24  C34  H29
CONECT      C30    4 C25  C35 H301 H302
CONECT      O31    2 C25  H31
CONECT      C32    4 C27  N36 H321 H322
CONECT      C33    3 C27  C37  H33
CONECT      C34    3 C28  C29  H34
CONECT      C35    3 C30  C38  C39
CONECT      N36    3 C32  C37  C40
CONECT      C37    4 C33  N36 H371 H372
CONECT      C38    3 C35  C41  H38
CONECT      C39    3 C35  C42  H39
CONECT      C40    3 N36  N43  N44
CONECT      C41    3 C38  C45  H41
CONECT      C42    3 C39  C45  H42
CONECT      N43    2 C40  H43
CONECT      N44    3 C40 H441 H442
CONECT      C45    3 C41  C42  H45
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 O18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 N43
CONECT     H441    1 N44
CONECT     H442    1 N44
CONECT      H45    1 C45
END   
HET    OSC             89
HETSYN     OSC OSCILLARIN, (2R,3AS,6R,7AS)-6-HYDROXY-1-{(2R)-2-[(2R)-2
HETSYN   2 OSC -HYDROXY-3-PHENYL-PROPIONYLAMINO]-3-PHENYL-PROPIONYL}-O
HETSYN   3 OSC CTAHYDORO-INDOLE-2-CARBOXYLIC ACID [2-(1-CARBAMIMIDOYL-
HETSYN   4 OSC 2,5-DIHYDRO-1H-PYRROL-3-YL)-ETHYL]-AMIDE
HETNAM     OSC (2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-DIHYDR
HETNAM   2 OSC O-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-HYDROXY-
HETNAM   3 OSC 3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-INDOLE-2-CA
HETNAM   4 OSC RBOXAMIDE
FORMUL      OSC    C34 H44 N6 O5

RESIDUE   OSE     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   S
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      S      4 OG   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S    H3S
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H3S    1 O3S
CONECT      HXT    1 OXT
END   
HET    OSE             18
HETNAM     OSE O-SULFO-L-SERINE
FORMUL      OSE    C3 H7 N1 O6 S1

RESIDUE   OSM      9
CONECT      O      1 S
CONECT      S      3 O    C    HS
CONECT      C      4 S    N    H1   H2
CONECT      N      3 C    HN1  HN2
CONECT      HS     1 S
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    OSM              9
HETNAM     OSM 1-(OXIDOSULFANYL)METHANAMINE
FORMUL      OSM    C1 H5 N1 O1 S1

RESIDUE   OSS     41
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   S12  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   S9   H81  H82
CONECT      S9     2 C8   C10
CONECT      C10    4 S9   N11 H101 H102
CONECT      N11    3 C10 HN11 HN12
CONECT      S12    2 C6   S13
CONECT      S13    2 S12  C14
CONECT      C14    4 S13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  HO6
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN11    1 N11
CONECT     HN12    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO6    1 O16
END   
HET    OSS             41
HETNAM     OSS 6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID
FORMUL      OSS    C11 H23 N1 O3 S3

RESIDUE   OST     40
CONECT      C5     4 O1   H51  H52  H53
CONECT      O1     2 C5   C1
CONECT      C1     3 O1   O3   C2
CONECT      O3     1 C1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   O2   H3
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   H41  H42  H43
CONECT      C6     3 C2   C11  C7
CONECT      C11    3 C6   C10  H11
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
END   
HET    OST             40
HETNAM     OST METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}AC
HETNAM   2 OST RYLATE
FORMUL      OST    C19 H18 O3

RESIDUE   OSU     68
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C2'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1' H1'1 H1'2
CONECT      C2'    4 O1   C1'  C3'  O2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O2'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1'  H1'
CONECT      O2'    2 C2'  C5'
CONECT      O3'    2 C3'  H6
CONECT      O4'    2 C4'  H7
CONECT      O6'    2 C6'  C1N
CONECT      C1N    3 O6'  C2N  O1N
CONECT      C2N    4 C1N  C3N H2N1 H2N2
CONECT      C3N    4 C2N  C4N H3N1 H3N2
CONECT      C4N    4 C3N  C5N H4N1 H4N2
CONECT      C5N    4 C4N  C6N H5N1 H5N2
CONECT      C6N    4 C5N  C7N H6N1 H6N2
CONECT      C7N    4 C6N  C8N H7N1 H7N2
CONECT      C8N    4 C7N H8N1 H8N2 H8N3
CONECT      O1N    1 C1N
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H1'    1 O1'
CONECT      H6     1 O3'
CONECT      H7     1 O4'
CONECT     H2N1    1 C2N
CONECT     H2N2    1 C2N
CONECT     H3N1    1 C3N
CONECT     H3N2    1 C3N
CONECT     H4N1    1 C4N
CONECT     H4N2    1 C4N
CONECT     H5N1    1 C5N
CONECT     H5N2    1 C5N
CONECT     H6N1    1 C6N
CONECT     H6N2    1 C6N
CONECT     H7N1    1 C7N
CONECT     H7N2    1 C7N
CONECT     H8N1    1 C8N
CONECT     H8N2    1 C8N
CONECT     H8N3    1 C8N
END   
HET    OSU             68
HETSYN     OSU N-OCTANOYL-B-D-FRUCTOFURANOSYL-A-D-GLUCOPYRANOSIDE, SUC
HETSYN   2 OSU ROSE MONOCAPROYLATE
HETNAM     OSU N-OCTANOYLSUCROSE
FORMUL      OSU    C20 H36 O12

RESIDUE   OTA     28
CONECT      N1     3 C2   C6   H1
CONECT      C2     4 N1   C3   H21 H22A
CONECT      C3     3 C2   C4   S13
CONECT      C4     3 C3   C5   C15
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      S13    2 C3   C14
CONECT      C14    3 S13  C15  N19
CONECT      C15    3 C4   C14  C16
CONECT      C16    3 C15  O17  O18
CONECT      O17    2 C16  H17
CONECT      O18    1 C16
CONECT      N19    3 C14  C20  H19
CONECT      C20    3 N19  C21  O24
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  H22
CONECT      O23    1 C21
CONECT      O24    1 C20
CONECT      H1     1 N1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H17    1 O17
CONECT      H19    1 N19
xxCONECT      H22    1 O22
END   
HET    OTA             28
HETNAM     OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDI
HETNAM   2 OTA NE-3-CARBOXYLIC ACID
FORMUL      OTA    C10 H10 N2 O5 S1

RESIDUE   OTB     18
CONECT      C      3 O1   O2   O
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      O      2 C    C'
CONECT      C'     4 O    C1   C2   C3
CONECT      C1     4 C'   H11  H12  H13
CONECT      C2     4 C'   H21  H22  H23
CONECT      C3     4 C'   H31  H32  H33
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    OTB             18
HETNAM     OTB TERTIARY-BUTOXYFORMIC ACID
FORMUL      OTB    C5 H10 O3

RESIDUE   OTD     19
CONECT      N1     3 C6   C2   HN1
CONECT      N3     3 C4   C2   HN3
CONECT      C4     3 N3   C5   C41
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 N1   C5   C61  H6
CONECT      O61    1 C61
CONECT      C61    3 C6   O61  O62
CONECT      O62    2 C61 HO62
CONECT      C41    3 C4   O42  O41
CONECT      O42    2 C41 HO42
CONECT      O41    1 C41
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT     HO62    1 O62
xxCONECT     HO42    1 O42
END   
HET    OTD             19
HETSYN     OTD HDDP
HETNAM     OTD 2-OXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4,6-DICARBOXYLIC ACI
HETNAM   2 OTD D
FORMUL      OTD    C6 H6 N2 O5

RESIDUE   OTE     55
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   O9   H81  H82
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  O21 H201 H202
CONECT      O21    2 C20  H21
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 O21
END   
HET    OTE             55
HETNAM     OTE 2-{2-[2-(2-OCTYLOXY-ETHOXY)-ETHOXYL]-ETHOXY}ETHANOL
FORMUL      OTE    C16 H34 O5

RESIDUE   OTG     40
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C8'  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  C8'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C1' H7'1 H7'2 H7'3
CONECT      C8'    3 N2   C2'  O8'
CONECT      O8'    1 C8'
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
END   
HET    OTG             40
HETNAM     OTG ORTHO-TOLUOYLGLUCOSAMINE
FORMUL      OTG    C14 H19 N1 O6

RESIDUE   OTP    117
CONECT      O7     2 P2   HO7
CONECT      P2     4 O7   O5   O6   O4
CONECT      O5     1 P2
CONECT      O6     2 P2   HO6
CONECT      O4     2 P2   P1
CONECT      P1     4 O4   O2   O3   O1
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      O1     2 P1   C40
CONECT      C40    4 O1   C39 H401 H402
CONECT      C39    3 C40  C37  H39
CONECT      C37    3 C39  C38  C36
CONECT      C38    4 C37 H381 H382 H383
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    3 C35  C32  H34
CONECT      C32    3 C34  C33  C31
CONECT      C33    4 C32 H331 H332 H333
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    3 C30  C27  H29
CONECT      C27    3 C29  C28  C26
CONECT      C28    4 C27 H281 H282 H283
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    3 C25  C22  H24
CONECT      C22    3 C24  C23  C21
CONECT      C23    4 C22 H231 H232 H233
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    3 C20  C17  H19
CONECT      C17    3 C19  C18  C16
CONECT      C18    4 C17 H181 H182 H183
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    3 C15  C12  H14
CONECT      C12    3 C14  C13  C11
CONECT      C13    4 C12 H131 H132 H133
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     3 C10  C7   H9
CONECT      C7     3 C9   C8   C6
CONECT      C8     4 C7   H81  H82  H83
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   C2   H4
CONECT      C2     3 C4   C3   C1
CONECT      C3     4 C2   H31  H32  H33
CONECT      C1     4 C2   H11  H12  H13
xxCONECT      HO7    1 O7
xxCONECT      HO6    1 O6
xxCONECT      HO3    1 O3
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H34    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H29    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H19    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    OTP            117
HETSYN     OTP OCTAPRENYL PYROPHOSPHATE
HETNAM     OTP (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAM
HETNAM   2 OTP ETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDR
HETNAM   3 OTP OGEN DIPHOSPHATE
FORMUL      OTP    C40 H68 O7 P2

RESIDUE   OTR     22
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   N8   H81  H82
CONECT      N8     3 C8  HN81 HN82
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    OTR             22
HETSYN     OTR R-OCTOPAMINE
HETNAM     OTR 4-(2R-AMINO-1-HYDROXYETHYL)PHENOL
FORMUL      OTR    C8 H11 N1 O2

RESIDUE   OTS     22
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   N8   H81  H82
CONECT      N8     3 C8  HN81 HN82
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    OTS             22
HETSYN     OTS S-OCTOPAMINE
HETNAM     OTS 4-(2S-AMINO-1-HYDROXYETHYL)PHENOL
FORMUL      OTS    C8 H11 N1 O2

RESIDUE   OUT      7
CONECT      N      3 C    HN1  HN2
CONECT      C      3 N    O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 O2
END   
HET    OUT              7
HETNAM     OUT CARBAMIC ACID
FORMUL      OUT    C1 H3 N1 O2

RESIDUE   OVA     47
CONECT      C5     4 C4   C6   H51  H52
CONECT      C4     3 C5   C3   O41
CONECT      C3     4 C4   C2   O31  H3
CONECT      C2     4 C3   C1   C21  O1
CONECT      C1     4 C2   C6   O11  C11
CONECT      C6     4 C5   C1   H61  H62
CONECT      O11    2 C1   H12
CONECT      C11    4 C1  H111 H112 H113
CONECT      C21    4 C2   C22  C2A  O2A
CONECT      C22    4 C21  C23  O2A  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C2B  C2C
CONECT      C2A    4 C21  HA1  HA2  HA3
CONECT      O2A    2 C21  C22
CONECT      C2B    4 C25  HB1  HB2  HB3
CONECT      C2C    4 C25  HC1  HC2  HC3
CONECT      O31    2 C3   C31
CONECT      C31    4 O31  H11 H12A  H13
CONECT      O41    1 C4
CONECT      O1     2 C2   HO1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H12    1 O11
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      HA1    1 C2A
CONECT      HA2    1 C2A
CONECT      HA3    1 C2A
CONECT      HB1    1 C2B
CONECT      HB2    1 C2B
CONECT      HB3    1 C2B
CONECT      HC1    1 C2C
CONECT      HC2    1 C2C
CONECT      HC3    1 C2C
CONECT      H11    1 C31
CONECT     H12A    1 C31
CONECT      H13    1 C31
CONECT      HO1    1 O1
END   
HET    OVA             47
HETSYN     OVA OVALICIN
HETNAM     OVA 3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHY
HETNAM   2 OVA L-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE
FORMUL      OVA    C16 H26 O5

RESIDUE    OX      1
END   
HET    OX               1
HETNAM     OX  BOUND OXYGEN
FORMUL      OX     O1

RESIDUE   OX1     38
CONECT      C1     3 C3   C4   H1
CONECT      C2     3 C5   C6   H4
CONECT      C3     3 C1   C6   C7
CONECT      C4     3 C1   C5   H2
CONECT      C5     3 C2   C4   H3
CONECT      C6     3 C2   C3   C8
CONECT      C7     4 C3   C9   O1   C11
CONECT      C8     4 C6   C10  O2   C14
CONECT      C9     4 C7   C17  H12  H13
CONECT      O1     2 C7   O2
CONECT      C10    4 C8   H5   H6   H7
CONECT      O2     2 C8   O1
CONECT      C11    3 C7   C13  C14
CONECT      C12    3 C15  C16  H9
CONECT      C13    3 C11  C16  H11
CONECT      C14    3 C8   C11  C15
CONECT      C15    3 C12  C14  H8
CONECT      C16    3 C12  C13  H10
CONECT      C17    4 C9   C18  H14  H15
CONECT      C18    3 C17  O3   O4
CONECT      O3     2 C18  H16
CONECT      O4     1 C18
CONECT      H1     1 C1
CONECT      H4     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H9     1 C12
CONECT      H11    1 C13
CONECT      H8     1 C15
CONECT      H10    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 O3
END   
HET    OX1             38
HETNAM     OX1 [2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE
FORMUL      OX1    C18 H16 O4

RESIDUE   OX2     31
CONECT      C1     4 C2   O5   C7   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     2 N2   C8
CONECT      N2     2 N1   C7
CONECT      C7     3 C1   N2   O7
CONECT      O7     2 C7   C8
CONECT      C8     3 N1   O7   C9
CONECT      C9     4 C8   H91  H92  H93
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    OX2             31
HETNAM     OX2 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-OXADIAZOLE
FORMUL      OX2    C9 H14 N2 O6

RESIDUE   OX3     35
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N8   H7
CONECT      N8     2 C7   O9
CONECT      O9     2 N8   C10
CONECT      C10    3 O9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    OX3             35
HETNAM     OX3 4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME
FORMUL      OX3    C14 H17 N1 O3

RESIDUE   OX4     35
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N8   H7
CONECT      N8     2 C7   O9
CONECT      O9     2 N8   C10
CONECT      C10    3 O9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    OX4             35
HETNAM     OX4 3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OX
HETNAM   2 OX4 IME
FORMUL      OX4    C14 H16 F1 N1 O3

RESIDUE   OX5     34
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N8   H7
CONECT      N8     2 C7   O9
CONECT      O9     2 N8   C10
CONECT      C10    3 O9   C8   O2
CONECT      C8     4 C10  C12  H81  H82
CONECT      C9     4 C12  H91  H92  H93
CONECT      C11    4 C12 H111 H112 H113
CONECT      C12    4 C8   C9   C11  C13
CONECT      C13    4 C12 H131 H132 H133
CONECT      O2     1 C10
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    OX5             34
HETNAM     OX5 4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME
FORMUL      OX5    C13 H17 N1 O3

RESIDUE   OXA      8
CONECT      O1     1 C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    OXA              8
HETNAM     OXA OXYDIMETHYLENE GROUP
FORMUL      OXA    C2 H5 O1

RESIDUE   OXC     16
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   N5   CG   H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N1   N5   O6
CONECT      O6     1 C6
CONECT      CG     3 C4   OD1  OD2
CONECT      OD1    2 CG   HD1
CONECT      OD2    1 CG
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      HD1    1 OD1
END   
HET    OXC             16
HETNAM     OXC OXONIC ACID
FORMUL      OXC    C4 H5 N3 O4

RESIDUE   OXD      8
CONECT      C1     3 C2   O3   O5
CONECT      C2     3 C1   O4   O6
CONECT      O3     1 C1
CONECT      O4     1 C2
CONECT      O5     2 C1   H5
CONECT      O6     2 C2   H6
CONECT      H5     1 O5
CONECT      H6     1 O6
END   
HET    OXD              8
HETNAM     OXD OXALIC ACID
FORMUL      OXD    C2 H2 O4

RESIDUE   OXE     18
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   C2'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C1  H1'1 H1'2 H1'3
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    OXE             18
HETNAM     OXE ORTHO-XYLENE
FORMUL      OXE    C8 H10

RESIDUE   OXG     15
CONECT      N9     2 C8   C4
CONECT      C8     3 N9   N7   O8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    OXG             15
HETNAM     OXG 8-OXOGUANINE
FORMUL      OXG    C5 H3 N5 O2

RESIDUE   OXI     30
CONECT      C1     3 O1   C3   O2
CONECT      O1     1 C1
CONECT      C3     3 C1   C2   C4
CONECT      C2     3 C3   N1   H2
CONECT      N1     3 C2   C9   C12
CONECT      C4     3 C3   O4   C10
CONECT      O4     1 C4
CONECT      C10    3 C4   C9   C5
CONECT      C9     3 N1   C10  C8
CONECT      C8     3 C9   C7   H8
CONECT      C5     3 C10  C6   H5
CONECT      C7     3 C8   C6   O7
CONECT      C6     3 C5   C7   O6
CONECT      O6     2 C6   C11
CONECT      O7     2 C7   C11
CONECT      C11    4 O6   O7  H111 H112
CONECT      C12    4 N1   C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      O2     2 C1   HO2
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HO2    1 O2
END   
HET    OXI             30
HETNAM     OXI OXOLINIC ACID
FORMUL      OXI    C13 H11 N1 O5

RESIDUE   OXK     89
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    2 P1   H11
CONECT      O12    1 P1
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    2 P2   H21
CONECT      O22    1 P2
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7  HP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CM1
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    2 P3   H31
CONECT      O32    1 P3
CONECT      O33    2 P3   H33
CONECT      CM1    3 S    OM2  CM2
CONECT      OM2    1 CM1
CONECT      OM3    2 CM2  HM3
CONECT      OM4    1 CM2
CONECT      CM2    3 CM1  OM3  OM4
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H11    1 O11
xxCONECT      H21    1 O21
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H31    1 O31
xxCONECT      H33    1 O33
xxCONECT      HM3    1 OM3
END   
HET    OXK             89
HETNAM     OXK OXALYL-COENZYME A
FORMUL      OXK    C23 H36 N7 O19 P3 S1

RESIDUE   OXL      6
CONECT      C1     3 C2   O1   O3
CONECT      C2     3 C1   O2   O4
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     1 C1
CONECT      O4     1 C2
END   
HET    OXL              6
HETNAM     OXL OXALATE ION
FORMUL      OXL    C2 O4 2-

RESIDUE   OXM      9
CONECT      C1     3 N1   O1   C2
CONECT      N1     3 C1   HN1  HN2
CONECT      O1     1 C1
CONECT      C2     3 C1   O2   O3
CONECT      O2     1 C2
CONECT      O3     2 C2   HO3
CONECT      HN1    1 N1
CONECT      HN2    1 N1
CONECT      HO3    1 O3
END   
HET    OXM              9
HETNAM     OXM OXAMIC ACID
FORMUL      OXM    C2 H3 N1 O3

RESIDUE   OXN    107
CONECT      C5     4 C1   C6   H51  H52
CONECT      C1     4 C5   C3   C4   C2
CONECT      C3     4 C1   H31  H32  H33
CONECT      C4     4 C1   H41  H42  H43
CONECT      C2     4 C1   H21  H22  H23
CONECT      C6     4 C5   C9   C8   C7
CONECT      C9     3 C6   C10  C14
CONECT      C8     4 C6   H81  H82  H83
CONECT      C7     4 C6   H71  H72  H73
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O15    2 C12  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  O21 H201 H202
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22  O24 H231 H232
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25  O27 H261 H262
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  O30 H291 H292
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32 H311 H312
CONECT      C32    4 C31  O33 H321 H322
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  C35 H341 H342
CONECT      C35    4 C34  O36 H351 H352
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    4 C37  O39 H381 H382
CONECT      O39    2 C38  C40
CONECT      C40    4 O39  C41 H401 H402
CONECT      C41    4 C40  O42 H411 H412
CONECT      O42    2 C41  C43
CONECT      C43    4 O42  C44 H431 H432
CONECT      C44    4 C43  O45 H441 H442
CONECT      O45    2 C44  H45
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H45    1 O45
END   
HET    OXN            107
HETSYN     OXN ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROX
HETSYN   2 OXN YPOLY(OXY-1,2-ETHANEDIYL); TRITON X-100
HETNAM     OXN OXTOXYNOL-10
FORMUL      OXN    C34 H62 O11

RESIDUE   OXO      1
END   
HET    OXO              1
HETNAM     OXO OXO GROUP
FORMUL      OXO    O1

RESIDUE   OXP     14
CONECT      C2     3 C3   O3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C5     4 C4   H51  H52  H53
CONECT      O3     1 C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C4     3 C3   C5   H4
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HO2    1 O2
CONECT      H4     1 C4
END   
HET    OXP             14
HETNAM     OXP 2-OXO-3-PENTENOIC ACID
FORMUL      OXP    C5 H6 O3

RESIDUE   OXQ     11
CONECT      O9     2 C6   HO9
CONECT      C6     3 O9   O8   C2
CONECT      O8     1 C6
CONECT      C2     3 C6   C1   N3
CONECT      C1     3 C2   O7   N5
CONECT      O7     2 C1   HO7
CONECT      N3     2 C2   O4
CONECT      O4     2 N3   N5
CONECT      N5     2 C1   O4
CONECT      HO9    1 O9
CONECT      HO7    1 O7
END   
HET    OXQ             11
HETNAM     OXQ 4-HYDROXY-1,2,5-OXADIAZOLE-3-CARBOXYLIC ACID
FORMUL      OXQ    C3 H2 N2 O4

RESIDUE   OXR     50
CONECT      O2     1 C4
CONECT      C4     3 O2   C3   C5
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   C17  C16  C6
CONECT      C17    4 C1  H171 H172 H173
CONECT      C16    4 C1  H161 H162 H163
CONECT      C5     3 C4   C18  C6
CONECT      C18    4 C5  H181 H182 H183
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C19  C10
CONECT      C19    4 C9  H191 H192 H193
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C20  C14
CONECT      C20    4 C13 H201 H202 H203
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  O1  H151 H152
CONECT      O1     2 C15  HO1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO1    1 O1
END   
HET    OXR             50
HETNAM     OXR 4-OXORETINOL
FORMUL      OXR    C20 H28 O2

RESIDUE   OXS     19
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   C5   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O3   O4
CONECT      C5     3 C2   C6   O5
CONECT      C6     3 C5   O6   O7
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C4
CONECT      O4     2 C4   HO4
CONECT      O5     1 C5
CONECT      O6     1 C6
CONECT      O7     2 C6   HO7
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO7    1 O7
END   
HET    OXS             19
HETNAM     OXS 2-OXALOSUCCINIC ACID
FORMUL      OXS    C6 H6 O7

RESIDUE   OXT    131
CONECT      O71    1 P3'
CONECT      P3'    4 O71  O81  O91  O3'
CONECT      O81    2 P3'  H81
CONECT      O91    2 P3'  H91
CONECT      O3'    2 P3'  C3'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C1'    4 C2'  N92  O4'  H1'
CONECT      N92    3 C1'  C77  C82
CONECT      C77    3 N92  N32  C52
CONECT      N32    2 C77  C22
CONECT      C22    3 N32  N12  H22
CONECT      N12    2 C22  C62
CONECT      C62    3 N12  N62  C52
CONECT      N62    3 C62 H621 H622
CONECT      C52    3 C77  C62  N72
CONECT      N72    2 C52  C82
CONECT      C82    3 N92  N72  H82
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P13
CONECT      P13    4 O5'  O13  O23  O33
CONECT      O13    2 P13  H13
CONECT      O23    1 P13
CONECT      O33    2 P13  P23
CONECT      P23    4 O33  O43  O53  O63
CONECT      O43    2 P23  H43
CONECT      O53    1 P23
CONECT      O63    2 P23  C32
CONECT      C32    4 O63  C31 H321 H322
CONECT      C31    4 C32  C33  C34  C30
CONECT      C33    4 C31 H331 H332 H333
CONECT      C34    4 C31 H341 H342 H343
CONECT      C30    4 C31  O30  C94  H30
CONECT      O30    2 C30  HB
CONECT      C94    3 C30  O94  N84
CONECT      O94    1 C94
CONECT      N84    3 C94  C74  H84
CONECT      C74    4 N84  C64 H741 H742
CONECT      C64    4 C74  C54 H641 H642
CONECT      C54    3 C64  O54  N44
CONECT      O54    1 C54
CONECT      N44    3 C54  C35  H44
CONECT      C35    4 N44  C25 H351 H352
CONECT      C25    4 C35  S15 H251 H252
CONECT      S15    2 C25  C40
CONECT      C40    4 S15  O41  C42  H40
CONECT      O41    2 C40  H41
CONECT      C42    3 C40  N43  S16
CONECT      N43    3 C42  C71  C47
CONECT      C71    4 N43  C51 H711 H712
CONECT      C51    3 C71  C41  C61
CONECT      C41    3 C51  N41  N31
CONECT      N41    3 C41 H411 H412
CONECT      N31    2 C41  C21
CONECT      C21    3 N31  CM2  N11
CONECT      CM2    4 C21 HM21 HM22 HM23
CONECT      N11    2 C21  C61
CONECT      C61    3 C51  N11  H61
CONECT      C47    3 N43  CM4  C56
CONECT      CM4    4 C47 HM41 HM42 HM43
CONECT      S16    2 C42  C56
CONECT      C56    3 C47  S16  C66
CONECT      C66    4 C56  C76 H661 H662
CONECT      C76    4 C66  O76 H761 H762
CONECT      O76    2 C76  PA
CONECT      PA     4 O76  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
xxCONECT      H81    1 O81
xxCONECT      H91    1 O91
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      HA     1 O2'
CONECT      H1'    1 C1'
CONECT      H82    1 C82
CONECT      H22    1 C22
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H13    1 O13
xxCONECT      H43    1 O43
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H30    1 C30
CONECT      HB     1 O30
CONECT      H84    1 N84
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT      H44    1 N44
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H40    1 C40
CONECT      H41    1 O41
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT      H61    1 C61
CONECT     H411    1 N41
CONECT     H412    1 N41
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H761    1 C76
CONECT     H762    1 C76
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
END   
HET    OXT            131
HETNAM     OXT 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1R,11R,1
HETNAM   2 OXT 5S,17R)-19-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-H
HETNAM   3 OXT YDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-1,11,15,17
HETNAM   4 OXT -TETRAHYDROXY-12,12-DIMETHYL-15,17-DIOXIDO-6,10-DIOXO-1
HETNAM   5 OXT 4,16,18-TRIOXA-2-THIA-5,9-DIAZA-15,17-DIPHOSPHANONADEC-
HETNAM   6 OXT 1-YL}-5-(2-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ET
HETNAM   7 OXT HYL)-4-METHYL-1,3-THIAZOL-3-IUM 
FORMUL      OXT    C34 H55 N11 O24 P5 S2 1+

RESIDUE   OXX     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD2  OD1
CONECT      OD2    1 CG
CONECT      OD1    2 CG   C2
CONECT      C2     3 OD1  O3   C1
CONECT      O3     1 C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HO4
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO4    1 OXT
END   
HET    OXX             20
HETNAM     OXX OXALYL-ASPARTYL ANHYDRIDE
FORMUL      OXX    C6 H6 N1 O7 1-

RESIDUE   OXY      2
CONECT      O1     1 O2
CONECT      O2     1 O1
END   
HET    OXY              2
HETNAM     OXY OXYGEN MOLECULE
FORMUL      OXY    O2

RESIDUE   OXZ     21
CONECT      C6     4 C5   O6  H1C1 H1C2
CONECT      C5     4 C6   C4   O5   H2
CONECT      C4     4 C5   C3   O4   H3
CONECT      C3     4 C4   C2   O3   H4
CONECT      C2     4 C3   N1  H5C1 H5C2
CONECT      O6     2 C6   HA
CONECT      O5     2 C5   N1
CONECT      O4     2 C4   HB
CONECT      O3     2 C3   HC
CONECT      N1     3 C2   O5   H1
CONECT     H1C1    1 C6
CONECT     H1C2    1 C6
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT     H5C1    1 C2
CONECT     H5C2    1 C2
CONECT      HA     1 O6
CONECT      HB     1 O4
CONECT      HC     1 O3
CONECT      H1     1 N1
END   
HET    OXZ             21
HETNAM     OXZ TETRAHYDROOXAZINE
FORMUL      OXZ    C5 H11 N1 O4

RESIDUE    P      44
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C6A  H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C6A    4 N2   C7A H6A1 H6A2
CONECT      C7A    4 C6A  C8A H7A1 H7A2
CONECT      C8A    4 N1   C7A H8A1 H8A2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 N2
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
END   
HET    P               44
HETNAM     P   2'-DEOXY-N1,N2-PROPANO GUANOSINE MONOPHOSPHATE
FORMUL      P      C13 H18 N5 O7 P1

RESIDUE   P01     52
CONECT      CL1    1 C5A
CONECT      C5A    3 CL1  C6A  C4A
CONECT      C6A    3 C5A  C1A  H6A
CONECT      C1A    3 C6A  C2A  N6
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C5A  C3A  H4A
CONECT      N6     3 C1A  C6   HN6
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C4     3 C5   N9   N3
CONECT      N9     3 C4   C10  C8
CONECT      C10    4 N9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C8     3 N7   N9   H8
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N21
CONECT      N1     2 C6   C2
CONECT      N21    3 C2   C22  H21
CONECT      C22    4 N21  C25  C23  H22
CONECT      C25    4 C22  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C23    4 C22  O24 H231 H232
CONECT      O24    2 C23  H24
CONECT      H6A    1 C6A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      HN6    1 N6
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H8     1 C8
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
END   
HET    P01             52
HETSYN     P01 PURVALANOL A
HETNAM     P01 2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL
HETNAM   2 P01 }AMINO)-3-METHYLBUTAN-1-OL
FORMUL      P01    C19 H25 Cl1 N6 O1

RESIDUE   P0E    122
CONECT      O1     2 C2   C11
CONECT      C2     4 O1   C3   C4   H2
CONECT      C3     4 C2   O5  H31A H32A
CONECT      C4     4 C2   O6   H41  H42
CONECT      O5     2 C3   C13
CONECT      O6     2 C4   P8
CONECT      O7     1 P8
CONECT      P8     4 O6   O7   O9   O10
CONECT      O9     2 P8   HO9
CONECT      O10    2 P8   C47
CONECT      C11    3 O1   O12  C15
CONECT      O12    1 C11
CONECT      C13    3 O5   O14  C24
CONECT      O14    1 C13
CONECT      C15    4 C11  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C34  H23
CONECT      C24    4 C13  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    4 C32  C35 H331 H332
CONECT      C34    4 C23  C42 H341 H342
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40 H411 H412 H413
CONECT      C42    4 C34  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45 H461 H462 H463
CONECT      C47    4 O10  C48 H471 H472
CONECT      C48    4 C47  O49 H481 H482
CONECT      O49    2 C48  H49
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT      HO9    1 O9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT      H49    1 O49
END   
HET    P0E            122
HETSYN     P0E (2S)-2-[(9E)-HEXADEC-9-ENOYLOXY]-3-{[HYDROXY(2-HYDROXYE
HETSYN   2 P0E THOXY)PHOSPHORYL]OXY}PROPYL (9E)-OCTADEC-9-ENOATE
HETNAM     P0E PHOSPHATIDYL ETHANOL
FORMUL      P0E    C39 H73 O9 P1

RESIDUE   P0P     29
CONECT      O3     2 C3   HO3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 O3   C2   C4
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   O4A  O4B  H4A
CONECT      O4A    2 C4A  H1
CONECT      O4B    2 C4A  H4B
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      HO3    1 O3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H4A    1 C4A
CONECT      H1     1 O4A
CONECT      H4B    1 O4B
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    P0P             29
HETNAM     P0P [4-(DIHYDROXYMETHYL)-5-HYDROXY-6-METHYLPYRIDIN-3-YL]MET
HETNAM   2 P0P HYL DIHYDROGEN PHOSPHATE
FORMUL      P0P    C8 H12 N1 O7 P1

RESIDUE   P10     64
CONECT      C12    3 C2   O13  C14
CONECT      C2     4 C12  O1  H021 H022
CONECT      O1     2 C2   H01
CONECT      O13    1 C12
CONECT      C14    4 C12  C15  N23  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N23    3 C14  C24  H23
CONECT      C24    3 N23  O25  C26
CONECT      O25    1 C24
CONECT      C26    4 C24  C27  N34  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      N34    3 C26  C35  H34
CONECT      C35    3 N34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  C38
CONECT      C38    4 O37  C39 H381 H382
CONECT      C39    3 C38  C40  C44
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  N43  H42
CONECT      N43    2 C42  C44
CONECT      C44    3 C39  N43  H44
CONECT     H021    1 C2
CONECT     H022    1 C2
CONECT      H01    1 O1
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 N23
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 N34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H44    1 C44
END   
HET    P10             64
HETNAM     P10 [1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENY
HETNAM   2 P10 L-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER
FORMUL      P10    C27 H29 N3 O5

RESIDUE   P11    122
CONECT      C2     3 N3   N2   C1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   N2   H5
CONECT      N2     3 C2   C5   C3
CONECT      C3     4 N2   H31 H32A  H33
CONECT      C1     3 C2   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C9   HN1
CONECT      C7     3 C8   N5   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 C9   N5   H10
CONECT      N5     3 C7   C10  C11
CONECT      C11    4 N5  H111 H112 H113
CONECT      C6     3 C7   O2   N4
CONECT      O2     1 C6
CONECT      N4     3 C6   C13  HN4
CONECT      C13    4 N4   C14 H131 H132
CONECT      C14    4 C13  C12 H141 H142
CONECT      C12    3 C14  O3   N6
CONECT      O3     1 C12
CONECT      N6     3 C12  C18  HN6
CONECT      C16    3 N9   N8   C15
CONECT      N9     2 C16  C18
CONECT      C18    3 N6   N9   C19
CONECT      C19    3 C18  N8   H19
CONECT      N8     3 C16  C19  C17
CONECT      C17    4 N8  H171 H172 H173
CONECT      C15    3 C16  O4   N7
CONECT      O4     1 C15
CONECT      N7     3 C15  C21  HN7
CONECT      C21    4 N7   C22 H211 H212
CONECT      C22    4 C21  C20 H221 H222
CONECT      C20    3 C22  O5   N10
CONECT      O5     1 C20
CONECT      N10    3 C20  C26 H10N
CONECT      C24    3 N13  N12  C23
CONECT      N13    2 C24  C26
CONECT      C26    3 N10  N13  C27
CONECT      C27    3 C26  N12  H27
CONECT      N12    3 C24  C27  C25
CONECT      C25    4 N12 H251 H252 H253
CONECT      C23    3 C24  O6   N11
CONECT      O6     1 C23
CONECT      N11    3 C23  C31 H11N
CONECT      C29    3 C30  N15  C28
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 N11  C30  C32
CONECT      C32    3 C31  N15  H32
CONECT      N15    3 C29  C32  C33
CONECT      C33    4 N15 H331 H332 H333
CONECT      C28    3 C29  O7   N14
CONECT      O7     1 C28
CONECT      N14    3 C28  C35 H14N
CONECT      C35    4 N14  C36 H351 H352
CONECT      C36    4 C35  C34 H361 H362
CONECT      C34    3 C36  O8   N16
CONECT      O8     1 C34
CONECT      N16    3 C34  C37 H16N
CONECT      C37    4 N16  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  N17 H391 H392
CONECT      N17    4 C39  C40  C41 H17N
CONECT      C40    4 N17 H401 H402 H403
CONECT      C41    4 N17 H411 H412 H413
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN4    1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN6    1 N6
CONECT      H19    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      HN7    1 N7
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H10N    1 N10
CONECT      H27    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H11N    1 N11
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H14N    1 N14
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H16N    1 N16
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H17N    1 N17
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    P11            122
HETNAM     P11 IMIDAZOLE-PYRROLE-BETA ALANINE-IMIDAZOLE-BETA ALANINE-I
HETNAM   2 P11 MIDAZOLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE
FORMUL      P11    C41 H56 N17 O8 1+

RESIDUE   P12     52
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   OA1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   CA
CONECT      C1     3 C2   C6   OA
CONECT      C6     3 C5   C1   H6
CONECT      OA     2 C1   CB
CONECT      CB     4 OA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     4 CD   HE1  HE2  HE3
CONECT      CG1    4 CD1  NB  HG11 HG12
CONECT      CD1    4 CG1  NE1 HD11 HD12
CONECT      NE1    3 CD1  CD2  CZ
CONECT      CD2    4 NE1  CG2 HD21 HD22
CONECT      CG2    4 CD2  NB  HG21 HG22
CONECT      NB     4 CG1  CG2  CA   HB
CONECT      CA     4 C2   NB   HA1  HA2
CONECT      CZ     3 NE1  NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      OA1    2 C4   CB1
CONECT      CB1    4 OA1 HB11 HB12  HB3
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 NE
CONECT      HE2    1 NE
CONECT      HE3    1 NE
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HB     1 NB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HB3    1 CB1
END   
HET    P12             52
HETSYN     P12 RBT205 INHIBITOR
HETNAM     P12 4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-METHOX
HETNAM   2 P12 YBENZYL]PIPERAZIN-1-IUM
FORMUL      P12    C16 H29 N5 O2 2+

RESIDUE   P13     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C51
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CA1
CONECT      C5     3 C4   C6   O
CONECT      C6     3 C1   C5   H6
CONECT      N      3 CB  HN1A  HN2
CONECT      CB     4 N    CA   HB1  HB2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      4 CA   O    HC1  HC2
CONECT      O      2 C5   C
CONECT      CA1    4 C4   NB  HA11 HA12
CONECT      NB     3 CA1  CG  HB11
CONECT      CG     4 NB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CH1  CH2
CONECT      CH1    4 NE   CI1 HH11 HH12
CONECT      CI1    4 CH1  NJ  HI11 HI12
CONECT      NJ     3 CI1  CI2  HJ1
CONECT      CI2    4 NJ   CH2 HI21 HI22
CONECT      CH2    4 NE   CI2 HH21 HH22
CONECT      N1     3 C21  C81  HN1
CONECT      C21    3 N1   C31  H2
CONECT      C31    3 C21  C91  H31
CONECT      C41    3 C51  C91  H4
CONECT      C51    3 C2   C41  C61
CONECT      C61    3 C51  C71  H61
CONECT      C71    3 C61  C81  H7
CONECT      C81    3 N1   C71  C91
CONECT      C91    3 C31  C41  C81
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 NB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HI11    1 CI1
CONECT     HI12    1 CI1
CONECT      HJ1    1 NJ
CONECT     HI21    1 CI2
CONECT     HI22    1 CI2
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT      HN1    1 N1
CONECT      H2     1 C21
CONECT      H31    1 C31
CONECT      H4     1 C41
CONECT      H61    1 C61
CONECT      H7     1 C71
END   
HET    P13             63
HETSYN     P13 RBT550 INHIBITOR
HETNAM     P13 N-[2-(3-AMINOPROPOXY)-5-(1H-INDOL-5-YL)BENZYL]-N-(2-PIP
HETNAM   2 P13 ERAZIN-1-YLETHYL)AMINE
FORMUL      P13    C24 H33 N5 O1

RESIDUE   P14     56
CONECT      C1     3 C2   C6   OA
CONECT      C2     3 C1   C3   CA
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      OA     2 C1   CB
CONECT      CB     4 OA   CG   HB1  HB2
CONECT      CG     4 CB   ND   HG1  HG2
CONECT      ND     3 CG   CE   HD
CONECT      CE     3 ND   NZ1  NZ2
CONECT      NZ1    3 CE  HZ11 HZ12
CONECT      NZ2    3 CE  HZ21 HZ22
CONECT      CA     4 C2   NB   HA1  HA2
CONECT      NB     3 CA   CG1 HB11
CONECT      CG1    4 NB   CD  HG11 HG12
CONECT      CD     4 CG1  CE1  HD1  HD2
CONECT      CE1    4 CD   CZ   HE1  HE2
CONECT      CZ     4 CE1  NH   HZ1  HZ2
CONECT      NH     3 CZ   CI   HH
CONECT      CI     3 NH   NJ1  NJ2
CONECT      NJ1    3 CI  HJ11 HJ12
CONECT      NJ2    3 CI  HJ21 HJ22
CONECT      O1     2 C4   C11
CONECT      C11    4 O1   H11  H12  H13
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD     1 ND
CONECT     HZ11    1 NZ1
CONECT     HZ12    1 NZ1
CONECT     HZ21    1 NZ2
CONECT     HZ22    1 NZ2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HB11    1 NB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE1
CONECT      HE2    1 CE1
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      HH     1 NH
CONECT     HJ11    1 NJ1
CONECT     HJ12    1 NJ1
CONECT     HJ21    1 NJ2
CONECT     HJ22    1 NJ2
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
END   
HET    P14             56
HETSYN     P14 RBT203 INHIBITOR
HETNAM     P14 N-[2-(2-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]MET
HETNAM   2 P14 HYL}-4-METHOXYPHENOXY)ETHYL]GUANIDINE
FORMUL      P14    C16 H31 N7 O2 2+

RESIDUE   P15     48
CONECT      C13    4 O6  H131 H132 H133
CONECT      O6     2 C13  C12
CONECT      C12    4 O6   C11 H121 H122
CONECT      C11    4 C12  O5  H111 H112
CONECT      O5     2 C11  C10
CONECT      C10    4 O5   C9  H101 H102
CONECT      C9     4 C10  O4   H91  H92
CONECT      O4     2 C9   C8
CONECT      C8     4 O4   C7   H81  H82
CONECT      C7     4 C8   O3   H71  H72
CONECT      O3     2 C7   C6
CONECT      C6     4 O3   C5   H61  H62
CONECT      C5     4 C6   O2   H51  H52
CONECT      O2     2 C5   C4
CONECT      C4     4 O2   C3   H41  H42
CONECT      C3     4 C4   O1   H31  H32
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H21  H22
CONECT      C1     4 C2   OXT  H11  H12
CONECT      OXT    2 C1  HOXT
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HOXT    1 OXT
END   
HET    P15             48
HETNAM     P15 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL
FORMUL      P15    C13 H28 O7

RESIDUE   P16     45
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N9   C8
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N11  N15
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C12  C16  C14
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  O21  N19
CONECT      O21    1 C18
CONECT      N19    3 C18  C14  C20
CONECT      C14    3 C13  N19  N15
CONECT      N15    2 C10  C14
CONECT      C20    4 N19 H201 H202 H203
CONECT      C22    3 C17  C27  C23
CONECT      C27    3 C22 CL28  C26
CONECT     CL28    1 C27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24 CL29
CONECT     CL29    1 C23
CONECT      C8     3 C3   C7   H8
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H8     1 C8
END   
HET    P16             45
HETSYN     P16 PD166326
HETNAM     P16 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMIN
HETNAM   2 P16 O}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
FORMUL      P16    C21 H16 Cl2 N4 O2

RESIDUE   P17     45
CONECT      S2     2 C3   C1
CONECT      C3     3 S2   C8   C4
CONECT      C8     3 C3   C7   H10
CONECT      C7     3 C8   N9   C6
CONECT      N9     3 C7   C10  H1
CONECT      C10    3 N9   N15  N11
CONECT      N15    2 C10  C14
CONECT      C14    3 N15  N19  C13
CONECT      N19    3 C14  C20  C18
CONECT      C20    4 N19  H4   H5   H6
CONECT      C18    3 N19  O21  C17
CONECT      O21    1 C18
CONECT      C17    3 C18  C22  C16
CONECT      C22    3 C17  C27  C23
CONECT      C27    3 C22  C26  CL2
CONECT      CL1    1 C23
CONECT      C26    3 C27  C25  H7
CONECT      C25    3 C26  C24  H8
CONECT      C24    3 C25  C23  H9
CONECT      C23    3 C22  CL1  C24
CONECT      CL2    1 C27
CONECT      C16    3 C17  C13  H3
CONECT      C13    3 C14  C16  C12
CONECT      C12    3 C13  N11  H2
CONECT      N11    2 C10  C12
CONECT      C6     3 C7   C5   H16
CONECT      C5     3 C6   C4   H15
CONECT      C4     3 C3   C5   H14
CONECT      C1     4 S2   H11  H12  H13
CONECT      H10    1 C8
CONECT      H1     1 N9
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C26
CONECT      H8     1 C25
CONECT      H9     1 C24
CONECT      H3     1 C16
CONECT      H2     1 C12
CONECT      H16    1 C6
CONECT      H15    1 C5
CONECT      H14    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    P17             45
HETSYN     P17 PD173955
HETNAM     P17 6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PH
HETNAM   2 P17 ENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE
FORMUL      P17    C21 H16 Cl2 N4 O1 S1

RESIDUE   P1A     77
CONECT      C5     4 C10  C4   C6   H5
CONECT      C10    4 C5   C1   C9   C19
CONECT      C1     4 C10  C2   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C5   C3   H41  H42
CONECT      C9     4 C10  C11  C8   H9
CONECT      C19    4 C10 H191 H192 H193
CONECT      C11    4 C9   C12 H111 H112
CONECT      C8     3 C9   C14  C7
CONECT      C12    4 C11  C13 H121 H122
CONECT      C14    4 C8   C13  O14  C15
CONECT      C13    4 C12  C14  C18  C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C17    4 C13  C20  C16  H17
CONECT      O14    2 C14  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C20    4 C17  C22  O20  C21
CONECT      C16    4 C17  C15 H161 H162
CONECT      C22    4 C20  O22  C23  H22
CONECT      O20    2 C20  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C6     3 C5   C7   O6
CONECT      C7     3 C8   C6   H7
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      O22    2 C22  H1
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O6     1 C6
CONECT      H5     1 C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H9     1 C9
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H17    1 C17
CONECT      H14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H22    1 C22
CONECT      H20    1 O20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H7     1 C7
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      H1     1 O22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    P1A             77
HETSYN     P1A PONASTERONE A, 25-DEOXYECDYSTERONE, 25-DEOXY-20-HYDROXY
HETSYN   2 P1A ECDYSONE,
HETNAM     P1A 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE
FORMUL      P1A    C27 H44 O6

RESIDUE   P1C     43
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  N29  S    H16
CONECT      O18    1 C13
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      N29    3 C13  C16  C30
CONECT      C30    3 N29  C31  C32
CONECT      C31    3 C30  O42  O43
CONECT      C32    3 C30  C33  C37
CONECT      C33    4 C32 H331 H332 H333
CONECT      C37    4 C32  S   H371 H372
CONECT      O42    2 C31 H421
CONECT      O43    1 C31
CONECT      S      2 C16  C37
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H16    1 C16
CONECT      H20    1 O20
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
xxCONECT     H421    1 O42
END   
HET    P1C             43
HETNAM     P1C DEACETOXYCEPHALOSPORIN-C
FORMUL      P1C    C14 H19 N3 O6 S1

RESIDUE   P1D     41
CONECT      O3     2 P    HO3
CONECT      P      4 O3   O4   O2   C1P
CONECT      O4     2 P    HO4
CONECT      O2     1 P
CONECT      C1P    4 P    C1  H1P1 H1P2
CONECT      C1     4 C1P  O3'  O2'  H1
CONECT      O3'    2 C1   C3'
CONECT      O2'    2 C1   C2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  C9   H1'
CONECT      C9     3 C1'  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H1     1 C1
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      H2     1 C2
CONECT      HN1    1 N1
END   
HET    P1D             41
HETSYN     P1D 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE
HETNAM     P1D ((2S,3AS,4R,6S)-4-(HYDROXYMETHYL)-6-(4-OXO-4,5-DIHYDRO-
HETNAM   2 P1D 3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-TETRAHYDROFURO[3,4-D][
HETNAM   3 P1D 1,3]DIOXOL-2-YL)METHYLPHOSPHONIC ACID
FORMUL      P1D    C13 H16 N3 O8 P1

RESIDUE   P1G     42
CONECT      O3     2 P    HO3
CONECT      P      4 O3   O4   O2   C1P
CONECT      O4     2 P    HO4
CONECT      O2     1 P
CONECT      C1P    4 P    C1  H1P1 H1P2
CONECT      C1     4 C1P  O3'  O2'  H1
CONECT      O3'    2 C1   C3'
CONECT      O2'    2 C1   C2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H1     1 C1
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
END   
HET    P1G             42
HETSYN     P1G GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE
HETNAM     P1G ((2R,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)
HETNAM   2 P1G -6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-Y
HETNAM   3 P1G L)METHYLPHOSPHONIC ACID
FORMUL      P1G    C12 H16 N5 O8 P1

RESIDUE   P1H     93
CONECT      O9     1 P2
CONECT      P2     4 O9   O8   O7   O10
CONECT      O8     2 P2   HO8
CONECT      O7     2 P2   P1
CONECT      P1     4 O7   O2   O3   O1
CONECT      O2     1 P1
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H11 H12A
CONECT      C2     4 C1   C3   O4   H2
CONECT      C3     4 C2   O5   C4   H3
CONECT      O5     2 C3   HO5
CONECT      C4     4 C3   O6   C5   H4
CONECT      O6     2 C4   HO6
CONECT      C5     4 C4   N1   O4   H5
CONECT      N1     3 C5   C10  C6
CONECT      C10    3 N1   N5   C7
CONECT      N5     2 C10  C9
CONECT      C9     3 N5   N4   H9
CONECT      N4     2 C9   C8
CONECT      C8     3 N4   N3   C7
CONECT      N3     3 C8  HN31 HN32
CONECT      C7     3 C10  C8   N2
CONECT      N2     2 C7   C6
CONECT      C6     3 N1   N2   H61
CONECT      O4     2 C2   C5
CONECT      O1     2 P1   HO1
CONECT      O10    2 P2   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  C13  O11  H12
CONECT      C13    4 C12  O12  C14  H13
CONECT      O12    2 C13 HO12
CONECT      C14    4 C13  O13  C15  H14
CONECT      O13    2 C14 HO13
CONECT      C15    4 C14  O11  N6   H15
CONECT      O11    2 C12  C15
CONECT      N6     3 C15  C21  C16
CONECT      C21    3 N6   C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    4 C20  C17  C22  H19
CONECT      C17    3 C19  C18  C16
CONECT      C18    3 C17  N7   O14
CONECT      N7     3 C18 HN71 HN72
CONECT      O14    1 C18
CONECT      C16    3 N6   C17 H161
CONECT      C22    3 C19  O15  C25
CONECT      O15    1 C22
CONECT      C25    3 C22  C24  C26
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  N8  H231
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  N8   C29
CONECT      N8     2 C23  C27
CONECT      C29    4 C27  C28 H291 H292
CONECT      C28    4 C29  C30 H281 H282
CONECT      C30    4 C28 H301 H302 H303
xxCONECT      HO8    1 O8
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H61    1 C6
xxCONECT      HO1    1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO12    1 O12
CONECT      H14    1 C14
CONECT     HO13    1 O13
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     H161    1 C16
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H261    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    P1H             93
HETSYN     P1H 2-PROPYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLE
HETSYN   2 P1H OTIDE
HETNAM     P1H {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-PROPYLISO
HETNAM   2 P1H NICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFUR
HETNAM   3 P1H AN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)
HETNAM   4 P1H -3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DI
HETNAM   5 P1H PHOSPHATE
FORMUL      P1H    C30 H38 N8 O15 P2

RESIDUE   P1L     61
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C7
CONECT      C7     3 SG   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C      3 O    CA   OXT
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HXT    1 OXT
END   
HET    P1L             61
HETSYN     P1L N-(PHOSPHONACETYL)-L-ASPARTIC ACID
HETNAM     P1L S-PALMITOYL-L-CYSTEINE
FORMUL      P1L    C19 H37 N1 O3 S1

RESIDUE   P1O     95
CONECT      O1     2 P1   H1P
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      N1     4 C2   C3   C4   C5
CONECT      C3     4 N1   H5   H6   H7
CONECT      C4     4 N1   H8   H9   H10
CONECT      C5     4 N1   H11  H12  H13
CONECT      O4     2 P1   C6
CONECT      C6     4 O4   C7   H14  H15
CONECT      C7     4 C6   C8   O7   H16
CONECT      C8     4 C7   O5   H17  H18
CONECT      O5     2 C8   C9
CONECT      C9     3 O5   O6   C10
CONECT      O6     1 C9
CONECT      C10    4 C9   C11  H19  H20
CONECT      C11    4 C10  C12  H21  H22
CONECT      C12    4 C11  C13  H23  H24
CONECT      C13    4 C12  C14  H25  H26
CONECT      C14    4 C13  C15  H27  H28
CONECT      C15    4 C14  C16  H29  H30
CONECT      C16    4 C15  C17  H31  H32
CONECT      C17    4 C16  C18  H33  H34
CONECT      C18    4 C17  H35  H36  H37
CONECT      O7     2 C7   C19
CONECT      C19    3 O7   O8   C20
CONECT      O8     1 C19
CONECT      C20    4 C19  C21  H38  H39
CONECT      C21    4 C20  C22  H40  H41
CONECT      C22    4 C21  C23  H42  H43
CONECT      C23    4 C22  C24  H44  H45
CONECT      C24    4 C23  C25  H46  H47
CONECT      C25    4 C24  C26  H48  H49
CONECT      C26    4 C25  C27  H50  H51
CONECT      C27    4 C26  C28  H52  H53
CONECT      C28    4 C27  H54  H55  H56
xxCONECT      H1P    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H33    1 C17
CONECT      H34    1 C17
CONECT      H35    1 C18
CONECT      H36    1 C18
CONECT      H37    1 C18
CONECT      H38    1 C20
CONECT      H39    1 C20
CONECT      H40    1 C21
CONECT      H41    1 C21
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C23
CONECT      H45    1 C23
CONECT      H46    1 C24
CONECT      H47    1 C24
CONECT      H48    1 C25
CONECT      H49    1 C25
CONECT      H50    1 C26
CONECT      H51    1 C26
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C28
CONECT      H55    1 C28
CONECT      H56    1 C28
END   
HET    P1O             95
HETNAM     P1O 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      P1O    C28 H57 N1 O8 P1 1+

RESIDUE   P1P     14
CONECT      P      3 OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3' H4'1 H4'2
CONECT      C3'    4 C4'  O3' H3'1 H3'2
CONECT      O3'    1 C3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    P1P             14
HETSYN     P1P PROPYL-1-PHOSPHATE
HETNAM     P1P 3-{[OXIDO(OXO)PHOSPHINO]OXY}PROPAN-1-OLATE
FORMUL      P1P    C3 H6 O4 P1 1-

RESIDUE   P1R     10
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C4     3 C5   N3   H4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H2     1 C2
END   
HET    P1R             10
HETNAM     P1R PYRIMIDINE
FORMUL      P1R    C4 H4 N2

RESIDUE   P1S     37
CONECT      C1     4 O1   C5   H11 H12A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C6
CONECT      C3     3 C2   C4   C9
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C1   C4   C11  O5
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C6   C8   C17
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C3   C8   H9
CONECT      O2     2 C4   C10
CONECT      C10    3 O2   C11  C12
CONECT      C11    3 C5   C10  C15
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  O3
CONECT      C14    3 C13  C15  O4
CONECT      C15    3 C11  C14  H15
CONECT      O3     2 C13  C16
CONECT      C16    4 O3   O4  H161 H162
CONECT      O4     2 C14  C16
CONECT      O5     2 C5   HO5
CONECT      C17    4 C7   O6  H171 H172
CONECT      O6     2 C17  HO6
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO5    1 O5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO6    1 O6
END   
HET    P1S             37
HETSYN     P1S PISATIN
HETNAM     P1S (6AR,12AR)-3-(HYDROXYMETHYL)-6H-[1,3]DIOXOLO[5,6][1]BEN
HETNAM   2 P1S ZOFURO[3,2-C]CHROMEN-6A(12AH)-OL
FORMUL      P1S    C17 H14 O6

RESIDUE   P1T     36
CONECT      OP1    2 P   HOP1
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C5A
CONECT      C5A    4 OP4  C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3A  C4
CONECT      O3A    2 C3  HO3A
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      N      3 C4A  CA   HN
CONECT      CA     3 N    CB   C
CONECT      CB     3 CA   HB1  HB2
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     HO3A    1 O3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HO     1 O
END   
HET    P1T             36
HETNAM     P1T 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN
HETNAM   2 P1T -4-YL}METHYL)AMINO]ACRYLIC ACID
FORMUL      P1T    C11 H15 N2 O7 P1

RESIDUE   P1Z     43
CONECT      C16    3 C17  C15  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C17  C13  N2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C16  C14  H15
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C11  C7   N1
CONECT      C7     3 C8   C6   H7
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C4  H181 H182
CONECT      N2     3 C12  C3   N1
CONECT      C3     3 N2   C4   O3
CONECT      C4     4 C18  C3   C5   H4
CONECT      C5     3 C4   N1   O5
CONECT      N1     3 C6   N2   C5
CONECT      O3     1 C3
CONECT      O5     1 C5
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H4     1 C4
END   
HET    P1Z             43
HETNAM     P1Z 4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE
FORMUL      P1Z    C19 H20 N2 O2

RESIDUE   P20     29
CONECT      S      2 C1   HS
CONECT      C1     4 S    C2  H11A  H12
CONECT      C2     4 C1   C3   C13  H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   N9
CONECT      C6     3 C3   C7  CL16
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C5   C7   H8
CONECT      N9     3 C5   C10  HN9
CONECT      C10    3 N9   N11  N12
CONECT      N11    2 C10  H11
CONECT      N12    3 C10 H121 H122
CONECT      C13    3 C2   O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13  H15
CONECT     CL16    1 C6
CONECT      HS     1 S
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
xxCONECT      H15    1 O15
END   
HET    P20             29
HETNAM     P20 2-(5-{[AMINO(IMINO)METHYL]AMINO}-2-CHLOROPHENYL)-3-SULF
HETNAM   2 P20 ANYLPROPANOIC ACID
FORMUL      P20    C10 H12 Cl1 N3 O2 S1

RESIDUE   P22     19
CONECT      C6     4 C7   H61  H62  H63
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H1A    1 O1A
xxCONECT      H1B    1 O1B
xxCONECT      H3B    1 O3B
END   
HET    P22             19
HETNAM     P22 ETHYL DIHYDROGEN DIPHOSPHATE
FORMUL      P22    C2 H8 O7 P2

RESIDUE   P23     22
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    2 PB   H2B
CONECT      O3B    1 PB
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
xxCONECT      H2B    1 O2B
END   
HET    P23             22
HETNAM     P23 PROPYL TRIHYDROGEN DIPHOSPHATE
FORMUL      P23    C3 H10 O7 P2

RESIDUE   P24     26
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8  HN91 HN92
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
END   
HET    P24             26
HETSYN     P24 PA(24)
HETNAM     P24 1-(AMINOETHYL)AMINO-4-AMINOBUTANE
FORMUL      P24    C6 H17 N3

RESIDUE   P25     28
CONECT      C4     4 CM4  C5   H41  H42
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
END   
HET    P25             28
HETNAM     P25 PENTYL TRIHYDROGEN DIPHOSPHATE
FORMUL      P25    C5 H14 O7 P2

RESIDUE   P27     69
CONECT      C32    4 C33  C1  H321 H322
CONECT      C33    3 C32  C4A  C4B
CONECT      C4A    3 C33  C5A  H4A
CONECT      C4B    3 C33  C5B  H4B
CONECT      C5A    3 C4A  C36  H5A
CONECT      C5B    3 C4B  C36  H5B
CONECT      C36    3 C5A  C5B  C37
CONECT      C37    4 C36  F38  F39  P40
CONECT      F38    1 C37
CONECT      F39    1 C37
CONECT      P40    4 C37  O41  O42  O43
CONECT      O41    2 P40  H41
CONECT      O42    2 P40  H42
CONECT      O43    1 P40
CONECT      C1     4 C32  C12  C51  N61
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    3 C12  C1A  C1B
CONECT      C1A    3 C13  C2A  H1A
CONECT      C1B    3 C13  C2B  H1B
CONECT      C2A    3 C1A  C16  H2A
CONECT      C2B    3 C1B  C16  H2B
CONECT      C16    3 C2A  C2B  C17
CONECT      C17    4 C16  F18  F19  P20
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      P20    4 C17  O21  O22  O23
CONECT      O21    2 P20  H21
CONECT      O22    2 P20  H22
CONECT      O23    1 P20
CONECT      C51    3 C1   C6A  C6B
CONECT      C6A    3 C51  C53  H6A
CONECT      C6B    3 C51  C54  H6B
CONECT      C55    3 C53  C54  F57
CONECT      C53    3 C6A  C55  F56
CONECT      C54    3 C6B  C55  H54
CONECT      F56    1 C53
CONECT      F57    1 C55
CONECT      N61    3 C1   N62  C7B
CONECT      N62    2 N61  N63
CONECT      N63    2 N62  C7A
CONECT      C7A    3 N63  C7B  C8A
CONECT      C7B    3 N61  C7A  C8B
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C8B    3 C7B  C9B  H8B
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C9B    3 C8B  C9A  H9B
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H4A    1 C4A
CONECT      H4B    1 C4B
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
xxCONECT      H41    1 O41
xxCONECT      H42    1 O42
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
xxCONECT      H21    1 O21
xxCONECT      H22    1 O22
CONECT      H6A    1 C6A
CONECT      H6B    1 C6B
CONECT      H54    1 C54
CONECT      H8A    1 C8A
CONECT      H8B    1 C8B
CONECT      H9A    1 C9A
CONECT      H9B    1 C9B
END   
HET    P27             69
HETNAM     P27 {[2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-(3,4-DIFLUOROPHENYL)
HETNAM   2 P27 PROPANE-1,3-DIYL]BIS[4,1-PHENYLENE(DIFLUOROMETHYLENE)]}
HETNAM   3 P27 BIS(PHOSPHONIC ACID)
FORMUL      P27    C29 H23 F6 N3 O6 P2

RESIDUE   P28     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O41
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   N8   H8
CONECT      C9     3 C8   O9   O10
CONECT      O9     1 C9
CONECT      O10    2 C9   HO1
CONECT      N8     3 C8   C81  HN8
CONECT      C81    3 N8   C82  O81
CONECT      C82    4 C81 H821 H822 H823
CONECT      O81    1 C81
CONECT      O41    2 C4   C1'
CONECT      C1'    3 O41  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  N3   C4'
CONECT      N3     3 C3'  O31  O32
CONECT      O31    1 N3
CONECT      O32    1 N3
CONECT      C4'    3 C3'  O4'  C5'
CONECT      O4'    2 C4'  HO4
CONECT      C5'    3 C4'  N5   C6'
CONECT      N5     3 C5'  O51  O52
CONECT      O51    1 N5
CONECT      O52    1 N5
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO1    1 O10
CONECT      HN8    1 N8
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H823    1 C82
CONECT      H2'    1 C2'
CONECT      HO4    1 O4'
CONECT      H6'    1 C6'
END   
HET    P28             44
HETNAM     P28 3',5'-DINITRO-N-ACETYL-L-THYRONINE
FORMUL      P28    C17 H15 N3 O9

RESIDUE   P2A     29
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   H7   H8   H9
CONECT      O7     2 C2   C6
CONECT      C6     3 O7   O8   C7
CONECT      O8     1 C6
CONECT      C7     4 C6   H10  H11  H12
xxCONECT      HO2    1 O2
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
END   
HET    P2A             29
HETNAM     P2A 1,2-DIETHANOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      P2A    C7 H13 O8 P1

RESIDUE   P2C     30
CONECT      CL8    1 C1
CONECT      C1     3 CL8  C2   C6
CONECT      C2     3 C1   O9   C3
CONECT      O9     2 C2   O10
CONECT      O10    2 O9   O11
CONECT      O11    2 O10  H11
CONECT      C3     3 C2   CL7  C4
CONECT      CL7    1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   N18
CONECT      N18    3 C5   C14  H18
CONECT      C14    3 N18  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C17  C13  H12
CONECT      C13    3 C14  C12  C19
CONECT      C19    3 C13  O21  O20
CONECT      O21    1 C19
CONECT      O20    2 C19  H20
CONECT      H11    1 O11
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H18    1 N18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H12    1 C12
xxCONECT      H20    1 O20
END   
HET    P2C             30
HETSYN     P2C 2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY]ETHO
HETSYN   2 P2C XY}ETHOXY)PHENYLAMINO]BENZOIC ACID
HETNAM     P2C 2-[(3,5-DICHLORO-4-TRIOXIDANYLPHENYL)AMINO]BENZOIC ACID
FORMUL      P2C    C13 H9 Cl2 N1 O5

RESIDUE   P2G     39
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  C1
CONECT      C1     4 O2'  P    O3'  H1
CONECT      P      4 C1   O3   O4   O2
CONECT      O3     2 P    HO3
CONECT      O4     2 P    HO4
CONECT      O2     1 P
CONECT      O3'    2 C1   C3'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H1     1 C1
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
END   
HET    P2G             39
HETSYN     P2G GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE
HETNAM     P2G (2S,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)-
HETNAM   2 P2G 6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-YL
HETNAM   3 P2G PHOSPHONIC ACID
FORMUL      P2G    C11 H14 N5 O8 P1

RESIDUE   P2I     49
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O9   H2
CONECT      C3     4 C2   C4   O10  H3
CONECT      C4     4 C3   C5   O11  H4
CONECT      C5     4 C4   C6   O12  H5
CONECT      C6     4 C1   C5   O13  H6
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     1 P1
CONECT      O3     1 P1
CONECT      O4     2 P1   C7
CONECT      C7     4 O4   C8   H7   H8
CONECT      C8     4 C7   O5   C11  H9
CONECT      O5     2 C8   C9
CONECT      C9     3 O5   O6   C10
CONECT      O6     1 C9
CONECT      C10    4 C9   H10  H11  H12
CONECT      C11    4 C8   O7   H13  H14
CONECT      O7     2 C11  C12
CONECT      C12    3 O7   O8   C13
CONECT      O8     1 C12
CONECT      C13    4 C12  H15  H16  H17
CONECT      O9     2 C2   H18
CONECT      O10    2 C3   H19
CONECT      O11    2 C4   H20
CONECT      O12    2 C5   H21
CONECT      O13    2 C6   H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 O9
CONECT      H19    1 O10
CONECT      H20    1 O11
CONECT      H21    1 O12
CONECT      H22    1 O13
END   
HET    P2I             49
HETNAM     P2I 1,2-DIACETOYL-SN-GLYCERO-3-PHOSPHOINOSITOL
FORMUL      P2I    C13 H22 O13 P1 1-

RESIDUE   P2N     42
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  O5
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  O1  H171 H172
CONECT      O1     2 C1   C17
CONECT      O2     1 C1
CONECT      O3     2 C3   H3
CONECT      O4     2 C5   HA
CONECT      CL1    1 C6
CONECT      O5     1 C9
CONECT      H4     1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H3     1 O3
CONECT      HA     1 O4
END   
HET    P2N             42
HETNAM     P2N (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1
HETNAM   2 P2N H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE
FORMUL      P2N    C17 H19 Cl1 O5

RESIDUE   P2O     16
CONECT      C13    4 C14  O12 H131 H132
CONECT      C9     4 C8   N10  H91  H92
CONECT      C11    3 O11  N10  O12
CONECT      C8     2 C9   C7
CONECT      C7     2 C8   H7
CONECT      C14    4 C13  N10 H141 H142
CONECT      O11    1 C11
CONECT      N10    3 C9   C11  C14
CONECT      O12    2 C13  C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H7     1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    P2O             16
HETSYN     P2O 1-(PROP-2-YNYL)-OXAZOLIDINE-2-ONE
HETNAM     P2O 3-PROP-2-YN-1-YL-1,3-OXAZOLIDIN-2-ONE
FORMUL      P2O    C6 H7 N1 O2

RESIDUE   P2P     36
CONECT      P      4 O1P  O2P  O3P  O6'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O6'    2 P    C5'
CONECT      C5'    4 O6'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O5'  C3'  H4'
CONECT      O5'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O5'  C2'  N7   H1'
CONECT      C8     3 N9   N7   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     3 C1'  C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   O11
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   H6
CONECT      O11    2 C2  HO11
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT     HO11    1 O11
END   
HET    P2P             36
HETSYN     P2P PHOSPHORIC ACID MONO-[3,4-DIHYDROXY-5-(5-HYDROXY-BENZOI
HETSYN   2 P2P MIDAZOL-1-YL)TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
HETNAM     P2P N7-(5'-PHOSPHO-ALPHA-RIBOSYL)-2-HYDROXYPURINE
FORMUL      P2P    C10 H13 N4 O8 P1

RESIDUE   P2S     40
CONECT      OP3    1 P
CONECT      P      4 OP3  OP1  OP2  NS
CONECT      OP1    2 P    HP1
CONECT      OP2    2 P    HP2
CONECT      NS     2 P    S
CONECT      S      4 NS   OS   CD   CG
CONECT      OS     1 S
CONECT      CD     4 S    CE   HD1  HD2
CONECT      CE     4 CD   C2   CF   HE
CONECT      C2     3 CE   O2T  O2
CONECT      O2T    1 C2
CONECT      O2     2 C2   HO2
CONECT      CF     4 CE   CH   HF1  HF2
CONECT      CH     4 CF   HH1  HH2  HH3
CONECT      CG     4 S    CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C1   HA
CONECT      N      3 CA   HN1  HN2
CONECT      C1     3 CA   O1   O1T
CONECT      O1     2 C1   HO1
CONECT      O1T    1 C1
xxCONECT      HP1    1 OP1
xxCONECT      HP2    1 OP2
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 CE
CONECT      HO2    1 O2
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO1    1 O1
END   
HET    P2S             40
HETSYN     P2S N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)-SU
HETSYN   2 P2S LFONIMIDOYL]BUTANOIC ACID
HETNAM     P2S (2S)-2-AMINO-4-[[(2R)-2-CARBOXYBUTYL](PHOSPHONO)SULFONI
HETNAM   2 P2S MIDOYL]BUTANOIC ACID
FORMUL      P2S    C9 H19 N2 O8 P1 S1

RESIDUE   P2T     46
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  CD' HC'1 HC'2
CONECT      CD'    4 CC' HD'1 HD'2 HD'3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    P2T             46
HETNAM     P2T 2'-O-PROPYL THYMIDINE-5-MONOPHOSPHATE
FORMUL      P2T    C13 H21 N2 O9 P1

RESIDUE   P2U     33
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   C1'
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 C5   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    P2U             33
HETNAM     P2U 2'-DEOXY-PSEUDOURIDINE-5'MONOPHOSPHATE
FORMUL      P2U    C9 H13 N2 O8 P1

RESIDUE   P2Y     19
CONECT      NA     3 C   HNA1 HNA2
CONECT      C      4 NA   CA   H1   H2
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   CD   H
CONECT      CD     4 N    CG   HD3  HD2
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT     HNA1    1 NA
CONECT     HNA2    1 NA
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    P2Y             19
HETNAM     P2Y (2S)-PYRROLIDIN-2-YLMETHYLAMINE
FORMUL      P2Y    C5 H12 N2

RESIDUE   P33     52
CONECT      O22    2 C21  H22
CONECT      C21    4 O22  C20 H211 H212
CONECT      C20    4 C21  O19 H201 H202
CONECT      O19    2 C20  C18
CONECT      C18    4 O19  C17 H181 H182
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C15
CONECT      C15    4 O16  C14 H151 H152
CONECT      C14    4 C15  O13 H141 H142
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C11 H121 H122
CONECT      C11    4 C12  O10 H111 H112
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C8   H91  H92
CONECT      C8     4 C9   O7   H81  H82
CONECT      O7     2 C8   C6
CONECT      C6     4 O7   C5   H61  H62
CONECT      C5     4 C6   O4   H51  H52
CONECT      O4     2 C5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   O1   H21 H22A
CONECT      O1     2 C2   HO1
CONECT      H22    1 O22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      HO1    1 O1
END   
HET    P33             52
HETSYN     P33 HEPTAETHYLENE GLYCOL, PEG330
HETNAM     P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL
FORMUL      P33    C14 H30 O8

RESIDUE   P34     39
CONECT      CAA    4 N   HAA1 HAA2 HAA3
CONECT      N      3 CAA  CAB  CA
CONECT      CAB    4 N   HAB1 HAB2 HAB3
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    NAM
CONECT      O      1 C
CONECT      NAM    3 C    CAP  HAM
CONECT      CAP    3 NAM  CAK  CAG
CONECT      CAK    3 CAP  CAU  HAK
CONECT      CAU    3 CAK  CAT  CAR
CONECT      CAT    3 CAU  CAI  CAS
CONECT      CAI    3 CAT  CAF  HAI
CONECT      CAF    3 CAI  CAE  HAF
CONECT      CAE    3 CAF  CAH  HAE
CONECT      CAH    3 CAE  CAS  HAH
CONECT      CAS    3 CAT  CAH  CAQ
CONECT      CAQ    3 CAS  OAD  NAN
CONECT      OAD    1 CAQ
CONECT      NAN    3 CAQ  CAR  HAN
CONECT      CAR    3 CAU  NAN  CAJ
CONECT      CAJ    3 CAR  CAG  HAJ
CONECT      CAG    3 CAP  CAJ  HAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HAM    1 NAM
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAN    1 NAN
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
END   
HET    P34             39
HETNAM     P34 N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN
HETNAM   2 P34 -2-YL)GLYCINAMIDE
FORMUL      P34    C17 H17 N3 O2

RESIDUE   P3A    136
CONECT      O43    1 C42
CONECT      C42    3 O43  C44  O41
CONECT      C44    4 C42  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C54  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57 H581 H582 H583
CONECT      O41    2 C42  C40
CONECT      C40    4 O41  C38 H401 H402
CONECT      C38    4 C40  C39  O37  H38
CONECT      C39    4 C38  O19 H391 H392
CONECT      O19    2 C39  P16
CONECT      P16    4 O19  O17  O18  O15
CONECT      O17    1 P16
CONECT      O18    1 P16
CONECT      O15    2 P16  C14
CONECT      C14    4 O15  C6  H141 H142
CONECT      C6     4 C14  O7   C8   H6
CONECT      O7     2 C6   HO7
CONECT      C8     4 C6   O9   H81  H82
CONECT      O9     2 C8   P10
CONECT      P10    4 O9   O12  O13  O11
CONECT      O12    1 P10
CONECT      O13    1 P10
CONECT      O11    2 P10  C1
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   C4   O3   H2
CONECT      C4     4 C2   O5   H41  H42
CONECT      O5     2 C4   HO5
CONECT      O3     2 C2   HO3
CONECT      O37    2 C38  C21
CONECT      C21    3 O37  O20  C22
CONECT      O20    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO5    1 O5
CONECT      HO3    1 O3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    P3A            136
HETNAM     P3A PHOSPHATIDYLGLYCEROL-PHOSPHOGLYCEROL
FORMUL      P3A    C41 H78 O15 P2 2-

RESIDUE   P3D     44
CONECT      OAE    2 PAV HOAE
CONECT      PAV    4 OAE  OAF  OAC  OAQ
CONECT      OAF    1 PAV
CONECT      OAC    2 PAV HOAC
CONECT      OAQ    2 PAV  CAN
CONECT      CAN    4 OAQ  CAT HAN1 HAN2
CONECT      CAT    3 CAN  CAH  CAU
CONECT      CAH    3 CAT  NAP  HAH
CONECT      NAP    2 CAH  CAR
CONECT      CAR    3 NAP  CAA  CAS
CONECT      CAA    4 CAR HAA1 HAA2 HAA3
CONECT      CAS    3 CAR  OAD  CAU
CONECT      OAD    2 CAS HOAD
CONECT      CAU    3 CAT  CAS  CAG
CONECT      CAG    3 CAU  NAO HAG1
CONECT      NAO    2 CAG  CAM
CONECT      CAM    4 NAO  CAL HAM1 HAM2
CONECT      CAL    4 CAM  CAK HAL1 HAL2
CONECT      CAK    4 CAL  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  NAB HAI1 HAI2
CONECT      NAB    3 CAI HAB1 HAB2
xxCONECT     HOAE    1 OAE
xxCONECT     HOAC    1 OAC
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAH    1 CAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HOAD    1 OAD
CONECT     HAG1    1 CAG
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    P3D             44
HETSYN     P3D PHOSPHORIC ACID MONO-{4-[(5-AMINO-PENTYLIMINO)-METHYL]-
HETSYN   2 P3D 5-HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER
HETNAM     P3D (4-{(E)-[(5-AMINOPENTYL)IMINO]METHYL}-5-HYDROXY-6-METHY
HETNAM   2 P3D LPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      P3D    C13 H22 N3 O5 P1

RESIDUE   P3F     51
CONECT      O4     2 P1   HO4
CONECT      P1     4 O4   O2   O3   O1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O1     2 P1   C5
CONECT      C5     4 O1   C4   H51  H52
CONECT      C4     3 C5   C3   C6
CONECT      C3     3 C4   N1   H3
CONECT      N1     2 C3   C2
CONECT      C2     3 N1   C1   C17
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C17    3 C2   O9   C6
CONECT      O9     2 C17  HO9
CONECT      C6     3 C4   C17  C7
CONECT      C7     3 C6   N2   H7
CONECT      N2     2 C7   N3
CONECT      N3     3 N2   C8   HN3
CONECT      C8     3 N3   O5   C9
CONECT      O5     1 C8
CONECT      C9     4 C8   N4   H91  H92
CONECT      N4     3 C9   C10  HN4
CONECT      C10    3 N4   O6   C11
CONECT      O6     1 C10
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C18  C15
CONECT      C18    4 C16  F2   F1   F3
CONECT      F2     1 C18
CONECT      F1     1 C18
CONECT      F3     1 C18
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C16  C14  H15
xxCONECT      HO4    1 O4
xxCONECT      HO2    1 O2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H3     1 C3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      HO9    1 O9
CONECT      H7     1 C7
CONECT      HN3    1 N3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN4    1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    P3F             51
HETNAM     P3F PHOSPHORIC ACID MONO-(5-HYDROXY-6-METHYL-4-{[2-(2-TRIFL
HETNAM   2 P3F UOROMETHYL-BENZOYLAMINO)-ACETYL]-HYDRAZONOMETHYL}-PYRID
HETNAM   3 P3F IN-3-YLMETHYL)ESTER
FORMUL      P3F    C18 H18 F3 N4 O7 P1

RESIDUE   P3G     43
CONECT      C5     4 C6   H51  H5   H52
CONECT      C6     4 C5   O3   H61  H62
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H71  H72
CONECT      C8     4 C7   O4   H81  H82
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  H91  H92
CONECT      C10    4 C9   O5  H101 H102
CONECT      O5     2 C10  C11
CONECT      C11    4 O5   C12 H111 H112
CONECT      C12    4 C11  O6  H121 H122
CONECT      O6     2 C12  C13
CONECT      C13    4 O6   C14 H131 H132
CONECT      C14    4 C13  O7  H141 H142
CONECT      O7     2 C14  C15
CONECT      C15    4 O7   C16 H151 H152
CONECT      C16    4 C15  H16 H162 H161
CONECT      H51    1 C5
CONECT      H5     1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H162    1 C16
CONECT     H161    1 C16
END   
HET    P3G             43
HETNAM     P3G 3,6,9,12,15-PENTAOXAHEPTADECANE
FORMUL      P3G    C12 H26 O5

RESIDUE   P3M     71
CONECT      P      4 O1P  O2P  O3P  O6A
CONECT      O1P    2 P   HOP1
CONECT      O2P    2 P   HOP2
CONECT      O3P    1 P
CONECT      C5A    4 OA   C4A  C6A  H5A
CONECT      OA     2 C5A  C1A
CONECT      C1A    4 OA   O1A  C2A  H1A
CONECT      O1A    2 C1A  C3B
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HOA2
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HOA3
CONECT      C4A    4 C5A  C3A  O4A  H4A
CONECT      O4A    2 C4A HOA4
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O6A    2 P    C6A
CONECT      C5B    4 OB   C4B  C6B  H5B
CONECT      OB     2 C5B  C1B
CONECT      C1B    4 OB   O1B  C2B  H1B
CONECT      O1B    2 C1B  C3C
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HOB2
CONECT      C3B    4 O1A  C2B  C4B  H3B
CONECT      C4B    4 C5B  C3B  O4B  H4B
CONECT      O4B    2 C4B HOB4
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O6B    2 C6B HOB6
CONECT      C5C    4 OC   C4C  C6C  H5C
CONECT      OC     2 C5C  C1C
CONECT      C1C    4 OC   O1C  C2C  H1C
CONECT      O1C    2 C1C HOC1
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HOC2
CONECT      C3C    4 O1B  C2C  C4C  H3C
CONECT      C4C    4 C5C  C3C  O4C  H4C
CONECT      O4C    2 C4C HOC4
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O6C    2 C6C HOC6
xxCONECT     HOP1    1 O1P
xxCONECT     HOP2    1 O2P
CONECT      H5A    1 C5A
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT     HOA2    1 O2A
CONECT      H3A    1 C3A
CONECT     HOA3    1 O3A
CONECT      H4A    1 C4A
CONECT     HOA4    1 O4A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H5B    1 C5B
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HOB2    1 O2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HOB4    1 O4B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HOB6    1 O6B
CONECT      H5C    1 C5C
CONECT      H1C    1 C1C
CONECT     HOC1    1 O1C
CONECT      H2C    1 C2C
CONECT     HOC2    1 O2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT     HOC4    1 O4C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC6    1 O6C
END   
HET    P3M             71
HETNAM     P3M 1-3 SUGAR RING OF PENTAMANNOSYL 6-PHOSPHATE
FORMUL      P3M    C18 H33 O19 P1

RESIDUE   P3P     28
CONECT      OTP    2 CP   HTP
CONECT      CP     3 OTP  OP   CAP
CONECT      OP     1 CP
CONECT      CAP    4 CP   NP   CBP  HAP
CONECT      NP     3 CAP HNP1 HNP2
CONECT      CBP    4 CAP  CGP HBP1 HBP2
CONECT      CGP    4 CBP  PDP HGP1 HGP2
CONECT      PDP    4 CGP  OEA  CEP  OEB
CONECT      OEA    1 PDP
CONECT      CEP    4 PDP HEP1 HEP2 HEP3
CONECT      OEB    2 PDP  P12
CONECT      P12    4 OEB  O15  O13  O14
CONECT      O15    1 P12
CONECT      O13    2 P12  H13
CONECT      O14    2 P12  H14
CONECT      HTP    1 OTP
CONECT      HAP    1 CAP
CONECT     HNP1    1 NP
CONECT     HNP2    1 NP
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HGP1    1 CGP
CONECT     HGP2    1 CGP
CONECT     HEP1    1 CEP
CONECT     HEP2    1 CEP
CONECT     HEP3    1 CEP
xxCONECT      H13    1 O13
xxCONECT      H14    1 O14
END   
HET    P3P             28
HETSYN     P3P PHOSPHINOTHRICIN PHOSPHATE
HETNAM     P3P (2S)-2-AMINO-4-[METHYL(PHOSPHONOOXY)PHOSPHORYL]BUTANOIC
HETNAM   2 P3P  ACID
FORMUL      P3P    C5 H13 N1 O7 P2

RESIDUE   P3S     28
CONECT      O3A    2 PA   HO3
CONECT      PA     4 O3A  O1A  O2A  NE
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO2
CONECT      NE     2 PA   SD
CONECT      SD     4 NE   OE   CE   CG
CONECT      OE     1 SD
CONECT      CE     4 SD  HEC1 HEC2 HEC3
CONECT      CG     4 SD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   OT   O
CONECT      OT     2 C    HT
CONECT      O      1 C
xxCONECT      HO3    1 O3A
xxCONECT      HO2    1 O2A
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HEC3    1 CE
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HT     1 OT
END   
HET    P3S             28
HETNAM     P3S L-METHIONINE-S-SULFOXIMINE PHOSPHATE
FORMUL      P3S    C5 H13 N2 O6 P1 S1

RESIDUE   P3T     43
CONECT      OAE    1 PAU
CONECT      PAU    4 OAE  OAF  OAC  OAP
CONECT      OAF    2 PAU HOAF
CONECT      OAC    2 PAU HOAC
CONECT      OAP    2 PAU  CAM
CONECT      CAM    4 OAP  CAS HAM1 HAM2
CONECT      CAS    3 CAM  CAH  CAT
CONECT      CAH    3 CAS  NAO  HAH
CONECT      NAO    2 CAH  CAQ
CONECT      CAQ    3 NAO  CAA  CAR
CONECT      CAA    4 CAQ HAA1 HAA2 HAA3
CONECT      CAR    3 CAQ  OAD  CAT
CONECT      OAD    2 CAR HOAD
CONECT      CAT    3 CAS  CAR  CAG
CONECT      CAG    4 CAT  NAN HAG1 HAG2
CONECT      NAN    3 CAG  CAL HNAN
CONECT      CAL    4 NAN  CAK HAL1 HAL2
CONECT      CAK    4 CAL  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  NAB HAI1 HAI2
CONECT      NAB    3 CAI HAB1 HAB2
xxCONECT     HOAF    1 OAF
xxCONECT     HOAC    1 OAC
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAH    1 CAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HOAD    1 OAD
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HNAN    1 NAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    P3T             43
HETSYN     P3T PHOSPHORIC ACID MONO-{4-[(4-AMINO-BUTYLAMINO)-METHYL]-5
HETSYN   2 P3T -HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER
HETNAM     P3T (4-{[(4-AMINOBUTYL)AMINO]METHYL}-5-HYDROXY-6-METHYLPYRI
HETNAM   2 P3T DIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      P3T    C12 H22 N3 O5 P1

RESIDUE   P4C     50
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3  H21A  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    3 C20  O22  H21
CONECT      O22    1 C21
CONECT      HO1    1 O1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
END   
HET    P4C             50
HETSYN     P4C POLYETHYLENE 400
HETNAM     P4C O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL
FORMUL      P4C    C14 H28 O8

RESIDUE   P4G     29
CONECT      C8     4 C7   H81  H82  H83
CONECT      C7     4 C8   O4   H71  H72
CONECT      O4     2 C7   C6
CONECT      C6     4 O4   C5   H61  H62
CONECT      C5     4 C6   O3   H51  H52
CONECT      O3     2 C5   C4
CONECT      C4     4 O3   C3   H41  H42
CONECT      C3     4 C4   O2   H31  H32
CONECT      O2     2 C3   C2
CONECT      C2     4 O2   C1   H21  H22
CONECT      C1     4 C2   H11  H12  H13
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    P4G             29
HETNAM     P4G 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE
FORMUL      P4G    C8 H18 O3

RESIDUE   P4O     42
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C25  C21
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  N16
CONECT      N16    2 C21  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C19  C17  C14
CONECT      C14    3 C18  C13  N15
CONECT      C13    3 C14  C12  H13
CONECT      N15    2 C14  C10
CONECT      C10    3 N15  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  C2
CONECT      C2     3 C12  C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C6   C5
CONECT      C6     3 C4   O26  N7
CONECT      O26    1 C6
CONECT      N7     3 C6   C8   H7
CONECT      C8     4 N7   C9  H8C1 H8C2
CONECT      C9     4 C8   C5  H9C1 H9C2
CONECT      C5     3 C4   C9   N1
CONECT      N1     3 C2   C5   H1
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT      H7     1 N7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
END   
HET    P4O             42
HETNAM     P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-P
HETNAM   2 P4O YRROLO[3,2-C]PYRIDIN-4-ONE
FORMUL      P4O    C21 H16 N4 O1

RESIDUE   P4P     45
CONECT      P      4 C1A  C1C  C1D  C1B
CONECT      C1A    3 P    C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C1C    3 P    C6C  C2C
CONECT      C6C    3 C1C  C5C  H6C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C4C    3 C5C  C3C  H4C
CONECT      C3C    3 C4C  C2C  H3C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C1D    3 P    C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C3D  H4D
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C6B    3 C5B  C1B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  C3B  H4B
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 P    C6B  C2B
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H6C    1 C6C
CONECT      H5C    1 C5C
CONECT      H4C    1 C4C
CONECT      H3C    1 C3C
CONECT      H2C    1 C2C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
END   
HET    P4P             45
HETNAM     P4P TETRAPHENYLPHOSPHONIUM
FORMUL      P4P    C24 H20 P1 1+

RESIDUE   P5A     51
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      C      3 O    CA   N3S
CONECT      O      1 C
CONECT      N      3 CD   CA   HT1
CONECT      CD     4 CG   N    HD1  HD2
CONECT      CA     4 CB   C    N    HA
CONECT      N3S    3 C    S    H3S
CONECT      S      4 N3S  O1S  O2S  O5'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H1'1 H1'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HT1    1 N
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HA     1 CA
CONECT      H3S    1 N3S
CONECT     H1'1    1 C5'
CONECT     H1'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
END   
HET    P5A             51
HETNAM     P5A '5'-O-(N-(L-PROLYL)-SULFAMOYL)ADENOSINE
FORMUL      P5A    C15 H21 N7 O7 S1

RESIDUE   P5B     72
CONECT      C14    3 O1   N5   C5
CONECT      O1     1 C14
CONECT      N5     3 C14  C15  HN5
CONECT      C15    4 N5   C18  C20  H15
CONECT      C18    4 C15  C19 H181 H182
CONECT      C19    4 C18  C2  H191 H192
CONECT      C20    3 C15  O5   N6
CONECT      O5     1 C20
CONECT      N6     3 C20  C21  HN6
CONECT      C21    4 N6   C25 H211 H212
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H17
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C16  C24
CONECT      C26    3 C22  N1   N2
CONECT      N1     2 C26  HN1
CONECT      C2     3 C19  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2  HN31 HN32
CONECT      C1     4 C5   C12 H11A  H12
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C14  C1   N4   H5
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C8     4 C9   H81  H82  H83
CONECT      N2     3 C26 HN21 HN22
CONECT      C10    3 C7   C6   H10
CONECT      C7     3 C10  C3   H7
CONECT      C3     3 C7   C4   N7
CONECT      C4     3 C3   C11  C12
CONECT      C11    3 C4   C6   H11
CONECT      C6     3 C10  C11  H6
CONECT      N7     3 C3   C13  HN7
CONECT      C13    3 N7   C12  H13
CONECT      C12    3 C1   C4   C13
CONECT      HN5    1 N5
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN6    1 N6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H13    1 C13
END   
HET    P5B             72
HETSYN     P5B 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMI
HETSYN   2 P5B NO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZY
HETSYN   3 P5B LAMIDE)
HETNAM     P5B N-(ETHYLSULFONYL)TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL
HETNAM   2 P5B ]BENZYL}GLUTAMAMIDE
FORMUL      P5B    C26 H33 N7 O5 S1

RESIDUE   P5P     35
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   H6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    P5P             35
HETNAM     P5P PURINE RIBOSIDE-5'-MONOPHOSPHATE
FORMUL      P5P    C10 H13 N4 O7 P1

RESIDUE   P6C     28
CONECT      N17    3 C16 H171 H172
CONECT      C16    3 N17  N15  N7
CONECT      N15    2 C16  C14
CONECT      C14    3 N15  C9   N13
CONECT      C9     3 C14  N10  C8
CONECT      N10    2 C9   C11
CONECT      C8     3 C9   N7   C5
CONECT      N7     2 C16  C8
CONECT      C5     4 C8   C6   C4   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C4     4 C5   H41  H42  H43
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  C11  H12
CONECT      C11    3 N10  C12  C1
CONECT      C1     3 C11  O2   O3
CONECT      O2     2 C1   H2
CONECT      O3     1 C1
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H12    1 C12
CONECT      H2     1 O2
END   
HET    P6C             28
HETNAM     P6C 2-AMINO-4-ISOPROPYL-PTERIDINE-6-CARBOXYLIC ACID
FORMUL      P6C    C10 H11 N5 O2

RESIDUE   P6G     45
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  H19
CONECT      H1     1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 O19
END   
HET    P6G             45
HETSYN     P6G POLYETHYLENE GLYCOL PEG400
HETNAM     P6G HEXAETHYLENE GLYCOL
FORMUL      P6G    C12 H26 O7

RESIDUE   P6L    126
CONECT      C1     4 C2   O12  H11  H12
CONECT      C2     4 C1   O3   C50  H2
CONECT      O3     2 C2   HO3
CONECT      O4     2 C5   C14
CONECT      C5     4 O4   C6   C7   H5
CONECT      C6     4 C5   O8   H61  H62
CONECT      C7     4 C5   O9   H71  H72
CONECT      O8     2 C6   C16
CONECT      O9     2 C7   P11
CONECT      O10    1 P11
CONECT      P11    4 O9   O10  O12  O13
CONECT      O12    2 C1   P11
CONECT      O13    2 P11  H13
CONECT      C14    3 O4   O15  C18
CONECT      O15    1 C14
CONECT      C16    3 O8   O17  C27
CONECT      O17    1 C16
CONECT      C18    4 C14  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C37 H261 H262
CONECT      C27    4 C16  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C38 H361 H362
CONECT      C37    4 C26  C45 H371 H372
CONECT      C38    4 C36  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C37  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C2   O51 H501 H502
CONECT      O51    2 C50  H51
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H13    1 O13
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT      H51    1 O51
END   
HET    P6L            126
HETNAM     P6L (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH
HETNAM   2 P6L ORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADE
HETNAM   3 P6L C-8-ENOATE
FORMUL      P6L    C40 H75 O10 P1

RESIDUE   P90     67
CONECT      C1     4 C32  N61  C51  C12
CONECT      C32    4 C1   C33 H321 H322
CONECT      C33    3 C32  C4A  C4B
CONECT      C4A    3 C33  C5A  H4A
CONECT      C4B    3 C33  C5B  H4B
CONECT      C5A    3 C4A  C36  H5A
CONECT      C5B    3 C4B  C36  H5B
CONECT      C36    3 C5A  C5B  C37
CONECT      C37    4 C36  F38  F39  P40
CONECT      F38    1 C37
CONECT      F39    1 C37
CONECT      P40    4 C37  O41  O42  O43
CONECT      O41    2 P40  H41
CONECT      O42    1 P40
CONECT      O43    2 P40  H43
CONECT      N61    3 C1   N62  C7B
CONECT      N62    2 N61  N63
CONECT      N63    2 N62  C7A
CONECT      C7A    3 N63  C7B  C8A
CONECT      C7B    3 N61  C7A  C8B
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C8B    3 C7B  C9B  H8B
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C9B    3 C8B  C9A  H9B
CONECT      C51    3 C1   S52  N53
CONECT      S52    2 C51  C55
CONECT      N53    2 C51  C54
CONECT      C54    3 N53  C55  C59
CONECT      C55    3 S52  C54  C56
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C54  C58  H59
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C1A  C1B
CONECT      C1A    3 C15  C2A  H1A
CONECT      C1B    3 C15  C2B  H1B
CONECT      C2A    3 C1A  C16  H2A
CONECT      C2B    3 C1B  C16  H2B
CONECT      C16    3 C2A  C2B  H16
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H4A    1 C4A
CONECT      H4B    1 C4B
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
xxCONECT      H41    1 O41
xxCONECT      H43    1 O43
CONECT      H8A    1 C8A
CONECT      H8B    1 C8B
CONECT      H9A    1 C9A
CONECT      H9B    1 C9B
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT      H16    1 C16
END   
HET    P90             67
HETNAM     P90 {4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZO
HETNAM   2 P90 TRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METH
HETNAM   3 P90 YLPHOSPHONIC ACID
FORMUL      P90    C31 H25 F2 N4 O3 P1 S1

RESIDUE   PA1     25
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    PA1             25
HETNAM     PA1 PAROMOMYCIN (RING 1)
FORMUL      PA1    C6 H13 N1 O5

RESIDUE   PA2     24
CONECT      C1     4 N1   C2   C6   H1
CONECT      N1     3 C1  HN11 HN12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5  HN51 HN52
CONECT      C6     4 C1   C5   H61  H62
CONECT      H1     1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    PA2             24
HETNAM     PA2 PAROMOMYCIN (RING 2)
FORMUL      PA2    C6 H14 N2 O2

RESIDUE   PA3     18
CONECT      C1     4 C2   O4   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   HO5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO5    1 O5
END   
HET    PA3             18
HETNAM     PA3 PAROMOMYCIN (RING 3)
FORMUL      PA3    C5 H10 O3

RESIDUE   PA4     26
CONECT      C1     4 O1   C2   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3  HN31 HN32
CONECT      C4     4 C3   O4   O5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C1   O5   C6   H5
CONECT      O5     2 C4   C5
CONECT      C6     4 C5   N6   H61  H62
CONECT      N6     3 C6  HN61 HN62
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    PA4             26
HETNAM     PA4 PAROMOMYCIN (RING 4)
FORMUL      PA4    C6 H14 N2 O4

RESIDUE   PA5     26
CONECT      O1A    1 C1
CONECT      C1     3 O1A  O1   C2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PA5             26
HETNAM     PA5 5-PHOSPHOARABINONIC ACID
FORMUL      PA5    C5 H11 O9 P1

RESIDUE   PA6     35
CONECT      O32    1 C31
CONECT      C31    3 O32  C32  O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT      O31    2 C31  C3
CONECT      C3     4 O31  C2   H31  H32
CONECT      C2     4 C3   O21  C1   H2
CONECT      O21    2 C2   C21
CONECT      C21    3 O21  O22  H21
CONECT      O22    1 C21
CONECT      C1     4 C2   O11  H11  H12
CONECT      O11    2 C1   P
CONECT      P      4 O11  O13  O14  O12
CONECT      O13    2 P   HO13
CONECT      O14    1 P
CONECT      O12    2 P   HO12
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H21    1 C21
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO12    1 O12
xxCONECT     HO13    1 O13
END   
HET    PA6             35
HETSYN     PA6 PHOSPHATIDIC ACID
HETNAM     PA6 (R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE
FORMUL      PA6    C9 H17 O8 P1

RESIDUE   PA7     41
CONECT      C5'    3 O5'  N5'  C4'
CONECT      O5'    1 C5'
CONECT      N5'    3 C5'  C51  H5'
CONECT      C51    4 N5'  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52 H531 H532 H533
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H5'    1 N5'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
END   
HET    PA7             41
HETNAM     PA7 N-PROPYL CARBOXYAMIDO ADENOSINE
FORMUL      PA7    C13 H18 N6 O4

RESIDUE   PA8     64
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  H19  H20  H21
CONECT      O7     2 C2   C12
CONECT      C12    3 O7   O8   C13
CONECT      O8     1 C12
CONECT      C13    4 C12  C14  H22  H23
CONECT      C14    4 C13  C15  H24  H25
CONECT      C15    4 C14  C16  H26  H27
CONECT      C16    4 C15  C17  H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C17  C19  H32  H33
CONECT      C19    4 C18  H34  H35  H36
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C19
END   
HET    PA8             64
HETNAM     PA8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      PA8    C19 H36 O8 P1 1-

RESIDUE   PAA     21
CONECT      CM     4 N1   HM1  HM2  HM3
CONECT      N1     3 CM   C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C2'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C2'    4 C4   C1' H2'1 H2'2
CONECT      C1'    3 C2'  O1'  O2'
CONECT      O1'    1 C1'
CONECT      O2'    2 C1'  HO2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
xxCONECT      HO2    1 O2'
END   
HET    PAA             21
HETNAM     PAA (N-METHYLPYRIDYL)ACETIC ACID
FORMUL      PAA    C8 H10 N1 O2 1+

RESIDUE   PAB     17
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N4     3 C4  HN41 HN42
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    PAB             17
HETNAM     PAB 4-AMINOBENZOIC ACID
FORMUL      PAB    C7 H7 N1 O2

RESIDUE   PAC     18
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C1'  H21  H22
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO2    1 O2
END   
HET    PAC             18
HETNAM     PAC 2-PHENYLACETIC ACID
FORMUL      PAC    C8 H8 O2

RESIDUE   PAD     71
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  C1N  H1D
CONECT      C1N    3 C1D  N2N  C6N
CONECT      N2N    3 C1N  C3N  H2N
CONECT      C3N    3 N2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 C1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 N2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    PAD             71
HETSYN     PAD CPAD
HETNAM     PAD 5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE
FORMUL      PAD    C21 H27 N7 O14 P2

RESIDUE   PAE     13
CONECT      P      4 O1P  O2P  O3P  C1P
CONECT      O1P    2 P   HOP1
CONECT      O2P    2 P   HOP2
CONECT      O3P    1 P
CONECT      C1P    4 P    C1   H11  H12
CONECT      C1     3 C1P  O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
xxCONECT     HOP1    1 O1P
xxCONECT     HOP2    1 O2P
CONECT      H11    1 C1P
CONECT      H12    1 C1P
CONECT      HO1    1 O1
END   
HET    PAE             13
HETNAM     PAE PHOSPHONOACETIC ACID
FORMUL      PAE    C2 H5 O5 P1

RESIDUE   PAF     21
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   O3   C3   H21
CONECT      O3     2 C2  HO31
CONECT      C3     4 C2   C4   C5   C6
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      C6     4 C3   O4   H61  H62
CONECT      O4     2 C6  HO41
CONECT      H21    1 C2
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HO41    1 O4
END   
HET    PAF             21
HETSYN     PAF 2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE
HETNAM     PAF PANTOATE
FORMUL      PAF    C6 H11 O4 1-

RESIDUE   PAG     18
CONECT      C1     3 O1   O2'  C2
CONECT      O1     1 C1
CONECT      O2'    2 C1   HO2
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O2     2 C2   P
CONECT      O3     2 C3   HO3
CONECT      P      4 O2   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HO2    1 O2'
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PAG             18
HETNAM     PAG 2-PHOSPHO-D-GLYCERIC ACID
FORMUL      PAG    C3 H7 O7 P1

RESIDUE   PAH     15
CONECT      C1     4 C2   P    H11  H12
CONECT      C2     3 C1   N3   O2
CONECT      N3     3 C2   O3   HN3
CONECT      O3     2 N3   HO3
CONECT      O2     1 C2
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN3    1 N3
CONECT      HO3    1 O3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PAH             15
HETNAM     PAH PHOSPHONOACETOHYDROXAMIC ACID
FORMUL      PAH    C2 H6 N1 O5 P1

RESIDUE   PAI     48
CONECT      P1     4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HO2P
CONECT      O3P    2 P1   C6
CONECT      O4P    2 P1   HO7
CONECT      C6     4 O3P  C5  HC61 HC62
CONECT      C5     4 C6   O1   C4   HC5
CONECT      O1     2 C5   HO1
CONECT      C4     4 C5   O4   C3   HC4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   HC3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   HC2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   N1  HC11 HC12
CONECT      N1     3 C1   C7   C9
CONECT      C7     4 N1   C8  HC71 HC72
CONECT      C8     4 C7   O5   O6   HC8
CONECT      O5     2 C8   HO5
CONECT      O6     2 C8   HO6
CONECT      C9     4 N1   P2  HC91 HC92
CONECT      P2     4 C9   O5P  O6P  O7P
CONECT      O5P    1 P2
CONECT      O6P    2 P2  HO6P
CONECT      O7P    2 P2  HO7P
xxCONECT     HO2P    1 O2P
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC5    1 C5
CONECT      HO1    1 O1
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HO5    1 O5
CONECT      HO6    1 O6
CONECT     HC91    1 C9
CONECT     HC92    1 C9
xxCONECT     HO6P    1 O6P
xxCONECT     HO7P    1 O7P
xxCONECT      HO7    1 O4P
END   
HET    PAI             48
HETNAM     PAI {[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6-PHOSPHO
HETNAM   2 PAI NOOXY-HEXYL)-AMINO]-METHYL}-PHOSPHONIC ACID
FORMUL      PAI    C9 H23 N1 O13 P2

RESIDUE   PAJ     56
CONECT      P      4 O1P  O2P  O5'  O12
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O11    1 C11
CONECT      C11    3 O11  O12  C12
CONECT      O12    2 P    C11
CONECT      C12    4 C11  O13  C13  H12
CONECT      O13    2 C12  H13
CONECT      C13    4 C12  C14  C15  C16
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 C13  O14 H161 H162
CONECT      O14    2 C16  H14
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 O13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H14    1 O14
END   
HET    PAJ             56
HETNAM     PAJ PANTOYL ADENYLATE
FORMUL      PAJ    C16 H24 N5 O10 P1

RESIDUE   PAK     32
CONECT      N      3 C    C7   H1
CONECT      C      3 N    O    C1
CONECT      O      1 C
CONECT      C1     4 C    C2   H6   H7
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   C16
CONECT      C4     3 C3   N1   C12
CONECT      N1     3 C4   C5   H2
CONECT      C5     3 C2   N1   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 N    C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C4   C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  C16
CONECT      C15    2 C14  N2
CONECT      N2     1 C15
CONECT      C16    3 C3   C14  H5
CONECT      H1     1 N
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H2     1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C16
END   
HET    PAK             32
HETNAM     PAK 9-CYANO PAULLONE
FORMUL      PAK    C17 H11 N3 O1

RESIDUE   PAL     26
CONECT      P      4 O1P  O2P  O3P  C1P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C1P    4 P    C1  H1P1 H1P2
CONECT      C1     3 C1P  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   C2   HN2
CONECT      C2     4 N2   C4   C3   H2
CONECT      C4     3 C2   O2   O3
CONECT      O2     1 C4
CONECT      O3     2 C4   HO3
CONECT      C3     4 C2   C5   H31  H32
CONECT      C5     3 C3   O4   O5
CONECT      O4     1 C5
CONECT      O5     2 C5   HO5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO5    1 O5
END   
HET    PAL             26
HETNAM     PAL N-(PHOSPHONACETYL)-L-ASPARTIC ACID
FORMUL      PAL    C6 H10 N1 O8 P1

RESIDUE   PAM     48
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    PAM             48
HETNAM     PAM PALMITOLEIC ACID
FORMUL      PAM    C16 H30 O2

RESIDUE   PAN     28
CONECT      C2     4 C3   O2   C1   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C1     3 C2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   ON1  HN
CONECT      ON1    2 N    HO1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT      HO1    1 ON1
END   
HET    PAN             28
HETNAM     PAN 5-PHOSPHO-D-ARABINOHYDROXAMIC ACID
FORMUL      PAN    C5 H12 N1 O9 P1

RESIDUE   PAO     31
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   C1   HNE
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 NE   O1   C1P
CONECT      O1     1 C1
CONECT      C1P    4 C1   P    HP1  HP2
CONECT      P      4 C1P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HXT    1 OXT
CONECT      HP1    1 C1P
CONECT      HP2    1 C1P
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PAO             31
HETNAM     PAO N-(PHOSPHONOACETYL)-L-ORNITHINE
FORMUL      PAO    C7 H15 N2 O6 P1

RESIDUE   PAP     47
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P
CONECT      P      4 O3'  O1   O2   O3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    HO3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    PAP             47
HETNAM     PAP 3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE
FORMUL      PAP    C10 H16 N5 O13 P3

RESIDUE   PAQ     38
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    3 CG   O2   CE1
CONECT      O2     1 CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   N1
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      N1     3 CE2  N2   HN1
CONECT      N2     3 N1   C1   HN2
CONECT      C1     3 N2   C2   N3
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N3   H5
CONECT      N3     2 C1   C5
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HH     1 OH
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HXT    1 OXT
END   
HET    PAQ             38
HETNAM     PAQ 2-OXY-4-HYDROXY-5-(2-HYDRAZINOPYRIDINE)PHENYLALANINE
FORMUL      PAQ    C14 H16 N4 O4

RESIDUE   PAR     87
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 HN21 HN22
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41 HO41
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61 HO61
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  C13
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62 HO62
CONECT      C13    4 O52  C23  O43  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 HO23
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33  C14
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C13  C43
CONECT      C53    4 C43  O53 H531 H532
CONECT      O53    2 C53 HO53
CONECT      C14    4 O33  C24  O54  H14
CONECT      C24    4 C14  N24  C34  H24
CONECT      N24    3 C24 H241 H242
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34 HO34
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44 HO44
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  N64 H641 H642
CONECT      N64    3 C64 HN61 HN62
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     HN21    1 N21
CONECT     HN22    1 N21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT     HO41    1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT     HO62    1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     HO53    1 O53
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H44    1 C44
CONECT     HO44    1 O44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     HN61    1 N64
CONECT     HN62    1 N64
END   
HET    PAR             87
HETSYN     PAR PAROMOMYCIN I, AMMINOSIDIN, CATENULIN, CRESTOMYCIN, MON
HETSYN   2 PAR OMYCIN A, NEOMYCIN E
HETNAM     PAR PAROMOMYCIN
FORMUL      PAR    C23 H45 N5 O14

RESIDUE   PAS     21
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  O4
CONECT      OD1    1 CG
CONECT      P1     4 O1   O2   O3   O4
CONECT      O1     2 P1   HO1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O4     2 CG   P1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    PAS             21
HETSYN     PAS PHOSPHORYLATED ASPARTATE
HETNAM     PAS 2-AMINO-4-OXO-4-PHOSPHONOOXY-BUTYRIC ACID
FORMUL      PAS    C4 H8 N1 O7 P1

RESIDUE   PAT     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C    HXT
CONECT      P      4 CA   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PAT             32
HETNAM     PAT ALPHA-PHOSPHONO-TRYPTOPHAN
FORMUL      PAT    C11 H13 N2 O5 P1

RESIDUE   PAU     32
CONECT      O2     2 C2   HO
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     4 O2   C1   H21  H22
CONECT      C3     4 C1   H31  H32  H33
CONECT      C4     4 C1   H41  H42  H43
CONECT      C5     4 C1   O5'  C6   H5
CONECT      O5'    2 C5   H5'
CONECT      C6     3 C5   O6'  N
CONECT      O6'    1 C6
CONECT      N      3 C6   C8   H
CONECT      C8     4 N    C9   H81  H82
CONECT      C9     4 C8   C    H91  H92
CONECT      C      3 C9   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      HO     1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H5     1 C5
CONECT      H5'    1 O5'
CONECT      H      1 N
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HXT    1 OXT
END   
HET    PAU             32
HETSYN     PAU N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANIN
HETSYN   2 PAU E
HETNAM     PAU PANTOTHENOIC ACID
FORMUL      PAU    C9 H17 N1 O5

RESIDUE   PAV     20
CONECT      O3     2 C4   HO3
CONECT      C4     4 O3   C11  O5   C8
CONECT      C11    4 C4  H111 H112 H113
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C7   H61  H62
CONECT      C7     4 C6   O12  C8   H7
CONECT      O12    2 C7   H12
CONECT      C8     4 C4   C7   O1   O13
CONECT      O1     2 C8   HO1
CONECT      O13    2 C8   H13
CONECT      HO3    1 O3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H12    1 O12
CONECT      HO1    1 O1
CONECT      H13    1 O13
END   
HET    PAV             20
HETNAM     PAV (2R,4S)-2-METHYL-2,3,3,4-TETRAHYDROXYTETRAHYDROFURAN
FORMUL      PAV    C5 H10 O5

RESIDUE   PAX     78
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O1B  O2B  O3A  O3
CONECT      O1B    1 PB
CONECT      O2B    1 PB
CONECT      O3A    2 PA   PB
CONECT      PG     4 O1G  O2G  O3G  O3'
CONECT      O1G    2 PG   H1G
CONECT      O2G    2 PG   HO1
CONECT      O3G    1 PG
CONECT      N9A    3 C4A  C8A  C1'
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9A  O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 PG   C3'
CONECT      O5     2 C5   PD
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1
CONECT      C1     4 O4   C2   N1T  H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 PB   C3
CONECT      PD     4 O5   O1D  O2D  O3D
CONECT      O1D    2 PD   HO2
CONECT      O2D    2 PD   H2D
CONECT      O3D    1 PD
CONECT      N1T    3 C1   C6T  C2T
CONECT      C6T    3 N1T  C5T  H6T
CONECT      C2T    3 N1T  O2T  N3T
CONECT      O2T    1 C2T
CONECT      N3T    3 C2T  C4T  H3T
CONECT      C4T    3 N3T  O4T  C5T
CONECT      O4T    1 C4T
CONECT      C5T    3 C6T  C4T  CM5
CONECT      CM5    4 C5T HM51 HM52 HM53
xxCONECT      H1G    1 O1G
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H3'    1 C3'
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
xxCONECT      H2D    1 O2D
CONECT      H6T    1 C6T
CONECT      H3T    1 N3T
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
xxCONECT      HO1    1 O2G
xxCONECT      HO2    1 O1D
END   
HET    PAX             78
HETNAM     PAX 5'-PHOSPHOTHYMIDINE (3'-5')-PYROPHOSPHATE ADENOSINE 3'-
HETNAM   2 PAX PHOSPHATE
FORMUL      PAX    C20 H27 N7 O20 P4 2-

RESIDUE    PB      1
END   
HET    PB               1
HETNAM     PB  LEAD (II) ION
FORMUL      PB     Pb1 2+

RESIDUE   PB1     36
CONECT      O3     2 C8   HO3
CONECT      C8     3 O3   O4   C7
CONECT      O4     1 C8
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C3   H61  H62
CONECT      C3     4 C6   C2   C4   H3
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     3 C2  HN11 HN12
CONECT      C4     4 C3   C9   C5   H4
CONECT      C9     4 C4   C10  H91  H92
CONECT      C10    3 C9   O1   O2
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT      C5     4 C4   C11  H51  H52
CONECT      C11    4 C5   N12 H111 H112
CONECT      N12    3 C11 H121 H122
CONECT      HO3    1 O3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO2    1 O2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    PB1             36
HETNAM     PB1 3-(2-AMINOETHYL)-4-(AMINOMETHYL)HEPTANEDIOIC ACID
FORMUL      PB1    C10 H20 N2 O4

RESIDUE   PB3     50
CONECT      C1     3 C2   N6   C15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C9   N4
CONECT      N6     2 C1   C5
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C4   H81  H82  H83
CONECT      C9     3 C3   N10  O42
CONECT      C11    4 C12  N10 H111 H112
CONECT      C12    3 C11  C30  C34
CONECT      C15    3 C1   N16  O41
CONECT      C21    3 C18  C4   H21
CONECT      C24    3 C23  C25  H24
CONECT      C30    3 C12  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C6   H32
CONECT      C34    3 C12  C6   H34
CONECT      N4     2 C3   C5
CONECT      C5     3 N6   N4   H5
CONECT      N10    3 C9   C11  H10
CONECT      N16    3 C15  C17  H16
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    3 C21  C17  C25
CONECT      C4     3 C8   C21  C23
CONECT      C23    3 C24  C4   H23
CONECT      C25    3 C24  C18  H25
CONECT      C6     3 C7   C32  C34
CONECT      O41    1 C15
CONECT      O42    1 C9
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H5     1 C5
CONECT      H10    1 N10
CONECT      H16    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    PB3             50
HETSYN     PB3 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAM
HETSYN   2 PB3 IDE)
HETNAM     PB3 N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE
FORMUL      PB3    C22 H22 N4 O2

RESIDUE   PB4     50
CONECT      C1     3 C2   C12  N2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C9   N1
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     3 C3   N3   O2
CONECT      C10    4 C11  N3  H101 H102
CONECT      C11    3 C10  C19  C22
CONECT      C12    3 C1   N4   O1
CONECT      C13    4 C14  N4  H131 H132
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C6   H15
CONECT      C16    3 C6   C17  F2
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C4   F1
CONECT      C22    3 C11  C4   H22
CONECT      N1     2 C3   C5
CONECT      C5     3 N1   N2   H5
CONECT      N2     2 C1   C5
CONECT      N3     3 C9   C10  HN3
CONECT      N4     3 C12  C13  HN4
CONECT      C6     3 C8   C15  C16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C4     3 C7   C21  C22
CONECT      O1     1 C12
CONECT      O2     1 C9
CONECT      F1     1 C21
CONECT      F2     1 C16
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    PB4             50
HETSYN     PB4 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL
HETSYN   2 PB4 -BENZYLAMIDE)
HETNAM     PB4 N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBO
HETNAM   2 PB4 XAMIDE
FORMUL      PB4    C22 H20 F2 N4 O2

RESIDUE   PB5     42
CONECT      C1     3 C2   N6   C15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C9   N4
CONECT      N6     2 C1   C5
CONECT      C9     3 C3   N10  O42
CONECT      C11    4 C12  N10 H111 H112
CONECT      C12    3 C11  C30  C34
CONECT      C15    3 C1   N16  O41
CONECT      C21    3 C18  N22  H21
CONECT      C24    3 C23  C25  H24
CONECT      C30    3 C12  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  N33  H32
CONECT      C34    3 C12  N33  H34
CONECT      N4     2 C3   C5
CONECT      C5     3 N6   N4   H5
CONECT      N10    3 C9   C11  H10
CONECT      N16    3 C15  C17  H16
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    3 C21  C17  C25
CONECT      N22    2 C21  C23
CONECT      C23    3 C24  N22  H23
CONECT      C25    3 C24  C18  H25
CONECT      N33    2 C32  C34
CONECT      O41    1 C15
CONECT      O42    1 C9
CONECT      H2     1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H5     1 C5
CONECT      H10    1 N10
CONECT      H16    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    PB5             42
HETSYN     PB5 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETH
HETSYN   2 PB5 YL)-AMIDE]
HETNAM     PB5 N,N'-BIS(PYRIDIN-3-YLMETHYL)PYRIMIDINE-4,6-DICARBOXAMID
HETNAM   2 PB5 E
FORMUL      PB5    C18 H16 N6 O2

RESIDUE   PBA     22
CONECT      B      3 O1   O2   CA
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      CA     4 B    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    PBA             22
HETNAM     PBA PHENYLETHANE BORONIC ACID
FORMUL      PBA    C8 H11 B1 O2

RESIDUE   PBB     27
CONECT      CA     4 C    N    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C7
CONECT      BR     1 C4
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 BR   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 SG   C1   H71  H72
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    PBB             27
HETNAM     PBB S-(4-BROMOBENZYL)CYSTEINE
FORMUL      PBB    C10 H12 Br1 N1 O2 S1

RESIDUE   PBC     16
CONECT      B      3 O1   O2   CA
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      CG1    3 CD1  CB1  HG1
CONECT      CD1    3 CG1  CG2  HD1
CONECT      CG2    3 CD1  CB2  HG2
CONECT      CB2    3 CG2  CA   HB2
CONECT      CA     3 B    CB2  CB1
CONECT      CB1    3 CG1  CA   HB1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HG1    1 CG1
CONECT      HD1    1 CD1
CONECT      HG2    1 CG2
CONECT      HB2    1 CB2
CONECT      HB1    1 CB1
END   
HET    PBC             16
HETNAM     PBC PHENYL BORONIC ACID
FORMUL      PBC    C6 H7 B1 O2

RESIDUE   PBE     24
CONECT      N      4 CD   CA   CE   CF
CONECT      CD     4 N    CG   HD1  HD2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CE     4 N    HE1  HE2  HE3
CONECT      CF     4 N    HF1  HF2  HF3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HF3    1 CF
CONECT      HXT    1 OXT
END   
HET    PBE             24
HETSYN     PBE PROLINE BETAINE
HETNAM     PBE 1,1-DIMETHYL-PROLINIUM
FORMUL      PBE    C7 H14 N1 O2 1+

RESIDUE   PBF     35
CONECT      N      3 CA   H    H2
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 N    C    CB   HCA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CN1
CONECT      CN1    3 CZ   ON2  CT
CONECT      ON2    1 CN1
CONECT      CT     3 CN1  CI1  CI2
CONECT      CI1    3 CT   CK1  HI1
CONECT      CI2    3 CT   CK2  HI2
CONECT      CK1    3 CI1  CL   HK1
CONECT      CK2    3 CI2  CL   HK2
CONECT      CL     3 CK1  CK2  HCL
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HI1    1 CI1
CONECT      HI2    1 CI2
CONECT      HK1    1 CK1
CONECT      HK2    1 CK2
CONECT      HCL    1 CL
CONECT      HXT    1 OXT
END   
HET    PBF             35
HETNAM     PBF PARA-(BENZOYL)-PHENYLALANINE
FORMUL      PBF    C16 H15 N1 O3

RESIDUE   PBG     30
CONECT      CHA    4 C1A  N1  HHA2 HHA1
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  C3A  C5A
CONECT      C3A    3 C2A  C4A  C7A
CONECT      C4A    3 C3A  NA  H4A1
CONECT      NA     3 C1A  C4A  HA
CONECT      C5A    4 C2A  C6A H5A2 H5A1
CONECT      C6A    3 C5A  O1A  O2A
CONECT      O1A    1 C6A
CONECT      O2A    2 C6A H2AO
CONECT      C7A    4 C3A  C8A H7A2 H7A1
CONECT      C8A    4 C7A  C9A H8A2 H8A1
CONECT      C9A    3 C8A  O3A  O4A
CONECT      O3A    1 C9A
CONECT      O4A    2 C9A H4AO
CONECT      N1     3 CHA  H12  H11
CONECT     HHA2    1 CHA
CONECT     HHA1    1 CHA
CONECT     H4A1    1 C4A
CONECT      HA     1 NA
CONECT     H5A2    1 C5A
CONECT     H5A1    1 C5A
xxCONECT     H2AO    1 O2A
CONECT     H7A2    1 C7A
CONECT     H7A1    1 C7A
CONECT     H8A2    1 C8A
CONECT     H8A1    1 C8A
xxCONECT     H4AO    1 O4A
CONECT      H12    1 N1
CONECT      H11    1 N1
END   
HET    PBG             30
HETSYN     PBG 2-AMINOMETHYLPYRROL-3-ACETIC ACID 4-PROPIONIC ACID; POR
HETSYN   2 PBG PHOBILINOGEN; 5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRR
HETSYN   3 PBG OLE-3-PROPANOIC ACID
HETNAM     PBG 3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]PRO
HETNAM   2 PBG PANOIC ACID
FORMUL      PBG    C10 H14 N2 O4

RESIDUE   PBI     34
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1  HA11 HA12
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   HC3
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD1  CD2  HG2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     1 CZ
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HC3    1 C3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    PBI             34
HETNAM     PBI [2-AMINOMETHYL-5-OXO-4-(4-OXO-CYCLOHEXA-2,5-DIENYLMETHY
HETNAM   2 PBI L)-4,5-DIHYDRO-IMIDAZOL-1-YL] -ACETALDEHYDE
FORMUL      PBI    C13 H15 N3 O3

RESIDUE   PBM     13
CONECT      PB     3 C1   C2   C3
CONECT      C1     4 PB   H11  H12  H13
CONECT      C2     4 PB   H21  H22  H23
CONECT      C3     4 PB   H31  H32  H33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    PBM             13
HETNAM     PBM TRIMETHYL LEAD ION
FORMUL      PBM    C3 H9 Pb1 1+

RESIDUE   PBN     26
CONECT      C1     4 C2   N    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C1'  H41  H42
CONECT      C1'    3 C4   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N      3 C1   HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    PBN             26
HETNAM     PBN 4-PHENYLBUTYLAMINE
FORMUL      PBN    C10 H15 N1

RESIDUE   PBO     22
CONECT      C10    4 C11 H103 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  O13
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N1'  H17
CONECT      N1'    2 C17  C18
CONECT      C18    3 C14  N1'  H18
CONECT      O13    1 C13
CONECT     H103    1 C10
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    PBO             22
HETNAM     PBO 1-PYRIDIN-3-YLBUTAN-1-ONE
FORMUL      PBO    C9 H11 N1 O1

RESIDUE   PBP     17
CONECT      CH     4 CR   HH1  HH2  HH3
CONECT      CG     3 CD1  CD2  CR
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  BR
CONECT      BR     1 CZ
CONECT      CR     3 CH   CG   O
CONECT      O      1 CR
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
END   
HET    PBP             17
HETNAM     PBP 1-(4-BROMO-PHENYL)-ETHANONE
FORMUL      PBP    C8 H7 Br1 O1

RESIDUE   PBR     13
CONECT      BR1    1 C1
CONECT      BR2    1 C2
CONECT      BR3    1 C3
CONECT      BR4    1 C4
CONECT      BR5    1 C5
CONECT      O1     2 C6   H1
CONECT      C1     3 BR1  C2   C6
CONECT      C2     3 BR2  C1   C3
CONECT      C3     3 BR3  C2   C4
CONECT      C4     3 BR4  C3   C5
CONECT      C5     3 BR5  C4   C6
CONECT      C6     3 O1   C1   C5
CONECT      H1     1 O1
END   
HET    PBR             13
HETNAM     PBR PENTABROMOPHENOL
FORMUL      PBR    C6 H1 Br5 O1

RESIDUE   PBS    105
CONECT      C17    4 C16 H171 H172 H173
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O32  C2   H3
CONECT      O32    2 C3   H32
CONECT      C2     4 C3   O1   C1   H2
CONECT      O1     2 C2   HO1
CONECT      C1     4 C2   N    C    H1
CONECT      N      3 C1   C18  HN
CONECT      C18    3 N    O2   C19
CONECT      O2     1 C18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C      4 C1   OC1  H1A  H2A
CONECT      OC1    2 C    CG1
CONECT      CG1    4 OC1  OG   CG2  HG1
CONECT      OG     2 CG1  CG
CONECT      CG     4 OG   CG5  CG4  HG
CONECT      CG5    4 CG   OG6 HG51 HG52
CONECT      OG6    2 CG5  HG6
CONECT      CG4    4 CG   OG5  CG3  HG4
CONECT      OG5    2 CG4  HG5
CONECT      CG3    4 CG4  OG4  CG2  HG3
CONECT      OG4    2 CG3  H4
CONECT      CG2    4 CG1  CG3  OG3  HG2
CONECT      OG3    2 CG2  H5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H32    1 O32
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      HN     1 N
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H1A    1 C
CONECT      H2A    1 C
CONECT      HG1    1 CG1
CONECT      HG     1 CG
CONECT     HG51    1 CG5
CONECT     HG52    1 CG5
CONECT      HG6    1 OG6
CONECT      HG4    1 CG4
CONECT      HG5    1 OG5
CONECT      HG3    1 CG3
CONECT      H4     1 OG4
CONECT      HG2    1 CG2
CONECT      H5     1 OG3
END   
HET    PBS            105
HETNAM     PBS (2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]
HETNAM   2 PBS -2-AMINO-OCTADECANE-3,4-DIOL
FORMUL      PBS    C32 H63 N1 O9

RESIDUE   PBT     38
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5M  C6   H5
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     4 N1   C5  H6C1 H6C2
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    PBT             38
HETNAM     PBT [3-HYDROXY-5-(5-METHYL-2,4-DIOXOTETRAHYDRO-1(2H)-PYRIMI
HETNAM   2 PBT DINYL)TETRAHYDRO-2-FURANYL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      PBT    C10 H17 N2 O8 P1

RESIDUE   PBU     72
CONECT      P1     4 O1   OP1  OP2  OP3
CONECT      P4     4 O4   O41  O42  O43
CONECT      P5     4 O5   O51  O52  O53
CONECT      C3'    4 C2'  OP1 H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  C7
CONECT      C1'    4 C2'  O1' H1'1 H1'2
CONECT      O1'    2 C1'  C11
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 P1   C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H02
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   H03
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 P4   C4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 P5   C5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   H06
CONECT      C7     3 O2'  O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   H11  H12  H13
CONECT      C11    3 O1'  O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O41    1 P4
CONECT      O42    2 P4   H42
CONECT      O43    2 P4   H43
CONECT      O51    1 P5
CONECT      O52    2 P5   H52
CONECT      O53    2 P5   H53
CONECT      OP1    2 P1   C3'
CONECT      OP2    1 P1
CONECT      OP3    2 P1   HP3
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H02    1 O2
CONECT      H3     1 C3
CONECT      H03    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H06    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
xxCONECT      H42    1 O42
xxCONECT      H43    1 O43
xxCONECT      H52    1 O52
xxCONECT      H53    1 O53
xxCONECT      HP3    1 OP3
END   
HET    PBU             72
HETNAM     PBU (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDR
HETNAM   2 PBU OXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}
HETNAM   3 PBU PROPANE-1,2-DIYL DIBUTANOATE
FORMUL      PBU    C17 H33 O19 P3

RESIDUE   PBZ     20
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     3 C7  HN31 HN32
CONECT      C7     3 N2   N3   C4
CONECT      C4     3 C7   C3   C5
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C4   C2   H3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   N1
CONECT      N1     3 C1  HN11 HN12
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    PBZ             20
HETNAM     PBZ P-AMINO BENZAMIDINE
FORMUL      PBZ    C7 H10 N3 1+

RESIDUE    PC     26
CONECT      P1     4 O1   O3   O4   O2
CONECT      O1     1 P1
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   H11  H12
CONECT      C2     4 C1   N1   H21  H22
CONECT      N1     4 C2   C3   C4   C5
CONECT      C3     4 N1   H31  H32  H33
CONECT      C4     4 N1   H41  H42  H43
CONECT      C5     4 N1   H51  H52  H53
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    PC              26
HETNAM     PC  PHOSPHOCHOLINE
FORMUL      PC     C5 H15 N1 O4 P1 1+

RESIDUE   PC0     42
CONECT      C1     3 N2   C6   N8
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   CL7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL7    4 C4  HL71 HL72 HL73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     3 N8   S9   N10
CONECT      S9     1 C9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  N14  C18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O17
CONECT      C18    3 C13  C17  F18
CONECT      O17    2 C17  CA
CONECT      CA     4 O17  CB   HA1  HA2
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      F18    1 C18
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HL71    1 CL7
CONECT     HL72    1 CL7
CONECT     HL73    1 CL7
CONECT      HN8    1 N8
CONECT     HN10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    PC0             42
HETNAM     PC0 1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLP
HETNAM   2 PC0 YRIDIN-2-YL)THIOUREA
FORMUL      PC0    C16 H19 F1 N4 O1 S1

RESIDUE   PC1    142
CONECT      O12    1 P
CONECT      P      4 O12  O14  O13  O11
CONECT      O14    1 P
CONECT      O13    2 P    C11
CONECT      C11    4 O13  C12 H111 H112
CONECT      C12    4 C11  N   H121 H122
CONECT      N      4 C12  C13  C14  C15
CONECT      C13    4 N   H131 H132 H133
CONECT      C14    4 N   H141 H142 H143
CONECT      C15    4 N   H151 H152 H153
CONECT      O11    2 P    C1
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   O21  C3   H2
CONECT      O21    2 C2   C21
CONECT      C21    3 O21  O22  C22
CONECT      O22    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C2A H291 H292
CONECT      C2A    4 C29  C2B H2A1 H2A2
CONECT      C2B    4 C2A  C2C H2B1 H2B2
CONECT      C2C    4 C2B  C2D H2C1 H2C2
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    4 C2D  C2F H2E1 H2E2
CONECT      C2F    4 C2E  C2G H2F1 H2F2
CONECT      C2G    4 C2F  C2H H2G1 H2G2
CONECT      C2H    4 C2G  C2I H2H1 H2H2
CONECT      C2I    4 C2H H2I1 H2I2 H2I3
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      C31    3 O31  O32  C32
CONECT      O32    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C3A H391 H392
CONECT      C3A    4 C39  C3B H3A1 H3A2
CONECT      C3B    4 C3A  C3C H3B1 H3B2
CONECT      C3C    4 C3B  C3D H3C1 H3C2
CONECT      C3D    4 C3C  C3E H3D1 H3D2
CONECT      C3E    4 C3D  C3F H3E1 H3E2
CONECT      C3F    4 C3E  C3G H3F1 H3F2
CONECT      C3G    4 C3F  C3H H3G1 H3G2
CONECT      C3H    4 C3G  C3I H3H1 H3H2
CONECT      C3I    4 C3H H3I1 H3I2 H3I3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2H1    1 C2H
CONECT     H2H2    1 C2H
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H2I3    1 C2I
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H3H1    1 C3H
CONECT     H3H2    1 C3H
CONECT     H3I1    1 C3I
CONECT     H3I2    1 C3I
CONECT     H3I3    1 C3I
END   
HET    PC1            142
HETSYN     PC1 3-SN-PHOSPHATIDYLCHOLINE
HETNAM     PC1 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      PC1    C44 H88 N1 O8 P1

RESIDUE   PC2    143
CONECT      C1     4 C2   O3P  H12  H11
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H32  H31
CONECT      C4     4 C5   O4P  H42  H41
CONECT      C5     4 C4   N    H52  H51
CONECT      C6     4 N    H63  H62  H61
CONECT      C7     4 N    H73  H72  H71
CONECT      C8     4 N    H83  H82  H81
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C18  C20 H192 H191
CONECT      C20    4 C19  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24 H232 H231
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    4 C24  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27 H283 H282 H281
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33 H322 H321
CONECT      C33    4 C32  C34 H332 H331
CONECT      C34    4 C33  C35 H342 H341
CONECT      C35    4 C34  C36 H352 H351
CONECT      C36    4 C35  C37 H362 H361
CONECT      C37    4 C36  C38 H372 H371
CONECT      C38    4 C37  C39 H382 H381
CONECT      C39    4 C38  C40 H392 H391
CONECT      C40    4 C39  C41 H402 H401
CONECT      C41    4 C40  C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43  C45 H442 H441
CONECT      C45    4 C44  C46 H452 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46  C48 H472 H471
CONECT      C48    4 C47 H483 H482 H481
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O31    1 C31
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H63    1 C6
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H73    1 C7
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H83    1 C8
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H283    1 C28
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT     H483    1 C48
CONECT     H482    1 C48
CONECT     H481    1 C48
xxCONECT     HOP2    1 O2P
END   
HET    PC2            143
HETNAM     PC2 DI-STEAROYL-3-SN-PHOSPHATIDYLCHOLINE
FORMUL      PC2    C44 H89 N1 O8 P1 1+

RESIDUE   PC3     85
CONECT      CO3    4 N2B  N4B  N6B  N8B
CONECT      C      3 C1   C2C  C14
CONECT      C1     3 C    C2A  C9
CONECT      C2A    3 C1   N2B  CA
CONECT      N2B    3 CO3  C2A  C2C
CONECT      C2C    3 C    N2B  CD
CONECT      CA     3 C2A  C4C  HA
CONECT      C4C    3 CA   C2   N4B
CONECT      C2     3 C4C  C3   C12
CONECT      C3     3 C2   C4A  C8
CONECT      C4A    3 C3   N4B  CB
CONECT      N4B    3 CO3  C4C  C4A
CONECT      CB     3 C4A  C6C  HB
CONECT      C6C    3 CB   C4   N6B
CONECT      C4     3 C6C  C5   C18
CONECT      C5     3 C4   C6A  C11
CONECT      C6A    3 C5   N6B  CC
CONECT      N6B    3 CO3  C6C  C6A
CONECT      CC     3 C6A  C8C  HC
CONECT      C8C    3 CC   C6   N8B
CONECT      C6     3 C8C  C7   C16
CONECT      C7     3 C6   C8A  C10
CONECT      C8A    3 C7   N8B  CD
CONECT      N8B    3 CO3  C8C  C8A
CONECT      CD     3 C2C  C8A  HD
CONECT      C8     4 C3   H81  H82  H83
CONECT      C9     4 C1   H91  H92  H93
CONECT      C10    4 C7  H101 H102 H103
CONECT      C11    4 C5  H111 H112 H113
CONECT      C12    4 C2   CX5 H121 H122
CONECT      CX5    4 C12  C22 H221 H222
CONECT      C14    4 C    C15 H141 H142
CONECT      C15    4 C14  C21 H151 H152
CONECT      C16    4 C6   C17 H161 H162
CONECT      C17    4 C16  C24 H171 H172
CONECT      C18    4 C4   C19 H181 H182
CONECT      C19    4 C18  C23 H192 H191
CONECT      C21    3 C15  O1   O2
CONECT      O1     1 C21
CONECT      O2     2 C21  HO2
CONECT      C22    3 CX5  O3   O22
CONECT      O3     1 C22
CONECT      O22    2 C22 HO22
CONECT      C23    3 C19  O23  O4
CONECT      O23    2 C23 HO32
CONECT      O4     1 C23
CONECT      C24    3 C17  O5   O6
CONECT      O5     1 C24
CONECT      O6     2 C24  HO6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HC     1 CC
CONECT      HD     1 CD
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 CX5
CONECT     H222    1 CX5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT      HO2    1 O2
xxCONECT     HO22    1 O22
CONECT     HO32    1 O23
CONECT      HO6    1 O6
END   
HET    PC3             85
HETNAM     PC3 COPROPORPHYRIN I CONTAINING CO(III)
FORMUL      PC3    C36 H36 Co1 N4 O8

RESIDUE   PC4      5
CONECT      PT     4 CL1  CL2  CL3  CL4
CONECT      CL1    1 PT
CONECT      CL2    1 PT
CONECT      CL3    1 PT
CONECT      CL4    1 PT
END   
HET    PC4              5
HETNAM     PC4 TETRACHLOROPLATINATE(II)
FORMUL      PC4    Cl4 Pt1 2-

RESIDUE   PC5     64
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    3 C11  O7   O6
CONECT      O7     1 C10
CONECT      O6     2 C10  C9
CONECT      C9     4 O6   C8   H91  H92
CONECT      C8     4 C9   O5   C7   H8
CONECT      O5     2 C8   C15
CONECT      C15    3 O5   O8   C16
CONECT      O8     1 C15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      C7     4 C8   O1   H71  H72
CONECT      O1     2 C7   P1
CONECT      P1     4 O1   S2   S3   O4
CONECT      S2     1 P1
CONECT      S3     1 P1
CONECT      O4     2 P1   C5
CONECT      C5     4 O4   C4   H51  H52
CONECT      C4     4 C5   N1   H41  H42
CONECT      N1     4 C4   C1   C2   C3
CONECT      C1     4 N1   H11  H12  H13
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     4 N1   H31  H32  H33
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    PC5             64
HETNAM     PC5 1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE
FORMUL      PC5    C18 H36 N1 O6 P1 S2

RESIDUE   PC6    145
CONECT      OP2    1 P
CONECT      P      4 OP2  OP3  OP4  OP1
CONECT      OP3    1 P
CONECT      OP4    2 P    CE1
CONECT      CE1    4 OP4  CE2 HE11 HE12
CONECT      CE2    4 CE1  NM3 HE21 HE22
CONECT      NM3    4 CE2  CM3  CM2  CM1
CONECT      CM3    4 NM3 HM31 HM32 HM33
CONECT      CM2    4 NM3 HM21 HM22 HM23
CONECT      CM1    4 NM3 HM11 HM12 HM13
CONECT      OP1    2 P    C39
CONECT      C39    4 OP1  C38 H391 H392
CONECT      C38    4 C39  C40  O38  H38
CONECT      C40    4 C38  O40 H401 H402
CONECT      O40    2 C40  C26
CONECT      C26    3 O40  O26  C27
CONECT      O26    1 C26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      O38    2 C38  C1
CONECT      C1     3 O38  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    PC6            145
HETNAM     PC6 7-[(DODECANOYLOXY)METHYL]-4-HYDROXY-N,N,N-TRIMETHYL-9-O
HETNAM   2 PC6 XO-3,5,8-TRIOXA-4-PHOSPHADOTRIACONTAN-1-AMINIUM 4-OXIDE
FORMUL      PC6    C45 H90 N1 O8 P1

RESIDUE   PC7    137
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      N      4 C5   C7   C8   C6
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C6     4 N    H61  H62  H63
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO1P    1 O1P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PC7            137
HETSYN     PC7 PHOSPHATIDYLCHOLINE; 1-PALMITOYL-2-STEAROYL-PC
HETNAM     PC7 (7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)M
HETNAM   2 PC7 ETHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXID
HETNAM   3 PC7 E
FORMUL      PC7    C42 H85 N1 O8 P1 1+

RESIDUE   PC8     83
CONECT      O1     2 P1   H1P
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      N1     4 C2   C3   C4   C5
CONECT      C3     4 N1   H5   H6   H7
CONECT      C4     4 N1   H8   H9   H10
CONECT      C5     4 N1   H11  H12  H13
CONECT      O4     2 P1   C6
CONECT      C6     4 O4   C7   H14  H15
CONECT      C7     4 C6   C8   O7   H16
CONECT      C8     4 C7   O5   H17  H18
CONECT      O5     2 C8   C9
CONECT      C9     3 O5   O6   C10
CONECT      O6     1 C9
CONECT      C10    4 C9   C11  H19  H20
CONECT      C11    4 C10  C12  H21  H22
CONECT      C12    4 C11  C13  H23  H24
CONECT      C13    4 C12  C14  H25  H26
CONECT      C14    4 C13  C15  H27  H28
CONECT      C15    4 C14  C16  H29  H30
CONECT      C16    4 C15  H31  H32  H33
CONECT      O7     2 C7   C17
CONECT      C17    3 O7   O8   C18
CONECT      O8     1 C17
CONECT      C18    4 C17  C19  H34  H35
CONECT      C19    4 C18  C20  H36  H37
CONECT      C20    4 C19  C21  H38  H39
CONECT      C21    4 C20  C22  H40  H41
CONECT      C22    4 C21  C23  H42  H43
CONECT      C23    4 C22  C24  H44  H45
CONECT      C24    4 C23  H46  H47  H48
xxCONECT      H1P    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H34    1 C18
CONECT      H35    1 C18
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C20
CONECT      H39    1 C20
CONECT      H40    1 C21
CONECT      H41    1 C21
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C23
CONECT      H45    1 C23
CONECT      H46    1 C24
CONECT      H47    1 C24
CONECT      H48    1 C24
END   
HET    PC8             83
HETNAM     PC8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      PC8    C24 H49 N1 O8 P1 1+

RESIDUE   PC9    137
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  BR2  C36  H37
CONECT      BR2    1 C37
CONECT      C36    4 C37  BR1  C35  H36
CONECT      BR1    1 C36
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      N      4 C5   C7   C8   C6
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C6     4 N    H61  H62  H63
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PC9            137
HETSYN     PC9 6,7-DIBROMO-PHOSPHATIDYLCHOLINE
HETNAM     PC9 (7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-
HETNAM   2 PC9 7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA
HETNAM   3 PC9 N-1-AMINIUM 4-OXIDE
FORMUL      PC9    C42 H83 Br2 N1 O8 P1 1+

RESIDUE   PCA     16
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 N    CG   OE
CONECT      OE     1 CD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    PCA             16
HETNAM     PCA PYROGLUTAMIC ACID
FORMUL      PCA    C5 H7 N1 O3

RESIDUE   PCB     34
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   CL5  C6
CONECT      CL5    1 C5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C4   O1   O2   CM
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      CM     4 S    HM1  HM2  HM3
CONECT      C1'    3 C1   C2'  C6'
CONECT      C2'    3 C1' CL2'  C3'
CONECT     CL2'    1 C2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  S'
CONECT      C5'    3 C4' CL5'  C6'
CONECT     CL5'    1 C5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      S'     4 C4'  O1'  O2'  CM'
CONECT      O1'    1 S'
CONECT      O2'    1 S'
CONECT      CM'    4 S'  HM'1 HM'2 HM'3
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
END   
HET    PCB             34
HETNAM     PCB 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHEN
HETNAM   2 PCB YL
FORMUL      PCB    C14 H10 Cl4 O4 S2

RESIDUE   PCC     16
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 N    CG   OE1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OE1    1 CD
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    PCC             16
HETSYN     PCC PYROGLUTAMIC ACID
HETNAM     PCC 5-OXOPROLINE
FORMUL      PCC    C5 H7 N1 O3

RESIDUE   PCD     74
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   H42  H41
CONECT      C1'    4 N1   C2D  O4D  H1'
CONECT      C2D    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2D H2O1
CONECT      C3'    4 C2D  C4D  O3'  H3'
CONECT      C4D    4 C3'  O4D  C5'  H4D
CONECT      O4D    2 C1'  C4D
CONECT      O3'    2 C3' H3O1
CONECT      C5'    4 C4D  O5' H5'2 H5'1
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C10
CONECT      C10    4 O3B  C9' H102 H101
CONECT      C9'    4 C10  C8'  O9'  H9'
CONECT      C8'    3 C9'  S8'  C7'
CONECT      S8'    2 C8'  MO
CONECT      C7'    3 C8'  S7'  C6'
CONECT      S7'    2 C7'  MO
CONECT      C6'    4 C7'  C7   N5'  H6'
CONECT      C7     4 C6'  O9'  N8'  H7
CONECT      O9'    2 C9'  C7
CONECT      N5'    3 C6'  C4A  H5'
CONECT      C4A    3 N5'  C4B  C4'
CONECT      N8'    3 C7   C4B  H8'
CONECT      C4B    3 C4A  N8'  N1'
CONECT      N1'    2 C4B  C2'
CONECT      C2'    3 N1'  N2'  N3'
CONECT      N2'    3 C2' H2'2 H2'1
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C4A  N3'  O4'
CONECT      O4'    2 C4'  H4'
CONECT      OR1    3 MO  HR11 HR12
CONECT      OM2    1 MO
CONECT      OM1    1 MO
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H42    1 N4
CONECT      H41    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2D
CONECT     H2O1    1 O2'
CONECT      H3'    1 C3'
CONECT      H4D    1 C4D
CONECT     H3O1    1 O3'
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      H9'    1 C9'
CONECT      H6'    1 C6'
CONECT      H7     1 C7
CONECT      H5'    1 N5'
CONECT      H8'    1 N8'
CONECT     H2'2    1 N2'
CONECT     H2'1    1 N2'
CONECT      H4'    1 O4'
CONECT     HR11    1 OR1
CONECT     HR12    1 OR1
END   
HET    PCD             74
HETSYN     PCD MOLYBDENUM COFACTOR; MOCO
HETNAM     PCD (MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MO
HETNAM   2 PCD LYBDENUM(V)
FORMUL      PCD    C19 H26 Mo1 N8 O16 P2 S2

RESIDUE   PCE     44
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   CA2  HM1  HM2
CONECT      CA2    4 CM   CB2  C    HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    2 CB2  CD3
CONECT      CD3    2 CG2 HD31
CONECT      C      3 CA2  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HD31    1 CD3
CONECT      HXT    1 OXT
END   
HET    PCE             44
HETNAM     PCE 2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC A
HETNAM   2 PCE CID
FORMUL      PCE    C15 H25 N1 O3

RESIDUE   PCF    130
CONECT      N      4 C12  C13  C14  C15
CONECT      P      4 O11  O12  O13  O14
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    2 P    C11
CONECT      O14    1 P
CONECT      C11    4 O13  C12 H111 H112
CONECT      C12    4 N    C11 H121 H122
CONECT      C13    4 N   H131 H132 H133
CONECT      C14    4 N   H141 H142 H143
CONECT      C15    4 N   H151 H152 H153
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   C3   O21  H21
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C47 H301 H302
CONECT      C47    4 C30  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51 H521 H522 H523
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45 H461 H462 H463
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
END   
HET    PCF            130
HETNAM     PCF 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE
FORMUL      PCF    C40 H80 N1 O8 P1

RESIDUE   PCG     35
CONECT      PA     4 O1A  O2A  O5'  O3'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 PA   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HO1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    PCG             35
HETNAM     PCG CYCLIC GUANOSINE MONOPHOSPHATE
FORMUL      PCG    C10 H12 N5 O7 P1

RESIDUE   PCH     43
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD11 HD12
CONECT      CD2    4 CG   CE2 HD21 HD22
CONECT      CE1    4 CD1  CZ  HE11 HE12
CONECT      CE2    4 CD2  CZ  HE21 HE22
CONECT      CZ     4 CE1  CE2 HCZ1 HCZ2
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   O1   HM1  HM2
CONECT      O1     2 CM   C1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   N4   HC3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HCZ1    1 CZ
CONECT     HCZ2    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
END   
HET    PCH             43
HETNAM     PCH 3-AMINO-4-CYCLOHEXYL-1-(PYRIDIN-4-YLOXY)BUTAN-2-OL
FORMUL      PCH    C15 H24 N2 O2

RESIDUE   PCI     13
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   CL1  C3
CONECT      CL1    1 C2
CONECT      C3     3 C2   CL2  C4
CONECT      CL2    1 C3
CONECT      C4     3 C3   CL3  C5
CONECT      CL3    1 C4
CONECT      C5     3 C4   CL4  C6
CONECT      CL4    1 C5
CONECT      C6     3 C1   C5   CL5
CONECT      CL5    1 C6
CONECT      HO1    1 O1
END   
HET    PCI             13
HETNAM     PCI PENTACHLOROPHENOL
FORMUL      PCI    C6 H1 Cl5 O1

RESIDUE   PCK    143
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  BR4  C39  H40
CONECT      BR4    1 C40
CONECT      C39    4 C40  BR3  C38  H39
CONECT      BR3    1 C39
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      N      4 C5   C7   C8   C6
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C6     4 N    H61  H62  H63
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  BR1  C20  H19
CONECT      BR1    1 C19
CONECT      C20    4 C19  BR2  C21  H20
CONECT      BR2    1 C20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO1P    1 O1P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    PCK            143
HETSYN     PCK TETRABROMINATED PHOSPHATIDYLCHOLINE; 1,2-DISTEAROYL(9,1
HETSYN   2 PCK 0-DIBROMO)-SN-GLYCERO-3-PHOSPHOCHOLINE
HETNAM     PCK (7R,18S,19R)-18,19-DIBROMO-7-{[(9S,10S)-9,10-DIBROMOOCT
HETNAM   2 PCK ADECANOYL]OXY}-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-T
HETNAM   3 PCK RIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE
FORMUL      PCK    C44 H85 Br4 N1 O8 P1 1+

RESIDUE   PCL      3
CONECT      PT     2 CL1  CL2
CONECT      CL1    1 PT
CONECT      CL2    1 PT
END   
HET    PCL              3
HETNAM     PCL PLATINUM(II) DI-CHLORIDE
FORMUL      PCL    Cl2 Pt1

RESIDUE   PCM     85
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N20
CONECT      O10    1 C9
CONECT      C11    4 C12  C16  N20  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C11  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  HN8
CONECT      C19    4 N18  C21  C22  H19
CONECT      N20    3 C9   C11  HN2
CONECT      C21    4 C19  N41 H211 H212
CONECT      C22    3 C19  O23  C42
CONECT      O23    1 C22
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C30
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    4 C27  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    3 O31  O33  N43
CONECT      O33    1 C32
CONECT      C34    4 C35  C39  N43  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37  C38  H36
CONECT      C37    4 C36 H371 H372 H373
CONECT      C38    4 C36 H381 H382 H383
CONECT      C39    3 C34  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C21  C39  C42
CONECT      C42    4 C22  N41 H421 H422
CONECT      N43    3 C32  C34  HN4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN8    1 N18
CONECT      H19    1 C19
CONECT      HN2    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      HN4    1 N43
END   
HET    PCM             85
HETNAM     PCM 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYL
HETNAM   2 PCM METHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N
FORMUL      PCM    C32 H42 N4 O7

RESIDUE   PCN     45
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   HC1
CONECT      C2     4 C1   C3   N8   HC2
CONECT      C3     4 C2   S4   N7   HC3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C51  C52  C6
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C6     4 C5   C61  N7   HC6
CONECT      C61    3 C6   O62  O63
CONECT      O62    1 C61
CONECT      O63    2 C61 H63O
CONECT      N7     3 C3   C6   HN7
CONECT      N8     3 C2   C9   HN8
CONECT      C9     3 N8   O91  C10
CONECT      O91    1 C9
CONECT      C10    3 C9   N11  C14
CONECT      N11    2 C10  O12
CONECT      O12    2 N11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      C14    3 C10  C15  N18
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    2 C14  C17
CONECT      N19    3 C17 H191 H192
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      HC6    1 C6
xxCONECT     H63O    1 O63
CONECT      HN7    1 N7
CONECT      HN8    1 N8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    PCN             45
HETNAM     PCN 2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-METHOXYIMINO-ACETYLAMI
HETNAM   2 PCN NO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC
HETNAM   3 PCN  ACID
FORMUL      PCN    C14 H19 N5 O5 S2

RESIDUE   PCO     38
CONECT      C23    3 N19  C24 HC23
CONECT      N19    3 C23  C17 HN19
CONECT      C17    3 N19  C16  O18
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N14 H151 H152
CONECT      N14    3 C15  C12 HN14
CONECT      C12    3 N14  C10  O13
CONECT      C10    4 C12  C7   O11 HC10
CONECT      C7     4 C10  C6   C8   C9
CONECT      C6     4 C7   O5  HC61 HC62
CONECT      O5     2 C6   HO5
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT      C9     4 C7  HC91 HC92 HC93
CONECT      O11    2 C10 HO11
CONECT      O13    1 C12
CONECT      O18    1 C17
CONECT      C24    3 C23  S25 HC24
CONECT      S25    2 C24 HS25
CONECT     HC23    1 C23
CONECT     HN19    1 N19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN14    1 N14
CONECT     HC10    1 C10
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO5    1 O5
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     HO11    1 O11
CONECT     HC24    1 C24
CONECT     HS25    1 S25
END   
HET    PCO             38
HETSYN     PCO PANTOTHENOYLAMINOETHENETHIOL
HETNAM     PCO 2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3
HETNAM   2 PCO ,3-DIMETHYL-BUTYRAMIDE
FORMUL      PCO    C11 H20 N2 O4 S1

RESIDUE   PCP     37
CONECT      C1     4 C2   C5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   CP   H4
CONECT      C5     4 C1   C4   H51  H52
CONECT      CP     4 C4   OP   HP1  HP2
CONECT      O1     2 C1   PA
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      OP     2 CP   P
CONECT      P      4 OP   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HP1    1 CP
CONECT      HP2    1 CP
CONECT      HO2    1 O2
CONECT      HO3    1 O3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    PCP             37
HETSYN     PCP CARBOXYLIC PRPP; CPRPP
HETNAM     PCP 1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4-BETA
HETNAM   2 PCP -CYCLOPENTANE-METHANOL-5-PHOSPHATE
FORMUL      PCP    C6 H15 O13 P3

RESIDUE   PCQ     24
CONECT      CL1    1 C3
CONECT      CL2    1 C5
CONECT      O1     2 C4   HO1
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 CL1  C2   C4
CONECT      C4     3 O1   C3   C5
CONECT      C5     3 CL2  C4   C6
CONECT      C6     3 C1   C5   H61
CONECT      CL3    1 C3'
CONECT      CL4    1 C5'
CONECT      O1'    2 C4' HO1'
CONECT      C1'    3 C1   C2'  C6'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 CL3  C2'  C4'
CONECT      C4'    3 O1'  C3'  C5'
CONECT      C5'    3 CL4  C4'  C6'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H61    1 C6
CONECT     HO1'    1 O1'
CONECT     H2'1    1 C2'
CONECT     H6'1    1 C6'
END   
HET    PCQ             24
HETNAM     PCQ 3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL
FORMUL      PCQ    C12 H6 Cl4 O2

RESIDUE   PCR     16
CONECT      CB     4 CG   HB1  HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CE1    3 CD1  CZ  HE11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HO1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD11    1 CD1
CONECT     HE11    1 CE1
CONECT     HD21    1 CD2
CONECT     HE21    1 CE2
CONECT      HO1    1 OH
END   
HET    PCR             16
HETNAM     PCR P-CRESOL
FORMUL      PCR    C7 H8 O1

RESIDUE   PCS     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      O      1 C
CONECT      CD1    3 CG   CE1  HD1
CONECT      CG     3 CB   CD1  CD2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CT     4 C    CL1  HT1  HT2
CONECT      CL1    1 CT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HE1    1 CE1
CONECT      HT1    1 CT
CONECT      HT2    1 CT
END   
HET    PCS             25
HETNAM     PCS PHENYLALANYLMETHYLCHLORIDE
FORMUL      PCS    C10 H12 Cl1 N1 O1

RESIDUE   PCT     14
CONECT      P      4 O1P  O2P  O3P  C1P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C1P    4 P    C1  H1P1 H1P2
CONECT      C1     3 C1P  O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1  HN11 HN12
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    PCT             14
HETNAM     PCT PHOSPHONOACETAMIDE
FORMUL      PCT    C2 H6 N1 O4 P1

RESIDUE   PCU     89
CONECT      CU     4 NA   NB   NC   ND
CONECT      NA     3 CU   C1A  C4A
CONECT      C1A    3 NA   C2A  C5D
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 NA   C3A  C5A
CONECT      C5A    3 C4A  C6A  C1B
CONECT      C6A    3 C5A  C7A  C0A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  NPA  H8A
CONECT      NPA    3 C8A  CMA  C9A
CONECT      CMA    4 NPA HMA1 HMA2 HMA3
CONECT      C9A    3 NPA  C0A  H9A
CONECT      C0A    3 C6A  C9A  H0A
CONECT      NB     3 CU   C1B  C4B
CONECT      C1B    3 C5A  NB   C2B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 NB   C3B  C5B
CONECT      C5B    3 C4B  C6B  C1C
CONECT      C6B    3 C5B  C7B  C0B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 C7B  NPB  H8B
CONECT      NPB    3 C8B  CMB  C9B
CONECT      CMB    4 NPB HMB1 HMB2 HMB3
CONECT      C9B    3 NPB  C0B  H9B
CONECT      C0B    3 C6B  C9B  H0B
CONECT      NC     3 CU   C1C  C4C
CONECT      C1C    3 C5B  NC   C2C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 NC   C3C  C5C
CONECT      C5C    3 C4C  C6C  C1D
CONECT      C6C    3 C5C  C7C  C0C
CONECT      C7C    3 C6C  C8C  H7C
CONECT      C8C    3 C7C  NPC  H8C
CONECT      NPC    3 C8C  CMC  C9C
CONECT      CMC    4 NPC HMC1 HMC2 HMC3
CONECT      C9C    3 NPC  C0C  H9C
CONECT      C0C    3 C6C  C9C  H0C
CONECT      ND     3 CU   C1D  C4D
CONECT      C1D    3 C5C  ND   C2D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C3D    3 C2D  C4D  H3D
CONECT      C4D    3 ND   C3D  C5D
CONECT      C5D    3 C1A  C4D  C6D
CONECT      C6D    3 C5D  C7D  C0D
CONECT      C7D    3 C6D  C8D  H7D
CONECT      C8D    3 C7D  NPD  H8D
CONECT      NPD    3 C8D  CMD  C9D
CONECT      CMD    4 NPD HMD1 HMD2 HMD3
CONECT      C9D    3 NPD  C0D  H9D
CONECT      C0D    3 C6D  C9D  H0D
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      H9A    1 C9A
CONECT      H0A    1 C0A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      H9B    1 C9B
CONECT      H0B    1 C0B
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H7C    1 C7C
CONECT      H8C    1 C8C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      H9C    1 C9C
CONECT      H0C    1 C0C
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H7D    1 C7D
CONECT      H8D    1 C8D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      H9D    1 C9D
CONECT      H0D    1 C0D
END   
HET    PCU             89
HETNAM     PCU CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN
FORMUL      PCU    C44 H36 Cu1 N8

RESIDUE   PCV     28
CONECT      N1     3 C8   C7   C1
CONECT      C8     3 N1   O1   C9
CONECT      O1     1 C8
CONECT      C9     4 C8   C7  HC91 HC92
CONECT      C7     4 N1   C9  HC71 HC72
CONECT      C1     4 N1   C2   C3   HC1
CONECT      C2     4 C1   C4   O3   H22
CONECT      C4     4 C2   C5  HC41 HC42
CONECT      C5     4 C4   N2  HC51 HC52
CONECT      N2     3 C5  HN21 HN22
CONECT      O3     2 C2   HO3
CONECT      C3     3 C1   O2   O4
CONECT      O2     1 C3
CONECT      O4     2 C3   HO4
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC1    1 C1
CONECT      H22    1 C2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    PCV             28
HETSYN     PCV PROCLAVAMINIC ACID
HETNAM     PCV 5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACI
HETNAM   2 PCV D
FORMUL      PCV    C8 H14 N2 O4

RESIDUE   PCW    139
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O31    1 C31
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
xxCONECT      H1P    1 O1P
END   
HET    PCW            139
HETSYN     PCW (Z,Z)-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-7-[(1-OXO-9-OCTA
HETSYN   2 PCW DECENYL)OXY]-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-18-EN-1-AMI
HETSYN   3 PCW NIUM-4-OXIDE
HETNAM     PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      PCW    C44 H85 N1 O8 P1 1+

RESIDUE   PCX     32
CONECT      N1     3 C1   C8   C7
CONECT      C1     4 N1   C2   C3   H1
CONECT      C2     4 C1   C4  H2C1 H2C2
CONECT      C4     4 C2   C5  H4C1 H4C2
CONECT      C5     4 C4   N2  H5C1 H5C2
CONECT      N2     3 C5   C6   H2
CONECT      C6     3 N2   N3   N4
CONECT      N3     3 C6  H3N1 H3N2
CONECT      N4     2 C6   HN1
CONECT      C3     3 C1   O1   O2
CONECT      O1     1 C3
CONECT      O2     2 C3   HA
CONECT      C8     3 N1   C9   O4
CONECT      C9     4 C8   C7  H9C1 H9C2
CONECT      O4     1 C8
CONECT      C7     4 N1   C9  H7C1 H7C2
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H2     1 N2
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT      HA     1 O2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      HN1    1 N4
END   
HET    PCX             32
HETNAM     PCX DEOXYGUANIDINOPROCLAVAMINIC ACID
FORMUL      PCX    C9 H16 N4 O3

RESIDUE   PCY     78
CONECT      C1     3 N2   N4   O5
CONECT      N2     3 C1   C3   H2
CONECT      C3     4 N2   C6   C7   C8
CONECT      N4     3 C1   C9   C10
CONECT      O5     1 C1
CONECT      C6     4 C3   C11  O12  H6
CONECT      C7     4 C3   C13  O14  C15
CONECT      C8     4 C3   N16  C17  H8
CONECT      C9     4 N4   H91  H92  H93
CONECT      C10    4 N4  H101 H102 H103
CONECT      C11    4 C6  H111 H112 H113
CONECT      O12    2 C6   H12
CONECT      C13    4 C7  H131 H132 H133
CONECT      O14    2 C7   H14
CONECT      C15    4 C7   C17  C18  O19
CONECT      N16    3 C8  H161 H162
CONECT      C17    4 C8   C15  N20  H17
CONECT      C18    4 C15  O21 H181 H182
CONECT      O19    2 C15  H19
CONECT      N20    3 C17  C22  H20
CONECT      O21    2 C18  C23
CONECT      C22    3 N20  C24  C25
CONECT      C23    3 O21  O26  C27
CONECT      C24    3 C22  C28  H24
CONECT      C25    3 C22  C29  H25
CONECT      O26    1 C23
CONECT      C27    3 C23  C30  C31
CONECT      C28    3 C24  C32  C33
CONECT      C29    3 C25  C33  H29
CONECT      C30    3 C27  C34  C35
CONECT      C31    3 C27  O36  C37
CONECT      C32    3 C28  C38  O39
CONECT      C33    3 C28  C29  H33
CONECT      C34    4 C30 H341 H342 H343
CONECT      C35    3 C30  C40  H35
CONECT      O36    2 C31  H36
CONECT      C37    3 C31  C40  H37
CONECT      C38    4 C32 H381 H382 H383
CONECT      O39    1 C32
CONECT      C40    3 C35  C37  H40
CONECT      H2     1 N2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 O14
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 O19
CONECT      H20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H40    1 C40
END   
HET    PCY             78
HETNAM     PCY PACTAMYCIN
FORMUL      PCY    C28 H38 N4 O8

RESIDUE   PCZ     42
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O11
CONECT      C2     4 C1   C3   N8   H2
CONECT      C3     4 C2   N7   S1   H3
CONECT      C5     3 C51  C52  C6
CONECT      C51    3 C5  H511 H512
CONECT      C52    4 C5   S1  H521 H522
CONECT      C6     3 C5   C61  N7
CONECT      C61    3 C6   O62  O63
CONECT      O62    1 C61
CONECT      O63    2 C61  H63
CONECT      N7     2 C3   C6
CONECT      N8     3 C2   C9   H8
CONECT      C9     3 N8   O91  C10
CONECT      O91    1 C9
CONECT      C10    3 C9   N11  C14
CONECT      N11    2 C10  O12
CONECT      O12    2 N11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      C14    3 C10  C15  N18
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    2 C14  C17
CONECT      N19    3 C17 H191 H192
CONECT      S1     2 C3   C52
CONECT      O11    2 C1   HO'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
xxCONECT      H63    1 O63
CONECT      H8     1 N8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      HO'    1 O11
END   
HET    PCZ             42
HETNAM     PCZ PCNOTAXIME GROUP
FORMUL      PCZ    C14 H15 N5 O6 S2

RESIDUE    PD      1
END   
HET    PD               1
HETNAM     PD  PALLADIUM ION
FORMUL      PD     Pd1 2+

RESIDUE   PD1     79
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     4 C1   N1  H21A  H22
CONECT      C3     4 C4   H31  H32  H33
CONECT      C4     4 C3   N1   H41  H42
CONECT      C5     4 C6   N1   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N2   H81  H82
CONECT      C9     3 N2   N3   N4
CONECT      C10    3 C11  N3   H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C11  N4   N5
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  N5   N6
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  O1
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  O2
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 O1  H221 H222 H223
CONECT      C23    4 O2  H231 H232 H233
CONECT      C24    3 N6   N7   O3
CONECT      C25    4 C26  C27  C28  N7
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C25 H281 H282 H283
CONECT      N1     3 C2   C4   C5
CONECT      N2     3 C8   C9   HN2
CONECT      N3     2 C9   C10
CONECT      N4     2 C9   C12
CONECT      N5     2 C12  C15
CONECT      N6     3 C15  C24  HN6
CONECT      N7     3 C24  C25  HN7
CONECT      O1     2 C18  C22
CONECT      O2     2 C20  C23
CONECT      O3     1 C24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HN2    1 N2
CONECT      HN6    1 N6
CONECT      HN7    1 N7
END   
HET    PD1             79
HETSYN     PD1 PD 173074
HETNAM     PD1 1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAM
HETNAM   2 PD1 INO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-UREA
FORMUL      PD1    C28 H41 N7 O3

RESIDUE   PD2     17
CONECT      O42    1 C41
CONECT      C41    3 O42  O41  C4
CONECT      O41    2 C41  H41
CONECT      C4     3 C41  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   C21
CONECT      N1     2 C6   C2
CONECT      C21    3 C2   O21  O22
CONECT      O21    1 C21
CONECT      O22    2 C21  H22
CONECT      H41    1 O41
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
xxCONECT      H22    1 O22
END   
HET    PD2             17
HETNAM     PD2 PYRIDINE-2,4-DICARBOXYLIC ACID
FORMUL      PD2    C7 H5 N1 O4

RESIDUE   PD8     40
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C23
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   N5   N6
CONECT      N5     3 C4  H5N1 H5N2
CONECT      N6     2 C4   C7
CONECT      C7     3 N6   N8   C23
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  N22
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 N12  C14  C21
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  O19  O27
CONECT      O19    1 C17
CONECT      C20    3 C16  C21  H20
CONECT      C21    3 C13  C20  H21
CONECT      N22    2 C10  C23
CONECT      C23    3 C2   C7   N22
CONECT      P23    4 O24  O25  O26  O27
CONECT      O24    2 P23  HO2
CONECT      O25    1 P23
CONECT      O26    2 P23  HO1
CONECT      O27    2 C17  P23
CONECT      H3     1 N3
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 N12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
xxCONECT      HO1    1 O26
xxCONECT      HO2    1 O24
END   
HET    PD8             40
HETNAM     PD8 PHOSPHORYLATED DIHYDROPTEROATE
FORMUL      PD8    C14 H13 N6 O6 P1

RESIDUE   PDA     38
CONECT      N      3 C4A  CA   HN
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3A  C4
CONECT      O3A    2 C3   HOA
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 N    C4  H4A1 H4A2
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HO2
CONECT      OP3    2 P    HO3
CONECT      C6     3 N1   C5   H6
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HOA    1 O3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO     1 O
END   
HET    PDA             38
HETSYN     PDA PYRIDOXYL-ALANINE-5-PHOSPHATE
HETNAM     PDA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y
HETNAM   2 PDA LMETHYL)-AMINO]-PROPIONIC ACID
FORMUL      PDA    C11 H17 N2 O7 P1

RESIDUE   PDC     17
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C8
CONECT      C7     3 C2   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      C8     3 C6   O3   O4
CONECT      O3     1 C8
CONECT      O4     2 C8   HO4
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    PDC             17
HETSYN     PDC DIPICOLINIC ACID
HETNAM     PDC PYRIDINE-2,6-DICARBOXYLIC ACID
FORMUL      PDC    C7 H5 N1 O4

RESIDUE   PDD     38
CONECT      N      3 C4A  CA   H
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3A  C4
CONECT      O3A    2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 N    C4  H4A1 H4A2
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      C6     3 N1   C5   H6
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    PDD             38
HETNAM     PDD N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE
FORMUL      PDD    C11 H17 N2 O7 P1

RESIDUE   PDE     41
CONECT      P1     4 O1   O2   O3   C8
CONECT      O1     2 P1   C1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      C8     4 P1   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      N2     3 C11  C12  HN2
CONECT      O6     1 C11
CONECT      C12    4 N2   C1D  C13  H12
CONECT      C1D    4 C12 H1D1 H1D2 H1D3
CONECT      C13    3 C12  O7   O8
CONECT      O7     1 C13
CONECT      O8     2 C13  HO8
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C6     3 C1   C5   HC6
CONECT      C4     3 C5   C3   N1
CONECT      C5     3 C6   C4   HC5
CONECT      C3     3 C2   C4   HC3
CONECT      N1     3 C4   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
xxCONECT      HO2    1 O2
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT     H1D1    1 C1D
CONECT     H1D2    1 C1D
CONECT     H1D3    1 C1D
CONECT      HO8    1 O8
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC3    1 C3
END   
HET    PDE             41
HETNAM     PDE PARA-NITROPHENYL PHOSPHONOBUTANOYL D-ALANINE
FORMUL      PDE    C13 H17 N2 O8 P1

RESIDUE   PDG     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   NA  H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      NA     3 C4A  CAA  HNA
CONECT      CAA    4 NA   CBA  CA   HAA
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    4 CBA  CDA HGA1 HGA2
CONECT      CDA    3 CGA  OE1  OE2
CONECT      OE1    2 CDA  HE1
CONECT      OE2    1 CDA
CONECT      CA     3 CAA  OA   OXT
CONECT      OA     1 CA
CONECT      OXT    2 CA   HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT      HNA    1 NA
CONECT      HAA    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HGA1    1 CGA
CONECT     HGA2    1 CGA
xxCONECT      HE1    1 OE1
CONECT      HXT    1 OXT
END   
HET    PDG             44
HETSYN     PDG N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE
HETNAM     PDG N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-
HETNAM   2 PDG 4-YL}METHYL)-D-GLUTAMIC ACID
FORMUL      PDG    C13 H19 N2 O9 P1

RESIDUE   PDH     24
CONECT      C      4 O    CA   H1   H2
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   H
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      H      1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    PDH             24
HETSYN     PDH D-PHENYLALANINOL
HETNAM     PDH (2S)-2-AMINO-3-PHENYL-1-PROPANOL
FORMUL      PDH    C9 H13 N1 O1

RESIDUE   PDI     18
CONECT      O3P    2 P   HOP3
CONECT      P      4 O3P  O1P  O2P  OA
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      OA     2 P    CA
CONECT      CA     4 OA   CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   OG   HG1  HG2
CONECT      OG     2 CG   HGT
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HGT    1 OG
END   
HET    PDI             18
HETNAM     PDI PHOSPHORIC ACID MONO-(3-HYDROXY-PROPYL) ESTER
FORMUL      PDI    C3 H9 O5 P1

RESIDUE   PDL     38
CONECT      N      3 C4A  CA   H
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3A  C4
CONECT      O3A    2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 N    C4  H4A1 H4A2
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      C6     3 N1   C5   H6
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    PDL             38
HETNAM     PDL N-(5'-PHOSPHOPYRIDOXYL)-L-ALANINE
FORMUL      PDL    C11 H17 N2 O7 P1

RESIDUE   PDM     37
CONECT      CP1    3 CP2  CP6  NP1
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  CP4  HP3
CONECT      CP4    3 CP3  CP5  NP2
CONECT      CP5    3 CP4  CP6  HP5
CONECT      CP6    3 CP1  CP5  HP6
CONECT      CP7    4 CP8  NP2  OP3  HP7
CONECT      CP8    4 CP7  CP9 HP81 HP82
CONECT      CP9    4 CP8  C10 HP91 HP92
CONECT      C10    3 CP9  OP4  OP5
CONECT      C11    3 NP1  OP1  C12
CONECT      NP1    3 CP1  C11  C14
CONECT      NP2    3 CP4  CP7 HP2N
CONECT      OP1    1 C11
CONECT      OP2    1 C14
CONECT      OP3    2 CP7 HP3O
CONECT      OP4    2 C10 HP4O
CONECT      OP5    1 C10
CONECT      C12    4 C11  C13 H121 H122
CONECT      C14    3 NP1  OP2  C13
CONECT      C13    4 C12  C14 H131 H132
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP5    1 CP5
CONECT      HP6    1 CP6
CONECT      HP7    1 CP7
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP2N    1 NP2
CONECT     HP3O    1 OP3
xxCONECT     HP4O    1 OP4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    PDM             37
HETSYN     PDM PARA-PHENYL DIMALEMIDE
HETNAM     PDM 4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY
HETNAM   2 PDM -BUTYRIC ACID
FORMUL      PDM    C14 H16 N2 O5

RESIDUE   PDN     52
CONECT      C1     3 C2   C10  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9   C14  HC8
CONECT      C9     4 C8   C10  C11  HC9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    3 C9   C12  O2
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 HC41
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  O3
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  C21  O4
CONECT      C21    3 C20  O5  HC12
CONECT      O1     1 C3
CONECT      O2     1 C11
CONECT      O3     2 C17  HO3
CONECT      O4     2 C20  HO4
CONECT      O5     2 C21  HO5
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HC41    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HC12    1 C21
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    PDN             52
HETSYN     PDN PREDNISONE; 1,4 PREGNADIENE-17ALPHA,21-DIOL-3,11,20-TRI
HETSYN   2 PDN ONE; 1-CORTISONE; DEHYDROCORTISONE
HETNAM     PDN 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE
FORMUL      PDN    C21 H26 O5

RESIDUE   PDO     13
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    PDO             13
HETNAM     PDO 1,3-PROPANDIOL
FORMUL      PDO    C3 H8 O2

RESIDUE   PDP     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   O4A  H4A
CONECT      O4A    1 C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O5A H5A1 H5A2
CONECT      O5A    2 C5A  PA
CONECT      PA     4 O5A  O1A  O3A  O2A
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      O2A    2 PA  HOA2
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    PDP             31
HETNAM     PDP PYRIDOXAL-5'-DIPHOSPHATE
FORMUL      PDP    C8 H11 N1 O9 P2

RESIDUE   PDS     61
CONECT      O14    1 C6
CONECT      C6     3 O14  N13  C2
CONECT      N13    3 C6   C12 HN13
CONECT      C12    3 N13  O20  C5
CONECT      O20    1 C12
CONECT      C2     3 C6   C5   C1
CONECT      C5     3 C12  C2   C11
CONECT      C11    3 C5   C18  C19
CONECT      C18    3 C11  C24  C23
CONECT      C24    3 C18  C29  H24
CONECT      C29    3 C24  C31  H29
CONECT      C31    3 C29  C28  H31
CONECT      C28    3 C31  C23  H28
CONECT      C23    3 C18  C28  N25
CONECT      N25    3 C23  C19 HN25
CONECT      C19    3 C11  N25  C26
CONECT      C26    4 C19 H261 H262 H263
CONECT      C1     3 C2   C3   C4
CONECT      C3     3 C1   C8   C7
CONECT      C8     3 C3   C16  H8
CONECT      C16    3 C8   C21  H16
CONECT      C7     3 C3   C15  N9
CONECT      C15    3 C7   C21  H15
CONECT      C21    3 C16  C15  H21
CONECT      N9     3 C7   C4   C17
CONECT      C4     3 C1   N9   C10
CONECT      C10    4 C4  H101 H102 H103
CONECT      C17    4 N9   C22 H171 H172
CONECT      C22    4 C17  C27 H221 H222
CONECT      C27    4 C22  N30 H271 H272
CONECT      N30    3 C27  C32  C33
CONECT      C32    4 N30 H321 H322 H323
CONECT      C33    4 N30 H331 H332 H333
CONECT     HN13    1 N13
CONECT      H24    1 C24
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H28    1 C28
CONECT     HN25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H8     1 C8
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    PDS             61
HETNAM     PDS 3-{1-[3-(DIMETHYLAMINO)PROPYL]-2-METHYL-1H-INDOL-3-YL}-
HETNAM   2 PDS 4-(2-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      PDS    C27 H28 N4 O2

RESIDUE   PDT     13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C1     4 C2   S1   H11  H12
CONECT      S1     2 C1   HS1
CONECT      C3     4 C2   S2   H31  H32
CONECT      S2     2 C3   HS2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HS1    1 S1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HS2    1 S2
END   
HET    PDT             13
HETNAM     PDT 1,3-PROPANEDITHIOL
FORMUL      PDT    C3 H8 S2

RESIDUE   PDU     42
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2''  H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  C5M H5B1 H5B2
CONECT      C5M    4 C5B  H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2''    1 C2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    PDU             42
HETNAM     PDU 5(1-PROPYNYL)-2'-DEOXYURIDINE-5-MONOPHOSPHATE
FORMUL      PDU    C12 H19 N2 O8 P1

RESIDUE   PDX     32
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O1     2 C1   HA
CONECT      O2     2 C2   S
CONECT      O3     2 C3   S'
CONECT      O4     2 C4   HB
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S    H3S
CONECT      O1X    1 S'
CONECT      O2X    1 S'
CONECT      O3X    2 S'   HO'
CONECT      S      4 O2   O1S  O2S  O3S
CONECT      S'     4 O3   O1X  O2X  O3X
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HA     1 O1
CONECT      HB     1 O4
CONECT      H6     1 O6
CONECT      H3S    1 O3S
CONECT      HO'    1 O3X
END   
HET    PDX             32
HETNAM     PDX 2,3-DI-O-SULFO-ALPHA-D-GLUCOPYRANOSE
FORMUL      PDX    C6 H12 O12 S2

RESIDUE   PE0     17
CONECT      C1     3 C4   C2   N4
CONECT      C4     3 C1   O4   N2
CONECT      O4     1 C4
CONECT      N2     3 C4   C3   HN2
CONECT      C3     3 N2   N6   N1
CONECT      N6     3 C3  HN61 HN62
CONECT      N1     2 C3   C2
CONECT      C2     3 C1   N1   N3
CONECT      N3     2 C2   C6
CONECT      C6     3 N3   C5   H6
CONECT      C5     3 C6   N4   H5
CONECT      N4     2 C1   C5
CONECT      HN2    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    PE0             17
HETNAM     PE0 PTERINE
FORMUL      PE0    C6 H5 N5 O1

RESIDUE   PE1     49
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    HO1
CONECT      O3P    2 P    HO2
CONECT      N      3 C4A  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HB
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   CE  HDC1 HDC2
CONECT      CE     4 CD   NZ  HEC1 HEC2
CONECT      OXT    1 C
CONECT      NZ     3 CE  HZN1 HZN2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H3     1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 O
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HZN1    1 NZ
CONECT     HZN2    1 NZ
xxCONECT      HO1    1 O2P
xxCONECT      HO2    1 O3P
END   
HET    PE1             49
HETSYN     PE1 PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE
HETNAM     PE1 N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRID
HETNAM   2 PE1 IN-4-YL}METHYL)-L-LYSINE
FORMUL      PE1    C14 H24 N3 O7 P1

RESIDUE   PE2     33
CONECT      C2     3 N3   N2   N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C4'    4 O4'  C2' H4'1 H4'2
CONECT      O4'    2 C4' HO4'
CONECT      C3'    4 O3'  C2' H3'1 H3'2
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C4'  C3'  C12  H2'
CONECT      C12    4 C2'  C1' H121 H122
CONECT      C1'    4 C12  N9  H1'1 H1'2
CONECT      N9     3 C4   C1'  C8
CONECT      N3     2 C2   C4
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     HO4'    1 O4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
END   
HET    PE2             33
HETNAM     PE2 9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE
FORMUL      PE2    C10 H15 N5 O3

RESIDUE   PE3    101
CONECT      O43    2 C42  H43
CONECT      C42    4 O43  C41 H421 H422
CONECT      C41    4 C42  O40 H411 H412
CONECT      O40    2 C41  C39
CONECT      C39    4 O40  C38 H391 H392
CONECT      C38    4 C39  O37 H381 H382
CONECT      O37    2 C38  C36
CONECT      C36    4 O37  C35 H361 H362
CONECT      C35    4 C36  O34 H351 H352
CONECT      O34    2 C35  C33
CONECT      C33    4 O34  C32 H331 H332
CONECT      C32    4 C33  O31 H321 H322
CONECT      O31    2 C32  C30
CONECT      C30    4 O31  C29 H301 H302
CONECT      C29    4 C30  O28 H291 H292
CONECT      O28    2 C29  C27
CONECT      C27    4 O28  C26 H271 H272
CONECT      C26    4 C27  O25 H261 H262
CONECT      O25    2 C26  C24
CONECT      C24    4 O25  C23 H241 H242
CONECT      C23    4 C24  O22 H231 H232
CONECT      O22    2 C23  C21
CONECT      C21    4 O22  C20 H211 H212
CONECT      C20    4 C21  O19 H201 H202
CONECT      O19    2 C20  C18
CONECT      C18    4 O19  C17 H181 H182
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C15
CONECT      C15    4 O16  C14 H151 H152
CONECT      C14    4 C15  O13 H141 H142
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C11 H121 H122
CONECT      C11    4 C12  O10 H111 H112
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C8   H91  H92
CONECT      C8     4 C9   O7   H81  H82
CONECT      O7     2 C8   C6
CONECT      C6     4 O7   C5   H61  H62
CONECT      C5     4 C6   O4   H51  H52
CONECT      O4     2 C5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   HO1
CONECT      H43    1 O43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
END   
HET    PE3            101
HETSYN     PE3 POLYETHYLENE GLYCOL
HETNAM     PE3 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRAC
HETNAM   2 PE3 ONTANE-1,41-DIOL
FORMUL      PE3    C28 H58 O15

RESIDUE   PE4     58
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   O3   H41  H42
CONECT      O3     2 C4   C5
CONECT      C5     4 O3   C6   H51  H52
CONECT      C6     4 C5   O4   H61  H62
CONECT      O4     2 C6   C7
CONECT      C7     4 O4   C8   H71  H72
CONECT      C8     4 C7   O5   H81  H82
CONECT      O5     2 C8   C9
CONECT      C9     4 O5   C10  H91  H92
CONECT      C10    4 C9   O6  H101 H102
CONECT      O6     2 C10  C11
CONECT      C11    4 O6   C12 H111 H112
CONECT      C12    4 C11  O7  H121 H122
CONECT      O7     2 C12  C13
CONECT      C13    4 O7   C14 H131 H132
CONECT      C14    4 C13  O8  H141 H142
CONECT      O8     2 C14  C15
CONECT      C15    4 O8   C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    PE4             58
HETSYN     PE4 POLYETHYLENE GLYCOL PEG4000
HETNAM     PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHO
HETNAM   2 PE4 XY)-ETHOXY]-ETHOXY}-ETHANOL
FORMUL      PE4    C16 H34 O8

RESIDUE   PE5     65
CONECT      C48    4 C50 H481 H482 H483
CONECT      C50    4 C48  O1  H501 H502
CONECT      O1     2 C50  C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   O3   H41  H42
CONECT      O3     2 C4   C5
CONECT      C5     4 O3   C6   H51 H52A
CONECT      C6     4 C5   O4   H61  H62
CONECT      O4     2 C6   C7
CONECT      C7     4 O4   C8   H71  H72
CONECT      C8     4 C7   O5   H81  H82
CONECT      O5     2 C8   C9
CONECT      C9     4 O5   C10  H91  H92
CONECT      C10    4 C9   O6  H101 H102
CONECT      O6     2 C10  C11
CONECT      C11    4 O6   C12 H111 H112
CONECT      C12    4 C11  O7  H121 H122
CONECT      O7     2 C12  C13
CONECT      C13    4 O7   C14 H131 H132
CONECT      C14    4 C13  O8  H141 H142
CONECT      O8     2 C14  C15
CONECT      C15    4 O8   C16 H151 H152
CONECT      C16    4 C15  O52 H161 H162
CONECT      O52    2 C16  H52
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT     H52A    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H52    1 O52
END   
HET    PE5             65
HETSYN     PE5 2-(2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-E
HETSYN   2 PE5 THOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, POLYETHYLENE GL
HETSYN   3 PE5 YCOL PEG400
HETNAM     PE5 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL
FORMUL      PE5    C18 H38 O9

RESIDUE   PE6     50
CONECT      C3     4 O2   C4   H31  H32
CONECT      O2     2 C3   P1
CONECT      P1     4 O2   OP1  OP2  OP3
CONECT      OP1    1 P1
CONECT      OP2    2 P1  HOP2
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C7   H61  H62
CONECT      C7     4 C6   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H91  H92
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      O20    2 C19  H20
CONECT      C19    4 O20  C18 H191 H192
CONECT      C18    4 C19  O17 H181 H182
CONECT      O17    2 C18  C16
CONECT      C16    4 O17  C15 H161 H162
CONECT      C15    4 C16  O14 H151 H152
CONECT      O14    2 C15  C13
CONECT      C13    4 O14  C12 H131 H132
CONECT      C12    4 O11  C13 H121 H122
CONECT      OP3    2 P1  HOP3
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOP2    1 OP2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H20    1 O20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT     HOP3    1 OP3
END   
HET    PE6             50
HETNAM     PE6 PHOSPHORYL-HEXAETHYLENE GLYCOL
FORMUL      PE6    C12 H27 O10 P1

RESIDUE   PE7     52
CONECT      S1     2 C2   HS
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  HO2
CONECT      HS     1 S1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO2    1 O22
END   
HET    PE7             52
HETNAM     PE7 1-DEOXY-1-THIO-HEPTAETHYLENE GLYCOL
FORMUL      PE7    C14 H30 O7 S1

RESIDUE   PE8     59
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24  H25
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
END   
HET    PE8             59
HETNAM     PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL
FORMUL      PE8    C16 H34 O9

RESIDUE   PE9     18
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    4 CAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    PE9             18
HETNAM     PE9 PENTAN-1-OL
FORMUL      PE9    C5 H12 O1

RESIDUE   PEA     21
CONECT      C1'    3 C6'  C2'  C2
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C2     4 C1'  C1   H21  H22
CONECT      C1     4 C2   N    H11  H12
CONECT      N      4 C1   HN1  HN2  HN3
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    PEA             21
HETNAM     PEA 2-PHENYLETHYLAMINE
FORMUL      PEA    C8 H12 N1 1+

RESIDUE   PEB     83
CONECT      CHC    4 C4C  C1D HHC1 HHC2
CONECT      NC     3 C1C  C4C  HNC
CONECT      C1C    3 NC   C2C  CHB
CONECT      C2C    3 C1C  C3C  CAC
CONECT      C3C    3 C2C  C4C  CMC
CONECT      C4C    3 CHC  NC   C3C
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      CAC    4 C2C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CGC HBC1 HBC2
CONECT      CGC    3 CBC  O1C  O2C
CONECT      O1C    1 CGC
CONECT      O2C    2 CGC HOC2
CONECT      ND     3 C1D  C4D  HND
CONECT      C1D    4 CHC  ND   C2D H1D1
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 ND   C3D  OD
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  CBD HAD1
CONECT      CBD    3 CAD HBD1 HBD2
CONECT      OD     1 C4D
CONECT      NA     3 C1A  C4A  HNA
CONECT      C1A    3 NA   C2A  OA
CONECT      C2A    4 C1A  C3A  CMA H2A1
CONECT      C3A    4 C2A  C4A  CAA H3A1
CONECT      C4A    3 NA   C3A  CHA
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA HBA1 HBA2 HBA3
CONECT      OA     1 C1A
CONECT      CHA    3 C4A  C1B HHA1
CONECT      CAA    4 C3A  CBA HAA1 HAA2
CONECT      NB     2 C1B  C4B
CONECT      C1B    3 CHA  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  CHB
CONECT      CHB    3 C1C  C4B HHB1
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CGB HBB1 HBB2
CONECT      CGB    3 CBB  O1B  O2B
CONECT      O1B    1 CGB
CONECT      O2B    2 CGB HOB2
CONECT     HHC1    1 CHC
CONECT     HHC2    1 CHC
CONECT      HNC    1 NC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
xxCONECT     HOC2    1 O2C
CONECT      HND    1 ND
CONECT     H1D1    1 C1D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      HNA    1 NA
CONECT     H2A1    1 C2A
CONECT     H3A1    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT     HHA1    1 CHA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HHB1    1 CHB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
xxCONECT     HOB2    1 O2B
END   
HET    PEB             83
HETNAM     PEB PHYCOERYTHROBILIN
FORMUL      PEB    C33 H40 N4 O6

RESIDUE   PEC     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HXT    1 OXT
END   
HET    PEC             30
HETNAM     PEC S,S-PENTYLTHIOCYSTEINE
FORMUL      PEC    C8 H17 N1 O2 S2

RESIDUE   PED     25
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'1
CONECT      O4'    2 C4' HO'4
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C1'    4 C2' H1'1 H1'2 H1'3
CONECT      O3'    2 C3'  H3T
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     HO'4    1 O4'
CONECT      H3'    1 C3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT      H3T    1 O3'
END   
HET    PED             25
HETSYN     PED OPEN FORM OF 1'-2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
HETNAM     PED PENTANE-3,4-DIOL-5-PHOSPHATE
FORMUL      PED    C5 H13 O6 P1

RESIDUE   PEE    134
CONECT      C2     4 C1   C3   O2   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      N      4 C5   HN1  HN2  HN3
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 N    C4   H51  H52
CONECT      C10    3 C11  O4   O2
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      C30    3 C31  O5   O3
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46 H471 H472 H473
CONECT      O4     1 C10
CONECT      O5     1 C30
CONECT      O2     2 C2   C10
CONECT      O3     2 C3   C30
CONECT      O1P    2 P    HO1
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
xxCONECT      HO1    1 O1P
END   
HET    PEE            134
HETSYN     PEE D-GLYCEROL-1-[(2-AMINO-ETHYL)PHOSPHATE]-2,3-DIOCTADECAN
HETSYN   2 PEE OATE, 2,3-DIOCTADECANOYL-GLYCEROL-1-[(2-AMINO-ETHYL)PHO
HETSYN   3 PEE SPHATE]
HETNAM     PEE PHOSPHATIDYLETHANOLAMINE
FORMUL      PEE    C41 H83 N1 O8 P1 1+

RESIDUE   PEF    121
CONECT      C2     4 C1   C3   O2   H21
CONECT      C1     4 C2   O3P  H11  H12
CONECT      N      3 C5   HN1  HN2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 N    C4   H51  H52
CONECT      C10    3 C11  O4   O2
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C18  C20 H192 H191
CONECT      C20    4 C19  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24 H232 H231
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    4 C24 H252 H251 H253
CONECT      C30    3 C31  O5   O3
CONECT      C31    4 C30  C32 H312 H311
CONECT      C32    4 C31  C33 H322 H321
CONECT      C33    4 C32  C34 H332 H331
CONECT      C34    4 C33  C35 H342 H341
CONECT      C35    4 C34  C36 H352 H351
CONECT      C36    4 C35  C37 H362 H361
CONECT      C37    4 C36  C38 H372 H371
CONECT      C38    4 C37  C39 H382 H381
CONECT      C39    4 C38  C40 H392 H391
CONECT      C40    4 C39  C41 H402 H401
CONECT      C41    4 C40  C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43  C45 H442 H441
CONECT      C45    4 C44 H452 H451 H453
CONECT      O4     1 C10
CONECT      O5     1 C30
CONECT      O2     2 C2   C10
CONECT      O3     2 C3   C30
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H21    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H253    1 C25
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H453    1 C45
xxCONECT     HOP2    1 O2P
END   
HET    PEF            121
HETSYN     PEF 3-[AMINOETHYLPHOSPHORYL]-[1,2-DI-PALMITOYL]-SN-GLYCEROL
HETNAM     PEF DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE
FORMUL      PEF    C37 H74 N1 O8 P1

RESIDUE   PEG     17
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   O4   H41  H42
CONECT      O4     2 C4   HO4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
END   
HET    PEG             17
HETNAM     PEG DI(HYDROXYETHYL)ETHER
FORMUL      PEG    C4 H10 O3

RESIDUE   PEH    133
CONECT      P      4 O11  O12  O13  O14
CONECT      N      3 C12  HN1  HN2
CONECT      O11    2 P    C1
CONECT      O12    2 P    C11
CONECT      O13    2 P    HPO
CONECT      O14    1 P
CONECT      C11    4 O12  C12 H111 H112
CONECT      C12    4 N    C11 H121 H122
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C3A H391 H392
CONECT      C3A    4 C39  C3B H3A1 H3A2
CONECT      C3B    4 C3A  C3C H3B1 H3B2
CONECT      C3C    4 C3B  C3D H3C1 H3C2
CONECT      C3D    4 C3C  C3E H3D1 H3D2
CONECT      C3E    4 C3D  C3F H3E1 H3E2
CONECT      C3F    4 C3E  C3G H3F1 H3F2
CONECT      C3G    4 C3F  C3H H3G1 H3G2
CONECT      C3H    4 C3G  C3I H3H1 H3H2
CONECT      C3I    4 C3H H3I1 H3I2 H3I3
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C2A H291 H292
CONECT      C2A    4 C29  C2B H2A1 H2A2
CONECT      C2B    4 C2A  C2C H2B1 H2B2
CONECT      C2C    4 C2B  C2D H2C1 H2C2
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    4 C2D  C2F H2E1 H2E2
CONECT      C2F    4 C2E  C2G H2F1 H2F2
CONECT      C2G    4 C2F  C2H H2G1 H2G2
CONECT      C2H    4 C2G  C2I H2H1 H2H2
CONECT      C2I    4 C2H H2I1 H2I2 H2I3
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT      HPO    1 O13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H3H1    1 C3H
CONECT     H3H2    1 C3H
CONECT     H3I1    1 C3I
CONECT     H3I2    1 C3I
CONECT     H3I3    1 C3I
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2H1    1 C2H
CONECT     H2H2    1 C2H
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H2I3    1 C2I
END   
HET    PEH            133
HETNAM     PEH DI-STEAROYL-3-SN-PHOSPHATIDYLETHANOLAMINE
FORMUL      PEH    C41 H82 N1 O8 P1

RESIDUE   PEI     17
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O1   O2
CONECT      O1     2 C5   HO1
CONECT      O2     1 C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO1    1 O1
END   
HET    PEI             17
HETSYN     PEI N-VALERIC ACID
HETNAM     PEI PENTANOIC ACID
FORMUL      PEI    C5 H10 O2

RESIDUE   PEJ      5
CONECT      I      4 O1   O2   O3   O4
CONECT      O1     1 I
CONECT      O2     1 I
CONECT      O3     1 I
CONECT      O4     1 I
END   
HET    PEJ              5
HETNAM     PEJ PERIODATE
FORMUL      PEJ    I1 O4 1-

RESIDUE   PEK    131
CONECT      P      4 O11  O12  O13  O14
CONECT      N      3 C05  HN1  HN2
CONECT      C01    4 C02  O03 H011 H012
CONECT      C02    4 C01  C03  O01  H02
CONECT      C03    4 C02  O11 H031 H032
CONECT      C04    4 C05  O12 H041 H042
CONECT      C05    4 N    C04 H051 H052
CONECT      O01    2 C02  C1
CONECT      O02    1 C1
CONECT      O03    2 C01  C21
CONECT      O04    1 C21
CONECT      O11    2 P    C03
CONECT      O12    2 P    C04
CONECT      O13    2 P    H13
CONECT      O14    1 P
CONECT      C1     3 O01  O02  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    3 O03  O04  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37 H381 H382 H383
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT      H02    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
xxCONECT      H13    1 O13
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    PEK            131
HETSYN     PEK PHOSPHATIDYLETHANOLAMINE, 2-ARACHIDONOYL-1-STEAROYL-SN-
HETSYN   2 PEK GLYCEROL-3-PHOSPHOETHANOLAMINE
HETNAM     PEK (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(ST
HETNAM   2 PEK EAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-
HETNAM   3 PEK TETRAENOATE
FORMUL      PEK    C43 H78 N1 O8 P1

RESIDUE   PEL     19
CONECT      C1'    3 C2'  C6'  CA
CONECT      C2'    3 C1'  C3'  H2
CONECT      C3'    3 C2'  C4'  H3
CONECT      C4'    3 C3'  C5'  H4
CONECT      C5'    3 C4'  C6'  H5
CONECT      C6'    3 C1'  C5'  H6
CONECT      CA     4 C1'  C    HA1  HA2
CONECT      C      4 CA   OXT  H11  H12
CONECT      OXT    2 C    HXT
CONECT      H2     1 C2'
CONECT      H3     1 C3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H6     1 C6'
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      HXT    1 OXT
END   
HET    PEL             19
HETNAM     PEL 2-PHENYL-ETHANOL
FORMUL      PEL    C8 H10 O1

RESIDUE   PEM     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   CL
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   HC6
CONECT      CL     1 C4
CONECT      C7     3 C1   O1   N1
CONECT      O1     1 C7
CONECT      N1     3 C7   C8   HN1
CONECT      C8     4 N1   C9  HC81 HC82
CONECT      C9     4 C8   C13 HC91 HC92
CONECT      C10    3 C11  C15  O2
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C9   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O2     2 C10  C16
CONECT      C16    4 O2   C17  C18  C19
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    3 C16  O3   O4
CONECT      O3     2 C19  HO3
CONECT      O4     1 C19
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      HC6    1 C6
CONECT      HN1    1 N1
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO3    1 O3
END   
HET    PEM             45
HETNAM     PEM 2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIO
HETNAM   2 PEM NIC ACID
FORMUL      PEM    C19 H20 Cl1 N1 O4

RESIDUE   PEO      4
CONECT      O1     2 O2   HO1
CONECT      O2     2 O1   HO2
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    PEO              4
HETNAM     PEO HYDROGEN PEROXIDE
FORMUL      PEO    H2 O2

RESIDUE   PEP     15
CONECT      C1     3 O1   O2'  C2
CONECT      O1     1 C1
CONECT      O2'    2 C1   HO2
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   H31  H32
CONECT      O2     2 C2   P
CONECT      P      4 O2   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HO2    1 O2'
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PEP             15
HETNAM     PEP PHOSPHOENOLPYRUVATE
FORMUL      PEP    C3 H5 O6 P1

RESIDUE   PEQ     17
CONECT      C1     3 O1   O2'  C2
CONECT      O1     1 C1
CONECT      O2'    2 C1   HO2
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 C2   H31  H32  H33
CONECT      O2     2 C2   P
CONECT      P      4 O2   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HO2    1 O2'
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PEQ             17
HETNAM     PEQ L-PHOSPHOLACTATE
FORMUL      PEQ    C3 H7 O6 P1

RESIDUE   PER      2
CONECT      O1     1 O2
CONECT      O2     1 O1
END   
HET    PER              2
HETNAM     PER PEROXIDE ION
FORMUL      PER    O2 2-

RESIDUE   PET     47
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N1   N2
CONECT      CA     4 CB   O1   HA1  HA2
CONECT      CB     4 CA   O2   HB1  HB2
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C4'  N1'  N2'
CONECT      CA'    4 CB'  O1' HA'1 HA'2
CONECT      CB'    4 CA'  O2  HB'1 HB'2
CONECT      N1     2 C7   HN1
CONECT      N2     3 C7  HN21 HN22
CONECT      N1'    2 C7' HN1'
CONECT      N2'    3 C7' HN'1 HN'2
CONECT      O1     2 C1   CA
CONECT      O1'    2 C1'  CA'
CONECT      O2     2 CB   CB'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN1'    1 N1'
CONECT     HN'1    1 N2'
CONECT     HN'2    1 N2'
END   
HET    PET             47
HETNAM     PET 1,5-DI(4-AMIDINOPHENOXY)-3-OXA-PENTANE
FORMUL      PET    C18 H22 N4 O3

RESIDUE   PEU    195
CONECT      CAA    4 OAB HAA1 HAA2 HAA3
CONECT      OAB    2 CAA  CAC
CONECT      CAC    4 OAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  OAE HAD1 HAD2
CONECT      OAE    2 CAD  CAF
CONECT      CAF    4 OAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  OAH HAG1 HAG2
CONECT      OAH    2 CAG  CAI
CONECT      CAI    4 OAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  OAK HAJ1 HAJ2
CONECT      OAK    2 CAJ  CAL
CONECT      CAL    4 OAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  OAN HAM1 HAM2
CONECT      OAN    2 CAM  CAO
CONECT      CAO    4 OAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  OAQ HAP1 HAP2
CONECT      OAQ    2 CAP  CAR
CONECT      CAR    4 OAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  OAT HAS1 HAS2
CONECT      OAT    2 CAS  CAU
CONECT      CAU    4 OAT  CAV HAU1 HAU2
CONECT      CAV    4 CAU  OAW HAV1 HAV2
CONECT      OAW    2 CAV  CAX
CONECT      CAX    4 OAW  CAY HAX1 HAX2
CONECT      CAY    4 CAX  OAZ HAY1 HAY2
CONECT      OAZ    2 CAY  CBA
CONECT      CBA    4 OAZ  CBB HBA1 HBA2
CONECT      CBB    4 CBA  OBC HBB1 HBB2
CONECT      OBC    2 CBB  CCG
CONECT      CCG    4 OBC  CCF HCG1 HCG2
CONECT      CCF    4 CCG  OCE HCF1 HCF2
CONECT      OCE    2 CCF  CCD
CONECT      CCD    4 OCE  CCC HCD1 HCD2
CONECT      CCC    4 CCD  OCB HCC1 HCC2
CONECT      OCB    2 CCC  CCA
CONECT      CCA    4 OCB  CBZ HCA1 HCA2
CONECT      CBZ    4 CCA  OBY HBZ1 HBZ2
CONECT      OBY    2 CBZ  CBX
CONECT      CBX    4 OBY  CBW HBX1 HBX2
CONECT      CBW    4 CBX  OBV HBW1 HBW2
CONECT      OBV    2 CBW  CBU
CONECT      CBU    4 OBV  CBT HBU1 HBU2
CONECT      CBT    4 CBU  OBS HBT1 HBT2
CONECT      OBS    2 CBT  CBR
CONECT      CBR    4 OBS  CBQ HBR1 HBR2
CONECT      CBQ    4 CBR  OBP HBQ1 HBQ2
CONECT      OBP    2 CBQ  CBO
CONECT      CBO    4 OBP  CBN HBO1 HBO2
CONECT      CBN    4 CBO  OBM HBN1 HBN2
CONECT      OBM    2 CBN  CBL
CONECT      CBL    4 OBM  CBK HBL1 HBL2
CONECT      CBK    4 CBL  OBJ HBK1 HBK2
CONECT      OBJ    2 CBK  CBI
CONECT      CBI    4 OBJ  CBH HBI1 HBI2
CONECT      CBH    4 CBI  OBG HBH1 HBH2
CONECT      OBG    2 CBH  CBF
CONECT      CBF    4 OBG  CBE HBF1 HBF2
CONECT      CBE    4 CBF  OBD HBE1 HBE2
CONECT      OBD    2 CBE  CCH
CONECT      CCH    4 OBD  CCI HCH1 HCH2
CONECT      CCI    4 CCH  OCJ HCI1 HCI2
CONECT      OCJ    2 CCI  CCK
CONECT      CCK    4 OCJ  CCL HCK1 HCK2
CONECT      CCL    4 CCK  OCM HCL1 HCL2
CONECT      OCM    2 CCL  CCN
CONECT      CCN    4 OCM  CCO HCN1 HCN2
CONECT      CCO    4 CCN  OCP HCO1 HCO2
CONECT      OCP    2 CCO  CCQ
CONECT      CCQ    4 OCP  CCR HCQ1 HCQ2
CONECT      CCR    4 CCQ  OCS HCR1 HCR2
CONECT      OCS    2 CCR  CCT
CONECT      CCT    4 OCS  CCU HCT1 HCT2
CONECT      CCU    4 CCT  OCV HCU1 HCU2
CONECT      OCV    2 CCU  CCW
CONECT      CCW    4 OCV  CCX HCW1 HCW2
CONECT      CCX    4 CCW  OCY HCX1 HCX2
CONECT      OCY    2 CCX  CCZ
CONECT      CCZ    4 OCY  CDA HCZ1 HCZ2
CONECT      CDA    4 CCZ  ODB HDA1 HDA2
CONECT      ODB    2 CDA  CDC
CONECT      CDC    4 ODB  CDD HDC1 HDC2
CONECT      CDD    4 CDC  ODE HDD1 HDD2
CONECT      ODE    2 CDD  HDE
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HCG1    1 CCG
CONECT     HCG2    1 CCG
CONECT     HCF1    1 CCF
CONECT     HCF2    1 CCF
CONECT     HCD1    1 CCD
CONECT     HCD2    1 CCD
CONECT     HCC1    1 CCC
CONECT     HCC2    1 CCC
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBU1    1 CBU
CONECT     HBU2    1 CBU
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HCH1    1 CCH
CONECT     HCH2    1 CCH
CONECT     HCI1    1 CCI
CONECT     HCI2    1 CCI
CONECT     HCK1    1 CCK
CONECT     HCK2    1 CCK
CONECT     HCL1    1 CCL
CONECT     HCL2    1 CCL
CONECT     HCN1    1 CCN
CONECT     HCN2    1 CCN
CONECT     HCO1    1 CCO
CONECT     HCO2    1 CCO
CONECT     HCQ1    1 CCQ
CONECT     HCQ2    1 CCQ
CONECT     HCR1    1 CCR
CONECT     HCR2    1 CCR
CONECT     HCT1    1 CCT
CONECT     HCT2    1 CCT
CONECT     HCU1    1 CCU
CONECT     HCU2    1 CCU
CONECT     HCW1    1 CCW
CONECT     HCW2    1 CCW
CONECT     HCX1    1 CCX
CONECT     HCX2    1 CCX
CONECT     HCZ1    1 CCZ
CONECT     HCZ2    1 CCZ
CONECT     HDA1    1 CDA
CONECT     HDA2    1 CDA
CONECT     HDC1    1 CDC
CONECT     HDC2    1 CDC
CONECT     HDD1    1 CDD
CONECT     HDD2    1 CDD
CONECT      HDE    1 ODE
END   
HET    PEU            195
HETSYN     PEU PEG 8000
HETNAM     PEU 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,5
HETNAM   2 PEU 9,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL
FORMUL      PEU    C55 H112 O28

RESIDUE   PEV    127
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5  HN61 HN62
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PEV            127
HETSYN     PEV PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-OLEOYL-SN-GLYCE
HETSYN   2 PEV RO-3-PHOSPHOETHANOLAMINE
HETNAM     PEV (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PA
HETNAM   2 PEV LMITOYLOXY)METHYL]ETHYL STEARATE
FORMUL      PEV    C39 H78 N1 O8 P1

RESIDUE   PEW    127
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  BR2  C39  H40
CONECT      BR2    1 C40
CONECT      C39    4 C40  BR1  C38  H39
CONECT      BR1    1 C39
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5  HN61 HN62
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PEW            127
HETSYN     PEW DIBROMINATED PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-ST
HETSYN   2 PEW EAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
HETNAM     PEW (1R)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PA
HETNAM   2 PEW LMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-DIBROMOOCTADECANO
HETNAM   3 PEW ATE
FORMUL      PEW    C39 H76 Br2 N1 O8 P1

RESIDUE   PEX     84
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O8
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   C3   O6   H3
CONECT      C3     4 C2   O4   H4   H5
CONECT      O4     2 C3   C4
CONECT      C4     3 O4   O5   C5
CONECT      O5     1 C4
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    4 C9   C11  H16  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  C13  H20  H21
CONECT      C13    4 C12  H22  H23  H24
CONECT      O6     2 C2   C14
CONECT      C14    3 O6   O7   C15
CONECT      O7     1 C14
CONECT      C15    4 C14  C16  H25  H26
CONECT      C16    4 C15  C17  H27  H28
CONECT      C17    4 C16  C18  H29  H30
CONECT      C18    4 C17  C19  H31  H32
CONECT      C19    4 C18  C20  H33  H34
CONECT      C20    4 C19  C21  H35  H36
CONECT      C21    4 C20  C22  H37  H38
CONECT      C22    4 C21  C23  H39  H40
CONECT      C23    4 C22  H41  H42  H43
CONECT      O8     2 P1   C24
CONECT      C24    4 O8   C25  H44  H45
CONECT      C25    4 C24  N1   H46  H47
CONECT      N1     3 C25  H48  H49
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C21
CONECT      H38    1 C21
CONECT      H39    1 C22
CONECT      H40    1 C22
CONECT      H41    1 C23
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 N1
CONECT      H49    1 N1
END   
HET    PEX             84
HETNAM     PEX 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
FORMUL      PEX    C25 H49 N1 O8 P1 1-

RESIDUE   PEY     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C8   C13  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    PEY             24
HETNAM     PEY PHENANTHRENE
FORMUL      PEY    C14 H10

RESIDUE   PEZ     20
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2'  C2
CONECT      O2'    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   P
CONECT      P      4 O2   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      HO1    1 O1
CONECT      H2     1 C2
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    PEZ             20
HETNAM     PEZ 2-(PHOSPHONOOXY)BUTANOIC ACID
FORMUL      PEZ    C4 H9 O6 P1

RESIDUE    PF     28
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N15
CONECT      C4     3 C3   C11  H4
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   N16
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     3 C12  C13  H9
CONECT      N10    3 C11  C14  H10
CONECT      C11    3 C4   N10  C13
CONECT      C12    3 C8   C9   C14
CONECT      C13    3 C1   C9   C11
CONECT      C14    3 C5   N10  C12
CONECT      N15    3 C3  H151 H152
CONECT      N16    3 C6  H161 H162
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    PF              28
HETNAM     PF  PROFLAVINE
FORMUL      PF     C13 H12 N3 1+

RESIDUE   PF3     51
CONECT      S1     2 C1   C4
CONECT      C1     3 S1   C2   C16
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 S1   C3   H4
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C8   C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N1   H13
CONECT      N1     2 C13  C14
CONECT      C14    3 N1   C15  H14
CONECT      C15    3 C11  C14  H15
CONECT      C16    3 C1   O1   N2
CONECT      O1     1 C16
CONECT      N2     3 C16  C17  HA
CONECT      C17    4 N2   C18  C20  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  O2   O3
CONECT      O2     1 C19
CONECT      O3     2 C19  H3
CONECT      C20    3 C17  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HA     1 N2
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H3     1 O3
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    PF3             51
HETSYN     PF3 PF-00356231; 3-PHENYL-3-({[4-(4-PYRIDIN-4-YLPHENYL)THIE
HETSYN   2 PF3 N-2-YL]CARBONYL}AMINO)PROPANOIC ACID
HETNAM     PF3 (2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL}CARBOXAMI
HETNAM   2 PF3 DO)(PHENYL)PROPANOIC ACID
FORMUL      PF3    C25 H20 N2 O3 S1

RESIDUE   PF5     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   FD1  CE1
CONECT      FD1    1 CD1
CONECT      CD2    3 CG   FD2  CE2
CONECT      FD2    1 CD2
CONECT      CE1    3 CD1  FE1  CZ
CONECT      FE1    1 CE1
CONECT      CE2    3 CD2  FE2  CZ
CONECT      FE2    1 CE2
CONECT      CZ     3 CE1  CE2  FZ
CONECT      FZ     1 CZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    PF5             23
HETSYN     PF5 FLUORINATED PHENYLALANINE
HETNAM     PF5 2,3,4,5,6-PENTAFLUORO-L-PHENYLALANINE
FORMUL      PF5    C9 H6 F5 N1 O2

RESIDUE   PFA     48
CONECT      O9     1 C14
CONECT      C14    3 O9   N6   N5
CONECT      N6     3 C14  C10  HN6
CONECT      C10    3 N6   O8   C17
CONECT      O8     1 C10
CONECT      N5     3 C14  N3   C4
CONECT      N3     2 N5   C17
CONECT      C17    3 C10  N3  H17C
CONECT      C4     3 N5   C5   C3
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6  HC71 HC72 HC73
CONECT      C3     3 C4   C2   HC3
CONECT      C2     3 C3   C19  C1
CONECT      C19    4 C2  H191 H192 H193
CONECT      C1     3 C6   C2   O20
CONECT      O20    2 C1   C21
CONECT      C21    3 O20  C31  C22
CONECT      C31    3 C21  C29 H31C
CONECT      C22    3 C21  C24 H22C
CONECT      C24    3 C22  C25  C26
CONECT      C25    4 C24  C8   C9  H25C
CONECT      C8     4 C25 HC81 HC82 HC83
CONECT      C9     4 C25 HC91 HC92 HC93
CONECT      C26    3 C24  C29  O27
CONECT      C29    3 C31  C26 H29C
CONECT      O27    2 C26 H27O
CONECT      HN6    1 N6
CONECT     H17C    1 C17
CONECT      HC5    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT      HC3    1 C3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H31C    1 C31
CONECT     H22C    1 C22
CONECT     H25C    1 C25
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     H29C    1 C29
CONECT     H27O    1 O27
END   
HET    PFA             48
HETSYN     PFA 2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENY
HETSYN   2 PFA L]-2H-[1,2,4]TRIAZINE-3,5-DIONE
HETNAM     PFA [4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]
HETNAM   2 PFA -6-AZAURACIL
FORMUL      PFA    C20 H21 N3 O4

RESIDUE   PFB     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   F2
CONECT      C3     3 C2   C4   F3
CONECT      C4     3 C3   C5   F4
CONECT      C5     3 C4   C6   F5
CONECT      C6     3 C1   C5   F6
CONECT      C7     4 C1   O1   H71  H72
CONECT      F2     1 C2
CONECT      F3     1 C3
CONECT      F4     1 C4
CONECT      F5     1 C5
CONECT      F6     1 C6
CONECT      O1     2 C7   HO1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
END   
HET    PFB             16
HETNAM     PFB 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL
FORMUL      PFB    C7 H3 F5 O1

RESIDUE   PFC    104
CONECT      C1     3 C10  N7   O1
CONECT      C2     3 C11  N9   O2
CONECT      C3     3 N5   O3   C36
CONECT      C4     3 C13  N1   O4
CONECT      C5     3 C14  N2   O5
CONECT      C6     3 N6   O6   C35
CONECT      C7     3 C16  N3   O7
CONECT      C8     3 C17  N4   O17
CONECT      C9     3 N8   O8   C37
CONECT      C10    4 C1   C18  N1   H10
CONECT      C11    4 C2   N2   C38  H11
CONECT      C13    4 C4   C21  N3   H13
CONECT      C14    4 C5   N7  H142 H141
CONECT      C16    4 C7   C24  N4   H16
CONECT      C17    4 C8   N9  H172 H171
CONECT      C18    4 C10  C25 H182 H181
CONECT      C21    4 C13  C27 H212 H211
CONECT      C24    4 C16  C29 H242 H241
CONECT      C25    4 C18  C30 H252 H251
CONECT      C27    4 C21  C32 H272 H271
CONECT      C29    4 C24  C34 H292 H291
CONECT      C30    4 C25  N5  H302 H301
CONECT      C32    4 C27  N6  H322 H321
CONECT      C34    4 C29  N8  H342 H341
CONECT      N1     3 C4   C10  H1
CONECT      N2     3 C5   C11  H2
CONECT      N3     3 C7   C13  H3
CONECT      N4     3 C8   C16  H4
CONECT      N5     3 C3   C30  O10
CONECT      N6     3 C6   C32  O11
CONECT      N7     3 C1   C14  H7
CONECT      N8     3 C9   C34  O14
CONECT      N9     3 C2   C17  H9
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     2 C3   FE
CONECT      O4     1 C4
CONECT      O5     1 C5
CONECT      O6     2 C6   FE
CONECT      O7     1 C7
CONECT      O8     2 C9   FE
CONECT      O10    2 FE   N5
CONECT      O11    2 FE   N6
CONECT      O14    2 FE   N8
CONECT      O17    1 C8
CONECT      C35    4 C6  H353 H352 H351
CONECT      C36    4 C3  H363 H362 H361
CONECT      C37    4 C9  H373 H372 H371
CONECT      C38    4 C11  C39 H382 H381
CONECT      C39    3 C38  C40  C41
CONECT      C40    3 C39  C42  H40
CONECT      C41    3 C39  C43  H41
CONECT      C42    3 C40  C44  H42
CONECT      C43    3 C41  C44  H43
CONECT      C44    3 C42  C43  H44
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H16    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 N3
CONECT      H4     1 N4
CONECT      H7     1 N7
CONECT      H9     1 N9
CONECT     H353    1 C35
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H363    1 C36
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H373    1 C37
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
END   
HET    PFC            104
HETNAM     PFC PHENYLFERRICROCIN-IRON
FORMUL      PFC    C34 H48 Fe1 N9 O12

RESIDUE   PFD     48
CONECT      F29    1 C28
CONECT      C28    3 F29  C26  C27
CONECT      C26    3 C28  C24  H26
CONECT      C24    3 C26  C23  H24
CONECT      C27    3 C28  C25  H27
CONECT      C25    3 C27  C23  H25
CONECT      C23    3 C24  C25  O22
CONECT      O22    2 C23  C20
CONECT      C20    3 O22  C16  C17
CONECT      C16    3 C20  C12  H16
CONECT      C12    3 C16  C6   H12
CONECT      C17    3 C20  C13  H17
CONECT      C13    3 C17  C6   H13
CONECT      C6     3 C12  C13  O2
CONECT      O2     2 C6   C1
CONECT      C1     4 O2   C5   C4   C3
CONECT      C5     4 C1   C11  H51  H52
CONECT      C11    4 C5   O15 H111 H112
CONECT      O15    2 C11  C19
CONECT      C19    4 O15  C21 H191 H192
CONECT      C21    4 C19 H211 H212 H213
CONECT      C4     3 C1   O10  N9
CONECT      O10    1 C4
CONECT      N9     3 C4   C14  HN9
CONECT      C14    3 N9   O18  N7
CONECT      O18    1 C14
CONECT      N7     3 C14  C3   HN7
CONECT      C3     3 C1   N7   O8
CONECT      O8     1 C3
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HN9    1 N9
CONECT      HN7    1 N7
END   
HET    PFD             48
HETNAM     PFD 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMID
HETNAM   2 PFD INE-2,4,6(1H,3H,5H)-TRIONE
FORMUL      PFD    C20 H19 F1 N2 O6

RESIDUE   PFE     52
CONECT      O51    2 C47  H51
CONECT      C47    4 O51  C48 H471 H472
CONECT      C48    3 C47  S45  N44
CONECT      S45    2 C48  C43
CONECT      C43    3 S45  C40 H431
CONECT      N44    2 C48  C40
CONECT      C40    3 C43  N44  C36
CONECT      C36    3 C40  C35  C33
CONECT      C35    3 C36  C32 H351
CONECT      C33    3 C36  C37 H331
CONECT      C37    3 C33  C34 H371
CONECT      C34    3 C37  C32 H341
CONECT      C32    3 C35  C34  N3
CONECT      N3     3 C32  C4   H31
CONECT      C4     3 N3   N2   C6
CONECT      N2     2 C4   C7
CONECT      C7     3 N2   N5   H71
CONECT      C6     3 C4   C9   C8
CONECT      C9     3 C6   C13  H91
CONECT      C13    3 C9   O15  C16
CONECT      O15    2 C13  C20
CONECT      C20    4 O15  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C8     3 C6   N5   C18
CONECT      N5     2 C7   C8
CONECT      C18    3 C8   C16 H181
CONECT      C16    3 C13  C18  O17
CONECT      O17    2 C16  C19
CONECT      C19    4 O17  C26 H191 H192
CONECT      C26    4 C19 H261 H262 H263
CONECT      H51    1 O51
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H431    1 C43
CONECT     H351    1 C35
CONECT     H331    1 C33
CONECT     H371    1 C37
CONECT     H341    1 C34
CONECT      H31    1 N3
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PFE             52
HETNAM     PFE {4-[3-(6,7-DIETHOXY-QUINAZOLIN-4-YLAMINO)-PHENYL]-THIAZ
HETNAM   2 PFE OL-2-YL}-METHANOL
FORMUL      PFE    C22 H22 N4 O3 S1

RESIDUE   PFF     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  F
CONECT      F      1 CZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    PFF             23
HETNAM     PFF 4-FLUORO-L-PHENYLALANINE
FORMUL      PFF    C9 H10 F1 N1 O2

RESIDUE   PFG    106
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  C8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   CP1  C14
CONECT      CP1    4 N10  CP2 HP11 HP12
CONECT      CP2    2 CP1  CP3
CONECT      CP3    2 CP2  HP3
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    NP1
CONECT      O      1 C
CONECT      NP1    3 C    CA1 HNP1
CONECT      CA1    4 NP1  CB1  CT1  HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  NP2
CONECT      OE1    1 CD1
CONECT      CT1    3 CA1  O11  O21
CONECT      O11    1 CT1
CONECT      O21    2 CT1 HO21
CONECT      NP2    3 CD1  CA2 HNP2
CONECT      CA2    4 NP2  CB2  CT2  HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD2 HG21 HG22
CONECT      CD2    3 CG2  OE2  NP3
CONECT      OE2    1 CD2
CONECT      CT2    3 CA2  O12  O22
CONECT      O12    1 CT2
CONECT      O22    2 CT2 HO22
CONECT      NP3    3 CD2  CA3 HNP3
CONECT      CA3    4 NP3  CB3  CT3  HA3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CB3  CD3 HG31 HG32
CONECT      CD3    3 CG3  OE3  NP4
CONECT      OE3    1 CD3
CONECT      CT3    3 CA3  O13  O23
CONECT      O13    1 CT3
CONECT      O23    2 CT3 HO23
CONECT      NP4    3 CD3  CA4 HNP4
CONECT      CA4    4 NP4  CB4  CT4  HA4
CONECT      CB4    4 CA4  CG4 HB41 HB42
CONECT      CG4    4 CB4  CD4 HG41 HG42
CONECT      CD4    3 CG4  OE4  OE
CONECT      OE4    1 CD4
CONECT      OE     2 CD4  HOE
CONECT      CT4    3 CA4  O14  O24
CONECT      O14    1 CT4
CONECT      O24    2 CT4 HO24
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT      HP3    1 CP3
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HNP1    1 NP1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
xxCONECT     HO21    1 O21
CONECT     HNP2    1 NP2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
xxCONECT     HO22    1 O22
CONECT     HNP3    1 NP3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
xxCONECT     HO23    1 O23
CONECT     HNP4    1 NP4
CONECT      HA4    1 CA4
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT     HG41    1 CG4
CONECT     HG42    1 CG4
CONECT      HOE    1 OE
xxCONECT     HO24    1 O24
END   
HET    PFG            106
HETNAM     PFG 10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLUTAMIC ACID
FORMUL      PFG    C39 H44 N8 O15

RESIDUE   PFH     53
CONECT      C4     3 C1   C5   H4
CONECT      C7     3 C6   N8   N15
CONECT      C6     3 C7   C3   C5
CONECT      C9     3 N10  N8   H9
CONECT      C21    3 O20  C22  C24
CONECT      C18    4 C19  C17 H181 H182
CONECT      C16    4 N15  C17 H161 H162
CONECT      C19    4 C18  N15 H191 H192
CONECT      C26    3 C23  C27  C25
CONECT      C14    4 O13 H141 H142 H143
CONECT      O13    2 C14  C2
CONECT      C2     3 O13  C1   C3
CONECT      C1     3 C4   C2   O11
CONECT      O11    2 C1   C12
CONECT      C12    4 O11 H121 H122 H123
CONECT      C3     3 C6   C2   H3
CONECT      C5     3 C4   C6   N10
CONECT      N10    2 C9   C5
CONECT      N8     2 C7   C9
CONECT      N15    3 C7   C16  C19
CONECT      C17    4 C18  C16  O20  H17
CONECT      O20    2 C21  C17
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C26  C22  H23
CONECT      C27    3 C26  C28  H27
CONECT      C25    3 C26  C24  C30
CONECT      C24    3 C21  C25  H24
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C27  C29  H28
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H3     1 C3
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
END   
HET    PFH             53
HETNAM     PFH 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]
HETNAM   2 PFH QUINAZOLINE
FORMUL      PFH    C24 H23 N3 O3

RESIDUE   PFI     53
CONECT      F26    1 C23
CONECT      C23    3 F26  C22  C18
CONECT      C22    3 C23  O24  C21
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  C2   C1   H25
CONECT      C2     4 C25 H21A  H22  H23
CONECT      C1     4 C25  H11  H12  H13
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  C12
CONECT      C18    3 C23  C19  H18
CONECT      C12    4 C19  C11 H121 H122
CONECT      C11    4 C12  C5  H111 H112
CONECT      C5     4 C11  C6   C17  O4
CONECT      C6     4 C5   C7   H61  H62
CONECT      C17    4 C5   C13  C16  H17
CONECT      C13    4 C17  C14 H131 H132
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C13  C15 H141 H142
CONECT      O4     2 C5   C3
CONECT      C3     3 O4   O10  C8
CONECT      O10    1 C3
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C6   C8   O9
CONECT      O9     2 C7   HO9
CONECT      H25    1 C25
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H17    1 C17
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H8     1 C8
CONECT      HO9    1 O9
END   
HET    PFI             53
HETNAM     PFI (6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ET
HETNAM   2 PFI HYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE
FORMUL      PFI    C21 H27 F1 O4

RESIDUE   PFJ     51
CONECT      C4     3 C5   C1   H4
CONECT      C7     3 C6   N8   N15
CONECT      C6     3 C7   C3   C5
CONECT      C9     3 N8   N10  H9
CONECT      C21    3 O20  N24  C22
CONECT      C18    4 C19  C17 H181 H182
CONECT      C16    4 N15  C17 H161 H162
CONECT      C19    4 C18  N15 H191 H192
CONECT      C26    3 C25  C27  N23
CONECT      C14    4 O13 H141 H142 H143
CONECT      O13    2 C14  C2
CONECT      C2     3 O13  C3   C1
CONECT      C3     3 C6   C2   H3
CONECT      N8     2 C7   C9
CONECT      N10    2 C9   C5
CONECT      C5     3 C4   C6   N10
CONECT      C1     3 C4   C2   O11
CONECT      O11    2 C1   C12
CONECT      C12    4 O11 H121 H122 H123
CONECT      N15    3 C7   C16  C19
CONECT      C17    4 C18  C16  O20  H17
CONECT      O20    2 C21  C17
CONECT      N24    2 C21  C25
CONECT      C25    3 C26  N24  C30
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  H27
CONECT      N23    2 C26  C22
CONECT      C22    3 C21  N23  H22
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H3     1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H17    1 C17
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H22    1 C22
END   
HET    PFJ             51
HETNAM     PFJ 6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN-
HETNAM   2 PFJ 1-YL]QUINAZOLINE
FORMUL      PFJ    C22 H21 N5 O3

RESIDUE   PFL     31
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C6     3 C1   C5   C10
CONECT      C3     3 C2   C4   HC3
CONECT      C7     4 C2   C8   C9   HC7
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C6   C4   HC5
CONECT      C10    4 C6   C11  C12  H10
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      HO1    1 O1
CONECT      HC3    1 C3
CONECT      HC7    1 C7
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      H10    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    PFL             31
HETSYN     PFL 2,6-DIISOPROPYLPHENOL; PROPOFOL
HETNAM     PFL 2,6-BIS(1-METHYLETHYL)PHENOL
FORMUL      PFL    C12 H18 O1

RESIDUE   PFM     44
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OA   OB
CONECT      OA     1 C
CONECT      OB     2 C    HOB
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD   HG
CONECT      CD     3 CG   OE   C4B
CONECT      OE     2 CD   HOE
CONECT      C4B    3 CD   C4A  H4B
CONECT      C4A    3 C4B  C4   H4A
CONECT      C4     3 C4A  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   C5A
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 C5A  P
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HOB    1 OB
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HOE    1 OE
CONECT      H4B    1 C4B
CONECT      H4A    1 C4A
CONECT      HO3    1 O3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    PFM             44
HETSYN     PFM PYRIDOXYLIDENE-PROPEN-1-YL-3-ALANINE-5-PHOSPHATE
HETNAM     PFM 1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOSPHONOXY)METHYL)-4-P
HETNAM   2 PFM YRIDOXAL-5-OXO-6-HEPTENATE
FORMUL      PFM    C14 H19 N2 O8 P1

RESIDUE   PFP     50
CONECT      CAB    4 OAS HAB1 HAB2 HAB3
CONECT      OAS    2 CAB  CAV
CONECT      CAV    3 OAS  CAG  CAF
CONECT      CAG    3 CAV  CAK  HAG
CONECT      CAK    3 CAG  CAX  HAK
CONECT      CAF    3 CAV  CAJ  HAF
CONECT      CAJ    3 CAF  CAX  HAJ
CONECT      CAX    3 CAK  CAJ  CBA
CONECT      CBA    3 CAX  CBC  CAZ
CONECT      CBC    3 CBA  CAY  CBB
CONECT      CAY    3 CBC  NAQ  NAO
CONECT      NAQ    3 CAY  CAN  HAQ
CONECT      CAN    4 NAQ  CAM HAN1 HAN2
CONECT      CAM    4 CAN  OAC HAM1 HAM2
CONECT      OAC    2 CAM  HAC
CONECT      NAO    2 CAY  CAL
CONECT      CAL    3 NAO  NAP  HAL
CONECT      NAP    2 CAL  CBB
CONECT      CBB    3 CBC  NAP  OAT
CONECT      OAT    2 CBB  CAZ
CONECT      CAZ    3 CBA  OAT  CAW
CONECT      CAW    3 CAZ  CAH  CAI
CONECT      CAH    3 CAW  CAD  HAH
CONECT      CAD    3 CAH  CAU  HAD
CONECT      CAU    3 CAD  OAR  CAE
CONECT      OAR    2 CAU  CAA
CONECT      CAA    4 OAR HAA1 HAA2 HAA3
CONECT      CAE    3 CAU  CAI  HAE
CONECT      CAI    3 CAW  CAE  HAI
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 NAQ
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAC    1 OAC
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAD    1 CAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
END   
HET    PFP             50
HETNAM     PFP 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YL
HETNAM   2 PFP AMINO]-ETHANOL
FORMUL      PFP    C22 H21 N3 O4

RESIDUE   PFQ     42
CONECT      C2     3 N1   N3   H2
CONECT      C10    3 C11  O6   C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   C4   C1
CONECT      N9     3 C4   C8   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      C17    3 C22  C18  H17
CONECT      C1     3 C10  C5   C18
CONECT      C18    3 C19  C17  C1
CONECT      C23    4 C8   O24 H231 H232
CONECT      C8     4 N9   C23 H8C1 H8C2
CONECT      O24    2 C23  H24
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 N9
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H24    1 O24
END   
HET    PFQ             42
HETNAM     PFQ 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL
FORMUL      PFQ    C20 H17 N3 O2

RESIDUE   PFS     89
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   C11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C
CONECT      C      3 O2   OXT  CH3
CONECT      OXT    1 C
CONECT      CH3    4 C   HH31 HH32 HH33
CONECT      C3     4 C2   O3   H31  H32
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      O3     2 C3   P
CONECT      P      4 O3   O31  O32  O33
CONECT      O31    1 P
CONECT      O32    1 P
CONECT      O33    2 P    C31
CONECT      C31    4 O33  C32 H311 H312
CONECT      C32    4 C31  N   H321 H322
CONECT      N      4 C32  C1N  C2N  C3N
CONECT      C1N    4 N   H1N1 H1N2 H1N3
CONECT      C2N    4 N   H2N1 H2N2 H2N3
CONECT      C3N    4 N   H3N1 H3N2 H3N3
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H1N1    1 C1N
CONECT     H1N2    1 C1N
CONECT     H1N3    1 C1N
CONECT     H2N1    1 C2N
CONECT     H2N2    1 C2N
CONECT     H2N3    1 C2N
CONECT     H3N1    1 C3N
CONECT     H3N2    1 C3N
CONECT     H3N3    1 C3N
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PFS             89
HETSYN     PFS PLATELET ACTIVATING FACTOR
HETNAM     PFS 1-O-OCTADECYL-2-ACETYL-SN-GLYCEROL-3-PHOSPHOCHOLINE
FORMUL      PFS    C26 H54 N1 O7 P1

RESIDUE   PFZ     44
CONECT      C1     4 O2   C3   C4   C5
CONECT      O2     2 C1   HO2
CONECT      C3     3 C1   C12  C16
CONECT      C4     4 C1   C6   H41  H42
CONECT      C5     4 C1   N11  H51  H52
CONECT      C6     4 C4   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      N11    3 C5   C17  C20
CONECT      C12    3 C3   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15 CL22
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C3   C15 CL21
CONECT      C17    3 N11  C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N11  N19  H20
CONECT     CL21    1 C16
CONECT     CL22    1 C14
CONECT      HO2    1 O2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    PFZ             44
HETNAM     PFZ 1-(N-IMIDAZOLYL)-2-HYDROXY-2-(2,3-DICHLOROPHENYL)OCTANE
FORMUL      PFZ    C17 H22 Cl2 N2 O1

RESIDUE   PG0     20
CONECT      C5     4 O2   H51  H52  H53
CONECT      O2     2 C5   C4
CONECT      C4     4 O2   C3   H41  H42
CONECT      C3     4 C4   O1   H31  H32
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H21  H22
CONECT      C1     4 C2   OTT  H11  H12
CONECT      OTT    2 C1   HTT
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HTT    1 OTT
END   
HET    PG0             20
HETSYN     PG0 PEG 6000
HETNAM     PG0 2-(2-METHOXYETHOXY)ETHANOL
FORMUL      PG0    C5 H12 O3

RESIDUE   PG1     53
CONECT      S1     2 C2   C5
CONECT      C2     4 S1   C3   C9   C10
CONECT      C3     4 C2   N4   C11  H12
CONECT      N4     3 C3   C5   H11
CONECT      C5     4 S1   N4   C6   H10
CONECT      C6     4 C5   C7   N14  H9
CONECT      C7     3 C6   O8   OG
CONECT      O8     1 C7
CONECT      C9     4 C2   H14  H15  H16
CONECT      C10    4 C2   H17  H18  H19
CONECT      C11    3 C3   O12  O13
CONECT      O12    1 C11
CONECT      O13    1 C11
CONECT      N14    3 C6   C15  H8
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  C18  H6   H7
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H5
CONECT      C20    3 C19  C21  H4
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C23 HC22
CONECT      C23    3 C18  C22  H1
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    H22
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 C7   CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    1 C
CONECT      H12    1 C3
CONECT      H11    1 N4
CONECT      H10    1 C5
CONECT      H9     1 C6
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H8     1 N14
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H5     1 C19
CONECT      H4     1 C20
CONECT      H3     1 C21
CONECT     HC22    1 C22
CONECT      H1     1 C23
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H22    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    PG1             53
HETNAM     PG1 PENICILLIN G ACYL-SERINE
FORMUL      PG1    C19 H23 N3 O7 S1 2-

RESIDUE   PG2     57
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C12  H8
CONECT      C9     4 C8   C10  O3   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  O4
CONECT      C12    4 C8   C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16  O5   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O3     2 C9   HO3
CONECT      O4     1 C11
CONECT      O5     2 C15  HO5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO5    1 O5
END   
HET    PG2             57
HETSYN     PG2 (5E,13E)-9,15-DIHYDROXY-11-OXOPROSTA-5,13-DIEN-1-OIC AC
HETSYN   2 PG2 ID
HETNAM     PG2 PROSTAGLANDIN D2
FORMUL      PG2    C20 H32 O5

RESIDUE   PG3     20
CONECT      OA     2 CB   HA
CONECT      CB     4 OA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      HA     1 OA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    PG3             20
HETNAM     PG3 GUANIDINE-3-PROPANOL
FORMUL      PG3    C4 H12 N3 O1 1+

RESIDUE   PG4     31
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   O3   H41  H42
CONECT      O3     2 C4   C5
CONECT      C5     4 O3   C6   H51  H52
CONECT      C6     4 C5   O4   H61  H62
CONECT      O4     2 C6   C7
CONECT      C7     4 O4   C8   H71  H72
CONECT      C8     4 C7   O5   H81  H82
CONECT      O5     2 C8   HO5
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO5    1 O5
END   
HET    PG4             31
HETNAM     PG4 TETRAETHYLENE GLYCOL
FORMUL      PG4    C8 H18 O5

RESIDUE   PG5     30
CONECT      C1     4 O1   H11  H12  H13
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O2   H31  H32
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   C5   H41  H42
CONECT      C5     4 C4   O3   H51  H52
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   C7   H61  H62
CONECT      C7     4 C6   O4   H71  H72
CONECT      O4     2 C7   C8
CONECT      C8     4 O4   H81  H82  H83
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    PG5             30
HETNAM     PG5 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE
FORMUL      PG5    C8 H18 O4

RESIDUE   PG6     44
CONECT      C1     4 O1   H11  H12  H13
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O2   H31  H32
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   C5   H41  H42
CONECT      C5     4 C4   O3   H51  H52
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   C7   H61  H62
CONECT      C7     4 C6   O4   H71  H72
CONECT      O4     2 C7   C8
CONECT      C8     4 O4   C9   H81  H82
CONECT      C9     4 C8   O5   H91  H92
CONECT      O5     2 C9   C10
CONECT      C10    4 O5   C11 H101 H102
CONECT      C11    4 C10  O6  H111 H112
CONECT      O6     2 C11  C12
CONECT      C12    4 O6  H121 H122 H123
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    PG6             44
HETNAM     PG6 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}
HETNAM   2 PG6 -ETHANE
FORMUL      PG6    C12 H26 O6

RESIDUE   PG7     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      O4'    2 C1'  C4'
CONECT      N2     3 C2   HN2  H21
CONECT      O6     2 C6   H6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C1'  C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N2   N3   N1
CONECT      N1     2 C6   C2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      HN2    1 N2
CONECT      H21    1 N2
CONECT      H6     1 O6
CONECT      H8     1 C8
xxCONECT     HOP3    1 OP3
END   
HET    PG7             37
HETNAM     PG7 ((2R,3R,5R)-5-(2-AMINO-6-HYDROXY-9H-PURIN-9-YL)-3-HYDRO
HETNAM   2 PG7 XY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      PG7    C10 H14 N5 O7 P1

RESIDUE   PG8     75
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O6
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   C3   O5   H3
CONECT      C3     4 C2   O4   H4   H5
CONECT      O4     2 C3   H6
CONECT      O5     2 C2   H7
CONECT      O6     2 P1   C4
CONECT      C4     4 O6   C5   H8   H9
CONECT      C5     4 C4   C6   O9   H10
CONECT      C6     4 C5   O7   H11  H12
CONECT      O7     2 C6   C7
CONECT      C7     3 O7   O8   C8
CONECT      O8     1 C7
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C13  H25  H26  H27
CONECT      O9     2 C5   C15
CONECT      C15    3 O9   O10  C16
CONECT      O10    1 C15
CONECT      C16    4 C15  C17  H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C17  C19  H32  H33
CONECT      C19    4 C18  C20  H34  H35
CONECT      C20    4 C19  C21  H36  H37
CONECT      C21    4 C20  C22  H38  H39
CONECT      C22    4 C21  H40  H41  H42
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 O4
CONECT      H7     1 O5
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C22
END   
HET    PG8             75
HETNAM     PG8 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)
FORMUL      PG8    C22 H42 O10 P1 1-

RESIDUE   PG9     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     3 CA   CG1  CG2
CONECT      CG1    3 CB   CD1  HG1
CONECT      CD1    3 CG1  CE   HD1
CONECT      CE     3 CD1  CD2  HE
CONECT      CD2    3 CE   CG2  HD2
CONECT      CG2    3 CB   CD2  HG2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HG1    1 CG1
CONECT      HD1    1 CD1
CONECT      HE     1 CE
CONECT      HD2    1 CD2
CONECT      HG2    1 CG2
CONECT      HXT    1 OXT
END   
HET    PG9             20
HETNAM     PG9 D-PHENYLGLYCINE
FORMUL      PG9    C8 H9 N1 O2

RESIDUE   PGA     14
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    2 P    C2
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      C2     4 O1P  C1   H21  H22
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    PGA             14
HETNAM     PGA 2-PHOSPHOGLYCOLIC ACID
FORMUL      PGA    C2 H5 O6 P1

RESIDUE   PGC     16
CONECT      C1     3 C2   N2   O1
CONECT      C2     4 C1   O1P  H21  H22
CONECT      N2     3 C1   O2   HN
CONECT      O2     2 N2   HO2
CONECT      O1     1 C1
CONECT      O1P    2 C2   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN     1 N2
CONECT      HO2    1 O2
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    PGC             16
HETNAM     PGC O-PHOSPHOGLYCOLOHYDROXAMATE
FORMUL      PGC    C2 H6 N1 O6 P1

RESIDUE   PGD     71
CONECT      PB     4 O1B  O2B  O3B  O5'
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PA
CONECT      O3A    2 PA   C10
CONECT      PA     4 O3B  O3A  O1A  O2A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PB   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 O3A  C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  C23
CONECT      C12    3 C11  S12  C13
CONECT      S12    2 C12  H12
CONECT      C13    3 C12  S13  C14
CONECT      S13    2 C13  H13
CONECT      C14    4 C13  N15  C23  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  O17  N18
CONECT      O17    1 C17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N19  N20
CONECT      N19    3 C19 H191 H192
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  N22
CONECT      N22    3 C21  C23  H22
CONECT      C23    4 O11  C14  N22  H23
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 S12
CONECT      H13    1 S13
CONECT      H14    1 C14
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H22    1 N22
CONECT      H23    1 C23
END   
HET    PGD             71
HETNAM     PGD 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-O
HETNAM   2 PGD XA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEO
HETNAM   3 PGD TIDE
FORMUL      PGD    C20 H24 N10 O13 P2 S2

RESIDUE   PGE     24
CONECT      C1     4 O1   C2   H1   H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   H2   H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H3   H32
CONECT      C4     4 C3   O3   H4   H42
CONECT      O4     2 C6   HO4
CONECT      C6     4 O4   C5   H6   H62
CONECT      C5     4 C6   O3   H5   H52
CONECT      O3     2 C4   C5
CONECT      H1     1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H52    1 C5
END   
HET    PGE             24
HETNAM     PGE TRIETHYLENE GLYCOL
FORMUL      PGE    C6 H14 O4

RESIDUE   PGG     38
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      P1     4 O1   O2   O3   C8
CONECT      O1     2 C1   P1
CONECT      O2     2 P1  HO21
CONECT      O3     1 P1
CONECT      C8     4 P1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      N2     3 C11  C12 HN21
CONECT      O6     1 C11
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    3 C12  O7   O8
CONECT      O7     2 C13 HO71
CONECT      O8     1 C13
CONECT      N1     3 C4   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
xxCONECT     HO21    1 O2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN21    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HO71    1 O7
END   
HET    PGG             38
HETSYN     PGG N-PYRIDOXYL-3-[2-AMINO-ETHOXY-METHYLENE]ALANINE-5-MONOP
HETSYN   2 PGG HOSPHATE
HETNAM     PGG PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE
FORMUL      PGG    C12 H15 N2 O8 P1

RESIDUE   PGH     16
CONECT      C1     3 C2   N2   O1
CONECT      C2     4 C1   O1P  H21  H22
CONECT      N2     3 C1   O2   HN
CONECT      O2     2 N2   HO2
CONECT      O1     1 C1
CONECT      O1P    2 C2   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN     1 N2
CONECT      HO2    1 O2
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    PGH             16
HETNAM     PGH PHOSPHOGLYCOLOHYDROXAMIC ACID
FORMUL      PGH    C2 H6 N1 O6 P1

RESIDUE   PGI     43
CONECT      O6     2 C6   H6
CONECT      C6     4 O6   C5  H6C1 H6C2
CONECT      C5     4 C6   C4   N1   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      N1     3 C5   C8   C1
CONECT      C8     3 N1   C7   H8
CONECT      C7     3 C8   N2   C9
CONECT      N2     3 C7   C1   HD
CONECT      C1     3 C2   N1   N2
CONECT      C9     4 C7   C10 H9C1 H9C2
CONECT      C10    4 C9   C14 H101 H102
CONECT      C14    3 C10  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  H11
CONECT      H6     1 O6
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT      H8     1 C8
CONECT      HD     1 N2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H11    1 C11
END   
HET    PGI             43
HETNAM     PGI (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,6
HETNAM   2 PGI ,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
FORMUL      PGI    C16 H21 N2 O4 1+

RESIDUE   PGJ     49
CONECT      C1     3 N2   C5   C17
CONECT      N2     3 C1   O3   C6
CONECT      O3     2 N2   C4
CONECT      C4     3 O3   C5   O47
CONECT      C5     3 C1   C4   C35
CONECT      C6     4 N2   O7   H61  H62
CONECT      O7     2 C6   C10
CONECT      C10    4 O7   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C17    3 C1   C18  N22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  O23
CONECT      N22    2 C17  C21
CONECT      O23    2 C21  C24
CONECT      C24    3 O23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  O34
CONECT      O34    2 C29  H34
CONECT      C35    3 C5   C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  F45
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      F45    1 C38
CONECT      O47    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 O34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    PGJ             49
HETNAM     PGJ 2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHEN
HETNAM   2 PGJ OXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE
FORMUL      PGJ    C22 H18 F1 N3 O5

RESIDUE   PGK    130
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  BR2  C39  H40
CONECT      BR2    1 C40
CONECT      C39    4 C40  BR1  C38  H39
CONECT      BR1    1 C39
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PGK            130
HETSYN     PGK DIBROMINATED PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-STEARO
HETSYN   2 PGK YL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)
HETSYN   3 PGK ] (SODIUM SALT)
HETNAM     PGK (1R)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH
HETNAM   2 PGK ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-D
HETNAM   3 PGK IBROMOOCTADECANOATE
FORMUL      PGK    C40 H77 Br2 O10 P1

RESIDUE   PGL     11
CONECT      N      3 C    HN1  HN2
CONECT      C      4 N    P    H1   H2
CONECT      P      4 C    O1   O2   HP
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HP     1 P
xxCONECT      HO2    1 O2
END   
HET    PGL             11
HETNAM     PGL AMINOMETHYLENEPHOSPHINIC ACID
FORMUL      PGL    C1 H6 N1 O2 P1

RESIDUE   PGM     76
CONECT      C1     4 O1   C2  HC11 HC12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O4  HC31 HC32
CONECT      O4     2 C3   P5
CONECT      P5     4 O4   O5A  O5B  O6
CONECT      O5A    1 P5
CONECT      O5B    1 P5
CONECT      O6     2 P5   C7
CONECT      C7     4 O6   C8  HC71 HC72
CONECT      C8     4 C7   O8   C9   HC8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   OQ2 HC91 HC92
CONECT      OQ1    1 CA
CONECT      OQ2    2 C9   CA
CONECT      CA     3 OQ1  OQ2  CB
CONECT      CB     4 CA   CC  HCB1 HCB2
CONECT      CC     4 CB   CD  HCC1 HCC2
CONECT      CD     4 CC   CE  HCD1 HCD2
CONECT      CE     4 CD   CF  HCE1 HCE2
CONECT      CF     4 CE   CG  HCF1 HCF2
CONECT      CG     4 CF   CH  HCG1 HCG2
CONECT      CH     4 CG   CI  HCH1 HCH2
CONECT      CI     4 CH   CJ  HCI1 HCI2
CONECT      CJ     4 CI   CK  HCJ1 HCJ2
CONECT      CK     4 CJ   CL  HCK1 HCK2
CONECT      CL     4 CK   CM  HCL1 HCL2
CONECT      CM     4 CL   CN  HCM1 HCM2
CONECT      CN     4 CM   CO  HCN1 HCN2
CONECT      CO     4 CN   CP  HCO1 HCO2
CONECT      CP     4 CO  HCP1 HCP2 HCP3
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HO8    1 O8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT     HCF1    1 CF
CONECT     HCF2    1 CF
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCH1    1 CH
CONECT     HCH2    1 CH
CONECT     HCI1    1 CI
CONECT     HCI2    1 CI
CONECT     HCJ1    1 CJ
CONECT     HCJ2    1 CJ
CONECT     HCK1    1 CK
CONECT     HCK2    1 CK
CONECT     HCL1    1 CL
CONECT     HCL2    1 CL
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCO1    1 CO
CONECT     HCO2    1 CO
CONECT     HCP1    1 CP
CONECT     HCP2    1 CP
CONECT     HCP3    1 CP
END   
HET    PGM             76
HETSYN     PGM LYSOPHOSPHATIDYLGLYCEROL
HETNAM     PGM 1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYC
HETNAM   2 PGM EROL)]
FORMUL      PGM    C22 H44 O9 P1 1-

RESIDUE   PGN     42
CONECT      P1     4 O4P  O5P  O6P  O3'
CONECT      O4P    1 P1
CONECT      O5P    2 P1  HOP5
CONECT      O6P    2 P1  HOP6
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P1   C3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    PGN             42
HETNAM     PGN 2'-DEOXYGUANOSINE-3',5'-DIPHOSPHATE
FORMUL      PGN    C10 H15 N5 O10 P2

RESIDUE   PGO     13
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    PGO             13
HETNAM     PGO 1,2-PROPANEDIOL
FORMUL      PGO    C3 H8 O2

RESIDUE   PGP     43
CONECT      P1     4 O4P  O5P  O6P  O3'
CONECT      O4P    1 P1
CONECT      O5P    2 P1  HOP5
CONECT      O6P    2 P1  HOP6
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P1   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    PGP             43
HETNAM     PGP GUANOSINE-3',5'-DIPHOSPHATE
FORMUL      PGP    C10 H15 N5 O11 P2

RESIDUE   PGQ     13
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    PGQ             13
HETNAM     PGQ S-1,2-PROPANEDIOL
FORMUL      PGQ    C3 H8 O2

RESIDUE   PGR     13
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    PGR             13
HETNAM     PGR R-1,2-PROPANEDIOL
FORMUL      PGR    C3 H8 O2

RESIDUE   PGS     42
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA  HOA3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   S6   N1
CONECT      S6     2 C6   P
CONECT      P      4 S6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOA2    1 O2A
xxCONECT     HOA3    1 O3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    PGS             42
HETNAM     PGS 2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE
FORMUL      PGS    C10 H15 N4 O10 P2 S1 1+

RESIDUE   PGT    130
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PGT            130
HETSYN     PGT PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-OLEOYL-SN-GLYCERO-3
HETSYN   2 PGT -[PHOSPHO-RAC-(1-GLYCEROL)](SODIUM SALT)
HETNAM     PGT (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH
HETNAM   2 PGT ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE
FORMUL      PGT    C40 H79 O10 P1

RESIDUE   PGU     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD  HOE1
CONECT      OE2    1 CD
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE1    1 OE1
CONECT      HO     1 O
END   
HET    PGU             44
HETNAM     PGU N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-
HETNAM   2 PGU 4-yl}methyl)-L-glutamic acid
FORMUL      PGU    C13 H19 N2 O9 P1

RESIDUE   PGV    128
CONECT      P      4 O11  O12  O13  O14
CONECT      C01    4 C02  O03 H011 H012
CONECT      C02    4 C01  C03  O01  H02
CONECT      C03    4 C02  O11 H031 H032
CONECT      C04    4 C05  O12 H041 H042
CONECT      C05    4 C04  C06  O05  H05
CONECT      C06    4 C05  O06 H061 H062
CONECT      O01    2 C02  C1
CONECT      O02    1 C1
CONECT      O03    2 C01  C19
CONECT      O04    1 C19
CONECT      O05    2 C05  H1
CONECT      O06    2 C06  H06
CONECT      O11    2 P    C03
CONECT      O12    2 P    C04
CONECT      O13    1 P
CONECT      O14    2 P    H14
CONECT      C1     3 O01  O02  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 O03  O04  C20
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT      H02    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT      H05    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      H1     1 O05
CONECT      H06    1 O06
xxCONECT      H14    1 O14
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    PGV            128
HETSYN     PGV PHOSPHATIDYLGLYCEROL, 2-VACCENOYL-1-PALMITOYL-SN-GLYCER
HETSYN   2 PGV OL-3-PHOSPHOGLYCEROL
HETNAM     PGV (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH
HETNAM   2 PGV ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-1
HETNAM   3 PGV 1-ENOATE
FORMUL      PGV    C40 H77 O10 P1

RESIDUE   PGX     58
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C12  H81
CONECT      C9     4 C8   C10  O3   H91
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  O4  H111
CONECT      C12    4 C8   C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    4 C14  C16  O5  H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 C9   O4
CONECT      O4     2 C11  O3
CONECT      O5     2 C15  O6
CONECT      O6     2 O5  HO61
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO2    1 O2
CONECT     HO61    1 O6
END   
HET    PGX             58
HETSYN     PGX PROSTAGLANDIN G2
HETNAM     PGX 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1
HETNAM   2 PGX ]HEPT-5-YL]-HEPT-5-ENOIC ACID
FORMUL      PGX    C20 H32 O6

RESIDUE   PGY     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     3 CA   CG1  CG2
CONECT      CG1    3 CB   CD1  HG1
CONECT      CG2    3 CB   CD2  HG2
CONECT      CD1    3 CG1  CE   HD1
CONECT      CD2    3 CG2  CE   HD2
CONECT      CE     3 CD1  CD2  HE
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE     1 CE
CONECT      HXT    1 OXT
END   
HET    PGY             20
HETNAM     PGY PHENYLGLYCINE
FORMUL      PGY    C8 H9 N1 O2

RESIDUE   PH1    133
CONECT      O1     2 C1   C51
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C3   H41  H42 H43A
CONECT      C5     4 C3   C6   H51 H52A
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      O31    2 C31  C52
CONECT      C31    4 O31  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39  C40  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48 H501 H502 H503
CONECT      C51    4 O1   C52 H511 H512
CONECT      C52    4 O31  C51  C53  H52
CONECT      C53    4 C52 H531 H532 H533
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H43A    1 C4
CONECT      H51    1 C5
CONECT     H52A    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
END   
HET    PH1            133
HETSYN     PH1 PHYTANYL MOIETY
HETNAM     PH1 1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADECAN-16-OXY]-PROPANE
FORMUL      PH1    C43 H88 O2

RESIDUE   PH2     23
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   C3   C11
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C10  HN4
CONECT      N5     2 C6   C10
CONECT      C6     3 N5   N6   N7
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 N4   N5   C9
CONECT      C11    4 C2   O4  H111 H112
CONECT      O4     2 C11  HO4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO4    1 O4
END   
HET    PH2             23
HETNAM     PH2 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE
FORMUL      PH2    C7 H9 N5 O2

RESIDUE   PH3     20
CONECT      CL     1 C4
CONECT      C1     3 C2   C6   NE
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 CL   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      NE     3 C1   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   OH   HN1
CONECT      NH2    2 CZ   HN2
CONECT      OH     2 NH1  HO
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HNE    1 NE
CONECT      HN1    1 NH1
CONECT      HN2    1 NH2
CONECT      HO     1 OH
END   
HET    PH3             20
HETNAM     PH3 N-(CHLOROPHENYL)-N'-HYDROXYGUANIDINE
FORMUL      PH3    C7 H8 Cl1 N3 O1

RESIDUE   PH5     56
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1B
CONECT      C2     4 C1   O2   C3   O6
CONECT      O2     2 C2   CB
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HB
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HC
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HD
CONECT      C9     4 C8   O9  H9C1 H9C2
CONECT      O9     2 C9   H9
CONECT      CB     4 O2   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H1B    1 O1B
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      HB     1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HC     1 O7
CONECT      H8     1 C8
CONECT      HD     1 O8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H9     1 O9
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    PH5             56
HETNAM     PH5 2-PHENYL-PROP5AC
FORMUL      PH5    C19 H27 N1 O9

RESIDUE   PH7     44
CONECT      C1     3 C2   CB2  H1
CONECT      C2     3 C1   N    CD2
CONECT      N      3 C2   C    HN
CONECT      C      3 N    O    CC1
CONECT      O      1 C
CONECT      CB2    3 C1   CB3  CB1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB6    3 CB5  CB4  OAB
CONECT      CB1    3 CB2  CB5  HB1
CONECT      CB5    3 CB6  CB1  HB5
CONECT      CA1    3 CA2  CA6  OAB
CONECT      CA2    3 CA1  CA3 BRA2
CONECT      CA3    3 CA2  CA4  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CD2    3 C2   OC1  OC2
CONECT      OC1    2 CD2  HC1
CONECT      OC2    1 CD2
CONECT      CC1    3 C    CC2  CC6
CONECT      CC2    3 CC1  CC3  HC2
CONECT      CC3    3 CC2  CC4  HC3
CONECT      CC4    3 CC3  CC5  HC4
CONECT      CC5    3 CC4  CC6  HC5
CONECT      CC6    3 CC1  CC5  HC6
CONECT      CB4    3 CB3  CB6  HB4
CONECT      OAB    2 CB6  CA1
CONECT     BRA2    1 CA2
CONECT      H1     1 C1
CONECT      HN     1 N
CONECT      HB3    1 CB3
CONECT      HB1    1 CB1
CONECT      HB5    1 CB5
CONECT      HA3    1 CA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
xxCONECT      HC1    1 OC1
CONECT      HC2    1 CC2
CONECT      HC3    1 CC3
CONECT      HC4    1 CC4
CONECT      HC5    1 CC5
CONECT      HC6    1 CC6
CONECT      HB4    1 CB4
END   
HET    PH7             44
HETNAM     PH7 (2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PR
HETNAM   2 PH7 OPENOIC ACID
FORMUL      PH7    C22 H16 Br1 N1 O4

RESIDUE   PH9     60
CONECT      CB2    3 CB3  CB1  C1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB6  HB4
CONECT      CB6    3 CB4  CB5  OAB
CONECT      CB5    3 CB6  CB1  HB5
CONECT      CB1    3 CB2  CB5  HB1
CONECT      C2     4 C1   N    CO2  H2
CONECT      C1     4 CB2  C2   H11  H12
CONECT      N      3 C2   C    HN
CONECT      C      3 N    O    CC1
CONECT      CO2    3 C2   OC1  OC2
CONECT      O      1 C
CONECT      OC1    2 CO2  HC1
CONECT      OC2    1 CO2
CONECT      OAB    2 CB6  CA1
CONECT      CA1    3 OAB  CA2  CA6
CONECT      CA2    3 CA1  CA3 BRA2
CONECT      CA3    3 CA2  CA4  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT     BRA2    1 CA2
CONECT      CC4    4 CC3  CC5 HC41 HC42
CONECT      CC3    4 CC4  CC6  CC9  HC3
CONECT      CC5    4 CC4  CC2  C10  HC5
CONECT      CC2    4 CC5  CC1 HC21 HC22
CONECT      CC6    4 CC3  CC1 HC61 HC62
CONECT      CC1    4 C    CC2  CC6  CC7
CONECT      C10    4 CC5  CC8 H101 H102
CONECT      CC8    4 C10  CC9  CC7  HC8
CONECT      CC9    4 CC3  CC8 HC91 HC92
CONECT      CC7    4 CC1  CC8 HC71 HC72
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB1    1 CB1
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN     1 N
xxCONECT      HC1    1 OC1
CONECT      HA3    1 CA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT     HC41    1 CC4
CONECT     HC42    1 CC4
CONECT      HC3    1 CC3
CONECT      HC5    1 CC5
CONECT     HC21    1 CC2
CONECT     HC22    1 CC2
CONECT     HC61    1 CC6
CONECT     HC62    1 CC6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HC8    1 CC8
CONECT     HC91    1 CC9
CONECT     HC92    1 CC9
CONECT     HC71    1 CC7
CONECT     HC72    1 CC7
END   
HET    PH9             60
HETNAM     PH9 (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-BROMOPHENOX
HETNAM   2 PH9 Y)PHENYL]PROP-2-ENOIC ACID
FORMUL      PH9    C26 H28 Br1 N1 O4

RESIDUE   PHA     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    PHA             22
HETNAM     PHA PHENYLALANINAL
FORMUL      PHA    C9 H11 N1 O1

RESIDUE   PHB     16
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C4   HO4
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
END   
HET    PHB             16
HETNAM     PHB P-HYDROXYBENZOIC ACID
FORMUL      PHB    C7 H6 O3

RESIDUE   PHC     25
CONECT      N      3 C    CA   CB
CONECT      C      3 N    O    H
CONECT      O      1 C
CONECT      CA     4 N    HA1  HA2  HA3
CONECT      CB     4 N    CG2  CG   HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    PHC             25
HETNAM     PHC N-METHYL-N-(METHYLBENZYL)FORMAMIDE
FORMUL      PHC    C10 H13 N1 O1

RESIDUE   PHD     21
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG   P
CONECT      OD2    1 CG
CONECT      P      4 OD1  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2O
CONECT      OP3    2 P    H3O
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
xxCONECT      H2O    1 OP2
xxCONECT      H3O    1 OP3
CONECT      HXT    1 OXT
END   
HET    PHD             21
HETNAM     PHD ASPARTYL PHOSPHATE
FORMUL      PHD    C4 H8 N1 O7 P1

RESIDUE   PHE     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
END   
HET    PHE             23
HETNAM     PHE PHENYLALANINE
FORMUL      PHE    C9 H11 N1 O2

RESIDUE   PHF     40
CONECT      O01    3 HFA  HFD  HFE
CONECT      O02    4 HFA  HFB  HFC  HFD
CONECT      OAE    2 HFA  HFE
CONECT      OA1    2 HFA HA11
CONECT      OAB    2 HFA  HFB
CONECT      OBC    2 HFB  HFC
CONECT      OBD    2 HFB  HFD
CONECT      OB1    2 HFB HB11
CONECT      OB2    2 HFB HB21
CONECT      OB3    2 HFB HB31
CONECT      OCD    2 HFC  HFD
CONECT      OC1    2 HFC HC11
CONECT      OC2    2 HFC HC21
CONECT      OC3    2 HFC HC31
CONECT      ODE    2 HFD  HFE
CONECT      OD1    2 HFD HD11
CONECT      OE1    2 HFE HE11
CONECT      OE2    2 HFE HE21
CONECT      OE3    2 HFE HE31
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     2 HFE  P
CONECT      O2     2 HFD  P
CONECT      O3     2 HFA  P
CONECT      O4     1 P
CONECT     HA11    1 OA1
CONECT     HB11    1 OB1
CONECT     HB21    1 OB2
CONECT     HB31    1 OB3
CONECT     HC11    1 OC1
CONECT     HC21    1 OC2
CONECT     HC31    1 OC3
CONECT     HD11    1 OD1
CONECT     HE11    1 OE1
CONECT     HE21    1 OE2
CONECT     HE31    1 OE3
END   
HET    PHF             40
HETNAM     PHF HF-OXO-PHOSPHATE CLUSTER PHF
FORMUL      PHF    H11 Hf5 O23 P1

RESIDUE   PHG     12
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   HG
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HG     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    PHG             12
HETNAM     PHG PHENYLMERCURY
FORMUL      PHG    C6 H5 Hg1

RESIDUE   PHH     16
CONECT      C1     3 C2   C9  CL10
CONECT      C2     3 C1   C3   C6
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   C6   O11
CONECT      C6     3 C2   C5   C7
CONECT      C7     3 C6   CL7  C8
CONECT      CL7    1 C7
CONECT      C8     3 C7   CL8  C9
CONECT      CL8    1 C8
CONECT      C9     3 C1   C8   CL9
CONECT      CL9    1 C9
CONECT     CL10    1 C1
CONECT      O11    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    PHH             16
HETSYN     PHH 4,5,6,7-TETRACHLORO-3H-ISOBENZOFURAN-1-ONE
HETNAM     PHH 4,5,6,7-TETRACHLORO-PHTHALIDE
FORMUL      PHH    C8 H2 Cl4 O2

RESIDUE   PHI     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  I
CONECT      I      1 CZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
END   
HET    PHI             23
HETNAM     PHI IODO-PHENYLALANINE
FORMUL      PHI    C9 H10 I1 N1 O2

RESIDUE   PHJ     19
CONECT      N      3 C    C1   H
CONECT      C      3 N    O    OXT
CONECT      O      2 C    N2
CONECT      OXT    1 C
CONECT      C1     3 N    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N2     3 O    H21  H22
CONECT      H      1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    PHJ             19
HETSYN     PHJ N-[(AMINOOXY)CARBONYL]ANILINE
HETNAM     PHJ N-[(AMINOOXY)CARBONYL]-N-PHENYLAMINE
FORMUL      PHJ    C7 H8 N2 O2

RESIDUE   PHK     27
CONECT      CB     4 CG   CA   H6   H7
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H1
CONECT      CD2    3 CG   CE2  H5
CONECT      CE1    3 CD1  CZ   H2
CONECT      CE2    3 CD2  CZ   H4
CONECT      CZ     3 CE1  CE2  H3
CONECT      O      2 C    H9
CONECT      C1     4 CL   C    H11  H12
CONECT      CL     1 C1
CONECT      C      4 O    C1   CA   H
CONECT      N      3 CA   H13  H14
CONECT      CA     4 CB   C    N    H8
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H1     1 CD1
CONECT      H5     1 CD2
CONECT      H2     1 CE1
CONECT      H4     1 CE2
CONECT      H3     1 CZ
CONECT      H9     1 O
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H      1 C
CONECT      H13    1 N
CONECT      H14    1 N
CONECT      H8     1 CA
END   
HET    PHK             27
HETNAM     PHK (2R,3S)-3-AMINO-1-CHLORO-4-PHENYL-BUTAN-2-OL
FORMUL      PHK    C10 H14 Cl1 N1 O1

RESIDUE   PHL     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   O    HC1  HC2
CONECT      O      2 C    HO
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HO     1 O
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    PHL             24
HETNAM     PHL L-PHENYLALANINOL
FORMUL      PHL    C9 H13 N1 O1

RESIDUE   PHM     25
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 CM   CA   O
CONECT      O      1 C
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    PHM             25
HETNAM     PHM PHENYLALANYLMETHANE
FORMUL      PHM    C10 H13 N1 O1

RESIDUE   PHN     22
CONECT      N1     2 C2   C1A
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C1A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C6A  H6
CONECT      C6A    3 C6   C7   C10
CONECT      C7     3 C6A  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   C10
CONECT      C10    3 C6A  N10  C1A
CONECT      C1A    3 N1   C4A  C10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    PHN             22
HETNAM     PHN 1,10-PHENANTHROLINE
FORMUL      PHN    C12 H8 N2

RESIDUE   PHO    138
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     2 C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 C1B  C4B  HNB
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     2 C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 C1D  C4D  HND
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      HNB    1 NB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      HND    1 ND
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    PHO            138
HETNAM     PHO PHEOPHYTIN A
FORMUL      PHO    C55 H74 N4 O5

RESIDUE   PHP    106
CONECT      C1     3 O1   OA1  N2
CONECT      O1     1 C1
CONECT      OA1    2 C1   CB1
CONECT      CB1    4 OA1  CG1 HB11 HB12
CONECT      CG1    3 CB1  CDB  CDL
CONECT      CDB    3 CG1  CEB HD11
CONECT      CDL    3 CG1  CEL HD12
CONECT      CEB    3 CDB  CZ1 HE11
CONECT      CEL    3 CDL  CZ1 HE12
CONECT      CZ1    3 CEB  CEL  HZ1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  CGL  CGM  HB2
CONECT      CGL    4 CB2 HG21 HG22 HG23
CONECT      CGM    4 CB2 HG24 HG25 HG26
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CB3  P3   HA3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    3 CB3  CDD  CDN
CONECT      CDD    3 CG3  CED HD31
CONECT      CDN    3 CG3  CEN HD32
CONECT      CED    3 CDD  CZ3 HE31
CONECT      CEN    3 CDN  CZ3 HE32
CONECT      CZ3    3 CED  CEN  HZ3
CONECT      P3     4 CA3  O3   O3'  CA4
CONECT      O3     1 P3
CONECT      O3'    2 P3  HO3'
CONECT      N4     3 CA4  C5   HN4
CONECT      CA4    4 P3   N4   CB4  HA4
CONECT      CB4    4 CA4  CG4 HB41 HB42
CONECT      CG4    3 CB4  CDE  CDO
CONECT      CDE    3 CG4  CEE HD41
CONECT      CDO    3 CG4  CEO HD42
CONECT      CEE    3 CDE  CZ4 HE41
CONECT      CEO    3 CDO  CZ4 HE42
CONECT      CZ4    3 CEE  CEO  HZ4
CONECT      N5     3 CA5  C6   HN5
CONECT      CA5    4 N5   CB5  C5   HA5
CONECT      CB5    4 CA5  CGF  CGG  HB5
CONECT      CGF    4 CB5 HG51 HG52 HG53
CONECT      CGG    4 CB5 HG54 HG55 HG56
CONECT      C5     3 N4   CA5  O5
CONECT      O5     1 C5
CONECT      CB6    4 CG6  OA6 HB61 HB62
CONECT      CG6    3 CB6  CDG  CDQ
CONECT      CDG    3 CG6  CEG HD61
CONECT      CEG    3 CDG  CZ6 HE61
CONECT      CEQ    3 CDQ  CZ6 HE62
CONECT      CDQ    3 CG6  CEQ HD62
CONECT      CZ6    3 CEG  CEQ  HZ6
CONECT      OA6    2 CB6  C6
CONECT      C6     3 N5   OA6  O6
CONECT      O6     1 C6
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HD11    1 CDB
CONECT     HD12    1 CDL
CONECT     HE11    1 CEB
CONECT     HE12    1 CEL
CONECT      HZ1    1 CZ1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT     HG21    1 CGL
CONECT     HG22    1 CGL
CONECT     HG23    1 CGL
CONECT     HG24    1 CGM
CONECT     HG25    1 CGM
CONECT     HG26    1 CGM
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HD31    1 CDD
CONECT     HD32    1 CDN
CONECT     HE31    1 CED
CONECT     HE32    1 CEN
CONECT      HZ3    1 CZ3
xxCONECT     HO3'    1 O3'
CONECT      HN4    1 N4
CONECT      HA4    1 CA4
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT     HD41    1 CDE
CONECT     HD42    1 CDO
CONECT     HE41    1 CEE
CONECT     HE42    1 CEO
CONECT      HZ4    1 CZ4
CONECT      HN5    1 N5
CONECT      HA5    1 CA5
CONECT      HB5    1 CB5
CONECT     HG51    1 CGF
CONECT     HG52    1 CGF
CONECT     HG53    1 CGF
CONECT     HG54    1 CGG
CONECT     HG55    1 CGG
CONECT     HG56    1 CGG
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HD61    1 CDG
CONECT     HE61    1 CEG
CONECT     HE62    1 CEQ
CONECT     HD62    1 CDQ
CONECT      HZ6    1 CZ6
END   
HET    PHP            106
HETNAM     PHP (2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMINO)-ETHYL-PHOSPHINI
HETNAM   2 PHP C ACID
FORMUL      PHP    C42 H51 N4 O8 P1

RESIDUE   PHQ     18
CONECT      C1     3 O1   O2   H11
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
END   
HET    PHQ             18
HETNAM     PHQ FORMIC ACID BENZYL ESTER
FORMUL      PHQ    C8 H8 O2

RESIDUE   PHR     59
CONECT      O2P    2 P    H2P
CONECT      P      4 O2P  O3P  O1P  O27
CONECT      O3P    1 P
CONECT      O1P    2 P    H1P
CONECT      O27    2 P    C20
CONECT      C20    4 O27  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C9   C6
CONECT      C9     3 N5   C4   C8
CONECT      C4     3 C9   O2   N3
CONECT      O2     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C6     3 N5   O4   N7
CONECT      O4     1 C6
CONECT      N7     3 C6   C8   C10
CONECT      C8     3 C9   N7   N1
CONECT      N1     3 C8   C2   H1
CONECT      C2     3 N3   N1   O1
CONECT      O1     1 C2
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  H19
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
xxCONECT      H2P    1 O2P
xxCONECT      H1P    1 O1P
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H19    1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    PHR             59
HETNAM     PHR 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL )
HETNAM   2 PHR  HEXANE 1-PHOSPHATE
FORMUL      PHR    C16 H27 N4 O11 P1

RESIDUE   PHS      7
CONECT      P      4 O1P  O2P  O3P  HP1
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      HP1    1 P
END   
HET    PHS              7
HETNAM     PHS PHOSPHONIC ACID
FORMUL      PHS    H3 O3 P1

RESIDUE   PHT     18
CONECT      O8     1 C7
CONECT      O9     2 C7   H9
CONECT      C10    3 O11  O12  C2
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      C7     3 O8   O9   C3
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C10  C1   C3
CONECT      C3     3 C7   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H9     1 O9
CONECT      H12    1 O12
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    PHT             18
HETNAM     PHT PHTHALIC ACID
FORMUL      PHT    C8 H6 O4

RESIDUE   PHW     99
CONECT      O1A    2 P   HOA1
CONECT      O1D    2 P    C61
CONECT      C1     4 O2  HC11 HC12 HC13
CONECT      C2     3 C3   O2   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   P    N6   HC5
CONECT      C7     3 C8   N6   O7
CONECT      C8     4 C7   C8A  N9   H8C
CONECT      C10    3 C11  N9   O10
CONECT      C11    4 C10  C12  N13  H11
CONECT      C12    4 C11  C21  C31  H12
CONECT      C14    3 N13  O14  O15
CONECT      C16    4 O15  C41 H161 H162
CONECT      O2     2 C1   C2
CONECT      O1C    2 P   HOC1
CONECT      C61    4 O1D H611 H612 H613
CONECT      O1B    2 P    C51
CONECT      C51    3 O1B  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C51  C55  H56
CONECT      N6     3 C5   C7   HN6
CONECT      O7     1 C7
CONECT      C8A    4 C8   C8B H8A1 H8A2
CONECT      C8B    4 C8A  C8C H8B1 H8B2
CONECT      C8C    4 C8B  N9  H8C1 H8C2
CONECT      N9     3 C8   C10  C8C
CONECT      O10    1 C10
CONECT      C21    3 C12  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C31    3 C12  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      N13    3 C11  C14 HN31
CONECT      O14    1 C14
CONECT      O15    2 C14  C16
CONECT      C41    3 C16  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C41  C45  H46
xxCONECT     HOA1    1 O1A
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      H8C    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
xxCONECT     HOC1    1 O1C
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      HN6    1 N6
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     HN31    1 N13
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
END   
HET    PHW             99
HETSYN     PHW PHENYLMETHYL (1R)-2-[(2R)-2-({[(1S,3E)-1-[DIHYDROXY(MET
HETSYN   2 PHW HYLOXY)(PHENYLOXY)- LAMBDA5-PHOSPHANYL]-4-(METHYLOXY)BU
HETSYN   3 PHW T-3-ENYL]AMINO}CARBONYL)PYRROLIDIN-1-YL]- 1-(DIPHENYLME
HETSYN   4 PHW THYL)-2-OXOETHYLCARBAMATE
HETNAM     PHW BETA-PHENYL-N-{[(PHENYLMETHYL)OXY]CARBONYL}-D-PHENYLALA
HETNAM   2 PHW NYL-N- [(1S,3E)-1-[DIHYDROXY(METHYLOXY)(PHENYLOXY)-LAMB
HETNAM   3 PHW DA5-PHOSPHANYL]-4- (METHYLOXY)BUT-3-ENYL]-D-PROLINAMIDE
FORMUL      PHW    C40 H46 N3 O9 P1

RESIDUE   PHX     32
CONECT      CAC    3 CAB  CAN  HAC
CONECT      CAB    3 CAC  CAM  HAB
CONECT      CAM    3 CAB  CAQ  HAM
CONECT      CAQ    3 CAM  CAR  HAQ
CONECT      CAR    3 CAQ  CAN  HAR
CONECT      CAN    3 CAC  CAR  CAO
CONECT      CAO    3 CAN  NAD  OAS
CONECT      NAD    2 CAO  CAE
CONECT      OAS    2 CAO  CAT
CONECT      CAT    3 OAS  OAU  CAE
CONECT      OAU    1 CAT
CONECT      CAE    3 NAD  CAT  CAF
CONECT      CAF    3 CAE  NAG  HC1
CONECT      NAG    3 CAF  CAH  HAG
CONECT      CAH    4 NAG  CAI HAH1 HAH2
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  OAL  OAP
CONECT      OAL    1 CAK
CONECT      OAP    2 CAK  HAP
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAG    1 NAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
xxCONECT      HAP    1 OAP
CONECT      HC1    1 CAF
END   
HET    PHX             32
HETNAM     PHX 4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL
HETNAM   2 PHX ]AMINO}BUTANOIC ACID
FORMUL      PHX    C14 H12 N2 O4

RESIDUE   PHY     31
CONECT      C1     4 C2   N1   P1   H1
CONECT      C2     4 C1   H21  H22  H23
CONECT      C1'    4 C2'  P1  H1'1 H1'2
CONECT      C2'    4 C1'  C3'  C    H2'
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT      C      3 C2'  O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      N1     3 C1  HN11 HN12
CONECT      P1     4 C1   C1'  O1P  O2P
CONECT      O1P    1 P1
CONECT      O2P    2 P1   P2
CONECT      P2     4 O2P  O3P  O4P  O5P
CONECT      O3P    1 P2
CONECT      O4P    2 P2  HO4P
CONECT      O5P    2 P2  HO5P
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HO2    1 O2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
xxCONECT     HO4P    1 O4P
xxCONECT     HO5P    1 O5P
END   
HET    PHY             31
HETNAM     PHY 1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHOSPHORYL-PHOSPHINIC 
HETNAM   2 PHY ACID
FORMUL      PHY    C6 H15 N1 O7 P2

RESIDUE   PHZ     16
CONECT      N1     3 N2  HN11 HN12
CONECT      N2     3 N1   CG   HN2
CONECT      CG     3 N2   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    PHZ             16
HETNAM     PHZ 1-PHENYLHYDRAZINE
FORMUL      PHZ    C6 H8 N2

RESIDUE    PI      6
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     1 P
CONECT      O2     1 P
CONECT      O3     1 P
CONECT      O4     2 P    HO4
xxCONECT      HO4    1 O4
END   
HET    PI               6
HETNAM     PI  HYDROGENPHOSPHATE ION
FORMUL      PI     H1 O4 P1 2-

RESIDUE   PI1    102
CONECT      C1     4 C4   C23  H11  H12
CONECT      C2     3 O3   C4   N5
CONECT      O3     1 C2
CONECT      C4     4 C1   C2   H41 H42A
CONECT      N5     3 C2   C6   HN5
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   O8   N13
CONECT      O8     1 C7
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10 H121 H122
CONECT      N13    3 C7   C14  H13
CONECT      C14    4 N13  C15  C24  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C21  H18
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C18  C20  O22
CONECT      O22    2 C21  C23
CONECT      C23    4 C1   O22 H231 H232
CONECT      C24    4 C14  O25  C26  H24
CONECT      O25    2 C24  H25
CONECT      C26    4 C24  N27 H261 H262
CONECT      N27    3 C26  C28  C33
CONECT      C28    4 N27  C29  C31  H28
CONECT      C29    3 C28  O30  N34
CONECT      O30    1 C29
CONECT      C31    4 C28  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N27  C32 H331 H332
CONECT      N34    3 C29  C35  H34
CONECT      C35    4 N34  C36  C38  H35
CONECT      C36    3 C35  O37  N42
CONECT      O37    1 C36
CONECT      C38    4 C35  C39  C40  H38
CONECT      C39    4 C38  C41 H391 H392
CONECT      C40    4 C38 H401 H402 H403
CONECT      C41    4 C39 H411 H412 H413
CONECT      N42    3 C36  C43  H42
CONECT      C43    4 N42  C44  C46  H43
CONECT      C44    3 C43  O45  N49
CONECT      O45    1 C44
CONECT      C46    4 C43  C47  C48  H46
CONECT      C47    4 C46 H471 H472 H473
CONECT      C48    4 C46 H481 H482 H483
CONECT      N49    3 C44 H491 H492
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT     H42A    1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 N34
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H42    1 N42
CONECT      H43    1 C43
CONECT      H46    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 N49
CONECT     H492    1 N49
END   
HET    PI1            102
HETSYN     PI1 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 1
HETNAM     PI1 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICY
HETNAM   2 PI1 CLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-2-HY
HETNAM   3 PI1 DROXY-ETHYL] -PYRROLIDINE-2-CARBOXYLIC ACID [1-(1-CARBA
HETNAM   4 PI1 MOYL-2-METHYL-PROPYLCARBAMOYL) -2-METHYL-BUTYL]-AMIDE
FORMUL      PI1    C34 H53 N7 O8

RESIDUE   PI2     68
CONECT      C1     4 C4   C23  H11  H12
CONECT      C2     3 O3   C4   N5
CONECT      O3     1 C2
CONECT      C4     4 C1   C2   H41  H42
CONECT      N5     3 C2   C6   HN5
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   O8   N13
CONECT      O8     1 C7
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10 H121 H122
CONECT      N13    3 C7   C14  H13
CONECT      C14    4 N13  C15  C24  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C21  H18
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C18  C20  O22
CONECT      O22    2 C21  C23
CONECT      C23    4 C1   O22 H231 H232
CONECT      C24    4 C14  O25  C26  H24
CONECT      O25    2 C24  H25
CONECT      C26    4 C24  N27 H261 H262
CONECT      N27    3 C26  C28  H27
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30 H321 H322 H323
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    PI2             68
HETSYN     PI2 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 2
HETNAM     PI2 2-{11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL] -6,9-DI
HETNAM   2 PI2 OXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16),13
HETNAM   3 PI2 (17),14-TRIEN-8-YL}-ACETAMIDE
FORMUL      PI2    C23 H36 N4 O5

RESIDUE   PI3     70
CONECT      C1     4 C4   C22  H11 H12A
CONECT      C2     3 O3   C4   N5
CONECT      O3     1 C2
CONECT      C4     4 C1   C2   H41  H42
CONECT      N5     3 C2   C6   HN5
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   O8   N12
CONECT      O8     1 C7
CONECT      C9     4 C6   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      N12    3 C7   C13  H12
CONECT      C13    4 N12  C14  C23  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C20  H17
CONECT      C18    3 C15  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C17  C19  O21
CONECT      O21    2 C20  C22
CONECT      C22    4 C1   O21 H221 H222
CONECT      C23    4 C13  O24  C25  H23
CONECT      O24    2 C23  H24
CONECT      C25    4 C23  N26 H251 H252
CONECT      N26    3 C25  C27  H26
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    PI3             70
HETSYN     PI3 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 3
HETNAM     PI3 11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL]-8-ISOPROPY
HETNAM   2 PI3 L-2-OXA-7,10- DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(1
HETNAM   3 PI3 7),14-TRIENE-6,9-DIONE
FORMUL      PI3    C24 H39 N3 O4

RESIDUE   PI4     82
CONECT      C1     4 C4   C23  H11  H12
CONECT      C2     3 O3   C4   N5
CONECT      O3     1 C2
CONECT      C4     4 C1   C2   H41  H42
CONECT      N5     3 C2   C6   HN5
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   O8   N13
CONECT      O8     1 C7
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10 H121 H122
CONECT      N13    3 C7   C14  H13
CONECT      C14    4 N13  C15  C24  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C21  H18
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C18  C20  O22
CONECT      O22    2 C21  C23
CONECT      C23    4 C1   O22 H231 H232
CONECT      C24    4 C14  O25  C26  H24
CONECT      O25    2 C24  H25
CONECT      C26    4 C24  N27 H261 H262
CONECT      N27    3 C26  C28  C32
CONECT      C28    4 N27  C29  C33  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 N27  C31 H321 H322
CONECT      C33    3 C28  O34  N39
CONECT      O34    1 C33
CONECT      C35    4 C36  C37  C38  N39
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 C35 H371 H372 H373
CONECT      C38    4 C35 H381 H382 H383
CONECT      N39    3 C33  C35  H39
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H39    1 N39
END   
HET    PI4             82
HETSYN     PI4 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 4
HETNAM     PI4 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICY
HETNAM   2 PI4 CLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-11-YL)-2-HY
HETNAM   3 PI4 DROXY-ETHYL]-PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMI
HETNAM   4 PI4 DE
FORMUL      PI4    C28 H43 N5 O6

RESIDUE   PI5    102
CONECT      C1     4 C2   C5   H11  H12
CONECT      C2     4 C1   N6   H21 H22A
CONECT      C3     3 O4   C5   N6
CONECT      O4     1 C3
CONECT      C5     4 C1   C3   H51  H52
CONECT      N6     3 C2   C3   C7
CONECT      C7     4 N6   C8   C11  H7
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    3 C7   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C15  C22  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C19  H17
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 C17  C21  H19
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C19  C20  O25
CONECT      C22    4 C14  C23  O24  H22
CONECT      C23    4 C22  N26 H231 H232
CONECT      O24    2 C22  H24
CONECT      O25    2 C21  H25
CONECT      N26    3 C23  C27  H26
CONECT      C27    4 N26  C28  C37  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C34  H31
CONECT      C32    3 C29  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C31  C33  O35
CONECT      O35    2 C34  C36
CONECT      C36    4 O35  C49 H361 H362
CONECT      C37    3 C27  O38  N39
CONECT      O38    1 C37
CONECT      N39    3 C37  C40  H39
CONECT      C40    4 N39  C41  C43  H40
CONECT      C41    3 C40  O42  N47
CONECT      O42    1 C41
CONECT      C43    4 C40  C44  C45  H43
CONECT      C44    4 C43  C46 H441 H442
CONECT      C45    4 C43 H451 H452 H453
CONECT      C46    4 C44 H461 H462 H463
CONECT      N47    3 C41  C48  H47
CONECT      C48    4 N47  C49 H481 H482
CONECT      C49    4 C36  C48 H491 H492
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H39    1 N39
CONECT      H40    1 C40
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H47    1 N47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
END   
HET    PI5            102
HETSYN     PI5 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5
HETNAM     PI5 N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11
HETNAM   2 PI5 .2.2]HEPTADECA-1(16),13(17),14- TRIEN-11-YLAMINO)-2-HYD
HETNAM   3 PI5 ROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PY
HETNAM   4 PI5 RROLIDIN-1-YL)-BUTYRAMIDE
FORMUL      PI5    C37 H53 N5 O7

RESIDUE   PI6     91
CONECT      O1     2 C6   C7
CONECT      O2     1 C7
CONECT      C3     4 C6   H31  H32 H33A
CONECT      C4     4 C6  H41A  H42  H43
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     4 O1   C3   C4   C5
CONECT      C7     3 O1   O2   N8
CONECT      N8     3 C7   C9   H8
CONECT      C9     4 N8   C10  C17  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C11  C14  H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C14  C15  H16
CONECT      C17    4 C9   O18  C19  H17
CONECT      O18    2 C17  H18
CONECT      C19    4 C17  N20 H191 H192
CONECT      N20    3 C19  C21  H20
CONECT      C21    4 N20  C22  C31  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C28  H25
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C25  C27  O29
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C43 H301 H302
CONECT      C31    3 C21  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H33
CONECT      C34    4 N33  C35  C37  H34
CONECT      C35    3 C34  O36  N41
CONECT      O36    1 C35
CONECT      C37    4 C34  C38  C39  H37
CONECT      C38    4 C37  C40 H381 H382
CONECT      C39    4 C37 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      N41    3 C35  C42  H41
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C30  C42 H431 H432
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H33A    1 C3
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 O18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 N20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H33    1 N33
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H41    1 N41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
END   
HET    PI6             91
HETSYN     PI6 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 6
HETNAM     PI6 [1-BENZYL-3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BIC
HETNAM   2 PI6 YCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YLAMINO
HETNAM   3 PI6 )-2-HYDROXY-PROPYL] -CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      PI6    C33 H48 N4 O6

RESIDUE   PI7    101
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   H5
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   O8   N12
CONECT      O8     1 C7
CONECT      C9     4 C6   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      N12    3 C7   C13  H12
CONECT      C13    4 N12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  C18  H16
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C18  C19  O24
CONECT      C21    4 C13  C22  O23  H21
CONECT      C22    4 C21  N25 H221 H222
CONECT      O23    2 C21  H23
CONECT      O24    2 C20  H24
CONECT      N25    3 C22  C26  H25
CONECT      C26    4 N25  C27  C36  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C33  H30
CONECT      C31    3 C28  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C30  C32  O34
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C48 H351 H352
CONECT      C36    3 C26  O37  N38
CONECT      O37    1 C36
CONECT      N38    3 C36  C39  H38
CONECT      C39    4 N38  C40  C42  H39
CONECT      C40    3 C39  O41  N46
CONECT      O41    1 C40
CONECT      C42    4 C39  C43  C44  H42
CONECT      C43    4 C42  C45 H431 H432
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    4 C43 H451 H452 H453
CONECT      N46    3 C40  C47  H46
CONECT      C47    4 N46  C48 H471 H472
CONECT      C48    4 C35  C47 H481 H482
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 O23
CONECT      H24    1 O24
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H38    1 N38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H46    1 N46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    PI7            101
HETSYN     PI7 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 7
HETNAM     PI7 N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11
HETNAM   2 PI7 .2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YAMINO)-2-HYDR
HETNAM   3 PI7 OXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3-METHYL-2-PROPIONYLA
HETNAM   4 PI7 MINO-BUTYRAMIDE
FORMUL      PI7    C36 H53 N5 O7

RESIDUE   PI8    105
CONECT      N1     3 C2   C10 HN11
CONECT      C2     4 N1   C1   C3   H21
CONECT      C1     4 C2   O1   C9   H11
CONECT      O1     2 C1  HO11
CONECT      C9     4 C1   C8   H91  H92
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C9   C3   C7
CONECT      C4     3 C3   C5   H41
CONECT      C7     3 C8   C6   H71
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C7   C5   H61
CONECT      C11    4 C12  C10  C19 H111
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  C17 H181
CONECT      C14    3 C13  C15 H141
CONECT      C17    3 C18  C16 H171
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C17  C15 H161
CONECT      C10    3 N1   C11  O2
CONECT      O2     1 C10
CONECT      C19    4 C11  C20 H191 H192
CONECT      O3     2 C20 HO31
CONECT      C20    4 C19  O3   C21 H201
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22 HN21
CONECT      C22    4 N2   C23  C30 H221
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C29    3 C24  C28 H291
CONECT      C28    3 C29  C27 H281
CONECT      C27    3 C26  C28  O6
CONECT      O6     2 C27  C41
CONECT      C30    3 C22  O4   N3
CONECT      O4     1 C30
CONECT      N3     3 C30  C31 HN31
CONECT      C31    4 N3   C32  C36 H311
CONECT      C32    4 C31  C33  C34 H321
CONECT      C33    4 C32 H331 H332 H333
CONECT      C34    4 C32  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    3 C31  O5   N4
CONECT      O5     1 C36
CONECT      N4     3 C36  C37 H41N
CONECT      C37    4 N4   C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 O6   C40 H411 H412
CONECT     HN11    1 N1
CONECT      H21    1 C2
CONECT      H11    1 C1
CONECT     HO11    1 O1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H41    1 C4
CONECT      H71    1 C7
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H141    1 C14
CONECT     H171    1 C17
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     HO31    1 O3
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HN21    1 N2
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H291    1 C29
CONECT     H281    1 C28
CONECT     HN31    1 N3
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H41N    1 N4
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
END   
HET    PI8            105
HETSYN     PI8 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 8
HETNAM     PI8 N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZ
HETNAM   2 PI8 ABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL
HETNAM   3 PI8 -(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANE
HETNAM   4 PI8 AMIDE
FORMUL      PI8    C41 H54 N4 O6

RESIDUE   PI9     91
CONECT      C4     4 C5   C3   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   O1   N1
CONECT      O1     1 C6
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      N1     3 C6   C7  HN11
CONECT      C7     4 N1   C8   C11  H71
CONECT      C8     4 C7   C10  C9   H81
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8   H91  H92  H93
CONECT      C11    3 C7   O2   N2
CONECT      O2     1 C11
CONECT      N2     3 C11  C12 HN21
CONECT      C12    4 N2   C13  C20 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C19    3 C14  C18 H191
CONECT      C18    3 C19  C17 H181
CONECT      C17    3 C16  C18  O3
CONECT      O3     2 C17  C1
CONECT      C1     4 C2   O3   H11  H12
CONECT      C20    4 C12  O4   C21  H20
CONECT      O4     2 C20  HO4
CONECT      C21    4 C20  N3  H211 H212
CONECT      N3     3 C21  C22  S
CONECT      C22    4 N3   C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C26  C25 H241
CONECT      C26    4 C24 H261 H262 H263
CONECT      C25    4 C24 H251 H252 H253
CONECT      S      4 N3   O6   O5   C27
CONECT      O6     1 S
CONECT      O5     1 S
CONECT      C27    3 S    C32  C28
CONECT      C32    3 C27  C31 H321
CONECT      C28    3 C27  C29 H281
CONECT      C31    3 C32  C30 H311
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C31  C29  N4
CONECT      N4     3 C30 HN41 HN42
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN11    1 N1
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     HN21    1 N2
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H181    1 C18
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H20    1 C20
CONECT      HO4    1 O4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H321    1 C32
CONECT     H281    1 C28
CONECT     H311    1 C31
CONECT     H291    1 C29
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    PI9             91
HETNAM     PI9 (10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENESULFON
HETNAM   2 PI9 YL-1''-AMINO-3''-METHYLBUTYL)ETHYL]-8,11-DIOXO-10-ISOPR
HETNAM   3 PI9 OPYL-2-OXA-9,12-DIAZABICYCLO [13.2.2]NONADECA-15,17,18-
HETNAM   4 PI9 TRIENE
FORMUL      PI9    C32 H48 N4 O6 S1

RESIDUE   PIA     36
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   O31
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      O31    2 C3   HO'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HO'    1 O31
END   
HET    PIA             36
HETNAM     PIA {2-(1-AMINOETHYL)-4-[(4-HYDROXYPHENYL)METHYL]-5-OXO-2,5
HETNAM   2 PIA -DIHYDRO-1H-IMIDAZOL-1-YL}ACETALDEHYDE
FORMUL      PIA    C14 H15 N3 O4

RESIDUE   PIB     67
CONECT      C1     4 C2   C6   O1   HC1
CONECT      C2     4 C1   C3   O2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   O5   HC5
CONECT      C6     4 C1   C5   O6   HC6
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   P3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    2 P1  HO11
CONECT      O12    1 P1
CONECT      O13    2 P1   C7
CONECT      P3     4 O3   O31  O32  O33
CONECT      O31    2 P3  HO31
CONECT      O32    1 P3
CONECT      O33    2 P3  HO33
CONECT      C7     4 O13  C8  HC71 HC72
CONECT      C8     4 C7   C9   O14  HC8
CONECT      C9     4 C8   O15 HC91 HC92
CONECT      C10    3 C11  O15  O16
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C15  O14  O17
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      O14    2 C8   C14
CONECT      O15    2 C9   C10
CONECT      O16    1 C10
CONECT      O17    1 C14
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
xxCONECT     HO11    1 O11
xxCONECT     HO31    1 O31
xxCONECT     HO33    1 O33
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    PIB             67
HETSYN     PIB D-MYO-PHOSPHATIDYLINOSITOL 3-PHOSPHATED (+)-SN-1,2-DI-O
HETSYN   2 PIB -BUTANOYLGLYCERYL,3-O-PHOSPHO
HETNAM     PIB 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(P
HETNAM   2 PIB HOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL 
HETNAM   3 PIB BUTANOATE
FORMUL      PIB    C17 H32 O16 P2

RESIDUE   PIC     29
CONECT      C1     4 C2   F1   F2   P
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   HC3
CONECT      C7     3 C8   C12  C6
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11  C5
CONECT      C11    3 C2   C10 HC11
CONECT      C12    3 C7   O1   O2
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C7   C5   HC6
CONECT      O1     2 C12  HO1
CONECT      O2     1 C12
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      P      4 C1   OP1  OP2  OP3
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      HC3    1 C3
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC11    1 C11
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HO1    1 O1
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
END   
HET    PIC             29
HETNAM     PIC 6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC 
HETNAM   2 PIC ACID
FORMUL      PIC    C12 H9 F2 O5 P1

RESIDUE   PID     96
CONECT      C1     4 C2   C6   CM1  O1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   CM2  CM3
CONECT      C6     4 C1   C5   C7   O1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   O3   O4
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C13  O4
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  CM4
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  CM5
CONECT      C22    3 C21  C23  H22
CONECT      C23    2 C22  C24
CONECT      C24    3 C23  C25  C29
CONECT      C25    4 C24  C26  CM6  CM7
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  O6   H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C24  C28  CM8  O5
CONECT      C30    3 C31  O6   O7
CONECT      C31    4 C30 H311 H312 H313
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C5  HM21 HM22 HM23
CONECT      CM3    4 C5  HM31 HM32 HM33
CONECT      CM4    4 C14 HM41 HM42 HM43
CONECT      CM5    4 C21 HM51 HM52 HM53
CONECT      CM6    4 C25 HM61 HM62 HM63
CONECT      CM7    4 C25 HM71 HM72 HM73
CONECT      CM8    4 C29 HM81 HM82 HM83
CONECT      O1     2 C1   C6
CONECT      O2     2 C3   HO2
CONECT      O3     1 C10
CONECT      O4     2 C10  C12
CONECT      O5     2 C29  HO5
CONECT      O6     2 C27  C30
CONECT      O7     1 C30
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT      HO2    1 O2
CONECT      HO5    1 O5
END   
HET    PID             96
HETNAM     PID PERIDININ
FORMUL      PID    C39 H50 O7

RESIDUE   PIE    137
CONECT      P      4 O11  O12  O13  O14
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    1 P
CONECT      O14    2 P    C5'
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   C3   O21  H21
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C47 H291
CONECT      C47    3 C29  C48 H471
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C1'    4 C2'  C6'  O1' H1'1
CONECT      C2'    4 C1'  C3'  O2' H2'1
CONECT      C3'    4 C2'  C4'  O3' H3'1
CONECT      C4'    4 C3'  C5'  O4' H4'1
CONECT      C5'    4 O14  C4'  C6' H5'1
CONECT      C6'    4 C1'  C5'  O6' H6'1
CONECT      O1'    2 C1' HO11
CONECT      O2'    2 C2' HO21
CONECT      O3'    2 C3' HO31
CONECT      O4'    2 C4' HO41
CONECT      O6'    2 C6' HO61
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C54 H551 H552 H553
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45 H461 H462 H453
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H471    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H5'1    1 C5'
CONECT     H6'1    1 C6'
CONECT     HO11    1 O1'
CONECT     HO21    1 O2'
CONECT     HO31    1 O3'
CONECT     HO41    1 O4'
CONECT     HO61    1 O6'
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H453    1 C46
END   
HET    PIE            137
HETNAM     PIE 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL
FORMUL      PIE    C43 H80 O13 P1 1-

RESIDUE   PIG     24
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   O3   H41  H42
CONECT      O3     2 C4   C5
CONECT      C5     4 O3   C6   H51  H52
CONECT      C6     4 C5   O4   H61  H62
CONECT      O4     2 C6   HO4
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO4    1 O4
END   
HET    PIG             24
HETNAM     PIG 2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL
FORMUL      PIG    C6 H14 O4

RESIDUE   PIH     12
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   I6
CONECT      I6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    PIH             12
HETNAM     PIH IODOPHENYL
FORMUL      PIH    C6 H5 I1

RESIDUE   PII    137
CONECT      OI1    2 P1   CI1
CONECT      P1     4 OI1  O11  O13  O12
CONECT      O11    2 P1   H11
CONECT      O13    1 P1
CONECT      O12    2 P1   C21
CONECT      C21    4 O12  C24 H211 H212
CONECT      C24    4 C21  O29  C25  H24
CONECT      O29    2 C24  CO9
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  CO6
CONECT      CO9    3 O29  OC9  CR1
CONECT      OC9    1 CO9
CONECT      CO6    3 O26  OC6  CL1
CONECT      OC6    1 CO6
CONECT      CR1    4 CO9  CR2 HR11 HR12
CONECT      CR2    4 CR1  CR3 HR21 HR22
CONECT      CL1    4 CO6  CL2 HL11 HL12
CONECT      CL2    4 CL1  CL3 HL21 HL22
CONECT      CR3    4 CR2  CR4 HR31 HR32
CONECT      CR4    4 CR3  CR5 HR41 HR42
CONECT      CR5    4 CR4  CR6 HR51 HR52
CONECT      CR6    4 CR5  CR7 HR61 HR62
CONECT      CR7    4 CR6  CR8 HR71 HR72
CONECT      CR8    4 CR7  CR9 HR81 HR82
CONECT      CR9    4 CR8  CRA HR91 HR92
CONECT      CRA    4 CR9  CRB  HC'  HF
CONECT      CRB    4 CRA  CRC  HG   HG1
CONECT      CRC    4 CRB  CRD  HH   HH1
CONECT      CRD    4 CRC  CRE  HI   HJ
CONECT      CRE    4 CRD  CRF  HK   HL
CONECT      CRF    4 CRE  CRG  HM   HN
CONECT      CRG    4 CRF  HO   HP   HQ
CONECT      CL3    4 CL2  CL4 HL31 HL32
CONECT      CL4    4 CL3  CL5 HL41 HL42
CONECT      CL5    4 CL4  CL6 HL51 HL52
CONECT      CL6    4 CL5  CL7 HL61 HL62
CONECT      CL7    4 CL6  CL8 HL71 HL72
CONECT      CL8    4 CL7  CL9 HL81 HL82
CONECT      CL9    4 CL8  CLA HL91 HL92
CONECT      CLA    4 CL9  CLB  HR   HS
CONECT      CLB    4 CLA  CLC  HT   HU
CONECT      CLC    4 CLB  CLD  HV   HW
CONECT      CLD    4 CLC  CLE  HX1  HX2
CONECT      CLE    4 CLD  CLF  HY1  HY2
CONECT      CLF    4 CLE  HZ1  HZ2  HZ3
CONECT      CI1    4 OI1  CI2  CI6  HI1
CONECT      CI2    4 CI1  CI3  OI2  HI2
CONECT      CI3    4 CI2  CI4  OI3  HI3
CONECT      CI4    4 CI3  CI5  OI4  HI4
CONECT      CI5    4 CI4  CI6  OI5  HI5
CONECT      CI6    4 CI1  CI5  OI6  HI6
CONECT      OI2    2 CI2  HA
CONECT      OI3    2 CI3  HB
CONECT      OI4    2 CI4  HC
CONECT      OI5    2 CI5  HD
CONECT      OI6    2 CI6  HE
xxCONECT      H11    1 O11
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HR11    1 CR1
CONECT     HR12    1 CR1
CONECT     HR21    1 CR2
CONECT     HR22    1 CR2
CONECT     HL11    1 CL1
CONECT     HL12    1 CL1
CONECT     HL21    1 CL2
CONECT     HL22    1 CL2
CONECT     HR31    1 CR3
CONECT     HR32    1 CR3
CONECT     HR41    1 CR4
CONECT     HR42    1 CR4
CONECT     HR51    1 CR5
CONECT     HR52    1 CR5
CONECT     HR61    1 CR6
CONECT     HR62    1 CR6
CONECT     HR71    1 CR7
CONECT     HR72    1 CR7
CONECT     HR81    1 CR8
CONECT     HR82    1 CR8
CONECT     HR91    1 CR9
CONECT     HR92    1 CR9
CONECT      HC'    1 CRA
CONECT      HF     1 CRA
CONECT      HG     1 CRB
CONECT      HG1    1 CRB
CONECT      HH     1 CRC
CONECT      HH1    1 CRC
CONECT      HI     1 CRD
CONECT      HJ     1 CRD
CONECT      HK     1 CRE
CONECT      HL     1 CRE
CONECT      HM     1 CRF
CONECT      HN     1 CRF
CONECT      HO     1 CRG
CONECT      HP     1 CRG
CONECT      HQ     1 CRG
CONECT     HL31    1 CL3
CONECT     HL32    1 CL3
CONECT     HL41    1 CL4
CONECT     HL42    1 CL4
CONECT     HL51    1 CL5
CONECT     HL52    1 CL5
CONECT     HL61    1 CL6
CONECT     HL62    1 CL6
CONECT     HL71    1 CL7
CONECT     HL72    1 CL7
CONECT     HL81    1 CL8
CONECT     HL82    1 CL8
CONECT     HL91    1 CL9
CONECT     HL92    1 CL9
CONECT      HR     1 CLA
CONECT      HS     1 CLA
CONECT      HT     1 CLB
CONECT      HU     1 CLB
CONECT      HV     1 CLC
CONECT      HW     1 CLC
CONECT      HX1    1 CLD
CONECT      HX2    1 CLD
CONECT      HY1    1 CLE
CONECT      HY2    1 CLE
CONECT      HZ1    1 CLF
CONECT      HZ2    1 CLF
CONECT      HZ3    1 CLF
CONECT      HI1    1 CI1
CONECT      HI2    1 CI2
CONECT      HI3    1 CI3
CONECT      HI4    1 CI4
CONECT      HI5    1 CI5
CONECT      HI6    1 CI6
CONECT      HA     1 OI2
CONECT      HB     1 OI3
CONECT      HC     1 OI4
CONECT      HD     1 OI5
CONECT      HE     1 OI6
END   
HET    PII            137
HETNAM     PII 2-[(HYDROXY{[(2R,3R,5S,6R)-2,3,4,5,6-PENTAHYDROXYCYCLOH
HETNAM   2 PII EXYL]OXY}PHOSPHORYL)OXY]-1-[(PALMITOYLOXY)METHYL]ETHYL 
HETNAM   3 PII HEPTADECANOATE
FORMUL      PII    C42 H81 O13 P1

RESIDUE   PIL     43
CONECT     CL25    1 C24
CONECT      C24    3CL25  C23  C18
CONECT      C23    3 C24  N22  H23
CONECT      N22    2 C23  C21
CONECT      C21    3 N22  C19  H21
CONECT      C19    3 C21 CL20  C18
CONECT     CL20    1 C19
CONECT      C18    3 C24  C19  N16
CONECT      N16    3 C18  C15  H16
CONECT      C15    3 N16  O17  C14
CONECT      O17    1 C15
CONECT      C14    3 C15  C13  C1
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C9   H12
CONECT      C9     3 C12  O10  C2
CONECT      O10    2 C9   C11
CONECT      C11    4 O10 H111 H112 H113
CONECT      C2     3 C9   C1   O3
CONECT      C1     3 C14  C2   H1
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5   C8   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C4   C7   H81  H82
CONECT      H23    1 C23
CONECT      H21    1 C21
CONECT      H16    1 N16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    PIL             43
HETSYN     PIL PICLAMILAST
HETNAM     PIL 3-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-METHO
HETNAM   2 PIL XYBENZAMIDE
FORMUL      PIL    C18 H18 Cl2 N2 O3

RESIDUE   PIM     19
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    PIM             19
HETNAM     PIM 4-PHENYL-1H-IMIDAZOLE
FORMUL      PIM    C9 H8 N2

RESIDUE   PIN     36
CONECT      C1     4 C2   S1   H11  H12
CONECT      C2     4 C1   N1   H21  H22
CONECT      N1     3 C2   C3   C4
CONECT      C3     4 N1   C4'  H31  H32
CONECT      C4     4 N1   C3'  H41  H42
CONECT      C1'    4 C2'  S1' H1'1 H1'2
CONECT      C2'    4 C1'  N1' H2'1 H2'2
CONECT      N1'    3 C2'  C3'  C4'
CONECT      C3'    4 C4   N1' H3'1 H3'2
CONECT      C4'    4 C3   N1' H4'1 H4'2
CONECT      S1     4 C1   O1   O2   O3
CONECT      S1'    4 C1'  O1'  O2'  O3'
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   HO3
CONECT      O1'    1 S1'
CONECT      O2'    1 S1'
CONECT      O3'    2 S1' HO3'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      HO3    1 O3
CONECT     HO3'    1 O3'
END   
HET    PIN             36
HETSYN     PIN PIPES; 1,4-PIPERAZINEDIETHANESULFONIC ACID
HETNAM     PIN PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID)
FORMUL      PIN    C8 H18 N2 O6 S2

RESIDUE   PIO     96
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P4
CONECT      O5     2 C5   P5
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    1 P1
CONECT      O12    2 P1  HP12
CONECT      O13    2 P1   C1C
CONECT      P4     4 O4   O41  O42  O43
CONECT      O41    2 P4   HO1
CONECT      O42    2 P4  HP42
CONECT      O43    1 P4
CONECT      P5     4 O5   O53  O52  O51
CONECT      O53    2 P5  HP53
CONECT      O52    2 P5  HP52
CONECT      O51    1 P5
CONECT      C1C    4 O13  C2C HC11 HC12
CONECT      C2C    4 C1C  C3C  O2C  HC2
CONECT      C3C    4 C2C  O3C HC31 HC32
CONECT      O2C    2 C2C  C1A
CONECT      O3C    2 C3C  C1B
CONECT      C1A    3 O2C  O1A  C2A
CONECT      O1A    1 C1A
CONECT      C2A    4 C1A  C3A H2A1 H2A2
CONECT      C3A    4 C2A  C4A H3A1 H3A2
CONECT      C4A    4 C3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  C6A H5A1 H5A2
CONECT      C6A    4 C5A  C7A H6A1 H6A2
CONECT      C7A    4 C6A  C8A H7A1 H7A2
CONECT      C8A    4 C7A H8A1 H8A2 H8A3
CONECT      C1B    3 O3C  O1B  C2B
CONECT      O1B    1 C1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    4 C3B  C5B H4B1 H4B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      C6B    4 C5B  C7B H6B1 H6B2
CONECT      C7B    4 C6B  C8B H7B1 H7B2
CONECT      C8B    4 C7B H8B1 H8B2 H8B3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
xxCONECT     HP12    1 O12
xxCONECT     HP42    1 O42
xxCONECT     HP53    1 O53
xxCONECT     HP52    1 O52
CONECT     HC11    1 C1C
CONECT     HC12    1 C1C
CONECT      HC2    1 C2C
CONECT     HC31    1 C3C
CONECT     HC32    1 C3C
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H8B3    1 C8B
xxCONECT      HO1    1 O41
END   
HET    PIO             96
HETSYN     PIO L-ALPHA-PHOSPHATIDYL-D-MYO-INOSITOL 4,5-DIPHOSPHATE, DI
HETSYN   2 PIO OCTANOYL; L-ALPHA-PHOSPHATIDYLINOSITOL 4,5-DIPHOSPHATE 
HETSYN   3 PIO SODIUM SALT; PIP2; 1,2-DIACYL-SN-GLYCERO-3-PHOSPHO-(1-D
HETSYN   4 PIO -MYO-INOSITOL4,5-BISPHOSPHATE); TRIPHOSPHOINOSITIDE
HETNAM     PIO L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE, D(+
HETNAM   2 PIO )SN1,2DI-O-OCTANOYLGLYCERYL
FORMUL      PIO    C25 H49 O19 P3

RESIDUE   PIP     17
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    PIP             17
HETNAM     PIP PIPERIDINE
FORMUL      PIP    C5 H11 N1

RESIDUE   PIQ     29
CONECT      N      3 C2   HN1  HN2
CONECT      C2     3 N    N1   N3
CONECT      N1     3 C2   C7A  CM
CONECT      C7A    3 N1   C7   C3A
CONECT      C7     3 C7A  C6   H7
CONECT      C6     3 C7   C1'  C5
CONECT      C1'    3 C6   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N3     2 C2   C3A
CONECT      CM     4 N1   HM1  HM2  HM3
CONECT      C3A    3 C7A  N3   N4
CONECT      N4     2 C3A  C5
CONECT      C5     3 C6   N4   H5
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H7     1 C7
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H5     1 C5
END   
HET    PIQ             29
HETNAM     PIQ 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE
FORMUL      PIQ    C13 H12 N4

RESIDUE   PIR     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C1'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N5   C6
CONECT      N5     3 C5  HN51 HN52
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C2   C2'  N4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  N4'  C5'  H4'
CONECT      N4'    3 C1'  C4' HN4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HN4'    1 N4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    PIR             32
HETNAM     PIR 2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL
FORMUL      PIR    C11 H16 N2 O3

RESIDUE   PIS     12
CONECT      P1     4 O1   O2   O3   O5
CONECT      O1     2 P1   P2
CONECT      P2     4 O1   S1   O4   O6
CONECT      S1     1 P2
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O4     2 P2   HO4
CONECT      O5     1 P1
CONECT      O6     1 P2
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
END   
HET    PIS             12
HETSYN     PIS THIOPYROPHOSPHATE
HETNAM     PIS TRIHYDROGEN THIODIPHOSPHATE
FORMUL      PIS    H3 O6 P2 S1 1-

RESIDUE   PIU     42
CONECT      S1     4 O1   O2   N1   C5
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 C6   C2   H1
CONECT      C3     3 C4   C2   H3
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C1   C5   H6
CONECT      C2     3 C1   C3   C15
CONECT      C5     3 S1   C4   C6
CONECT      C15    4 C2   C16 H151 H152
CONECT      C16    4 C15  N2  H161 H162
CONECT      N2     3 C16  C10  C11
CONECT      C7     3 C11  C8   H7
CONECT      C9     3 C10  C8   H9
CONECT      C10    3 N2   C9   C14
CONECT      C11    3 N2   C7   C13
CONECT      C8     3 C7   C9   C12
CONECT      C12    4 C8  H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C10 H141 H142 H143
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    PIU             42
HETSYN     PIU 1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM
HETNAM     PIU 1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-TRIMETHYLPYR
HETNAM   2 PIU IDINIUM
FORMUL      PIU    C16 H21 N2 O2 S1 1+

RESIDUE   PIV     17
CONECT      CT     4 C1   C2   C3   C
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      C      3 CT   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO2    1 O2
END   
HET    PIV             17
HETNAM     PIV PIVALIC ACID
FORMUL      PIV    C5 H10 O2

RESIDUE   PKF    104
CONECT      C1     3 O1   O2   N1
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3  H22A  H21
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C8   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C6   C7   H8
CONECT      N1     3 C1   C9   C10
CONECT      C9     4 N1   C12  H92  H91
CONECT      C10    4 N1   C11  C13  H10
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C9   C11 H122 H121
CONECT      C13    3 C10  O3   N2
CONECT      O3     1 C13
CONECT      N2     3 C13  C15  H2
CONECT      C14    4 C17  C19 H142 H141
CONECT      C15    4 N2   C16  C18  H15
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C14  C16 H172 H171
CONECT      C18    3 C15  O4   N4
CONECT      O4     1 C18
CONECT      C19    4 C14  N3  H192 H191
CONECT      N3     4 C19  H33  H32 H31A
CONECT      N20    3 C28  P1   H20
CONECT      O5     2 P1   H5O
CONECT      O6     1 P1
CONECT      C21    3 C28  O7   N5
CONECT      C22    3 C23  C27  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C31  H24
CONECT      N4     3 C18  C25 H4N1
CONECT      C25    4 N4   C26  P1   H25
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    3 C22  C26  C30
CONECT      C28    4 N20  C21  C29  H28
CONECT      C29    4 C28 H293 H292 H291
CONECT      O7     1 C21
CONECT      C30    3 C27  C31  H30
CONECT      C31    3 C24  C30  H31
CONECT      P1     4 N20  O5   O6   C25
CONECT      C32    4 O8  H323 H322 H321
CONECT      O8     2 C32  C37
CONECT      N5     3 C21  C33  C34
CONECT      C33    4 N5   C36 H332 H331
CONECT      C34    4 N5   C35  C37  H34
CONECT      C35    4 C34  C36 H352 H351
CONECT      C36    4 C33  C35 H362 H361
CONECT      C37    3 O8   C34  O9
CONECT      O9     1 C37
CONECT     H22A    1 C2
CONECT      H21    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H10    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H2     1 N2
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H15    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT      H33    1 N3
CONECT      H32    1 N3
CONECT     H31A    1 N3
CONECT      H20    1 N20
xxCONECT      H5O    1 O5
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H4N1    1 N4
CONECT      H25    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT      H28    1 C28
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H323    1 C32
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT      H34    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
END   
HET    PKF            104
HETNAM     PKF CARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-PRO-OME
FORMUL      PKF    C36 H52 N6 O9 P1 1+

RESIDUE   PL1    148
CONECT      C1     3 C2   NA   O1
CONECT      C10    3 C12  C9   NG
CONECT      C12    3 C10  NH   O12
CONECT      C13    4 C14  C30  NH   H13
CONECT      C14    4 C13  C27  OH1  H14
CONECT      C2     4 C1   C3   NB   H2
CONECT      C27    3 C14  C28  NJ
CONECT      C28    3 C27  NI   H28
CONECT      C29    3 NI   NJ   H29
CONECT      C3     4 C2   NC   H3E  H3X
CONECT      C30    3 C13  NK   O30
CONECT      C31    4 C33  CB   NK   H31
CONECT      C33    4 C31  C34  OH2  H33
CONECT      C34    4 C33  C36  CC   H34
CONECT      C36    3 C34  NL   O36
CONECT      C37    4 C38  C40  NL   H37
CONECT      C38    4 C37  CD   OH3  H38
CONECT      C4     3 C5   ND   O4
CONECT      C40    3 C37  NM   O40
CONECT      C41    4 C42  NM   H1E  H1X
CONECT      C42    4 C41  C43  H2E  H2X
CONECT      C43    3 C42  NN   S43
CONECT      C44    3 C45  S43  H44
CONECT      C45    3 C44  C46  NN
CONECT      C46    3 C45  NO   S46
CONECT      C47    3 C48  S46  H47
CONECT      C48    3 C47  C49  NO
CONECT      C49    3 C48  NP   O49
CONECT      C5     4 C4   C6   H5E  H5X
CONECT      C51    4 C52  NP   H6E  H6X
CONECT      C52    4 C51  C53  H7E  H7X
CONECT      C53    4 C52  NQ   H8E  H8X
CONECT      C54    4 C56  CE   NQ   H54
CONECT      C56    3 C54  C57  C61
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C6     4 C5   C7   NC   H6
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C56  C60  H61
CONECT      C7     3 C6   NE   NG
CONECT      C8     3 C9   NE   NF
CONECT      C9     3 C10  C8   CA
CONECT      CA     4 C9   HAA  HAB  HAC
CONECT      CB     4 C31  HBA  HBB  HBC
CONECT      CC     4 C34  HCA  HCB  HCC
CONECT      CD     4 C38  HDA  HDB  HDC
CONECT      CE     4 C54  HEA  HEB  HEC
CONECT      NA     3 C1   HA1  HA2
CONECT      NB     3 C2   HB1  HB2
CONECT      NC     3 C3   C6   HNC
CONECT      ND     3 C4   HD1  HD2
CONECT      NE     2 C7   C8
CONECT      NF     3 C8   HF1  HF2
CONECT      NG     3 C10  C7   CO
CONECT      NH     3 C12  C13  HNH
CONECT      NI     3 C28  C29  HNI
CONECT      NJ     2 C27  C29
CONECT      NK     3 C30  C31  HNK
CONECT      NL     3 C36  C37  HNL
CONECT      NM     3 C40  C41  HNM
CONECT      NN     2 C43  C45
CONECT      NO     2 C46  C48
CONECT      NP     3 C49  C51  HNP
CONECT      NQ     3 C53  C54  HNQ
CONECT      O1     1 C1
CONECT      O12    1 C12
CONECT      O1P    2 O2P  CO
CONECT      O2P    2 O1P  H2P
CONECT      O30    1 C30
CONECT      O36    1 C36
CONECT      O4     1 C4
CONECT      O40    1 C40
CONECT      O49    1 C49
CONECT      OH1    2 C14  HO1
CONECT      OH2    2 C33  HO2
CONECT      OH3    2 C38  HO3
CONECT      S43    2 C43  C44
CONECT      S46    2 C46  C47
CONECT      CO     2 NG   O1P
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H2     1 C2
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3E    1 C3
CONECT      H3X    1 C3
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H1E    1 C41
CONECT      H1X    1 C41
CONECT      H2E    1 C42
CONECT      H2X    1 C42
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      H5E    1 C5
CONECT      H5X    1 C5
CONECT      H6E    1 C51
CONECT      H6X    1 C51
CONECT      H7E    1 C52
CONECT      H7X    1 C52
CONECT      H8E    1 C53
CONECT      H8X    1 C53
CONECT      H54    1 C54
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H6     1 C6
CONECT      H60    1 C60
CONECT      H61    1 C61
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HAC    1 CA
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HBC    1 CB
CONECT      HCA    1 CC
CONECT      HCB    1 CC
CONECT      HCC    1 CC
CONECT      HDA    1 CD
CONECT      HDB    1 CD
CONECT      HDC    1 CD
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HEC    1 CE
CONECT      HA1    1 NA
CONECT      HA2    1 NA
CONECT      HB1    1 NB
CONECT      HB2    1 NB
CONECT      HNC    1 NC
CONECT      HD1    1 ND
CONECT      HD2    1 ND
CONECT      HF1    1 NF
CONECT      HF2    1 NF
CONECT      HNH    1 NH
CONECT      HNI    1 NI
CONECT      HNK    1 NK
CONECT      HNL    1 NL
CONECT      HNM    1 NM
CONECT      HNP    1 NP
CONECT      HNQ    1 NQ
CONECT      H2P    1 O2P
CONECT      HO1    1 OH1
CONECT      HO2    1 OH2
CONECT      HO3    1 OH3
END   
HET    PL1            148
HETNAM     PL1 COBALT (III)-DEGLYCOPEPLEOMYCIN
FORMUL      PL1    C48 H68 Co1 N17 O12 S2 1+

RESIDUE   PL2     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      P      4 OP2  OP3  OP1  OP4
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP1    2 P   HOP1
CONECT      OP4    2 P    C5M
CONECT      C5M    4 C5   OP4 H5M1 H5M2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ  HNH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HG1    1 CG
CONECT      HG2    1 CG
xxCONECT     HOP3    1 OP3
xxCONECT     HOP1    1 OP1
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HNH2    1 NH2
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
END   
HET    PL2             48
HETNAM     PL2 (4-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-
HETNAM   2 PL2 5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPH
HETNAM   3 PL2 ATE
FORMUL      PL2    C13 H24 N5 O5 P1

RESIDUE   PL3     51
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      O1     2 C1   HO
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   CA  H9C1 H9C2
CONECT      CA     4 C9   CB  HAC1 HAC2
CONECT      CB     4 CA   CC  HBC1 HBC2
CONECT      CC     4 CB   CD  HCC1 HCC2
CONECT      CD     4 CC   CE  HDC1 HDC2
CONECT      CE     4 CD   CF  HEC1 HEC2
CONECT      CF     4 CE   CG  HFC1 HFC2
CONECT      CG     4 CF  HGC1 HGC2 HGC3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HFC1    1 CF
CONECT     HFC2    1 CF
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HGC3    1 CG
CONECT      HO     1 O1
END   
HET    PL3             51
HETNAM     PL3 HEXADECAN-1-OL
FORMUL      PL3    C16 H34 O1

RESIDUE   PL9    135
CONECT      C2     3 C3   C1   HC2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   C52
CONECT      C6     3 C5   C1   C53
CONECT      C1     3 C2   C6   O2
CONECT      C7     4 C3   C8  HC71 HC72
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    4 C39  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C46
CONECT      C45    4 C44 H451 H452 H453
CONECT      C46    4 C44  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  C51
CONECT      C50    4 C49 H501 H502 H503
CONECT      C51    4 C49 H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C53    4 C6  H531 H532 H533
CONECT      O1     1 C4
CONECT      O2     1 C1
CONECT      HC2    1 C2
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
END   
HET    PL9            135
HETSYN     PL9 PLASTOQUINONE 9
HETNAM     PL9 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6
HETNAM   2 PL9 ,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHE
HETNAM   3 PL9 XADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUI
HETNAM   4 PL9 NONE
FORMUL      PL9    C53 H80 O2

RESIDUE   PLA     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    CB1  CB2  C
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CG     3 CB1  OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HOD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HOD    1 OD2
CONECT      HXT    1 OXT
END   
HET    PLA             44
HETSYN     PLA N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE
HETNAM     PLA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y
HETNAM   2 PLA LMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID
FORMUL      PLA    C13 H19 N2 O9 P1

RESIDUE   PLB     38
CONECT     CL20    1 C16
CONECT      C16    3CL20  C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15 CL19  C13
CONECT     CL19    1 C14
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C14  C18  C11
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      N10    3 C11  C2   H10
CONECT      C2     3 N10  C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O21
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     3 C1   O9   O8
CONECT      O9     1 C7
CONECT      O8     2 C7   HO8
CONECT      O21    2 C5   C22
CONECT      C22    3 O21  N27  N23
CONECT      N27    2 C22  C26
CONECT      C26    3 N27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  N23  H24
CONECT      N23    2 C22  C24
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H10    1 N10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
END   
HET    PLB             38
HETSYN     PLB 5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID
HETNAM     PLB 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BEN
HETNAM   2 PLB ZOIC ACID
FORMUL      PLB    C18 H11 Cl2 N3 O4

RESIDUE   PLC    107
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C'     3 C1'  O'   O2
CONECT      C1'    4 C'   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  CA' H9'1 H9'2
CONECT      CA'    4 C9'  CB' HT'1 HT'2
CONECT      CB'    4 CA' HE'1 HE'2 HE'3
CONECT      CB     3 C1B  OB   O3
CONECT      C1B    4 CB   C2B H1A1 H1A2
CONECT      C2B    4 C1B  C3B H2A1 H2A2
CONECT      C3B    4 C2B  C4B H3A1 H3A2
CONECT      C4B    4 C3B  C5B H4A1 H4A2
CONECT      C5B    4 C4B  C6B H5A1 H5A2
CONECT      C6B    4 C5B  C7B H6A1 H6A2
CONECT      C7B    4 C6B  C8B H7A1 H7A2
CONECT      C8B    4 C7B  C9B H8A1 H8A2
CONECT      C9B    4 C8B  CAA H9A1 H9A2
CONECT      CAA    4 C9B  CBA HTA1 HTA2
CONECT      CBA    4 CAA HEA1 HEA2 HEA3
CONECT      O'     1 C'
CONECT      OB     1 CB
CONECT      O2     2 C2   C'
CONECT      O3     2 C3   CB
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      N      4 C5   C6   C7   C8
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     HT'1    1 CA'
CONECT     HT'2    1 CA'
CONECT     HE'1    1 CB'
CONECT     HE'2    1 CB'
CONECT     HE'3    1 CB'
CONECT     H1A1    1 C1B
CONECT     H1A2    1 C1B
CONECT     H2A1    1 C2B
CONECT     H2A2    1 C2B
CONECT     H3A1    1 C3B
CONECT     H3A2    1 C3B
CONECT     H4A1    1 C4B
CONECT     H4A2    1 C4B
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT     H6A1    1 C6B
CONECT     H6A2    1 C6B
CONECT     H7A1    1 C7B
CONECT     H7A2    1 C7B
CONECT     H8A1    1 C8B
CONECT     H8A2    1 C8B
CONECT     H9A1    1 C9B
CONECT     H9A2    1 C9B
CONECT     HTA1    1 CAA
CONECT     HTA2    1 CAA
CONECT     HEA1    1 CBA
CONECT     HEA2    1 CBA
CONECT     HEA3    1 CBA
xxCONECT     HOP2    1 O2P
END   
HET    PLC            107
HETNAM     PLC DIUNDECYL PHOSPHATIDYL CHOLINE
FORMUL      PLC    C32 H65 N1 O8 P1 1+

RESIDUE   PLD    161
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C'     3 C1'  O'   O2
CONECT      C1'    4 C'   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  CA' H9'1 H9'2
CONECT      CA'    4 C9'  CB' HT'1 HT'2
CONECT      CB'    4 CA'  CC' HE'1 HE'2
CONECT      CB     3 C1B  OB   O3
CONECT      C1B    4 CB   C2B H1A1 H1A2
CONECT      C2B    4 C1B  C3B H2A1 H2A2
CONECT      C3B    4 C2B  C4B H3A1 H3A2
CONECT      C4B    4 C3B  C5B H4A1 H4A2
CONECT      C5B    4 C4B  C6B H5A1 H5A2
CONECT      C6B    4 C5B  C7B H6A1 H6A2
CONECT      C7B    4 C6B  C8B H7A1 H7A2
CONECT      C8B    4 C7B  C9B H8A1 H8A2
CONECT      C9B    4 C8B  CAA H9A1 H9A2
CONECT      CAA    4 C9B  CBA HTA1 HTA2
CONECT      CBA    4 CAA  CCA HEA1 HEA2
CONECT      O'     1 C'
CONECT      OB     1 CB
CONECT      O2     2 C2   C'
CONECT      O3     2 C3   CB
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      N      4 C5   C6   C7   C8
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      CC'    4 CB'  CD' HA'1 HA'2
CONECT      CD'    4 CC'  CE' HB'1 HB'2
CONECT      CE'    4 CD'  CF' HC'1 HC'2
CONECT      CF'    4 CE'  CG' HD'1 HD'2
CONECT      CG'    4 CF'  CH' HF'1 HF'2
CONECT      CH'    4 CG'  CI' HG'1 HG'2
CONECT      CI'    4 CH'  CJ' HH'1 HH'2
CONECT      CJ'    4 CI'  CK' HI'1 HI'2
CONECT      CK'    4 CJ' HJ'1 HJ'2 HJ'3
CONECT      CCA    4 CBA  CDA HAA1 HAA2
CONECT      CDA    4 CCA  CEA HBA1 HBA2
CONECT      CEA    4 CDA  CFA HCA1 HCA2
CONECT      CFA    4 CEA  CGA HDA1 HDA2
CONECT      CGA    4 CFA  CHA HFA1 HFA2
CONECT      CHA    4 CGA  CIA HGA1 HGA2
CONECT      CIA    4 CHA  CJA HHA1 HHA2
CONECT      CJA    4 CIA  CKA HIA1 HIA2
CONECT      CKA    4 CJA HJA1 HJA2 HJA3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     HT'1    1 CA'
CONECT     HT'2    1 CA'
CONECT     HE'1    1 CB'
CONECT     HE'2    1 CB'
CONECT     H1A1    1 C1B
CONECT     H1A2    1 C1B
CONECT     H2A1    1 C2B
CONECT     H2A2    1 C2B
CONECT     H3A1    1 C3B
CONECT     H3A2    1 C3B
CONECT     H4A1    1 C4B
CONECT     H4A2    1 C4B
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT     H6A1    1 C6B
CONECT     H6A2    1 C6B
CONECT     H7A1    1 C7B
CONECT     H7A2    1 C7B
CONECT     H8A1    1 C8B
CONECT     H8A2    1 C8B
CONECT     H9A1    1 C9B
CONECT     H9A2    1 C9B
CONECT     HTA1    1 CAA
CONECT     HTA2    1 CAA
CONECT     HEA1    1 CBA
CONECT     HEA2    1 CBA
xxCONECT     HOP2    1 O2P
CONECT     HA'1    1 CC'
CONECT     HA'2    1 CC'
CONECT     HB'1    1 CD'
CONECT     HB'2    1 CD'
CONECT     HC'1    1 CE'
CONECT     HC'2    1 CE'
CONECT     HD'1    1 CF'
CONECT     HD'2    1 CF'
CONECT     HF'1    1 CG'
CONECT     HF'2    1 CG'
CONECT     HG'1    1 CH'
CONECT     HG'2    1 CH'
CONECT     HH'1    1 CI'
CONECT     HH'2    1 CI'
CONECT     HI'1    1 CJ'
CONECT     HI'2    1 CJ'
CONECT     HJ'1    1 CK'
CONECT     HJ'2    1 CK'
CONECT     HJ'3    1 CK'
CONECT     HAA1    1 CCA
CONECT     HAA2    1 CCA
CONECT     HBA1    1 CDA
CONECT     HBA2    1 CDA
CONECT     HCA1    1 CEA
CONECT     HCA2    1 CEA
CONECT     HDA1    1 CFA
CONECT     HDA2    1 CFA
CONECT     HFA1    1 CGA
CONECT     HFA2    1 CGA
CONECT     HGA1    1 CHA
CONECT     HGA2    1 CHA
CONECT     HHA1    1 CIA
CONECT     HHA2    1 CIA
CONECT     HIA1    1 CJA
CONECT     HIA2    1 CJA
CONECT     HJA1    1 CKA
CONECT     HJA2    1 CKA
CONECT     HJA3    1 CKA
END   
HET    PLD            161
HETNAM     PLD DIUNDECYL PHOSPHATIDYL CHOLINE
FORMUL      PLD    C50 H101 N1 O8 P1 1+

RESIDUE   PLE     23
CONECT      CA     4 CB   N    P    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N      3 CA   HN1  HN2
CONECT      P      4 CA   O1   O2   HP
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HP     1 P
xxCONECT      HO2    1 O2
END   
HET    PLE             23
HETNAM     PLE LEUCINE PHOSPHINIC ACID
FORMUL      PLE    C5 H14 N1 O2 P1

RESIDUE   PLG     35
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    HA2  HA1
CONECT      N      3 C4A  CA   H
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HXT    1 OXT
CONECT      HA2    1 CA
CONECT      HA1    1 CA
CONECT      H      1 N
END   
HET    PLG             35
HETSYN     PLG N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE
HETNAM     PLG N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRI
HETNAM   2 PLG DIN-4-YL-METHANE]
FORMUL      PLG    C10 H15 N2 O7 P1

RESIDUE   PLH     52
CONECT      C1     3 C2   N1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C8   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     3 C3   N2   O3
CONECT      C9     4 C10  C12  N2   H9
CONECT      C10    3 C9   N3   O4
CONECT      C11    4 N3  H111 H112 H113
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N1     3 C1   O1   HN1
CONECT      N2     3 C8   C9   HN2
CONECT      N3     3 C10  C11  HN3
CONECT      O1     2 N1   HO1
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C10
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO1    1 O1
END   
HET    PLH             52
HETNAM     PLH METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID
FORMUL      PLH    C18 H27 N3 O4

RESIDUE   PLM     50
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   H
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   CA   H91  H92
CONECT      CA     4 C9   CB   HA1  HA2
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CE   CG   HF1  HF2
CONECT      CG     4 CF   HG1  HG2  HG3
CONECT      H      1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
END   
HET    PLM             50
HETNAM     PLM PALMITIC ACID
FORMUL      PLM    C16 H32 O2

RESIDUE   PLO     55
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  C21  O20
CONECT      C21    4 C20 H211 H212 H213
CONECT      O20    1 C20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    PLO             55
HETSYN     PLO PREGNENOLONE
HETNAM     PLO (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE
FORMUL      PLO    C21 H32 O2

RESIDUE   PLP     26
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   O4A  H4A
CONECT      O4A    1 C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PLP             26
HETSYN     PLP VITAMIN B6 COMPLEX
HETNAM     PLP PYRIDOXAL-5'-PHOSPHATE
FORMUL      PLP    C8 H10 N1 O6 P1

RESIDUE   PLR     27
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    PLR             27
HETSYN     PLR 4'-DEOXYPYRIDOXINE PHOSPHATE
HETNAM     PLR (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN P
HETNAM   2 PLR HOSPHATE
FORMUL      PLR    C8 H12 N1 O5 P1

RESIDUE   PLS     39
CONECT      N      3 CA   C4A  HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 N    C4  H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
CONECT      HXT    1 OXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PLS             39
HETSYN     PLS PYRIDOXYL-SERINE-5-MONOPHOSPHATE
HETNAM     PLS [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME
HETNAM   2 PLS THYL]-SERINE
FORMUL      PLS    C11 H17 N2 O8 P1

RESIDUE   PLT     50
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   N    H4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      2 C4A  CA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HNE
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HNE    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
END   
HET    PLT             50
HETNAM     PLT [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME
HETNAM   2 PLT THYL]-L-TRYPTOPHANE
FORMUL      PLT    C19 H20 N3 O7 P1

RESIDUE   PLU     24
CONECT      CA     4 CB   N    P    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N      3 CA   HN1  HN2
CONECT      P      4 CA   O1   O2   O3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    HO3
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
END   
HET    PLU             24
HETNAM     PLU LEUCINE PHOSPHONIC ACID
FORMUL      PLU    C5 H14 N1 O3 P1

RESIDUE   PLV     42
CONECT      N      3 CA   C4A  HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   C7
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 N    C4  H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      C7     4 OG   H71  H72  H73
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HO     1 O
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    PLV             42
HETSYN     PLV PYRIDOXYL-(O-METHYL-SERINE)-5-MONOPHOSPHATE
HETNAM     PLV N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-
HETNAM   2 PLV 4-YL}METHYL)-O-METHYL-L-SERINE
FORMUL      PLV    C12 H19 N2 O8 P1

RESIDUE   PLX    143
CONECT      C23    4 C22 H231 H232 H233
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   O7   O6   H6
CONECT      O7     2 C6   HO7
CONECT      O6     2 C6   C4
CONECT      C4     4 O6   C3   C5   H4
CONECT      C3     4 C4   O4   H31  H32
CONECT      O4     2 C3   P1
CONECT      O1     2 P1   C2
CONECT      C2     4 O1   C1   H21  H22
CONECT      C1     4 C2   N1   H11  H12
CONECT      N1     4 C1   C1C  C1B  C1A
CONECT      C1C    4 N1  H1C1 H1C2 H1C3
CONECT      C1B    4 N1  H1B1 H1B2 H1B3
CONECT      C1A    4 N1  H1A1 H1A2 H1A3
CONECT      O2     2 P1   HO2
CONECT      C5     4 C4   O8   H51  H52
CONECT      O8     2 C5   C24
CONECT      C24    4 O8   O9   C25  H24
CONECT      O9     2 C24  HO9
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      O3     2 P1   HO3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H4     1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HP1    1 P1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H1C3    1 C1C
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1A3    1 C1A
xxCONECT      HO2    1 O2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H24    1 C24
CONECT      HO9    1 O9
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
xxCONECT      HO3    1 O3
END   
HET    PLX            143
HETNAM     PLX (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-D
HETNAM   2 PLX IMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHA
HETNAM   3 PLX OCTACOSANE-6,6,11-TRIOL
FORMUL      PLX    C42 H91 N1 O8 P1 1+

RESIDUE   PLY     49
CONECT      C1     3 O2   C2   H11
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   CA   H91  H92
CONECT      CA     4 C9   CB   HA1  HA2
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CE   CG   HF1  HF2
CONECT      CG     4 CF   HG1  HG2  HG3
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
END   
HET    PLY             49
HETNAM     PLY PALMITOYL
FORMUL      PLY    C16 H32 O1

RESIDUE   PLZ     41
CONECT      N1     2 C12  C16
CONECT      C2A    4 C12 H2A1 H2A2 H2A3
CONECT      O3     2 C13  HO3
CONECT      C4A    4 N9   C19 H4A1 H4A2
CONECT      C5     4 C6   C8   H51  H52
CONECT      C6     4 C5   C1   H61  H62
CONECT      P      4 O4P  O2P  O1P  O3P
CONECT      N9     3 C4A  C8   HN9
CONECT      C8     4 C5   N9   H81  H82
CONECT      C1     3 C6   O2   O4
CONECT      O2     2 C1   HO2
CONECT      O4     1 C1
CONECT      C19    3 C4A  C13  C15
CONECT      C13    3 O3   C19  C12
CONECT      C12    3 N1   C2A  C13
CONECT      C16    3 N1   C15  H16
CONECT      C15    3 C19  C16  C5M
CONECT      C5M    4 C15  O4P H5M1 H5M2
CONECT      O4P    2 P    C5M
CONECT      O2P    1 P
CONECT      O1P    2 P   HO1P
CONECT      O3P    2 P   HO3P
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN9    1 N9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO2    1 O2
CONECT      H16    1 C16
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
xxCONECT     HO1P    1 O1P
xxCONECT     HO3P    1 O3P
END   
HET    PLZ             41
HETNAM     PLZ 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN
HETNAM   2 PLZ -4-YL}METHYL)AMINO]BUTANOIC ACID
FORMUL      PLZ    C12 H19 N2 O7 P1

RESIDUE   PM1     41
CONECT      C1     3 C2   C6   C23
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 N3   C11  C13
CONECT      C11    3 C10  N12  N35
CONECT      N12    2 C4   C11
CONECT      C13    3 C10  C14  O34
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C23    3 C1   C24  O33
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  F36
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  F39
CONECT      O33    1 C23
CONECT      O34    1 C13
CONECT      N35    3 C11 H351 H352
CONECT      F36    1 C25
CONECT      F39    1 C29
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H351    1 N35
CONECT     H352    1 N35
END   
HET    PM1             41
HETNAM     PM1 [2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IMIDAZO[1,2-A]PYRIDIN
HETNAM   2 PM1 -3-YL]-PHENYL-METHANONE
FORMUL      PM1    C21 H13 F2 N3 O2

RESIDUE   PM2     59
CONECT      C1     3 C2   C3   C13
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   C7
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     4 C4   N8  H7C1 H7C2
CONECT      N8     3 C7  H8N1 H8N2
CONECT      C9     4 C10  C13 H9C1 H9C2
CONECT      C10    4 C9   N14 H101 H102
CONECT      C11    3 O12  N14  C17
CONECT      O12    1 C11
CONECT      C13    4 C1   C9   C16  H13
CONECT      N14    3 C10  C11  C15
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C13  C15 H161 H162
CONECT      C17    3 C11  C18  C19
CONECT      C18    3 C17  C20  H18
CONECT      C19    3 C17  N21  H19
CONECT      C20    3 C18  C22  C23
CONECT      N21    2 C19  C23
CONECT      C22    4 C20  C24 H221 H222
CONECT      C23    3 C20  N21  H23
CONECT      C24    4 C22  C25 H241 H242
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C25  C28  H26
CONECT      C27    3 C25  C29  H27
CONECT      C28    3 C26  C30  H28
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C28  C29  H30
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8N1    1 N8
CONECT     H8N2    1 N8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    PM2             59
HETSYN     PM2 [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL-
HETSYN   2 PM2  PYRIDIN-3-YL)-METHANONE
HETNAM     PM2 1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3-YL]CARBONYL}PIPERI
HETNAM   2 PM2 DIN-4-YL)PHENYL]METHANAMINE
FORMUL      PM2    C26 H29 N3 O1

RESIDUE   PM3     31
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CH4
CONECT      CH4    4 CZ   P   HH42 HH43
CONECT      P      4 CH4  O1   O2   O3
CONECT      O1     2 P    HO1
CONECT      O2     1 P
CONECT      O3     2 P    HO3
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT     HH42    1 CH4
CONECT     HH43    1 CH4
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
CONECT      HO     1 OXT
END   
HET    PM3             31
HETNAM     PM3 2-AMINO-3-(4-PHOSPHONOMETHYL-PHENYL)-PROPIONIC ACID
FORMUL      PM3    C10 H14 N1 O5 P1

RESIDUE   PM4     61
CONECT      O23    2 P24  H23
CONECT      P24    4 O23  O26  O27  H24
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32  H33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  H41
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  S1  H431 H432
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C5  H41A  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
xxCONECT      H23    1 O23
CONECT      H24    1 P24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H41    1 N41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    PM4             61
HETNAM     PM4 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,
HETNAM   2 PM4 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIO
HETNAM   3 PM4 ATE
FORMUL      PM4    C17 H33 N2 O7 P1 S1

RESIDUE   PM5     64
CONECT      O23    2 P24  H23
CONECT      P24    4 O23  O26  O27  H24
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32  H33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  H41
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  S1  H431 H432
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C5  H41A  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
xxCONECT      H23    1 O23
CONECT      H24    1 P24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H41    1 N41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    PM5             64
HETNAM     PM5 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,
HETNAM   2 PM5 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHI
HETNAM   3 PM5 OATE
FORMUL      PM5    C18 H35 N2 O7 P1 S1

RESIDUE   PM8     73
CONECT      O23    2 P24  H23
CONECT      P24    4 O23  O26  O27  H24
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32  H33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  H41
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  S1  H431 H432
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C5  H41A  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
xxCONECT      H23    1 O23
CONECT      H24    1 P24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H41    1 N41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    PM8             73
HETNAM     PM8 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,
HETNAM   2 PM8 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) DECANETHIO
HETNAM   3 PM8 ATE
FORMUL      PM8    C21 H41 N2 O7 P1 S1

RESIDUE   PMA     24
CONECT      C1     3 C2   C3   C9
CONECT      C2     3 C1   C6   C10
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C5   C6   C7
CONECT      C5     3 C3   C4   C8
CONECT      C6     3 C2   C4   H6
CONECT      C7     3 C4   O5   O6
CONECT      C8     3 C5   O7   O8
CONECT      C9     3 C1   O1   O2
CONECT      C10    3 C2   O3   O4
CONECT      O1     1 C9
CONECT      O2     2 C9   HO2
CONECT      O3     1 C10
CONECT      O4     2 C10  HO4
CONECT      O5     1 C7
CONECT      O6     2 C7   HO6
CONECT      O7     1 C8
CONECT      O8     2 C8   HO8
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO8    1 O8
END   
HET    PMA             24
HETNAM     PMA PYROMELLITIC ACID
FORMUL      PMA    C10 H6 O8

RESIDUE   PMB     16
CONECT      C1     3 C2   C6   S1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   HG
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S1     4 C1   O1   O2   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   HO3
CONECT      HG     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO3    1 O3
END   
HET    PMB             16
HETNAM     PMB PARA-MERCURY-BENZENESULFONIC ACID
FORMUL      PMB    C6 H5 Hg1 O3 S1

RESIDUE   PMC     22
CONECT      C2     3 C3   N1   C
CONECT      C3     3 C2   CA   C4
CONECT      CA     4 C3   P1  HCA1 HCA2
CONECT      P1     4 CA   O3   O2   O1
CONECT      O3     2 P1   HO3
CONECT      O2     2 P1   HO2
CONECT      O1     1 P1
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   N1   HC6
CONECT      N1     2 C2   C6
CONECT      C      3 C2   OC1  OC2
CONECT      OC1    1 C
CONECT      OC2    2 C   HC2O
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
xxCONECT      HO3    1 O3
xxCONECT      HO2    1 O2
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC2O    1 OC2
END   
HET    PMC             22
HETNAM     PMC 3-(PHOSPHONOMETHYL)PYRIDINE-2-CARBOXYLIC ACID
FORMUL      PMC    C7 H8 N1 O5 P1

RESIDUE   PMD     45
CONECT      C2B    3 N1'  N2'  N3'
CONECT      C4B    3 C4   N3'  N4'
CONECT      C4     3 C4B  C8   N5'
CONECT      C6B    3 C7B  C9B  N5'
CONECT      C7B    3 C6B  N8' H7'1
CONECT      C8     3 C4   N1'  N8'
CONECT      C9B    4 C6B  N0' H9'1 H9'2
CONECT      C0'    3 C1'  C5'  N0'
CONECT      C1'    3 C0'  C2' H1'1
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C5' H4'1
CONECT      C5'    3 C0'  C4'  C6'
CONECT      C6'    3 C5'  C6  H6'1
CONECT      C6     3 C6'  C7'  H61
CONECT      C7'    3 C6   C8'  CC'
CONECT      C8'    3 C7'  C9' H8'1
CONECT      C9'    3 C8'  CA'  H9B
CONECT      CA'    3 C9'  CB' H10'
CONECT      CB'    3 CA'  CC' H11'
CONECT      CC'    3 C7'  CB'  N0'
CONECT      N1'    2 C2B  C8
CONECT      N2'    3 C2B HN21 HN22
CONECT      N3'    2 C2B  C4B
CONECT      N4'    3 C4B HN41 HN42
CONECT      N5'    2 C4   C6B
CONECT      N8'    2 C7B  C8
CONECT      N0'    3 C9B  C0'  CC'
CONECT     H7'1    1 C7B
CONECT     H9'1    1 C9B
CONECT     H9'2    1 C9B
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT      H61    1 C6
CONECT     H8'1    1 C8'
CONECT      H9B    1 C9'
CONECT     H10'    1 CA'
CONECT     H11'    1 CB'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
END   
HET    PMD             45
HETNAM     PMD [N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPIN
HETNAM   2 PMD E
FORMUL      PMD    C21 H17 N7

RESIDUE   PME     39
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   C7   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O5   O6
CONECT      O5     1 C4
CONECT      O6     2 C4   HO6
CONECT      C7     3 C2   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  HN9
CONECT      C10    4 N9   C11  C18  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C10  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  C21
CONECT      C21    4 O20 H211 H212 H213
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO6    1 O6
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    PME             39
HETSYN     PME ASPARTAME
HETNAM     PME N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1-METHYL ESTER
FORMUL      PME    C14 H18 N2 O5

RESIDUE   PMG     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    CB2  CB1  C
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT      HN     1 N
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 OE1
CONECT      HXT    1 OXT
END   
HET    PMG             47
HETSYN     PMG N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE
HETNAM     PMG N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-
HETNAM   2 PMG 4-YL}METHYL)-2-METHYL-L-GLUTAMIC ACID
FORMUL      PMG    C14 H21 N2 O9 P1

RESIDUE   PMH     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      N      3 C4A  CA   HN
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    ND
CONECT      O      2 C    HO
CONECT      ND     2 C    OG
CONECT      OG     2 ND   CB
CONECT      CB     3 CA   OG   HB
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HB     1 CB
END   
HET    PMH             36
HETSYN     PMH PMP-HYDROXYISOXAZOLE, PYRIDOXAMINE-5-PHOSPHATE-HYDROXYI
HETSYN   2 PMH SOXAZOLE
HETNAM     PMH (5-HYDROXY-4-{[(3-HYDROXYISOXAZOL-4-YL)AMINO]METHYL}-6-
HETNAM   2 PMH METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      PMH    C11 H14 N3 O7 P1

RESIDUE   PMI     26
CONECT      O14    1 P10
CONECT      P10    4 O14  O12  O13  C8'
CONECT      O12    2 P10 HO12
CONECT      O13    2 P10 HO13
CONECT      C8'    4 P10  C9'  N11  C7'
CONECT      C9'    4 C8'  C2' H9'1 H9'2
CONECT      C2'    3 C9'  C1'  C3'
CONECT      N11    3 C8' H111 H112
CONECT      C7'    4 C8'  C1' H7'1 H7'2
CONECT      C1'    3 C2'  C7'  C6'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C2'  C4'  H3'
xxCONECT     HO12    1 O12
xxCONECT     HO13    1 O13
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
END   
HET    PMI             26
HETSYN     PMI 2-AMINOINDAN-2-PHOSPHONIC ACID
HETNAM     PMI (2-AMINO-2,3-DIHYDRO-1H-INDEN-2-YL)PHOSPHONIC ACID
FORMUL      PMI    C9 H12 N1 O3 P1

RESIDUE   PML     23
CONECT      C1     3 O11  O12  C2
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   H72
CONECT      H12    1 O12
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      H72    1 O72
END   
HET    PML             23
HETNAM     PML PIMELIC ACID
FORMUL      PML    C7 H12 O4

RESIDUE   PMM     26
CONECT      N5     2 C6   C4A
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 N5   C4   C8A
CONECT      C8A    3 N8   N1   C4A
CONECT      C9     4 C6   O10  H91  H92
CONECT      O10    2 C9   PA
CONECT      PA     4 O10  O1P  O2P  O3P
CONECT      O1P    1 PA
CONECT      O2P    2 PA  HOP2
CONECT      O3P    2 PA  HOP3
CONECT      H7     1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H91    1 C9
CONECT      H92    1 C9
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PMM             26
HETNAM     PMM PTERIN-6-YL-METHYL-MONOPHOSPHATE
FORMUL      PMM    C7 H8 N5 O5 P1

RESIDUE   PMN     59
CONECT      O16    2 C10  C15
CONECT      O19    1 C5
CONECT      O20    1 C1
CONECT      O30    2 C25 HO30
CONECT      O31    2 C23 HO31
CONECT      O32    1 C21
CONECT      O33    2 C21 HO33
CONECT      N28    3 C1   C24 HN28
CONECT      C1     3 O20  N28  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C9   C18
CONECT      C5     3 O19  C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9   C13  C14
CONECT      C9     4 C4   C8   C10  H9
CONECT      C10    4 O16  C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C15  H12
CONECT      C13    4 C8   C12 H131 H132
CONECT      C14    4 C8   C15 H141 H142
CONECT      C15    4 O16  C12  C14  C17
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    4 C4  H181 H182 H183
CONECT      C21    3 O32  O33  C22
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 O31  C22  C24
CONECT      C24    3 N28  C23  C25
CONECT      C25    3 O30  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT     HO30    1 O30
CONECT     HO31    1 O31
CONECT     HO33    1 O33
CONECT     HN28    1 N28
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    PMN             59
HETNAM     PMN PLATENSIMYCIN
FORMUL      PMN    C24 H27 N1 O7

RESIDUE   PMO     41
CONECT      N3     2 C2   C3A
CONECT      N1     3 C2   C7A  C1'
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C7A  C6   H71
CONECT      O10    2 C5   C11
CONECT      C11    4 O10 H111 H112 H113
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
END   
HET    PMO             41
HETSYN     PMO PHOSPORIC ACID MONO-[3,4-DIHYDROXY-5-(5-METHOXY-BENZOIM
HETSYN   2 PMO IDAZOL-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
HETNAM     PMO N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHOXYBENZIMIDAZOLE
FORMUL      PMO    C13 H17 N2 O8 P1

RESIDUE   PMP     29
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      N4A    3 C4A HNA1 HNA2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HNA1    1 N4A
CONECT     HNA2    1 N4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PMP             29
HETSYN     PMP PYRIDOXAMINE-5'-PHOSPHATE
HETNAM     PMP 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE
FORMUL      PMP    C8 H13 N2 O5 P1

RESIDUE   PMS     18
CONECT      C      4 C1   S    H1   H2A
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      3 C    O1S  O2S
CONECT      O1S    1 S
CONECT      O2S    2 S   HOS2
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HOS2    1 O2S
END   
HET    PMS             18
HETNAM     PMS BENZYLSULFINIC ACID
FORMUL      PMS    C7 H8 O2 S1

RESIDUE   PMT     69
CONECT      O11    1 P'
CONECT      P'     4 O11  O12  O13  O7'
CONECT      O12    2 P'   HP'
CONECT      O13    2 P'   H4
CONECT      O7'    2 P'   C7'
CONECT      C7'    4 O7'  C6' H7'1 H7'2
CONECT      C6'    4 C7'  C9'  C8'  C5'
CONECT      C9'    4 C6' H9'1 H9'2 H9'3
CONECT      C8'    4 C6' H8'1 H8'2 H8'3
CONECT      C5'    4 C6'  O5'  C4'  H1
CONECT      O5'    2 C5'  H5'
CONECT      C4'    3 C5'  O4'  N3'
CONECT      O4'    1 C4'
CONECT      N3'    3 C4'  C3'  H3'
CONECT      C3'    4 N3'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    3 C2'  O1'  OP2
CONECT      O1'    1 C1'
CONECT      OP2    2 C1'  P
CONECT      P      4 OP2  OP1  OP3  O5B
CONECT      OP1    1 P
CONECT      OP3    2 P    H3P
CONECT      O5B    2 P    C5B
CONECT      C5B    4 O5B  C4B H5'1 H5''
CONECT      C4B    4 C5B  O4B  C3B  H4'
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B  H3
CONECT      C2B    4 C3B  O2'  C1B  H2'
CONECT      O2'    2 C2B  H2
CONECT      C1B    4 O4B  C2B  N1   H1'
CONECT      N1     3 C1B  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4  HN41 HN42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
xxCONECT      HP'    1 O12
CONECT      H4     1 O13
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H1     1 C5'
CONECT      H5'    1 O5'
CONECT      H3'    1 N3'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
xxCONECT      H3P    1 OP3
CONECT     H5'1    1 C5B
CONECT     H5''    1 C5B
CONECT      H4'    1 C4B
CONECT      H3B    1 C3B
CONECT      H3     1 O3'
CONECT      H2'    1 C2B
CONECT      H2     1 O2'
CONECT      H1'    1 C1B
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    PMT             69
HETSYN     PMT 4'-PHOSPHOPANTOTHENOYL- CYTIDINE-5'-MONOPHOSPHATE
HETNAM     PMT PHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H-PYRIMI
HETNAM   2 PMT DIN-1-YL)-3,4- DIHYDROXY-TETRAHYDRO-FURAN-2- YLMETHOXY]
HETNAM   3 PMT -HYDROXY-PHOSPHORYLOXY}-3-OXO-PROPYLCARBAMOYL)-3-HYDROX
HETNAM   4 PMT Y-2,2- DIMETHYL-PROPYL] ESTER
FORMUL      PMT    C18 H30 N4 O15 P2

RESIDUE   PMY    144
CONECT      NA     3 C1   HA1  HA2
CONECT      C1     3 NA   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   NB   C3   H2
CONECT      NB     3 C2   HB1  HB2
CONECT      C3     4 C2   NC   H3E  H3X
CONECT      NC     3 C3   C6   HNC
CONECT      ND     3 C4   HD1  HD2
CONECT      C4     3 ND   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H5E  H5X
CONECT      C6     4 NC   C5   C7   H6
CONECT      C7     3 C6   NE   NG
CONECT      NE     2 C7   C8
CONECT      C8     3 NE   C9   NF
CONECT      NG     2 C7   C10
CONECT      C10    3 NG   C9   C12
CONECT      C9     3 C8   C10  CA
CONECT      NF     3 C8   HF1  HF2
CONECT      CA     4 C9   HAA  HAB  HAC
CONECT      C12    3 C10  O12  NH
CONECT      O12    1 C12
CONECT      NH     3 C12  C13  HNH
CONECT      C13    4 NH   C14  C30  H13
CONECT      C14    4 C13  OH1  C27  H14
CONECT      OH1    2 C14  HO1
CONECT      C27    3 C14  NJ   C28
CONECT      NJ     2 C27  C29
CONECT      C28    3 C27  NI   H28
CONECT      C29    3 NJ   NI   H29
CONECT      NI     3 C28  C29  HNI
CONECT      C30    3 C13  O30  NK
CONECT      O30    1 C30
CONECT      NK     3 C30  C31  HNK
CONECT      C31    4 NK   CB   C33  H31
CONECT      CB     4 C31  HBA  HBB  HBC
CONECT      C33    4 C31  OH2  C34  H33
CONECT      OH2    2 C33  HO2
CONECT      C34    4 C33  CC   C36  H34
CONECT      CC     4 C34  HCA  HCB  HCC
CONECT      C36    3 C34  O36  NL
CONECT      O36    1 C36
CONECT      NL     3 C36  C37  HNL
CONECT      C37    4 NL   C38  C40  H37
CONECT      C38    4 C37  OH3  CD   H38
CONECT      OH3    2 C38  HO3
CONECT      CD     4 C38  HDA  HDB  HDC
CONECT      C40    3 C37  O40  NM
CONECT      O40    1 C40
CONECT      NM     3 C40  C41  HNM
CONECT      C41    4 NM   C42  H1E  H1X
CONECT      C42    4 C41  C43  H2E  H2X
CONECT      C43    3 C42  S43  NN
CONECT      S43    2 C43  C44
CONECT      C44    3 S43  C45  H44
CONECT      NN     2 C43  C45
CONECT      C45    3 C44  NN   C46
CONECT      C46    3 C45  S46  NO
CONECT      S46    2 C46  C47
CONECT      C47    3 S46  C48  H47
CONECT      NO     2 C46  C48
CONECT      C48    3 C47  NO   C49
CONECT      C49    3 C48  O49  NP
CONECT      O49    1 C49
CONECT      NP     3 C49  C51  HNP
CONECT      C51    4 NP   C52  H6E  H6X
CONECT      C52    4 C51  C53  H7E  H7X
CONECT      C53    4 C52  NQ   H8E  H8X
CONECT      NQ     3 C53  C54  HNQ
CONECT      CE     4 C54  HEA  HEB  HEC
CONECT      C54    4 NQ   CE   C56  H54
CONECT      C56    3 C54  C57  C61
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C56  C60  H61
CONECT      HA1    1 NA
CONECT      HA2    1 NA
CONECT      H2     1 C2
CONECT      HB1    1 NB
CONECT      HB2    1 NB
CONECT      H3E    1 C3
CONECT      H3X    1 C3
CONECT      HNC    1 NC
CONECT      HD1    1 ND
CONECT      HD2    1 ND
CONECT      H5E    1 C5
CONECT      H5X    1 C5
CONECT      H6     1 C6
CONECT      HF1    1 NF
CONECT      HF2    1 NF
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HAC    1 CA
CONECT      HNH    1 NH
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HO1    1 OH1
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HNI    1 NI
CONECT      HNK    1 NK
CONECT      H31    1 C31
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HBC    1 CB
CONECT      H33    1 C33
CONECT      HO2    1 OH2
CONECT      H34    1 C34
CONECT      HCA    1 CC
CONECT      HCB    1 CC
CONECT      HCC    1 CC
CONECT      HNL    1 NL
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      HO3    1 OH3
CONECT      HDA    1 CD
CONECT      HDB    1 CD
CONECT      HDC    1 CD
CONECT      HNM    1 NM
CONECT      H1E    1 C41
CONECT      H1X    1 C41
CONECT      H2E    1 C42
CONECT      H2X    1 C42
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      HNP    1 NP
CONECT      H6E    1 C51
CONECT      H6X    1 C51
CONECT      H7E    1 C52
CONECT      H7X    1 C52
CONECT      H8E    1 C53
CONECT      H8X    1 C53
CONECT      HNQ    1 NQ
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HEC    1 CE
CONECT      H54    1 C54
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H61    1 C61
END   
HET    PMY            144
HETSYN     PMY AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]-PROPYL]BLEO
HETSYN   2 PMY MYCINAMIDE
HETNAM     PMY AGLYCON OF PEPLOMYCIN
FORMUL      PMY    C48 H67 N17 O10 S2

RESIDUE   PMZ     45
CONECT      S5     2 C5   C7
CONECT      N1     3 C6   C12  CA1
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   CA2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 S5   C4   C6
CONECT      C6     3 N1   C1   C5
CONECT      C7     3 S5   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N1   C7   C11
CONECT      CA1    4 N1   CB1 HA11 HA12
CONECT      CB1    4 CA1  CG  HB11 HB12
CONECT      CG     4 CB1  ND   HG1  HG2
CONECT      ND     3 CG   CE1  CE2
CONECT      CE1    4 ND  HE11 HE12 HE13
CONECT      CE2    4 ND  HE21 HE22 HE23
CONECT      CA2    3 C2   CB2  OB3
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      OB3    1 CA2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
END   
HET    PMZ             45
HETSYN     PMZ ACETYLPROMAZINE
HETNAM     PMZ 1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-E
HETNAM   2 PMZ THANONE
FORMUL      PMZ    C19 H22 N2 O1 S1

RESIDUE   PN1     43
CONECT      C8     3 C7   C9   H8
CONECT      C5     3 C4   C7   C11
CONECT      C6     4 C1   C12  C16  S1
CONECT      N1     3 C3   C14  H1
CONECT      C2     3 C12  O1   O2
CONECT      N3     3 C12  C13  C15
CONECT      C4     4 C5   C3   N2   H4
CONECT      C1     4 C6  H1C1 H1C2 H1C3
CONECT      C3     3 N1   C4   O3
CONECT      C7     3 C8   C5   H7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10  H11
CONECT      C12    4 C6   C2   N3   H12
CONECT      C13    4 N3   C14  S1   H13
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    3 N3   C14  O4
CONECT      C16    4 C6  H161 H162 H163
CONECT      N2     3 C4  H2N1 H2N2
CONECT      O1     1 C2
CONECT      O2     2 C2   H2
CONECT      O3     1 C3
CONECT      O4     1 C15
CONECT      S1     2 C6   C13
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H4     1 C4
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H2     1 O2
END   
HET    PN1             43
HETNAM     PN1 (2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DI
HETNAM   2 PN1 METHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOX
HETNAM   3 PN1 YLIC ACID
FORMUL      PN1    C16 H19 N3 O4 S1

RESIDUE   PN2     53
CONECT      CA     3 N    C    CB
CONECT      N      3 CA   HN1  HN2
CONECT      C      2 CA   O
CONECT      O      1 C
CONECT      CB     4 CA   O5  HCB1 HCB2
CONECT      O5     2 CB   P6
CONECT      P6     4 O5   O7   O8   O9
CONECT      O7     2 P6  HOP6
CONECT      O8     1 P6
CONECT      O9     2 P6   C12
CONECT      C11    4 C12  C13  C14  C10
CONECT      C12    4 O9   C11 H121 H122
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C11 H141 H142 H143
CONECT      C10    4 C11  O10  C9   H10
CONECT      O10    2 C10 H10O
CONECT      C9     3 C10  O39  N8
CONECT      O39    1 C9
CONECT      N8     3 C9   C7   HN8
CONECT      C7     4 N8   C42  H71  H72
CONECT      C42    4 C7   C43 H421 H422
CONECT      C43    3 C42  O44  N4
CONECT      O44    1 C43
CONECT      N4     3 C43  C3   HN4
CONECT      C3     4 N4   C47  H31  H2
CONECT      C47    4 C3   S1  H471 H472
CONECT      S1     2 C47  HS
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
xxCONECT     HOP6    1 O7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H10    1 C10
CONECT     H10O    1 O10
CONECT      HN8    1 N8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      HN4    1 N4
CONECT      H31    1 C3
CONECT      H2     1 C3
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      HS     1 S1
END   
HET    PN2             53
HETSYN     PN2 2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO-ETHYLCARBA
HETSYN   2 PN2 MOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)-PROPIONIC ACI
HETSYN   3 PN2 D
HETNAM     PN2 4'-(3-AMINOPROPIONIC) PHOSPHOPANTETHEINE
FORMUL      PN2    C14 H26 N3 O8 P1 S1

RESIDUE   PNA     36
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   C12  O1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N1     3 C10  O7   O8
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 N1
CONECT      O8     1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    PNA             36
HETNAM     PNA 4'-NITROPHENYL-ALPHA-D-MANNOPYRANOSIDE
FORMUL      PNA    C12 H15 N1 O8

RESIDUE   PNB     41
CONECT      N1     3 O4   O5   C4
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N1   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   O1   H71  H72
CONECT      O1     2 C7   P1
CONECT      P1     4 O1   O2   O3   C8
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      C8     4 P1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O6   N2
CONECT      O6     1 C11
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    3 C12  O7   O8
CONECT      O7     1 C13
CONECT      O8     2 C13  HO8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      HO3    1 O3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO8    1 O8
END   
HET    PNB             41
HETNAM     PNB 4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE
FORMUL      PNB    C13 H17 N2 O8 P1

RESIDUE   PNC     40
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   N3   H71  H72
CONECT      C8     4 C9   C14  H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      C12    4 C13  N2  H121 H122
CONECT      C13    3 C12  O7   O8
CONECT      C14    3 C8   N3   O2
CONECT      N1     3 C4   O4   O5
CONECT      N2     3 C11  C12  HN2
CONECT      N3     3 C7   C14  HN3
CONECT      O2     1 C14
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      O6     1 C11
CONECT      O7     1 C13
CONECT      O8     2 C13  HO8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO8    1 O8
END   
HET    PNC             40
HETNAM     PNC PARA-NITROBENZYL GLUTARYL GLYCINIC ACID
FORMUL      PNC    C14 H17 N3 O6

RESIDUE   PND     18
CONECT      N1     3 N2  HN11 HN12
CONECT      C1     3 N2   C2   C6
CONECT      N2     3 N1   C1   HN2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   O3   O4
CONECT      O3     1 N4
CONECT      O4     1 N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    PND             18
HETNAM     PND P-NITROPHENYLHYDRAZINE
FORMUL      PND    C6 H7 N3 O2

RESIDUE   PNE     41
CONECT      P1     4 O1   O2   O3   C8
CONECT      O1     2 P1   C1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      C8     4 P1   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      N2     3 C11  C12  HN2
CONECT      O6     1 C11
CONECT      C12    4 N2   C1L  C13  H12
CONECT      C1L    4 C12 H1L1 H1L2 H1L3
CONECT      C13    3 C12  O7   O8
CONECT      O7     1 C13
CONECT      O8     2 C13  HO8
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C6     3 C1   C5   HC6
CONECT      C4     3 C5   C3   N1
CONECT      C5     3 C6   C4   HC5
CONECT      C3     3 C2   C4   HC3
CONECT      N1     3 C4   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
xxCONECT      HO2    1 O2
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT     H1L1    1 C1L
CONECT     H1L2    1 C1L
CONECT     H1L3    1 C1L
CONECT      HO8    1 O8
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC3    1 C3
END   
HET    PNE             41
HETNAM     PNE PARA-NITROPHENYL PHOSPHONOBUTANOYL L-ALANINE
FORMUL      PNE    C13 H17 N2 O8 P1

RESIDUE   PNF     50
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      P1     4 O1   O2   O3   C8
CONECT      O1     2 C1   P1
CONECT      O2     2 P1  HO21
CONECT      O3     1 P1
CONECT      C8     4 P1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      N2     3 C11  C12 HN21
CONECT      O6     1 C11
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  O7   O8
CONECT      O7     1 C17
CONECT      O8     2 C17 HO81
CONECT      N1     3 C4   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
xxCONECT     HO21    1 O2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN21    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HO81    1 O8
END   
HET    PNF             50
HETNAM     PNF 6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMIN
HETNAM   2 PNF O}-HEXANOIC ACID
FORMUL      PNF    C16 H23 N2 O8 P1

RESIDUE   PNG     36
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   C12  O1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N1     3 C10  O7   O8
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 N1
CONECT      O8     1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    PNG             36
HETNAM     PNG 4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE
FORMUL      PNG    C12 H15 N1 O8

RESIDUE   PNI     89
CONECT      NI     4 NA   NB   NC   ND
CONECT      NA     3 NI   C1A  C4A
CONECT      C1A    3 NA   C2A  C5D
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 NA   C3A  C5A
CONECT      C5A    3 C4A  C6A  C1B
CONECT      C6A    3 C5A  C7A  C0A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  NPA  H8A
CONECT      NPA    3 C8A  C9A  CMA
CONECT      C9A    3 NPA  C0A  H9A
CONECT      C0A    3 C6A  C9A  H0A
CONECT      CMA    4 NPA HMA1 HMA2 HMA3
CONECT      NB     3 NI   C1B  C4B
CONECT      C1B    3 C5A  NB   C2B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 NB   C3B  C5B
CONECT      C5B    3 C4B  C6B  C1C
CONECT      C6B    3 C5B  C7B  C0B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 C7B  NPB  H8B
CONECT      NPB    3 C8B  C9B  CMB
CONECT      C9B    3 NPB  C0B  H9B
CONECT      C0B    3 C6B  C9B  H0B
CONECT      CMB    4 NPB HMB1 HMB2 HMB3
CONECT      NC     3 NI   C1C  C4C
CONECT      C1C    3 C5B  NC   C2C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 NC   C3C  C5C
CONECT      C5C    3 C4C  C6C  C1D
CONECT      C6C    3 C5C  C7C  C0C
CONECT      C7C    3 C6C  C8C  H7C
CONECT      C8C    3 C7C  NPC  H8C
CONECT      NPC    3 C8C  C9C  CMC
CONECT      C9C    3 NPC  C0C  H9C
CONECT      C0C    3 C6C  C9C  H0C
CONECT      CMC    4 NPC HMC1 HMC2 HMC3
CONECT      ND     3 NI   C1D  C4D
CONECT      C1D    3 C5C  ND   C2D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C3D    3 C2D  C4D  H3D
CONECT      C4D    3 ND   C3D  C5D
CONECT      C5D    3 C1A  C4D  C6D
CONECT      C6D    3 C5D  C7D  C0D
CONECT      C7D    3 C6D  C8D  H7D
CONECT      C8D    3 C7D  NPD  H8D
CONECT      C9D    3 C0D  NPD  H9D
CONECT      C0D    3 C6D  C9D  H0D
CONECT      CMD    4 NPD HMD1 HMD2 HMD3
CONECT      NPD    3 C8D  C9D  CMD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 C9A
CONECT      H0A    1 C0A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT      H9B    1 C9B
CONECT      H0B    1 C0B
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H7C    1 C7C
CONECT      H8C    1 C8C
CONECT      H9C    1 C9C
CONECT      H0C    1 C0C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H7D    1 C7D
CONECT      H8D    1 C8D
CONECT      H9D    1 C9D
CONECT      H0D    1 C0D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
END   
HET    PNI             89
HETNAM     PNI TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NICKEL
FORMUL      PNI    C44 H36 N8 Ni1

RESIDUE   PNL     10
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    PNL             10
HETNAM     PNL PROPANAL
FORMUL      PNL    C3 H6 O1

RESIDUE   PNM     43
CONECT      O8     1 C7
CONECT      C7     3 O8   C6   HC7
CONECT      N4     3 C3   C5   H4
CONECT      C3     4 N4   C11  C2   HC3
CONECT      C11    3 C3   O13  O12
CONECT      O13    2 C11  HXT
CONECT      O12    1 C11
CONECT      C2     4 C3   C10  C9   S1
CONECT      C10    4 C2  H101 H102 H103
CONECT      C9     4 C2  HC91 HC92 HC93
CONECT      S1     2 C2   C5
CONECT      C5     4 N4   S1   C6   HC5
CONECT      C6     4 C7   C5   N14  HC6
CONECT      N14    3 C6   C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      HC7    1 C7
CONECT      H4     1 N4
CONECT      HC3    1 C3
xxCONECT      HXT    1 O13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H14    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    PNM             43
HETNAM     PNM OPEN FORM - PENICILLIN G
FORMUL      PNM    C16 H20 N2 O4 S1

RESIDUE   PNN     41
CONECT      O8     1 C7
CONECT      C7     3 O8   N4   C6
CONECT      N4     3 C7   C3   C5
CONECT      C3     4 N4   C11  C2   HC3
CONECT      C11    3 C3   O13  O12
CONECT      O13    2 C11  HXT
CONECT      O12    1 C11
CONECT      C2     4 C3   C10  C9   S1
CONECT      C10    4 C2  H101 H102 H103
CONECT      C9     4 C2  HC91 HC92 HC93
CONECT      S1     2 C2   C5
CONECT      C5     4 N4   S1   C6   HC5
CONECT      C6     4 C7   C5   N14  HC6
CONECT      N14    3 C6   C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      HC3    1 C3
xxCONECT      HXT    1 O13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H14    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    PNN             41
HETNAM     PNN PENICILLIN G
FORMUL      PNN    C16 H18 N2 O4 S1

RESIDUE   PNO     11
CONECT      N1     3 P1   HN1  HN2
CONECT      P1     4 N1   O1   O2   C1
CONECT      O1     2 P1   HO1
CONECT      O2     1 P1
CONECT      C1     4 P1   H1   H2   H3
CONECT      HN1    1 N1
CONECT      HN2    1 N1
xxCONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
END   
HET    PNO             11
HETNAM     PNO P-METHYL AMINOPHOSPHINIC ACID
FORMUL      PNO    C1 H6 N1 O2 P1

RESIDUE   PNP     22
CONECT      C1     3 C2   C6   O1P
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CM     4 P    HM1  HM2  HM3
CONECT      N      3 C4   O1N  O2N
CONECT      O1N    1 N
CONECT      O2N    1 N
CONECT      P      4 CM   O1P  O2P  O3P
CONECT      O1P    2 C1   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
xxCONECT     HOP3    1 O3P
END   
HET    PNP             22
HETSYN     PNP 4-NITROPHENYL HYDROGEN METHYLPHOSPHONATE
HETNAM     PNP METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER
FORMUL      PNP    C7 H8 N1 O5 P1

RESIDUE   PNQ     36
CONECT      BE     4 F1   F2   F3   OB3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      PB     4 OB1  OB2  OB3  OA3
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB3    2 BE   PB
CONECT      OA3    2 PB   PA
CONECT      PA     4 OA3  OA1  OA2  OE2
CONECT      OA1    2 PA  HOA2
CONECT      OA2    1 PA
CONECT      OE2    2 PA   CA1
CONECT      NA3    3 CA2  C1  HNA1
CONECT      CA2    4 NA3  CA1 HA21 HA22
CONECT      CA1    4 OE2  CA2 HA11 HA12
CONECT      C1     3 NA3  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   N4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      N4     3 C4   O4A  O4B
CONECT      O4A    1 N4
CONECT      O4B    1 N4
xxCONECT     HOB2    1 OB2
xxCONECT     HOA2    1 OA1
CONECT     HNA1    1 NA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    PNQ             36
HETNAM     PNQ P-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI
HETNAM   2 PNQ DE
FORMUL      PNQ    C8 H11 Be1 F3 N2 O9 P2

RESIDUE   PNS     45
CONECT      O23    2 P24 HOP1
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    2 P24 HOP2
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H282 H281
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H303 H302 H301
CONECT      C31    4 C29 H313 H312 H311
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32  H33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38 H372 H371
CONECT      C38    4 C37  C39 H382 H381
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  H41
CONECT      C42    4 N41  C43 H422 H421
CONECT      C43    4 C42  S44 H431 H432
CONECT      S44    2 C43  H44
xxCONECT     HOP1    1 O23
xxCONECT     HOP2    1 O25
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H313    1 C31
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT      H32    1 C32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT      H41    1 N41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 S44
END   
HET    PNS             45
HETNAM     PNS 4'-PHOSPHOPANTETHEINE
FORMUL      PNS    C11 H23 N2 O7 P1 S1

RESIDUE   PNT     49
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C8   O1   H71  H72
CONECT      C8     4 C7   C10  H81  H82
CONECT      C9     3 C4   N1   N2
CONECT      C10    4 C8   C8' H101 H102
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C9'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C8'  O1' H7'1 H7'2
CONECT      C8'    4 C10  C7' H8'1 H8'2
CONECT      C9'    3 C4'  N1'  N2'
CONECT      O1     2 C1   C7
CONECT      O1'    2 C1'  C7'
CONECT      N1     2 C9   HN1
CONECT      N2     3 C9   HN2  HN3
CONECT      N1'    2 C9' HN'1
CONECT      N2'    3 C9' HN'2 HN'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N2
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N2'
CONECT     HN'3    1 N2'
END   
HET    PNT             49
HETNAM     PNT 1,3-BIS(4-AMIDINOPHENOXY)PENTANE
FORMUL      PNT    C19 H24 N4 O2

RESIDUE   PNU     31
CONECT      C1     3 N2   N6   S17
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N18
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   N6  CL19
CONECT      N6     2 C1   C5
CONECT      C7     3 C8   C12  O14
CONECT      C8     3 C7   N9   HC8
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  C16
CONECT      C11    3 C10  C12 H11C
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 C12  C15 H13C
CONECT      O14    2 C7   C15
CONECT      C15    3 C13  O14 H15C
CONECT      C16    4 C10  S17  C21 H16C
CONECT      S17    2 C1   C16
CONECT      N18    3 C3  H181 H182
CONECT     CL19    1 C5
CONECT      C21    4 C16 H211 H212 H213
CONECT      HC4    1 C4
CONECT      HC8    1 C8
CONECT     H11C    1 C11
CONECT     H13C    1 C13
CONECT     H15C    1 C15
CONECT     H16C    1 C16
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    PNU             31
HETNAM     PNU 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PY
HETNAM   2 PNU RIMIDIN-4-YLAMINE
FORMUL      PNU    C13 H11 Cl1 N4 O1 S1

RESIDUE   PNV     42
CONECT      C24    3 C23  C19  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C24  C20  O1
CONECT      O1     2 C19  C2
CONECT      C2     4 O1   C3  H21A H22A
CONECT      C3     3 C2   O18  N4
CONECT      O18    1 C3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   C8   H5
CONECT      C6     3 C5   O17  N7
CONECT      O17    1 C6
CONECT      C8     4 C5   N7   S11  H8
CONECT      N7     3 C6   C8   C9
CONECT      S11    2 C8   C10
CONECT      C10    4 S11  C12  C15  C9
CONECT      C12    4 C10 H121 H122 H123
CONECT      C15    4 C10 H151 H152 H153
CONECT      C9     4 N7   C10  C13  H9
CONECT      C13    3 C9   O14  O16
CONECT      O14    2 C13  H14
CONECT      O16    1 C13
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H9     1 C9
xxCONECT      H14    1 O14
END   
HET    PNV             42
HETSYN     PNV PENICILLIN V
HETNAM     PNV (2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-
HETNAM   2 PNV THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID
FORMUL      PNV    C16 H18 N2 O5 S1

RESIDUE   PNX     38
CONECT      CAA    4 CAM HAA1 HAA2 HAA3
CONECT      CAM    3 CAA  OAD  CAJ
CONECT      OAD    1 CAM
CONECT      CAJ    4 CAM  CAH HAJ1 HAJ2
CONECT      CAH    4 CAJ  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAK HAI1 HAI2
CONECT      CAK    4 CAI  N1  HAK1 HAK2
CONECT      N1     3 CAK  C6   C2
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C5   CAB  C8
CONECT      CAB    4 N7  HAB1 HAB2 HAB3
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     3 C4   CAC  C2
CONECT      CAC    4 N3  HAC1 HAC2 HAC3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      H8     1 C8
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
END   
HET    PNX             38
HETSYN     PNX PENTOXIFYLLINE
HETNAM     PNX 3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-D
HETNAM   2 PNX IONE
FORMUL      PNX    C13 H18 N4 O3

RESIDUE   PNZ     19
CONECT      C6     3 C7   C5   N10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C4   C3
CONECT      C4     3 C9   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      N2     3 C3  H2N1 H2N2
CONECT      C3     4 C9   N2  H3C1 H3C2
CONECT      N10    3 C6   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
END   
HET    PNZ             19
HETNAM     PNZ P-NITRO-BENZYLAMINE
FORMUL      PNZ    C7 H8 N2 O2

RESIDUE   PO0     26
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   CM   HC1  HC2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    PO0             26
HETNAM     PO0 1-BENZYL-(R)-PROPYLAMINE
FORMUL      PO0    C10 H15 N1

RESIDUE   PO1     58
CONECT      C1     3 C2   O3   C6
CONECT      C2     3 C1   C3   O4
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   N1   O3
CONECT      O1     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      O3     2 C1   S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C2   C7
CONECT      C7     4 O4   H71  H72  H73
CONECT      C8     4 C4   C9   C12  H8
CONECT      C9     4 C8   C10  C15  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C5   C10 H111 H112
CONECT      C12    4 C8   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C16  C17
CONECT      C15    4 C9   C14  C19  H15
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C14  C18  O5   H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C15  C18 H191 H192
CONECT      O5     2 C17  S2
CONECT      S2     4 O5   O6   O7   N2
CONECT      O6     1 S2
CONECT      O7     1 S2
CONECT      N2     3 S2  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    PO1             58
HETNAM     PO1 (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)
HETNAM   2 PO1 -TRIENE-3,17-DIYL DISULFAMATE
FORMUL      PO1    C19 H28 N2 O7 S2

RESIDUE   PO2      3
CONECT      P      2 O1   O2
CONECT      O1     1 P
CONECT      O2     1 P
END   
HET    PO2              3
HETNAM     PO2 HYPOPHOSPHITE
FORMUL      PO2    O2 P1 1-

RESIDUE   PO3      4
CONECT      P      3 O1   O2   O3
CONECT      O1     1 P
CONECT      O2     1 P
CONECT      O3     1 P
END   
HET    PO3              4
HETNAM     PO3 PHOSPHITE ION
FORMUL      PO3    O3 P1 3-

RESIDUE   PO4      5
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     1 P
CONECT      O2     1 P
CONECT      O3     1 P
CONECT      O4     1 P
END   
HET    PO4              5
HETNAM     PO4 PHOSPHATE ION
FORMUL      PO4    O4 P1 3-

RESIDUE   POA     12
CONECT      C1     4 C2   P    H11  H12
CONECT      C2     3 C1   O2   H2
CONECT      O2     1 C2
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    POA             12
HETNAM     POA PHOSPHONOACETALDEHYDE
FORMUL      POA    C2 H5 O4 P1

RESIDUE   POB     32
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   O2P  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      O2P    2 C2   P1
CONECT      P1     4 O2P  O1P  O3P  C1'
CONECT      O1P    1 P1
CONECT      O3P    2 P1   P2
CONECT      P2     4 O3P  O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      C1'    4 P1   N1'  C2'  H1'
CONECT      N1'    3 C1' HN11 HN12
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
CONECT      H1'    1 C1'
CONECT     HN11    1 N1'
CONECT     HN12    1 N1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    POB             32
HETNAM     POB 2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHINOYLOXY]-BUTYRIC AC
HETNAM   2 POB ID
FORMUL      POB    C6 H15 N1 O8 P2

RESIDUE   POC     26
CONECT      P1     4 O3   O4   O5   O6
CONECT      O3     2 P1   HO3
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 P1   C4
CONECT      C4     4 O6   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     4 C5   C6   C7   C8
CONECT      C6     4 N1   H61  H62  H63
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     4 N1   H81  H82  H83
xxCONECT      HO3    1 O3
xxCONECT      HO5    1 O5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    POC             26
HETNAM     POC PHOSPHOCHOLINE
FORMUL      POC    C5 H15 N1 O4 P1 1+

RESIDUE   POD     52
CONECT      O5     1 C13
CONECT      C13    3 O5   O4   C10
CONECT      O4     2 C13  C12
CONECT      C10    4 C13  C9   C11  H10
CONECT      C9     4 C10  C12  C8   H9
CONECT      C12    4 O4   C9  H121 H122
CONECT      C11    4 C10  C5   C14  H11
CONECT      C5     3 C11  C6   C4
CONECT      C6     3 C5   C8   C7
CONECT      C8     4 C9   C6   O3   H8
CONECT      O3     2 C8   HO3
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   C3   O2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C5   C3   H4
CONECT      O2     2 C2   C1
CONECT      C1     4 O2   O1  H11A  H12
CONECT      O1     2 C3   C1
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O6   C17
CONECT      O6     2 C16  C20
CONECT      C20    4 O6  H201 H202 H203
CONECT      C17    3 C16  O7   C18
CONECT      O7     2 C17  C21
CONECT      C21    4 O7  H211 H212 H213
CONECT      C18    3 C17  C19  O8
CONECT      C19    3 C14  C18  H19
CONECT      O8     2 C18  C22
CONECT      C22    4 O8  H221 H222 H223
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    POD             52
HETSYN     POD PODOPHYLLOTOXIN
HETNAM     POD 9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDR
HETNAM   2 POD OFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6(5AH)-ONE
FORMUL      POD    C22 H22 O8

RESIDUE   POG     73
CONECT      OH     2 C2   HOH
CONECT      C2     4 OH   C1   C3   H2
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C3     4 C2   O2   H31  H32
CONECT      O2     2 C3   C5
CONECT      C5     4 O2   C15  C16  H5
CONECT      O1     2 C4   HO1
CONECT      C4     4 O1   C6   H41  H42
CONECT      C6     4 C4   O3   C21  H6
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H71  H72
CONECT      C8     4 C7   O4   C20  H8
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  H91  H92
CONECT      C10    4 C9   O5   C19  H10
CONECT      O5     2 C10  C11
CONECT      C11    4 O5   C12 H111 H112
CONECT      C12    4 C11  O6   C18  H12
CONECT      O6     2 C12  C13
CONECT      C13    4 O6   C14 H131 H132
CONECT      C14    4 C13  O7   C17  H14
CONECT      O7     2 C14  C15
CONECT      C15    4 C5   O7  H151 H152
CONECT      C16    4 C5  H161 H162 H163
CONECT      C17    4 C14 H171 H172 H173
CONECT      C18    4 C12 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C8  H201 H202 H203
CONECT      C21    4 C6  H211 H212 H213
CONECT      HOH    1 OH
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    POG             73
HETSYN     POG POLYPROPYLENE GLYCOL, HEPTAPROPYLENE GLYCOL
HETNAM     POG (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAH
HETNAM   2 POG ENICOSANE-1,20-DIOL
FORMUL      POG    C21 H44 O8

RESIDUE   POH    108
CONECT      CX3    4 CXD  NXT  H51 H112
CONECT      C2A    3 C3A  C1A  H11
CONECT      C71    3 C81  CXD  CHB
CONECT      C81    3 C71  C91  H31
CONECT      C91    4 C81  NXT  H41 H192
CONECT      CXN    4 NXT H811 H821 H831
CONECT      C3A    3 C2A  C4A  H21
CONECT      C4A    3 C3A  NA   CHB
CONECT      C1A    3 C2A  NA   CHA
CONECT      CXD    4 CX3  C71  H61  H0
CONECT      NXT    3 CX3  C91  CXN
CONECT      NA     3 C4A  C1A  H71
CONECT      NB     2 C1B  C4B
CONECT      NC     3 C1C  C4C  H73
CONECT      ND     2 C1D  C4D
CONECT      CHB    3 C71  C4A  C1B
CONECT      C1B    3 NB   CHB  C2B
CONECT      CX4    4 CXE  NXU  H52 H211
CONECT      C2B    3 C1B  C3B  H12
CONECT      C72    4 C82  CXE  CHC H272
CONECT      C82    4 C72  C92  H32 H281
CONECT      C92    4 C82  NXU  H42 H291
CONECT      CXO    4 NXU H812 H822 H832
CONECT      C3B    3 C2B  C4B  H22
CONECT      C4B    3 NB   C3B  CHC
CONECT      CXE    4 CX4  C72  H62  H1
CONECT      NXU    3 CX4  C92  CXO
CONECT      CHC    3 C72  C4B  C1C
CONECT      C1C    3 NC   CHC  C2C
CONECT      CX5    4 CXF  NXV  H53 H311
CONECT      C2C    3 C1C  C3C  H13
CONECT      C73    4 C83  CXF  CHD H373
CONECT      C83    4 C73  C93  H33 H381
CONECT      C93    4 C83  NXV  H43 H391
CONECT      CXP    4 NXV H813 H823 H833
CONECT      C3C    3 C2C  C4C  H23
CONECT      C4C    3 NC   C3C  CHD
CONECT      CXF    4 CX5  C73  H63  H2
CONECT      NXV    3 CX5  C93  CXP
CONECT      CHD    3 C73  C4C  C1D
CONECT      C1D    3 ND   CHD  C2D
CONECT      CX6    4 CXG  NXW  H54 H411
CONECT      C2D    3 C1D  C3D  H14
CONECT      C74    4 C84  CXG  CHA H474
CONECT      C84    4 C74  C94  H34 H481
CONECT      C94    4 C84  NXW  H44 H491
CONECT      CXQ    4 NXW H814 H824 H834
CONECT      C3D    3 C2D  C4D  H24
CONECT      C4D    3 ND   C3D  CHA
CONECT      CXG    4 CX6  C74  H64  H3
CONECT      CHA    3 C1A  C74  C4D
CONECT      NXW    3 CX6  C94  CXQ
CONECT      H51    1 CX3
CONECT     H112    1 CX3
CONECT      H11    1 C2A
CONECT      H31    1 C81
CONECT      H41    1 C91
CONECT     H192    1 C91
CONECT     H811    1 CXN
CONECT     H821    1 CXN
CONECT     H831    1 CXN
CONECT      H21    1 C3A
CONECT      H61    1 CXD
CONECT      H0     1 CXD
CONECT      H71    1 NA
CONECT      H73    1 NC
CONECT      H52    1 CX4
CONECT     H211    1 CX4
CONECT      H12    1 C2B
CONECT     H272    1 C72
CONECT      H32    1 C82
CONECT     H281    1 C82
CONECT      H42    1 C92
CONECT     H291    1 C92
CONECT     H812    1 CXO
CONECT     H822    1 CXO
CONECT     H832    1 CXO
CONECT      H22    1 C3B
CONECT      H62    1 CXE
CONECT      H1     1 CXE
CONECT      H53    1 CX5
CONECT     H311    1 CX5
CONECT      H13    1 C2C
CONECT     H373    1 C73
CONECT      H33    1 C83
CONECT     H381    1 C83
CONECT      H43    1 C93
CONECT     H391    1 C93
CONECT     H813    1 CXP
CONECT     H823    1 CXP
CONECT     H833    1 CXP
CONECT      H23    1 C3C
CONECT      H63    1 CXF
CONECT      H2     1 CXF
CONECT      H54    1 CX6
CONECT     H411    1 CX6
CONECT      H14    1 C2D
CONECT     H474    1 C74
CONECT      H34    1 C84
CONECT     H481    1 C84
CONECT      H44    1 C94
CONECT     H491    1 C94
CONECT     H814    1 CXQ
CONECT     H824    1 CXQ
CONECT     H834    1 CXQ
CONECT      H24    1 C3D
CONECT      H64    1 CXG
CONECT      H3     1 CXG
END   
HET    POH            108
HETNAM     POH 5,10,15,20-TETRA-(4-N-METHYLPYRIDYL) PORPHINE
FORMUL      POH    C44 H56 N8

RESIDUE   POI     51
CONECT      CM     4 CT   HM1  HM2  HM3
CONECT      CT     3 CM   OT   N
CONECT      OT     1 CT
CONECT      N      3 CT   CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OA   OB
CONECT      OA     2 C    HOA
CONECT      OB     1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   N4   HD1  HD2
CONECT      N4     3 CD   C4A  HN4
CONECT      C4A    4 N4   C4  H4A1 H4A2
CONECT      C4     3 C4A  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   C5A
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      OP4    2 C5A  P
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HOA    1 OA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HN4    1 N4
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HO3    1 O3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
END   
HET    POI             51
HETNAM     POI N~2~-ACETYL-N~5~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)
HETNAM   2 POI METHYL]PYRIDIN-4-YL}METHYL)-L-ORNITHINE
FORMUL      POI    C15 H24 N3 O8 P1

RESIDUE   POL     12
CONECT      O      2 C1   HO
CONECT      C1     4 O    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      HO     1 O
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    POL             12
HETSYN     POL 1-PROPONOL
HETNAM     POL N-PROPANOL
FORMUL      POL    C3 H8 O1

RESIDUE   POM     19
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD   OG
CONECT      CD     4 N    CG   CD1  HD
CONECT      OG     1 CG
CONECT      CD1    4 CD  HD11 HD12 HD13
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD     1 CD
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
END   
HET    POM             19
HETNAM     POM CIS-5-METHYL-4-OXOPROLINE
FORMUL      POM    C6 H9 N1 O3

RESIDUE   PON     12
CONECT      P1     4 O1   O2   O3   O4
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   P2
CONECT      O4     1 P1
CONECT      P2     4 O3   O5   O6   N7
CONECT      O5     2 P2   HO5
CONECT      O6     1 P2
CONECT      N7     2 P2   H7
xxCONECT      HO2    1 O2
xxCONECT      HO5    1 O5
CONECT      H7     1 N7
END   
HET    PON             12
HETNAM     PON IMIDO DIPHOSPHATE
FORMUL      PON    H3 N1 O6 P2 2-

RESIDUE   POO     76
CONECT      C28    4 C29  C26 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  N3  H301 H302
CONECT      N3     3 C30  C31  C27
CONECT      C31    4 N3  H311 H312 H313
CONECT      C27    4 N3   C26 H271 H272
CONECT      C26    4 C28  C27  C25  H26
CONECT      C25    4 C26  N2  H251 H252
CONECT      N2     3 C25  C24  C23
CONECT      C24    4 N2  H241 H242 H243
CONECT      C23    3 N2   O3   C22
CONECT      O3     1 C23
CONECT      C22    4 C23  N1  H221 H222
CONECT      N1     3 C22  C1   C9
CONECT      C1     3 N1   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C8   C4
CONECT      C8     3 C5   O2   O1
CONECT      O2     1 C8
CONECT      O1     2 C8   H1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C16  C9
CONECT      C16    4 C7   C17  C18  H16
CONECT      C17    4 C16  C20 H171 H172
CONECT      C20    4 C17  C21 H201 H202
CONECT      C21    4 C20  C19 H211 H212
CONECT      C19    4 C21  C18 H191 H192
CONECT      C18    4 C16  C19 H181 H182
CONECT      C9     3 N1   C7   C10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H26    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 C6
CONECT      H1     1 O1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    POO             76
HETNAM     POO 3-CYCLOHEXYL-1-(2-{METHYL[(1-METHYLPIPERIDIN-3-YL)METHY
HETNAM   2 POO L]AMINO}-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC AC
HETNAM   3 POO ID
FORMUL      POO    C31 H39 N3 O3

RESIDUE   POP     11
CONECT      P1     4 O1   O2   O3   O
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O      2 P1   P2
CONECT      P2     4 O    O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     2 P2   HO5
CONECT      O6     1 P2
xxCONECT      HO2    1 O2
xxCONECT      HO5    1 O5
END   
HET    POP             11
HETNAM     POP PYROPHOSPHATE 2-
FORMUL      POP    H2 O7 P2 2-

RESIDUE   POQ     72
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   O11  H2
CONECT      C3     4 C2   O3   C4   H8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H7
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O31  H61  H62
CONECT      P1     4 O11  O12  O13  O14
CONECT      O11    2 C2   P1
CONECT      O12    1 P1
CONECT      O13    2 P1   H13
CONECT      O14    2 P1   C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      P3     4 O31  O32  O33  O34
CONECT      O31    2 C6   P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   C6B
CONECT      O34    1 P3
CONECT      C1B    4 O1B  C2B  O5B  H1B
CONECT      O1B    2 C1B  H3
CONECT      C2B    4 C1B  C3B  O21  H2B
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  H4
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C4B  H6
CONECT      C5B    4 C4B  O5B  C6B  H5B
CONECT      O5B    2 C1B  C5B
CONECT      C6B    4 O33  C5B H6B1 H6B2
CONECT      P2     4 O21  O22  O23  O24
CONECT      O21    2 C2B  P2
CONECT      O22    2 P2   H22
CONECT      O23    1 P2
CONECT      O24    2 P2   C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H8     1 C3
CONECT      HO3    1 O3
CONECT      H7     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
xxCONECT      H32    1 O32
CONECT      H1B    1 C1B
CONECT      H3     1 O1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4     1 O3B
CONECT      H4B    1 C4B
CONECT      H6     1 O4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
xxCONECT      H22    1 O22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    POQ             72
HETNAM     POQ BIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHORYLOXY))-3,4,6-TRIHY
HETNAM   2 POQ DROXY-TETRAHYDRO-2H-PYRAN-2-YL)METHYL) HYDROGEN PHOSPHA
HETNAM   3 POQ TE
FORMUL      POQ    C16 H33 O20 P3

RESIDUE   POR     37
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 CHC  NB   C3B
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 CHD  NC   C3C
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C3D    3 C2D  C4D  H3D
CONECT      C4D    3 CHA  ND   C3D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
END   
HET    POR             37
HETNAM     POR PORPHYRIN FE(III)
FORMUL      POR    C20 H12 Fe1 N4

RESIDUE   POS     70
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S14    4 C11  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14  C18  HN7
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  O20  C21  H19
CONECT      O20    2 C19  H20
CONECT      C21    4 C19  N22 H211 H212
CONECT      N22    3 C21  C23  HN2
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C26  N30  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      N30    3 C25  C31  HN3
CONECT      C31    3 N30  O32  C33
CONECT      O32    1 C31
CONECT      C33    3 C31  C34  C37
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  N36  H35
CONECT      N36    2 C35  C38
CONECT      C37    3 C33  C38  H37
CONECT      C38    3 N36  C37  H38
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN7    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 O20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN2    1 N22
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      HN3    1 N30
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    POS             70
HETNAM     POS 1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDIN
HETNAM   2 POS YLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL
FORMUL      POS    C27 H32 N4 O6 S1

RESIDUE   PP1     40
CONECT      N1     3 C4   N8   C28
CONECT      C2     3 N3   N7   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N1   N3   C5
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N7   N10
CONECT      N7     2 C2   C6
CONECT      N8     2 N1   C9
CONECT      C9     3 C5   N8   C11
CONECT      N10    3 C6  H101 H102
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13 HC12
CONECT      C13    3 C12  C14 HC13
CONECT      C14    3 C13  C15  C24
CONECT      C15    3 C14  C16 HC15
CONECT      C16    3 C11  C15 HC16
CONECT      C24    4 C14 H241 H242 H243
CONECT      C28    4 N1   C29  C33  C37
CONECT      C29    4 C28 H291 H292 H293
CONECT      C33    4 C28 H331 H332 H333
CONECT      C37    4 C28 H371 H372 H373
CONECT      HC2    1 C2
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     HC12    1 C12
CONECT     HC13    1 C13
CONECT     HC15    1 C15
CONECT     HC16    1 C16
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    PP1             40
HETNAM     PP1 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLA
HETNAM   2 PP1 MINE
FORMUL      PP1    C16 H19 N5

RESIDUE   PP2     38
CONECT      C1     3 N2   C6   N10
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   H11
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N25
CONECT      C6     3 C1   C5   C8
CONECT      C8     3 C6   N9   C11
CONECT      N9     3 C8   N10  H1
CONECT      N10    3 C1   N9   C22
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  CL
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C22    4 N10  C23  C24  C25
CONECT      C23    4 C22  H31  H32  H33
CONECT      C24    4 C22  H41  H42  H43
CONECT      C25    4 C22  H51  H52  H53
CONECT      N25    3 C5   H2   H3
CONECT      CL     1 C14
CONECT      H11    1 C3
CONECT      H1     1 N9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H41    1 C24
CONECT      H42    1 C24
CONECT      H43    1 C24
CONECT      H51    1 C25
CONECT      H52    1 C25
CONECT      H53    1 C25
CONECT      H2     1 N25
CONECT      H3     1 N25
END   
HET    PP2             38
HETNAM     PP2 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRI
HETNAM   2 PP2 MIDIN-4-YLAMINE
FORMUL      PP2    C15 H17 Cl1 N5 1+

RESIDUE   PP3     38
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    PP3             38
HETSYN     PP3 PYRIDOXYL-ALANINE-5-PHOSPHATE; VITAMIN B6 COMPLEXED WIT
HETSYN   2 PP3 H ALANINE
HETNAM     PP3 ALANYL-PYRIDOXAL-5'-PHOSPHATE
FORMUL      PP3    C11 H17 N2 O7 P1

RESIDUE   PP4     70
CONECT      OI     1 C12
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C12    3 OI   NV   H12
CONECT      C13    4 C8   C14 H131 H132
CONECT      C14    4 C13  NL   P    H14
CONECT      NV     3 C12  CAV  HNV
CONECT      CAV    4 NV   CV   CBV  HAV
CONECT      CV     3 CAV  OV   NL
CONECT      OV     1 CV
CONECT      CBV    4 CAV  CV1  CV2  HBV
CONECT      CV1    4 CBV HV11 HV12 HV13
CONECT      CV2    4 CBV HV21 HV22 HV23
CONECT      NL     3 C14  CV   HNL
CONECT      P      4 C14  O    OH   OP
CONECT      O      1 P
CONECT      OH     1 P
CONECT      CA     4 CB   C    OP   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 CA   OS   OE
CONECT      CS     4 OS   HS1  HS2  HS3
CONECT      OP     2 P    CA
CONECT      OS     2 C    CS
CONECT      OE     1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      HNV    1 NV
CONECT      HAV    1 CAV
CONECT      HBV    1 CBV
CONECT     HV11    1 CV1
CONECT     HV12    1 CV1
CONECT     HV13    1 CV1
CONECT     HV21    1 CV2
CONECT     HV22    1 CV2
CONECT     HV23    1 CV2
CONECT      HNL    1 NL
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
END   
HET    PP4             70
HETNAM     PP4 METHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)
HETNAM   2 PP4 ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE
FORMUL      PP4    C28 H32 N2 O7 P1 1-

RESIDUE   PP5     70
CONECT      OI     1 C12
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C1   C12 H111 H112
CONECT      C12    3 OI   C11  NV
CONECT      C14    4 NL   P   H141 H142
CONECT      NV     3 C12  CAV  HNV
CONECT      CAV    4 NV   CV   CBV  HAV
CONECT      CV     3 CAV  OV   NL
CONECT      OV     1 CV
CONECT      CBV    4 CAV  CV1  CV2  HBV
CONECT      CV1    4 CBV HV11 HV12 HV13
CONECT      CV2    4 CBV HV21 HV22 HV23
CONECT      NL     3 C14  CV   HNL
CONECT      P      4 C14  O    OH   OP
CONECT      O      1 P
CONECT      OH     1 P
CONECT      CA     4 CB   C    OP   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 CA   OS   OE
CONECT      CS     4 OS   HS1  HS2  HS3
CONECT      OP     2 P    CA
CONECT      OS     2 C    CS
CONECT      OE     1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HNV    1 NV
CONECT      HAV    1 CAV
CONECT      HBV    1 CBV
CONECT     HV11    1 CV1
CONECT     HV12    1 CV1
CONECT     HV13    1 CV1
CONECT     HV21    1 CV2
CONECT     HV22    1 CV2
CONECT     HV23    1 CV2
CONECT      HNL    1 NL
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
END   
HET    PP5             70
HETNAM     PP5 METHYL (2S)-[1-((N-(NAPHTHALENEACETYL))-L-VALYL)AMINOME
HETNAM   2 PP5 THYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE
FORMUL      PP5    C28 H32 N2 O7 P1 1-

RESIDUE   PP6     71
CONECT      OI     1 C12
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C1   C12 H111 H112
CONECT      C12    3 OI   C11  NV
CONECT      C13    4 C8   C14 H131 H132
CONECT      C14    4 C13  NL   P    H14
CONECT      NV     3 C12  CAV  HNV
CONECT      CAV    4 NV   CV   CBV  HAV
CONECT      CV     3 CAV  OV   NL
CONECT      OV     1 CV
CONECT      CBV    4 CAV  CV1  CV2  HBV
CONECT      CV1    4 CBV HV11 HV12 HV13
CONECT      CV2    4 CBV HV21 HV22 HV23
CONECT      NL     3 C14  CV   HNL
CONECT      P      4 C14  O    OH   OP
CONECT      O      1 P
CONECT      OH     1 P
CONECT      CA     4 CB   C    OP   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 CA   OS   OE
CONECT      CS     4 OS   HS1  HS2  HS3
CONECT      OP     2 P    CA
CONECT      OS     2 C    CS
CONECT      OE     1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      HNV    1 NV
CONECT      HAV    1 CAV
CONECT      HBV    1 CBV
CONECT     HV11    1 CV1
CONECT     HV12    1 CV1
CONECT     HV13    1 CV1
CONECT     HV21    1 CV2
CONECT     HV22    1 CV2
CONECT     HV23    1 CV2
CONECT      HNL    1 NL
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
END   
HET    PP6             71
HETNAM     PP6 METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1
HETNAM   2 PP6 -METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-
HETNAM   3 PP6 1-NAPHTHALENEACETAMIDE]
FORMUL      PP6    C29 H32 N2 O7 P1 1-

RESIDUE   PP7     91
CONECT      NV2    3 CV6  CV5  HV2
CONECT      CV1    4 CV2  CV5 HV11 HV12
CONECT      CV6    4 NV2  CV7  CR   HV6
CONECT      CV2    4 CV1  CV3  CV4 HCV2
CONECT      CV7    4 CV6  CV8  CV9 HCV7
CONECT      CV3    4 CV2 HV31 HV32 HV33
CONECT      CV8    4 CV7 HV81 HV82 HV83
CONECT      CV4    4 CV2 HV41 HV43 HV42
CONECT      CV9    4 CV7 HV91 HV92 HV93
CONECT      CV5    3 NV2  CV1  OV1
CONECT      CR     3 CV6  OV2  N1
CONECT      OV1    1 CV5
CONECT      OV2    1 CR
CONECT      N1     3 CR   C1   H1
CONECT      C1     4 N1   C2   C3   H1A
CONECT      C2     4 C1   C4  HC21 HC22
CONECT      C4     3 C2   O2   N2
CONECT      O2     1 C4
CONECT      N2     3 C4   CB   H2
CONECT      CB     4 N2   CG  HCB1 HCB2
CONECT      C3     3 C1   O1   NL
CONECT      O1     1 C3
CONECT      NL     3 C3   CAL  HL
CONECT      CAL    4 NL   CBL  P    HAL
CONECT      CBL    4 CAL  CGL HBL1 HBL2
CONECT      CGL    4 CBL  CL1  CL2  HGL
CONECT      CL1    4 CGL HL11 HL13 HL12
CONECT      CL2    4 CGL HL21 HL23 HL22
CONECT      P      4 CAL  O3   O4   O5
CONECT      O3     2 P    HO3
CONECT      O4     1 P
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C6   CT   HC5
CONECT      C6     4 C5   CE2 HC61 HC62
CONECT      C7     4 OT1  H7A  H7B  H7C
CONECT      CE2    3 C6   CZ   CD2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CD2    3 CE2  CG   HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG   HD1
CONECT      CG     3 CB   CD2  CD1
CONECT      CT     3 C5   OT1  OT2
CONECT      OT1    2 C7   CT
CONECT      OT2    1 CT
CONECT      HV2    1 NV2
CONECT     HV11    1 CV1
CONECT     HV12    1 CV1
CONECT      HV6    1 CV6
CONECT     HCV2    1 CV2
CONECT     HCV7    1 CV7
CONECT     HV31    1 CV3
CONECT     HV32    1 CV3
CONECT     HV33    1 CV3
CONECT     HV81    1 CV8
CONECT     HV82    1 CV8
CONECT     HV83    1 CV8
CONECT     HV41    1 CV4
CONECT     HV43    1 CV4
CONECT     HV42    1 CV4
CONECT     HV91    1 CV9
CONECT     HV92    1 CV9
CONECT     HV93    1 CV9
CONECT      H1     1 N1
CONECT      H1A    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      H2     1 N2
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HL     1 NL
CONECT      HAL    1 CAL
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT      HGL    1 CGL
CONECT     HL11    1 CL1
CONECT     HL13    1 CL1
CONECT     HL12    1 CL1
CONECT     HL21    1 CL2
CONECT     HL23    1 CL2
CONECT     HL22    1 CL2
xxCONECT      HO3    1 O3
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H7C    1 C7
CONECT      HZ     1 CZ
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
END   
HET    PP7             91
HETNAM     PP7 METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)
HETNAM   2 PP7 VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYL
HETNAM   3 PP7 OXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE
FORMUL      PP7    C30 H47 N4 O9 P1

RESIDUE   PP8     90
CONECT      NV2    3 CV6  CV5 HNV2
CONECT      CV1    4 CV2  CV5 HV11 HV12
CONECT      CV6    4 NV2  CV7  CR   HV6
CONECT      CV2    4 CV1  CV3  CV4  HV2
CONECT      CV7    4 CV6  CV8  CV9  HV7
CONECT      CV3    4 CV2 HV31 HV32 HV33
CONECT      CV8    4 CV7 HV81 HV82 HV83
CONECT      CV4    4 CV2 HV41 HV42 HV43
CONECT      CV9    4 CV7 HV91 HV92 HV93
CONECT      CV5    3 NV2  CV1  OV1
CONECT      CR     3 CV6  OV2  N1
CONECT      OV1    1 CV5
CONECT      OV2    1 CR
CONECT      N1     3 CR   C1   HN1
CONECT      C1     4 N1   C2   C3   H1
CONECT      C2     4 C1   C4   H21  H22
CONECT      C4     3 C2   O2   N2
CONECT      O2     1 C4
CONECT      N2     3 C4  HN21 HN22
CONECT      C3     3 C1   O1   NL
CONECT      O1     1 C3
CONECT      NL     3 C3   CAL  HNL
CONECT      CAL    4 NL   CBL  P    HAL
CONECT      CBL    4 CAL  CGL HBL1 HBL2
CONECT      CGL    4 CBL  CL1  CL2  HGL
CONECT      CL1    4 CGL HL11 HL12 HL13
CONECT      CL2    4 CGL HL21 HL22 HL23
CONECT      P      4 CAL  O3   O4   O5
CONECT      O3     1 P
CONECT      O4     2 P    HO4
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C6   CT   H5
CONECT      C6     4 C5   CE2  H61  H62
CONECT      C7     4 OT1  H71  H72  H73
CONECT      CE2    3 C6   CZ   CD2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CD2    3 CE2  CG   HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG   HD1
CONECT      CG     3 CD2  CD1  HG
CONECT      CT     3 C5   OT1  OT2
CONECT      OT1    2 C7   CT
CONECT      OT2    1 CT
CONECT     HNV2    1 NV2
CONECT     HV11    1 CV1
CONECT     HV12    1 CV1
CONECT      HV6    1 CV6
CONECT      HV2    1 CV2
CONECT      HV7    1 CV7
CONECT     HV31    1 CV3
CONECT     HV32    1 CV3
CONECT     HV33    1 CV3
CONECT     HV81    1 CV8
CONECT     HV82    1 CV8
CONECT     HV83    1 CV8
CONECT     HV41    1 CV4
CONECT     HV42    1 CV4
CONECT     HV43    1 CV4
CONECT     HV91    1 CV9
CONECT     HV92    1 CV9
CONECT     HV93    1 CV9
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HNL    1 NL
CONECT      HAL    1 CAL
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT      HGL    1 CGL
CONECT     HL11    1 CL1
CONECT     HL12    1 CL1
CONECT     HL13    1 CL1
CONECT     HL21    1 CL2
CONECT     HL22    1 CL2
CONECT     HL23    1 CL2
xxCONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HZ     1 CZ
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HG     1 CG
END   
HET    PP8             90
HETNAM     PP8 2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)-
HETNAM   2 PP8 AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROP
HETNAM   3 PP8 ANOIC ACID METHYLESTER
FORMUL      PP8    C29 H47 N4 O9 P1

RESIDUE   PP9     76
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 C1A  C4A  HNA
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     2 C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 C1C  C4C  HNC
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     2 C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HNA    1 NA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HNC    1 NC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    PP9             76
HETNAM     PP9 PROTOPORPHYRIN IX
FORMUL      PP9    C34 H34 N4 O4

RESIDUE   PPB     59
CONECT      C3     4 C4   C2   H31  H32
CONECT      C4     3 C3   C16  C24
CONECT      N1     3 C2   C8   HN1
CONECT      B1     3 C2   O2   O1
CONECT      C2     4 C3   N1   B1   H2
CONECT      O2     2 B1   HO2
CONECT      O1     2 B1   HO1
CONECT      N5     3 C7   C11  C12
CONECT      C7     4 N5   C8   C9   H7
CONECT      C8     3 N1   C7   O3
CONECT      O3     1 C8
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N5   C10 H111 H112
CONECT      C12    3 N5   O4   C14
CONECT      O4     1 C12
CONECT      C14    4 C12  C13  N6   H14
CONECT      C16    3 C4   C23  H16
CONECT      C23    3 C16  C5   C6
CONECT      C24    3 C4   C25  H24
CONECT      C25    3 C24  C5   H25
CONECT      C5     3 C23  C25  H5
CONECT      C6     2 C23  N2
CONECT      N2     1 C6
CONECT      C13    4 C14  C21 H131 H132
CONECT      N6     3 C14 HN61 HN62
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  C22
CONECT      C22    3 C17  C21  H22
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H5     1 C5
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
END   
HET    PPB             59
HETSYN     PPB (D)PHE-PRO-BOROPHE(M-CN)
HETNAM     PPB 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBON
HETNAM   2 PPB YL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID
FORMUL      PPB    C23 H27 B1 N4 O4

RESIDUE   PPC     37
CONECT      C1     4 C2   O1   O4   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   PA
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      P      4 O1P  O2P  O3P  O5
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      PA     4 O1   O1A  O2A  C3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      PB     4 O1B  O2B  O3B  C3A
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB  HO3B
CONECT      C3A    4 PA   PB  H3A1 H3A2
CONECT      O5     2 C5   P
CONECT      O4     2 C1   C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
xxCONECT     HO3B    1 O3B
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
END   
HET    PPC             37
HETNAM     PPC 5-PHOSPHORIBOSYL-1-(BETA-METHYLENE) PYROPHOSPHATE
FORMUL      PPC    C6 H15 O13 P3

RESIDUE   PPD     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HOD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOD    1 OD2
CONECT      HXT    1 OXT
END   
HET    PPD             41
HETSYN     PPD PYRIDOXYL-ASPARTIC ACID-5-MONOPHOSPHATE
HETNAM     PPD 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y
HETNAM   2 PPD LMETHYLENE)-AMINO]-SUCCINIC ACID
FORMUL      PPD    C12 H17 N2 O9 P1

RESIDUE   PPE     45
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   NA  H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      NA     3 C4A  CAA  HNA
CONECT      CAA    4 NA   CBA  CA   HAA
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    4 CBA  CDA HGA1 HGA2
CONECT      CDA    3 CGA  OE1  OE2
CONECT      OE1    1 CDA
CONECT      OE2    2 CDA HOE2
CONECT      CA     3 CAA  OA   OXT
CONECT      OA     1 CA
CONECT      OXT    2 CA   HXT
CONECT      HN1    1 N1
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HNA    1 NA
CONECT      HAA    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HGA1    1 CGA
CONECT     HGA2    1 CGA
xxCONECT     HOE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    PPE             45
HETSYN     PPE PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE
HETNAM     PPE 4-[(1,3-DICARBOXY-PROPYLAMINO)-METHYL]-3-HYDROXY-2-METH
HETNAM   2 PPE YL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM
FORMUL      PPE    C13 H20 N2 O9 P1 1+

RESIDUE   PPF     10
CONECT      C1     3 O4   O5   P1
CONECT      O1     2 P1   HO1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O4     2 C1   HO4
CONECT      O5     1 C1
CONECT      P1     4 C1   O1   O2   O3
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    PPF             10
HETNAM     PPF PHOSPHONOFORMIC ACID
FORMUL      PPF    C1 H3 O5 P1

RESIDUE   PPG     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N4A    3 C4A  CAI  HN4
CONECT      CAI    4 N4A  CBC  CBI  HAI
CONECT      CBC    3 CAI  O2B  O3B
CONECT      O2B    1 CBC
CONECT      O3B    2 CBC HOB3
CONECT      CBI    3 CAI  CGI  HBI
CONECT      CGI    3 CBI  OET  HGI
CONECT      OET    2 CGI  CEI
CONECT      CEI    4 OET  CFI HEI1 HEI2
CONECT      CFI    4 CEI  NI  HFI1 HFI2
CONECT      NI     3 CFI HNI1 HNI2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN4    1 N4A
CONECT      HAI    1 CAI
xxCONECT     HOB3    1 O3B
CONECT      HBI    1 CBI
CONECT      HGI    1 CGI
CONECT     HEI1    1 CEI
CONECT     HEI2    1 CEI
CONECT     HFI1    1 CFI
CONECT     HFI2    1 CFI
CONECT     HNI1    1 NI
CONECT     HNI2    1 NI
END   
HET    PPG             48
HETNAM     PPG 4-(2-AMINO-ETHOXY)-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX
HETNAM   2 PPG YMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUT-3-ENOIC ACID
FORMUL      PPG    C14 H22 N3 O8 P1

RESIDUE   PPH     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    P    CB   HA
CONECT      P      4 CA   O1P  O2P  H
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      H      1 P
xxCONECT     HOP2    1 O2P
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    PPH             24
HETNAM     PPH PHENYLALANINE PHOSPHINIC ACID
FORMUL      PPH    C8 H12 N1 O2 P1

RESIDUE   PPI     11
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO2    1 O2
END   
HET    PPI             11
HETNAM     PPI PROPANOIC ACID
FORMUL      PPI    C3 H6 O2

RESIDUE   PPJ     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C6     3 N1   C5   HC6
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   N    H4A
CONECT      C5     3 C6   C4   C5A
CONECT      N      2 C4A  CA
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    2 P    HO2
CONECT      OP2    1 P
CONECT      OP3    2 P    HO1
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HCB  HB1
CONECT      C      3 CA   O    OXT
CONECT      CG     4 CB   CD   OGL  HCG
CONECT      CD     4 CG   HC1  HC2  HC3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OGL    2 CG   HGL
CONECT      HC6    1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      HA     1 CA
CONECT      HCB    1 CB
CONECT      HB1    1 CB
CONECT      HCG    1 CG
CONECT      HC1    1 CD
CONECT      HC2    1 CD
CONECT      HC3    1 CD
CONECT      HXT    1 OXT
CONECT      HGL    1 OGL
xxCONECT      HO1    1 OP3
xxCONECT      HO2    1 OP1
END   
HET    PPJ             43
HETNAM     PPJ N-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]P
HETNAM   2 PPJ YRIDIN-4-YL}METHYL)NORVALINE
FORMUL      PPJ    C13 H19 N2 O8 P1

RESIDUE   PPK     19
CONECT      O1G    2 PG   H1G
CONECT      PG     4 O1G  O2G  O3G  N3B
CONECT      O2G    2 PG   H2G
CONECT      O3G    1 PG
CONECT      N3B    3 PG   PB   H3B
CONECT      PB     4 N3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O4A
CONECT      O1A    2 PA   H1A
CONECT      O2A    2 PA   H2A
CONECT      O4A    1 PA
xxCONECT      H1G    1 O1G
xxCONECT      H2G    1 O2G
CONECT      H3B    1 N3B
xxCONECT      H1B    1 O1B
xxCONECT      H1A    1 O1A
xxCONECT      H2A    1 O2A
END   
HET    PPK             19
HETNAM     PPK (DIPHOSPHONO)AMINOPHOSPHONIC ACID
FORMUL      PPK    H6 N1 O9 P3

RESIDUE   PPL     33
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   C    H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C      3 C2   O    N
CONECT      O      1 C
CONECT      N      3 C    C1'  HN
CONECT      C1'    4 N    C2'  C3'  C4'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      C4'    4 C1' H4'1 H4'2 H4'3
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN     1 N
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
END   
HET    PPL             33
HETNAM     PPL PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE
FORMUL      PPL    C10 H20 N2 O1

RESIDUE   PPM     10
CONECT      CM     4 P    HM1  HM2  HM3
CONECT      P      4 CM   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PPM             10
HETNAM     PPM PHOSPHONOMETHYL GROUP
FORMUL      PPM    C1 H5 O3 P1

RESIDUE   PPN     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  N1
CONECT      N1     3 CZ   O1   O2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    PPN             25
HETNAM     PPN PARA-NITROPHENYLALANINE
FORMUL      PPN    C9 H10 N2 O4

RESIDUE   PPO     14
CONECT      O6     2 C6   HO6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   N8
CONECT      N8     2 N7   C9
CONECT      C9     4 N8   C4  HC91 HC92
CONECT      C4     3 C5   C9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C6   C2
CONECT      HO6    1 O6
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HC2    1 C2
END   
HET    PPO             14
HETNAM     PPO 3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL
FORMUL      PPO    C5 H4 N4 O1

RESIDUE   PPP     23
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    PPP             23
HETNAM     PPP 3-PHENYL-1,2-PROPANDIOL
FORMUL      PPP    C9 H12 O2

RESIDUE   PPQ     23
CONECT      NP     3 CAP HNP1 HNP2
CONECT      CAP    4 NP   CBP  CP   HAP
CONECT      CBP    4 CAP  CGP HBP1 HBP2
CONECT      CGP    4 CBP  PDP HGP1 HGP2
CONECT      PDP    4 CGP  CEP  OEA  OEB
CONECT      CEP    4 PDP HEP1 HEP2 HEP3
CONECT      OEA    1 PDP
CONECT      OEB    2 PDP  HEB
CONECT      CP     3 CAP  OP   OTP
CONECT      OP     1 CP
CONECT      OTP    2 CP   HTP
CONECT     HNP1    1 NP
CONECT     HNP2    1 NP
CONECT      HAP    1 CAP
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HGP1    1 CGP
CONECT     HGP2    1 CGP
CONECT     HEP1    1 CEP
CONECT     HEP2    1 CEP
CONECT     HEP3    1 CEP
xxCONECT      HEB    1 OEB
CONECT      HTP    1 OTP
END   
HET    PPQ             23
HETSYN     PPQ 2-AMINO-4-(HYDROXYMETHYL-PHOSPHINYL)BUTANOIC ACID
HETNAM     PPQ PHOSPHINOTHRICIN
FORMUL      PPQ    C5 H12 N1 O4 P1

RESIDUE   PPR     15
CONECT      C1     3 O1   O2'  C2
CONECT      O1     1 C1
CONECT      O2'    2 C1  H2'O
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   P    H31  H32
CONECT      O2     1 C2
CONECT      P      4 C3   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT     H2'O    1 O2'
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    PPR             15
HETNAM     PPR PHOSPHONOPYRUVATE
FORMUL      PPR    C3 H5 O6 P1

RESIDUE   PPS     46
CONECT      S2     4 OS1  OS2  OS3  O6P
CONECT      OS1    2 S2   HO1
CONECT      OS2    1 S2
CONECT      OS3    1 S2
CONECT      O6P    2 S2   P2
CONECT      P2     4 O6P  O4P  O5P  O5'
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HO5P
CONECT      O5'    2 P2   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  P1
CONECT      P1     4 O3'  O1P  O2P  O3P
CONECT      O1P    2 P1  HO1P
CONECT      O2P    2 P1  HO2P
CONECT      O3P    1 P1
CONECT      HO1    1 OS1
xxCONECT     HO5P    1 O5P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
END   
HET    PPS             46
HETNAM     PPS 3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE
FORMUL      PPS    C10 H15 N5 O13 P2 S1

RESIDUE   PPT     24
CONECT      CA     4 C    CB   HA1  HA2
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    1 C
CONECT      OT2    2 C    HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CH
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO2    1 OT2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
END   
HET    PPT             24
HETNAM     PPT 3-(P-TOLYL)PROPIONIC ACID
FORMUL      PPT    C10 H12 O2

RESIDUE   PPU     68
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N3'
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OC
CONECT      OC     2 CZ   CM
CONECT      CM     4 OC   HM1  HM2  HM3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C    C3' HN'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C9   C10
CONECT      C9     4 N6   H91  H92  H93
CONECT      C10    4 N6  H101 H102 H103
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C2   C4
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HN'3    1 N3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H2     1 C2
END   
HET    PPU             68
HETNAM     PPU PUROMYCIN-5'-MONOPHOSPHATE
FORMUL      PPU    C22 H30 N7 O8 P1

RESIDUE   PPV     13
CONECT      O11    2 P1   H11
CONECT      P1     4 O11  O21  O31  OPP
CONECT      O21    2 P1   H21
CONECT      O31    1 P1
CONECT      OPP    2 P1   P2
CONECT      P2     4 OPP  O12  O22  O32
CONECT      O12    2 P2   H12
CONECT      O22    1 P2
CONECT      O32    2 P2   H32
xxCONECT      H11    1 O11
xxCONECT      H21    1 O21
xxCONECT      H12    1 O12
xxCONECT      H32    1 O32
END   
HET    PPV             13
HETNAM     PPV PYROPHOSPHATE
FORMUL      PPV    H4 O7 P2

RESIDUE   PPW     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   N8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   C7
CONECT      N8     2 N9   C7
CONECT      C7     3 C5   N8   H7
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    PPW             37
HETNAM     PPW 7-DEAZA-8-AZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      PPW    C10 H14 N5 O7 P1

RESIDUE   PPX     55
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   C10  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 C4   C8   H6
CONECT      C7     3 C5   C9   H7
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C7   C8   H9
CONECT      C10    3 C2   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  C14
CONECT      C13    4 N12  C16 H131 H132
CONECT      C14    4 N12  C15  C17  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C13  C15 H161 H162
CONECT      C17    3 C14  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H19
CONECT      C20    4 N19  C30 H201 H202
CONECT      C30    4 C20  N27 H301 H302
CONECT      N27    3 C30  C21  H27
CONECT      C21    3 N27  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H27    1 N27
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    PPX             55
HETNAM     PPX [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]
HETNAM   2 PPX -AMINE
FORMUL      PPX    C21 H27 N5 O2

RESIDUE   PPY     20
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    PPY             20
HETNAM     PPY 3-PHENYLPYRUVIC ACID
FORMUL      PPY    C9 H8 O3

RESIDUE   PPZ     28
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   C13  N9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  N9   H10
CONECT      N9     3 C4   C8   C10
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C61  H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C4   C2
CONECT      C61    4 N6   C7   H61  H62
CONECT      C7     4 C61  O8   H71  H72
CONECT      O8     2 C7   H8
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H6     1 N6
CONECT      H2     1 C2
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 O8
END   
HET    PPZ             28
HETNAM     PPZ 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL
FORMUL      PPZ    C11 H11 N5 O1

RESIDUE   PQ0     18
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      C7     3 C5   C10  C8
CONECT      C10    2 C7   N11
CONECT      N11    1 C10
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C4   C8   HN9
CONECT      N2     3 C2  HN21 HN22
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    PQ0             18
HETSYN     PQ0 7-DEAZA-7-CYANO-GUANINE
HETNAM     PQ0 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5
HETNAM   2 PQ0 -CARBONITRILE
FORMUL      PQ0    C7 H5 N5 O1

RESIDUE   PQ1     44
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 N9   C7   H8
CONECT      C10    4 C7   N11 H101 H102
CONECT      N11    3 C10 H111 H112
CONECT      C2'    4 C1'  O2'  C3'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
END   
HET    PQ1             44
HETNAM     PQ1 PHOSPHORIC ACID MONO-[5-(2-AMINO-5-AMINOMETHYL-4-OXO-3,
HETNAM   2 PQ1 5-DIHYDRO-4H-PYRIDO[2,3-D]PYRIMIDIN-8-YL)-3,4-DIHYDROXY
HETNAM   3 PQ1 -TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
FORMUL      PQ1    C12 H18 N5 O8 P1

RESIDUE   PQ9    109
CONECT      C1     3 O1   C2   C10
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   H61  H62  H63
CONECT      C9     4 C10  H91  H92  H93
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C2   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C40
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  C45
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43 H451 H452 H453
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    PQ9            109
HETNAM     PQ9 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-HEPTAMETH
HETNAM   2 PQ9 YLOCTACOSA-2,6,10,14,18,22,26-HEPTAENYL]-2,3-DIMETHYLBE
HETNAM   3 PQ9 NZO-1,4-QUINONE
FORMUL      PQ9    C43 H64 O2

RESIDUE   PQA     49
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   C3   N6
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   N6
CONECT      N6     3 C2   N5   C7
CONECT      C7     3 N6   C8   C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   F11  C12
CONECT      F11    1 C10
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C7   C12  H13
CONECT      C14    3 C3   O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C28
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  O21  C28
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23  C27  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  H25
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 C22  C26 H271 H272
CONECT      C28    3 C16  C20  H28
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
END   
HET    PQA             49
HETNAM     PQA [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERID
HETNAM   2 PQA IN-4-YLOXY)PHENYL]METHANONE
FORMUL      PQA    C21 H21 F1 N4 O2

RESIDUE   PQB     45
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   C3   N6
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   N6
CONECT      N6     3 C2   N5   C7
CONECT      C7     3 N6   C8   C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   F11  C12
CONECT      F11    1 C10
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C7   C12  H13
CONECT      C14    3 C3   O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C28
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  O21  C28
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22  O25  C26  H23
CONECT      O25    2 C23  H25
CONECT      C26    4 C23  O27 H261 H262
CONECT      O27    2 C26  H27
CONECT      C28    3 C16  C20  H28
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 O27
CONECT      H28    1 C28
END   
HET    PQB             45
HETNAM     PQB [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2
HETNAM   2 PQB ,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE
FORMUL      PQB    C19 H18 F1 N3 O4

RESIDUE   PQE     97
CONECT      O47    2 C68 HO47
CONECT      C68    4 O47  C52 H681 H682
CONECT      C52    4 C68  O70 H521 H522
CONECT      O70    2 C52  C55
CONECT      C55    4 O70  C58 H551 H552
CONECT      C58    4 C55  O71 H581 H582
CONECT      O71    2 C58  C61
CONECT      C61    4 O71  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    4 C62  C66 H631 H632
CONECT      C66    4 C63  C67 H661 H662
CONECT      C67    4 C66  O72 H671 H672
CONECT      O72    2 C67  C65
CONECT      C65    4 O72  C64 H651 H652
CONECT      C64    4 C65  O73 H641 H642
CONECT      O73    2 C64  C60
CONECT      C60    4 O73  C59 H601 H602
CONECT      C59    4 C60  O74 H591 H592
CONECT      O74    2 C59  C57
CONECT      C57    4 O74  C56 H571 H572
CONECT      C56    4 C57  O75 H561 H562
CONECT      O75    2 C56  C54
CONECT      C54    4 O75  C53 H541 H542
CONECT      C53    4 C54  O76 H531 H532
CONECT      O76    2 C53  C51
CONECT      C51    4 O76  C50 H511 H512
CONECT      C50    4 C51  C49 H501 H502
CONECT      C49    4 C50  C48 H491 H492
CONECT      C48    4 C49  C47 H481 H482
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41 H401 H402 H403
CONECT     HO47    1 O47
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    PQE             97
HETSYN     PQE ANAPOE-C12E8
HETNAM     PQE 3,6,12,15,18,21,24-HEPTAOXAHEXATRIACONTAN-1-OL
FORMUL      PQE    C29 H60 O8

RESIDUE   PQN     79
CONECT      C1     3 O1   C2   C10
CONECT      O1     1 C1
CONECT      C2     3 C1   C2M  C3
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    PQN             79
HETSYN     PQN VITAMIN K1; 2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE
HETNAM     PQN PHYLLOQUINONE
FORMUL      PQN    C31 H46 O2

RESIDUE   PQQ     30
CONECT      N1     3 C2   C1A  HN1
CONECT      C2     3 N1   C2X  C3
CONECT      C2X    3 C2   O2A  O2B
CONECT      O2A    1 C2X
CONECT      O2B    2 C2X HOB2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C3   C1A  C4
CONECT      C1A    3 N1   C3A  C9A
CONECT      C4     3 C3A  O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   O5   C6A
CONECT      O5     1 C5
CONECT      C6A    3 C5   N6   C9A
CONECT      N6     2 C6A  C7
CONECT      C7     3 N6   C7X  C8
CONECT      C7X    3 C7   O7A  O7B
CONECT      O7A    1 C7X
CONECT      O7B    2 C7X HOB7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C9X  C9A
CONECT      C9X    3 C9   O9A  O9B
CONECT      O9A    1 C9X
CONECT      O9B    2 C9X HOB9
CONECT      C9A    3 C1A  C6A  C9
CONECT      HN1    1 N1
xxCONECT     HOB2    1 O2B
CONECT      H3     1 C3
xxCONECT     HOB7    1 O7B
CONECT      H8     1 C8
xxCONECT     HOB9    1 O9B
END   
HET    PQQ             30
HETNAM     PQQ PYRROLOQUINOLINE QUINONE
FORMUL      PQQ    C14 H6 N2 O8

RESIDUE    PR      1
END   
HET    PR               1
HETNAM     PR  PRASEODYMIUM ION
FORMUL      PR     Pr1 3+

RESIDUE   PR0     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   OXT  CM   HC
CONECT      OXT    2 C    HOR
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HOR    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    PR0             27
HETNAM     PR0 3(S)-AMINO-4-PHENYL-BUTAN-2(R)-OL
FORMUL      PR0    C10 H15 N1 O1

RESIDUE   PR1     49
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   O44
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   C10
CONECT      C10    3 C6   N11  N12
CONECT      N11    2 C10 H111
CONECT      N12    3 C10 H121 H122
CONECT      C13    4 C4   N28 H131 H132
CONECT      O44    2 C3  H441
CONECT      C16    3 C17  C21  S27
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  N20 H191
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  C25
CONECT      C25    3 C21  C26 H251
CONECT      C26    3 C25  S27  S38
CONECT      S27    2 C16  C26
CONECT      N28    3 C13  C29  C32
CONECT      C29    3 N28  C30  O41
CONECT      C30    4 C29  C31  N37 H301
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 N28  C31 H321 H322
CONECT      N37    3 C30  S38 H371
CONECT      S38    4 C26  N37  O39  O40
CONECT      O39    1 S38
CONECT      O40    1 S38
CONECT      O41    1 C29
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT     H111    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H441    1 O44
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H371    1 N37
END   
HET    PR1             49
HETSYN     PR1 RPR131247
HETNAM     PR1 4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]PYRIDINE-2-SULFONYLA
HETNAM   2 PR1 MINO)-PYRROLIDIN-1-YLMETHYL]-BENZAMIDINE
FORMUL      PR1    C19 H19 N5 O4 S2

RESIDUE   PR2     46
CONECT      C16    3 C17  C21  S27
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  N20 H191
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  C25
CONECT      C25    3 C21  C26 H251
CONECT      C26    3 C25  S27  S38
CONECT      S27    2 C16  C26
CONECT      N28    3 C29  C32  C1
CONECT      C29    3 N28  C30  O41
CONECT      C30    4 C29  C31  N37 H301
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 N28  C31 H321 H322
CONECT      N37    3 C30  S38 H371
CONECT      S38    4 C26  N37  O39  O40
CONECT      O39    1 S38
CONECT      O40    1 S38
CONECT      O41    1 C29
CONECT      C1     4 N28  C28  H11  H12
CONECT      C5     3 C2   C6   N29
CONECT      C2     3 C5   C3   C27
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   N5   H41
CONECT      N5     2 C4   C6
CONECT      C6     3 C5   N5   H61
CONECT      C27    3 C2   C28 H271
CONECT      C28    3 C1   C27  N29
CONECT      N29    3 C5   C28  H29
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H371    1 N37
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT     H271    1 C27
CONECT      H29    1 N29
END   
HET    PR2             46
HETSYN     PR2 RPR208707
HETNAM     PR2 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRR
HETNAM   2 PR2 OLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE
FORMUL      PR2    C19 H17 N5 O3 S2

RESIDUE   PR3     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     4 SD   CZ   HE2  HE3
CONECT      CZ     4 CE   CH   HZ2  HZ3
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
END   
HET    PR3             23
HETNAM     PR3 S,S-PROPYLTHIOCYSTEINE
FORMUL      PR3    C6 H13 N1 O1 S2

RESIDUE   PR5     35
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C4   C2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H3     1 C2
xxCONECT     HOP3    1 OP3
END   
HET    PR5             35
HETNAM     PR5 PURINE RIBOSIDE-5'-MONOPHOSPHATE
FORMUL      PR5    C10 H13 N4 O7 P1

RESIDUE   PRA     24
CONECT      C1     4 C2   N    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N      4 C1   HN1  HN2  HN3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    PRA             24
HETNAM     PRA 3-PHENYLPROPYLAMINE
FORMUL      PRA    C9 H14 N1 1+

RESIDUE   PRB     59
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   O4   C5   C10
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   C20
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   O9   C10  C11
CONECT      O9     2 C9   HO9
CONECT      C10    4 C1   C4   C9   H10
CONECT      C11    4 C9   C12  C18  H11
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  C14  C15  OA1
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C13  C14  C16  C17
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    4 C11 H181 H182 H183
CONECT      C19    4 C2  H191 H192 H193
CONECT      C20    4 C6   O20 H201 H202
CONECT      O20    2 C20 HO20
CONECT      OA1    2 C13  CA1
CONECT      CA1    3 OA1  OA2  CA2
CONECT      OA2    1 CA1
CONECT      CA2    4 CA1 HA21 HA22 HA23
CONECT      H1     1 C1
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HO20    1 O20
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA23    1 CA2
END   
HET    PRB             59
HETNAM     PRB 13-ACETYLPHORBOL
FORMUL      PRB    C22 H30 O7

RESIDUE   PRC     47
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   HC4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C5   N8   C12
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  N13
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12 H11C
CONECT      C12    3 C7   C11 H12C
CONECT      N13    3 C9   C14 H13N
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16 H15C
CONECT      C16    3 C15  C17  N21
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C14  C18  C20
CONECT      C20    4 C19 H201 H202 H203
CONECT      N21    3 C16  C22 H21N
CONECT      C22    3 N21  C23  O29
CONECT      C23    3 C22  C25  C29
CONECT      C25    3 C23  C26 H25C
CONECT      C26    3 C25  C27 H26C
CONECT      C27    3 C26  N28 H27C
CONECT      N28    2 C27  C29
CONECT      C29    3 C23  N28 H29C
CONECT      O29    1 C22
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT     H11C    1 C11
CONECT     H12C    1 C12
CONECT     H13N    1 N13
CONECT     H15C    1 C15
CONECT     H17C    1 C17
CONECT     H18C    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H21N    1 N21
CONECT     H25C    1 C25
CONECT     H26C    1 C26
CONECT     H27C    1 C27
CONECT     H29C    1 C29
END   
HET    PRC             47
HETNAM     PRC N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHE
HETNAM   2 PRC NYL]-3-PYRIDINECARBOXAMIDE
FORMUL      PRC    C22 H18 N6 O1

RESIDUE   PRD     45
CONECT      C4A    3 C8A  C5B  C4B
CONECT      C8A    3 C4A  N1'  N8'
CONECT      N1'    2 C8A  C2B
CONECT      N8'    2 C8A  C7B
CONECT      C7B    3 N8'  C6B  H7'
CONECT      C6B    3 C7B  N6'  C5B
CONECT      N6'    3 C6B  C61  C7'
CONECT      C61    4 N6' HC61 HC62 HC63
CONECT      C5B    3 C4A  C6B  H5'
CONECT      C4B    3 C4A  N4'  N3'
CONECT      N4'    3 C4B HN41 HN42
CONECT      N3'    2 C4B  C2B
CONECT      C2B    3 N1'  N3'  N2'
CONECT      N2'    3 C2B HN21 HN22
CONECT      C7'    4 N6'  C1' HC71 HC72
CONECT      C1'    3 C7'  C2'  C6'
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5' HC6'
CONECT      O2'    2 C2'  C21
CONECT      C21    4 O2' HC21 HC22 HC23
CONECT      O5'    2 C5'  C51
CONECT      C51    4 O5' HC51 HC52 HC53
CONECT      H7'    1 C7B
CONECT     HC61    1 C61
CONECT     HC62    1 C61
CONECT     HC63    1 C61
CONECT      H5'    1 C5B
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HC71    1 C7'
CONECT     HC72    1 C7'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC6'    1 C6'
CONECT     HC21    1 C21
CONECT     HC22    1 C21
CONECT     HC23    1 C21
CONECT     HC51    1 C51
CONECT     HC52    1 C51
CONECT     HC53    1 C51
END   
HET    PRD             45
HETNAM     PRD N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMI
HETNAM   2 PRD DINE-2,4,6-TRIAMINE
FORMUL      PRD    C17 H20 N6 O2

RESIDUE   PRE     26
CONECT      C1     4 C2   C6   C7   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7  HO72
CONECT      C8     4 C1   C1'  H81  H82
CONECT      C1'    3 C8   O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    3 C1'  O'L  O'M
CONECT      O'L    1 C2'
CONECT      O'M    2 C2' HO2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO72    1 O72
CONECT      H81    1 C8
CONECT      H82    1 C8
xxCONECT     HO2'    1 O'M
END   
HET    PRE             26
HETNAM     PRE PREPHENIC ACID
FORMUL      PRE    C10 H10 O6

RESIDUE   PRF     22
CONECT      N1     3 C2   C6   H91
CONECT      C2     3 N1   N3   N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      C7     3 C5   C10  C8
CONECT      C10    4 C7   N11 H101 H102
CONECT      N11    3 C10 H111 H112
CONECT      C8     3 C7   N9   H81
CONECT      N9     3 C4   C8  HN91
CONECT      N2     3 C2  HN21 HN22
CONECT      H91    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H81    1 C8
CONECT     HN91    1 N9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    PRF             22
HETNAM     PRF 7-DEAZA-7-AMINOMETHYL-GUANINE
FORMUL      PRF    C7 H9 N5 O1

RESIDUE   PRH     34
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     4 N1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    PRH             34
HETNAM     PRH 6-HYDROXY-1,6-DIHYDRO PURINE NUCLEOSIDE
FORMUL      PRH    C10 H15 N4 O5 1+

RESIDUE   PRI     16
CONECT      CB     4 CG   CA  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      C      3 OT1  CA  HO'T
CONECT      OT1    1 C
CONECT      N      3 CD   CA   HN
CONECT      CD     4 CG   N   HCD1 HCD2
CONECT      CA     4 CB   C    N    HCA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HO'T    1 C
CONECT      HN     1 N
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HCA    1 CA
END   
HET    PRI             16
HETSYN     PRI PROLINOL
HETNAM     PRI PYRROLIDINE-2-CARBALDEHYDE
FORMUL      PRI    C5 H9 N1 O1

RESIDUE   PRL     27
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N15
CONECT      C4     3 C3   C11  H4
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   N16
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     3 C12  C13  H9
CONECT      N10    2 C11  C14
CONECT      C11    3 C4   N10  C13
CONECT      C12    3 C8   C9   C14
CONECT      C13    3 C1   C9   C11
CONECT      C14    3 C5   N10  C12
CONECT      N15    3 C3  HNF1 HNF2
CONECT      N16    3 C6  HNG1 HNG2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HNF1    1 N15
CONECT     HNF2    1 N15
CONECT     HNG1    1 N16
CONECT     HNG2    1 N16
END   
HET    PRL             27
HETNAM     PRL PROFLAVIN
FORMUL      PRL    C13 H11 N3

RESIDUE   PRM     65
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N36
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C18  N23  C30
CONECT      N23    3 C22  C24  C41
CONECT      C24    3 N23  C25  C26
CONECT      C25    3 C17  C24  C29
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C26  C28  N37
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C25  C28  H29
CONECT      C30    3 C22  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      N36    3 C20 H361 H362
CONECT      N37    3 C27 H371 H372
CONECT      C41    4 N23  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    4 C43  C44  C46  C47
CONECT      C44    4 N44  C45 H441 H442
CONECT      C45    4 C44 H451 H452 H453
CONECT      C46    4 N44 H461 H462 H463
CONECT      C47    4 N44  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT     H371    1 N37
CONECT     H372    1 N37
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    PRM             65
HETSYN     PRM PROPIDIUM
HETNAM     PRM 3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLP
HETNAM   2 PRM HENANTHRIDINIUM
FORMUL      PRM    C27 H34 N4 2+

RESIDUE   PRN     34
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   H6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    PRN             34
HETNAM     PRN PURINE 2'-DEOXYRIBO-5'-MONOPHOSPHATE
FORMUL      PRN    C10 H13 N4 O6 P1

RESIDUE   PRO     17
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N    CG   HD2  HD3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    PRO             17
HETNAM     PRO PROLINE
FORMUL      PRO    C5 H9 N1 O2

RESIDUE   PRP     35
CONECT      C1     4 C2   O1   O4   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   PA
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C1   C4
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    PRP             35
HETNAM     PRP ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID
FORMUL      PRP    C5 H13 O14 P3

RESIDUE   PRR     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    C5   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N1     3 C2   C9   C10
CONECT      C2     3 N1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C8   H4
CONECT      C5     4 CA   C8   H51  H52
CONECT      C8     3 C4   C5   C9
CONECT      C9     3 N1   C8   H9
CONECT      C10    4 N1  H101 H102 H103
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HXT    1 OXT
END   
HET    PRR             26
HETNAM     PRR 3-(METHYL-PYRIDINIUM)ALANINE
FORMUL      PRR    C9 H13 N2 O2 1+

RESIDUE   PRS     15
CONECT      N      3 CD   CA   H
CONECT      CD     4 N    SG   HD3  HD2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CD   CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    PRS             15
HETNAM     PRS THIOPROLINE
FORMUL      PRS    C4 H7 N1 O2 S1

RESIDUE   PRT     63
CONECT      O1G    1 PG
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O2G    1 PG
CONECT      O3G    1 PG
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H4
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H5
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6   HN6
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     3 C6   C2   C11
CONECT      C11    4 N1   C12  O14  H11
CONECT      C12    4 C11  O12  C13  H1
CONECT      O12    2 C12  H12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  H2
CONECT      O14    2 C11  C14
CONECT      C14    4 C13  O14  C15  H14
CONECT      C15    4 C14  O15 H151 H152
CONECT      O15    2 C15  P
CONECT      P      4 O15  O3P  O1P  O2P
CONECT      O3P    1 P
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H4     1 O3'
CONECT      H2'    1 C2'
CONECT      H5     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT      H3     1 C2
CONECT      H11    1 C11
CONECT      H1     1 C12
CONECT      H12    1 O12
CONECT      H13    1 C13
CONECT      H2     1 O13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    PRT             63
HETNAM     PRT PHOSPHORIBOSYL ATP
FORMUL      PRT    C15 H19 N5 O20 P4 6-

RESIDUE   PRX     46
CONECT      O2'    2 C2'  H2'
CONECT      C2'    4 O2'  C1'  C3'  H1
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    C1P
CONECT      C1P    4 O3P  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P H2P1 H2P2
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      H2'    1 O2'
CONECT      H1     1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2P    1 O2P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H8     1 C8
CONECT      H3     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    PRX             46
HETSYN     PRX ADENOSINE-5'-PROPYLPHOSPHATE
HETNAM     PRX ADENOSINE-5'-MONOPHOSPHATE-PROPYL ESTER
FORMUL      PRX    C13 H20 N5 O7 P1

RESIDUE   PRY     23
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   N6
CONECT      C3     3 C1   C7   HC3
CONECT      C4     4 C1   C9  HC41 HC42
CONECT      C5     3 C2   C8   HC5
CONECT      N6     3 C2  HN61 HN62
CONECT      C7     3 C3   C8   HC7
CONECT      C8     3 C5   C7   HC8
CONECT      C9     4 C4   C10 HC91 HC92
CONECT      C10    4 C9  H101 H102 H103
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    PRY             23
HETNAM     PRY 2-PROPYL-ANILINE
FORMUL      PRY    C9 H13 N1

RESIDUE   PRZ     26
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C21
CONECT      C3     3 C2   N4   O31
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C21    4 C2   C22 H212 H211
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C22 H233 H232 H231
CONECT      C24    4 C22 H243 H242 H241
CONECT      O31    2 C3   C31
CONECT      C31    4 O31 H313 H312 H311
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT      H22    1 C22
CONECT     H233    1 C23
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H313    1 C31
CONECT     H312    1 C31
CONECT     H311    1 C31
END   
HET    PRZ             26
HETNAM     PRZ 2-ISOBUTYL-3-METHOXYPYRAZINE
FORMUL      PRZ    C9 H14 N2 O1

RESIDUE   PS0     27
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   OS   CM   HC
CONECT      OS     2 C    HOS
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HOS    1 OS
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    PS0             27
HETNAM     PS0 3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL
FORMUL      PS0    C10 H15 N1 O1

RESIDUE   PS1     87
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O6
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   C3   N1   H3
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   H4
CONECT      N1     3 C2   H5   H6
CONECT      O6     2 P1   C4
CONECT      C4     4 O6   C5   H7   H8
CONECT      C5     4 C4   C6   O9   H9
CONECT      C6     4 C5   O7   H10  H11
CONECT      O7     2 C6   C7
CONECT      C7     3 O7   O8   C8
CONECT      O8     1 C7
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    4 C9   C11  H16  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  C13  H20  H21
CONECT      C13    4 C12  C14  H22  H23
CONECT      C14    4 C13  C15  H24  H25
CONECT      C15    4 C14  C16  H26  H27
CONECT      C16    4 C15  H28  H29  H30
CONECT      O9     2 C5   C17
CONECT      C17    3 O9   O10  C18
CONECT      O10    1 C17
CONECT      C18    4 C17  C19  H31  H32
CONECT      C19    4 C18  C20  H33  H34
CONECT      C20    4 C19  C21  H35  H36
CONECT      C21    4 C20  C22  H37  H38
CONECT      C22    4 C21  C23  H39  H40
CONECT      C23    4 C22  C24  H41  H42
CONECT      C24    4 C23  C25  H43  H44
CONECT      C25    4 C24  C26  H45  H46
CONECT      C26    4 C25  H47  H48  H49
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 O5
CONECT      H5     1 N1
CONECT      H6     1 N1
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C21
CONECT      H38    1 C21
CONECT      H39    1 C22
CONECT      H40    1 C22
CONECT      H41    1 C23
CONECT      H42    1 C23
CONECT      H43    1 C24
CONECT      H44    1 C24
CONECT      H45    1 C25
CONECT      H46    1 C25
CONECT      H47    1 C26
CONECT      H48    1 C26
CONECT      H49    1 C26
END   
HET    PS1             87
HETNAM     PS1 1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO-L-SERINE]
FORMUL      PS1    C26 H49 N1 O10 P1 1-

RESIDUE   PS2    130
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  BR2  C39  H40
CONECT      BR2    1 C40
CONECT      C39    4 C40  BR1  C38  H39
CONECT      BR1    1 C39
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     3 C5   O7   O6
CONECT      O7     1 C6
CONECT      O6     2 C6   HO6
CONECT      N5     3 C5  HN51 HN52
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PS2            130
HETSYN     PS2 DIBROMINATED PHOSPHATIDYLSERINE; 1-PALMITOYL-2-STEAROYL
HETSYN   2 PS2 (9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-L-SERINE](SODIUM S
HETSYN   3 PS2 ALT)
HETNAM     PS2 O-[{[(2R)-2-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-3-
HETNAM   2 PS2 (PALMITOYLOXY)PROPYL]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE
FORMUL      PS2    C40 H76 Br2 N1 O10 P1

RESIDUE   PS5      5
CONECT      S1     1 S2
CONECT      S2     2 S1   S3
CONECT      S3     2 S2   S4
CONECT      S4     2 S3   S5
CONECT      S5     1 S4
END   
HET    PS5              5
HETNAM     PS5 PENTASULFIDE-SULFUR
FORMUL      PS5    S5 2-

RESIDUE   PSA     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CH     4 CA   OH   CM   HC
CONECT      OH     2 CH   HH
CONECT      CM     4 CH   C    HM1  HM2
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HC     1 CH
CONECT      HH     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HXT    1 OXT
END   
HET    PSA             30
HETNAM     PSA 3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ACID
FORMUL      PSA    C11 H15 N1 O3

RESIDUE   PSB     57
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O5   C6
CONECT      O5     2 C4   HO5
CONECT      C6     3 C4   N7   C10
CONECT      N7     2 C6   N8
CONECT      N8     3 N7   N9   C12
CONECT      N9     2 N8   C10
CONECT      C10    3 C6   N9   N11
CONECT      N11    2 C2   C10
CONECT      C12    3 N8   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H20
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  S28
CONECT      S28    2 C27  C29
CONECT      C29    3 S28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  C35
CONECT      C35    4 C34  O36 H351 H352
CONECT      O36    2 C35  H36
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO5    1 O5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 O36
END   
HET    PSB             57
HETNAM     PSB 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-
HETNAM   2 PSB YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZ
HETNAM   3 PSB AMIDE
FORMUL      PSB    C25 H21 N7 O3 S1

RESIDUE   PSC    133
CONECT      P      4 O11  O12  O13  O14
CONECT      N      4 C05  C06  C07  C08
CONECT      C01    4 C02  O03 H011 H012
CONECT      C02    4 C01  C03  O01  H02
CONECT      C03    4 C02  O11 H031 H032
CONECT      C04    4 C05  O12 H041 H042
CONECT      C05    4 N    C04 H051 H052
CONECT      C06    4 N   H061 H062 H063
CONECT      C07    4 N   H071 H072 H073
CONECT      C08    4 N   H081 H082 H083
CONECT      O01    2 C02  C1
CONECT      O02    1 C1
CONECT      O03    2 C01  C19
CONECT      O04    1 C19
CONECT      O11    2 P    C03
CONECT      O12    2 P    C04
CONECT      O13    2 P    H13
CONECT      O14    1 P
CONECT      C1     3 O01  O02  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H1
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 O03  O04  C20
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT      H02    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H073    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
xxCONECT      H13    1 O13
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H1     1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    PSC            133
HETSYN     PSC PHOSPHATIDYLCHOLINE, 2-LINOLEOYL-1-PALMITOYL-SN-GYCEROL
HETSYN   2 PSC -3-PHOSPHOCHOLINE
HETNAM     PSC (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMIT
HETNAM   2 PSC OYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIE
HETNAM   3 PSC N-1-AMINIUM 4-OXIDE
FORMUL      PSC    C42 H81 N1 O8 P1 1+

RESIDUE   PSD     52
CONECT      CB     4 CG   CA  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      C      3 O    CA   N10
CONECT      O      1 C
CONECT      N      3 CD   CA   HN
CONECT      CD     4 CG   N   HCD1 HCD2
CONECT      CA     4 CB   C    N    HCA
CONECT      N10    3 C    P   HN01
CONECT      P      4 N10  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' HC'4
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2' HC'1
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   HC8
CONECT      C2'    4 C1'  O2'  C3' HC'2
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3' HC'3
CONECT      O3'    2 C3' HO'3
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT      HN     1 N
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HCA    1 CA
CONECT     HN01    1 N10
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HC'4    1 C4'
CONECT     HC'1    1 C1'
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC8    1 C8
CONECT     HC'2    1 C2'
CONECT     HO'2    1 O2'
CONECT     HC'3    1 C3'
CONECT     HO'3    1 O3'
END   
HET    PSD             52
HETNAM     PSD 5'-O-[N-(PROLYL)-SULFAMOYL]ADENOSINE
FORMUL      PSD    C15 H22 N7 O7 P1

RESIDUE   PSE     20
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   O1P  H31  H32
CONECT      O1P    2 C3   P
CONECT      O2P    1 P
CONECT      O3P    2 P    HO3
CONECT      O4P    2 P    HO4
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT      HO3    1 O3P
xxCONECT      HO4    1 O4P
END   
HET    PSE             20
HETNAM     PSE O-PHOSPHOETHANOLAMINE
FORMUL      PSE    C3 H10 N1 O5 P1

RESIDUE   PSF     64
CONECT      O2     2 P    C2
CONECT      O1     2 P    CB
CONECT      P      4 O2   O1   O4   O3
CONECT      O4     1 P
CONECT      O3     2 P    HO3
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     4 C2   O11  C4   H31
CONECT      O11    2 C3   C1
CONECT      O12    1 C1
CONECT      C1     3 O11  O12  C13
CONECT      C4     4 C3   O52  H41  H42
CONECT      C5     3 O51  O52  C6
CONECT      O51    1 C5
CONECT      O52    2 C4   C5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C13    4 C1   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 O1   CA   HB1  HB2
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    1 C
CONECT      OT2    2 C    HXT
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
xxCONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXT    1 OT2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    PSF             64
HETSYN     PSF PHOSPHATIDYLSERINE
HETNAM     PSF 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE
FORMUL      PSF    C18 H34 N1 O10 P1

RESIDUE   PSG     36
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  S1
CONECT      N1     3 C9   O11  O12
CONECT      O11    1 N1
CONECT      O12    1 N1
CONECT      S1     2 C12  C1
CONECT      C1     4 S1   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H62  H61
CONECT      O2     2 C2  H2O1
CONECT      O3     2 C3  H3O1
CONECT      O4     2 C4  H4O1
CONECT      O5     2 C1   C5
CONECT      O6     2 C6  H6O1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT     H2O1    1 O2
CONECT     H3O1    1 O3
CONECT     H4O1    1 O4
CONECT     H6O1    1 O6
END   
HET    PSG             36
HETNAM     PSG PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE
FORMUL      PSG    C12 H15 N1 O7 S1

RESIDUE   PSI     88
CONECT      CB1    4 C1  HB11 HB12 HB13
CONECT      C1     4 CB1  N4   C2   H1
CONECT      N4     3 C1  HN41 HN42
CONECT      C2     3 C1   O3   N12
CONECT      O3     1 C2
CONECT      N12    3 C2   CA1  H12
CONECT      CA1    4 N12  CB3  C15  HA1
CONECT      CB3    4 CA1 HB31 HB32 HB33
CONECT      C15    3 CA1  O16  N22
CONECT      O16    1 C15
CONECT      N22    3 C15  CA2  H22
CONECT      CA2    4 N22  CB2  C31  HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ3  HE1
CONECT      CE2    3 CD2  CZ3  HE2
CONECT      CZ3    3 CE1  CE2  HZ3
CONECT      C31    4 CA2  O32  C44  H31
CONECT      O32    2 C31  H32
CONECT      C44    4 C31  CA4 H441 H442
CONECT      CA4    4 C44  C46 HA41 HA42
CONECT      C46    3 CA4  O47  N52
CONECT      O47    1 C46
CONECT      N52    3 C46  CA5  H52
CONECT      CA5    4 N52  CB5  C57  HA5
CONECT      CB5    4 CA5  CG6  CG5  HB5
CONECT      CG6    4 CB5 HG61 HG62 HG63
CONECT      CG5    4 CB5 HG51 HG52 HG53
CONECT      C57    3 CA5  O58  N68
CONECT      O58    1 C57
CONECT      N68    3 C57  CA6  H68
CONECT      CA6    4 N68  CB7  C73  HA6
CONECT      CB7    4 CA6  CG8  CG7  HB7
CONECT      CG8    4 CB7 HG81 HG82 HG83
CONECT      CG7    4 CB7 HG71 HG72 HG73
CONECT      C73    3 CA6  OT7  OXT
CONECT      OT7    2 C73  C76
CONECT      OXT    1 C73
CONECT      C76    4 OT7 H761 H762 H763
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      H1     1 C1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H12    1 N12
CONECT      HA1    1 CA1
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HB33    1 CB3
CONECT      H22    1 N22
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ3    1 CZ3
CONECT      H31    1 C31
CONECT      H32    1 O32
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT      H52    1 N52
CONECT      HA5    1 CA5
CONECT      HB5    1 CB5
CONECT     HG61    1 CG6
CONECT     HG62    1 CG6
CONECT     HG63    1 CG6
CONECT     HG51    1 CG5
CONECT     HG52    1 CG5
CONECT     HG53    1 CG5
CONECT      H68    1 N68
CONECT      HA6    1 CA6
CONECT      HB7    1 CB7
CONECT     HG81    1 CG8
CONECT     HG82    1 CG8
CONECT     HG83    1 CG8
CONECT     HG71    1 CG7
CONECT     HG72    1 CG7
CONECT     HG73    1 CG7
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H763    1 C76
END   
HET    PSI             88
HETNAM     PSI 2-(2-{5-[2-(2-AMINO-PROPIONYLAMINO)-PROPIONYLAMINO]-4-H
HETNAM   2 PSI YDROXY-6-PHENYL-HEXANOYLAMINO}-3-METHYL-BUTYRYLAMINO)-3
HETNAM   3 PSI -METHYL-BUTYRIC ACID METHYL ESTER
FORMUL      PSI    C29 H47 N5 O7

RESIDUE   PSK     27
CONECT      CAA    4 CAJ HAA1 HAA2 HAA3
CONECT      CAJ    4 CAA  CAQ HAJ1 HAJ2
CONECT      CAQ    4 CAJ  OAG  CAP  HAQ
CONECT      OAG    2 CAQ HOAG
CONECT      CAP    4 CAQ  CAB  CAN  HAP
CONECT      CAB    4 CAP HAB1 HAB2 HAB3
CONECT      CAN    3 CAP  OAE  CAL
CONECT      OAE    1 CAN
CONECT      CAL    4 CAN  P1  HAL1 HAL2
CONECT      P1     4 CAL  OAH  OAF  HP1
CONECT      OAH    1 P1
CONECT      OAF    2 P1  HOAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAQ    1 CAQ
CONECT     HOAG    1 OAG
CONECT      HAP    1 CAP
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HP1    1 P1
xxCONECT     HOAF    1 OAF
END   
HET    PSK             27
HETNAM     PSK [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID
FORMUL      PSK    C7 H15 O4 P1

RESIDUE   PSL      9
CONECT      S1     4 O1   O2   O3   O5
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      S2     4 O4   O5   O6   O7
CONECT      O4     1 S2
CONECT      O5     2 S1   S2
CONECT      O6     1 S2
CONECT      O7     1 S2
END   
HET    PSL              9
HETNAM     PSL PYROSULFATE
FORMUL      PSL    O7 S2 2-

RESIDUE   PSM     65
CONECT      C15    3 O1   N17  C5
CONECT      O1     1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C28  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  S2  H201 H202
CONECT      C28    3 C18  O30  N31
CONECT      O30    1 C28
CONECT      N31    3 C28  C32  H31
CONECT      C32    4 N31  C25 H321 H322
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H2
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C32  C16  C24
CONECT      C26    3 C22  N1   N2
CONECT      N1     2 C26  HN1
CONECT      S2     2 C20  C6
CONECT      C1     4 O2   C5   C3   H1
CONECT      O2     2 C1   HO2
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C15  C1   N4   H5
CONECT      C3     4 C1  H31A  H32  H33
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      N2     3 C26 HN21 HN22
CONECT      C6     4 S2   H61  H62  H63
CONECT      C7     4 C8   H71  H72  H73
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H16    1 C16
CONECT      H2     1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    PSM             65
HETSYN     PSM N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL
HETSYN   2 PSM -PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID
HETNAM     PSM N-[DIHYDROXY(PROPYL)-LAMBDA~4~-SULFANYL]THREONYL-N~1~-{
HETNAM   2 PSM 4-[AMINO(IMINO)METHYL]BENZYL}METHIONINAMIDE
FORMUL      PSM    C20 H33 N5 O5 S2

RESIDUE   PSN     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O25  H7
CONECT      O8     2 C5   P9
CONECT      P9     4 O8   O10  O11  O32
CONECT      O10    2 P9   C12
CONECT      O11    1 P9
CONECT      C12    4 O10  C13 H121 H122
CONECT      C13    3 C12  C16  C20
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C13  C19  H20
CONECT      O32    2 P9   H32
CONECT      O25    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
xxCONECT      H32    1 O32
END   
HET    PSN             33
HETSYN     PSN PASBN
HETNAM     PSN BENZYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE
FORMUL      PSN    C14 H13 O5 P1

RESIDUE   PSO     33
CONECT      O1     2 C2   C9
CONECT      C2     3 O1   C3   O11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  C12
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   C4'
CONECT      C7     3 C6   C8   O6'
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 O1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C4'    3 C6   C5'  C13
CONECT      C5'    3 C4'  O6'  C15
CONECT      O6'    2 C7   C5'
CONECT      O11    1 C2
CONECT      C12    4 C4  H121 H122 H123
CONECT      C13    4 C4'  O14 H131 H132
CONECT      O14    2 C13  H14
CONECT      C15    4 C5' H151 H152 H153
CONECT      C16    4 C8  H161 H162 H163
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    PSO             33
HETNAM     PSO 4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSORALEN
FORMUL      PSO    C15 H14 O4

RESIDUE   PSP     39
CONECT      C1     4 N2   C2   H1A  H2A
CONECT      C5A    3 C8   C4   C6
CONECT      O10    2 N9  H10A
CONECT      N9     2 O10  C8
CONECT      C8     3 C5A  N9   H8
CONECT      C4     3 C5A  C3   H4A
CONECT      C3     3 C4   N2   H3A
CONECT      N2     3 C1   C3   C7
CONECT      C7     3 N2   C6   H7A
CONECT      C6     3 C5A  C7   H6A
CONECT      C2     4 C1   C5   H3   H4
CONECT      C5     4 C2   N8   H6   H7
CONECT      N8     3 C5   C9   C13
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N8   C12  H13
CONECT      C14    3 C11  N15  H14
CONECT      N15    2 C14  O16
CONECT      O16    2 N15  H16
CONECT      H1A    1 C1
CONECT      H2A    1 C1
CONECT     H10A    1 O10
CONECT      H8     1 C8
CONECT      H4A    1 C4
CONECT      H3A    1 C3
CONECT      H7A    1 C7
CONECT      H6A    1 C6
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
END   
HET    PSP             39
HETNAM     PSP 1,3-PROPYLENE-BIS-N,N'-SYN-4-PYRIDINIUMALDOXIME
FORMUL      PSP    C15 H18 N4 O2 2+

RESIDUE   PSQ     32
CONECT      S      4 O    O1   O2   N2
CONECT      O      2 S    HO1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      P      4 N    O3   N1   N2
CONECT      N      3 P    HN1  HN2
CONECT      O3     1 P
CONECT      N1     3 P    C4  HN11
CONECT      C      3 O4   O5   C1
CONECT      O4     2 C    HO4
CONECT      O5     1 C
CONECT      C1     4 C    C2   N3   H11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N1   C3   H41  H42
CONECT      N2     3 S    P   HN21
CONECT      N3     3 C1  HN31 HN32
CONECT      HO1    1 O
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HN11    1 N1
CONECT      HO4    1 O4
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN21    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    PSQ             32
HETNAM     PSQ NDELTA-(N'-SULPHODIAMINOPHOSPHINYL)-L-ORNITHINE
FORMUL      PSQ    C5 H15 N4 O6 P1 S1

RESIDUE   PSR     56
CONECT      O23    2 P24 H231
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    1 P24
CONECT      O26    2 P24 H261
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C29  O33  C34 H321
CONECT      O33    2 C32 H331
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 H361
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 H411
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  S1  H431 H432
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3  HC41 HC42 HC43
xxCONECT     H231    1 O23
xxCONECT     H261    1 O26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H331    1 O33
CONECT     H361    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H411    1 N41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
END   
HET    PSR             56
HETNAM     PSR THIOBUTYRIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOS
HETNAM   2 PSR PHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
FORMUL      PSR    C15 H29 N2 O8 P1 S1

RESIDUE   PSS     28
CONECT      C1     4 C2   N    H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      N      3 C1   C3   HN
CONECT      C3     4 N    C    C'   H3
CONECT      C      3 C3   O    H
CONECT      O      1 C
CONECT      C'     4 C3   C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H      1 C
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    PSS             28
HETNAM     PSS ETHYLAMINOBENZYLMETHYLCARBONYL GROUP
FORMUL      PSS    C11 H15 N1 O1

RESIDUE   PST     36
CONECT      P      4 OP1  OP2  SP   O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      SP     1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    PST             36
HETNAM     PST THYMIDINE-5'-THIOPHOSPHATE
FORMUL      PST    C10 H15 N2 O7 P1 S1

RESIDUE   PSU     34
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   C1'
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 C5   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    PSU             34
HETNAM     PSU PSEUDOURIDINE-5'-MONOPHOSPHATE
FORMUL      PSU    C9 H13 N2 O9 P1

RESIDUE   PSX     30
CONECT      CAA    4 C6  HAA1 HAA2 HAA3
CONECT      C6     4 CAA  C5   H61  H62
CONECT      C5     4 C6   OC5  C4   H5
CONECT      OC5    2 C5  HOC5
CONECT      C4     4 C5   CAB  C3   H4
CONECT      CAB    4 C4  HAB1 HAB2 HAB3
CONECT      C3     4 C4   OC3  C2   H3
CONECT      OC3    2 C3  HOC3
CONECT      C2     4 C3   P1   H21  H22
CONECT      P1     4 C2   O2P  O1P  O3P
CONECT      O2P    1 P1
CONECT      O1P    2 P1  HO1P
CONECT      O3P    2 P1  HO3P
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT     HOC5    1 OC5
CONECT      H4     1 C4
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      H3     1 C3
CONECT     HOC3    1 OC3
CONECT      H21    1 C2
CONECT      H22    1 C2
xxCONECT     HO1P    1 O1P
xxCONECT     HO3P    1 O3P
END   
HET    PSX             30
HETNAM     PSX [(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHEXYL]PHOSPHONIC ACID
FORMUL      PSX    C7 H17 O5 P1

RESIDUE    PT      1
END   
HET    PT               1
HETNAM     PT  PLATINUM (II) ION
FORMUL      PT     Pt1 2+

RESIDUE   PT1     35
CONECT      C2     3 C3   O1   N4
CONECT      C3     3 C2   C5   N6
CONECT      C5     3 C3   N9   N8
CONECT      N6     2 C3   C10
CONECT      C7     3 N9   N11  N4
CONECT      N9     2 C5   C7
CONECT      C10    3 N6   C12  C13
CONECT      N11    3 C7  H111 H112
CONECT      C12    3 C10  N8   H12
CONECT      C21    3 O22  C20  O23
CONECT      O22    1 C21
CONECT      O1     2 C2   HO1
CONECT      N4     2 C2   C7
CONECT      N8     2 C5   C12
CONECT      C13    4 C10  N14 H131 H132
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  C16  C17
CONECT      C16    3 C15  C18  H16
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C21  C18  C19
CONECT      O23    2 C21  H23
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H12    1 C12
CONECT      HO1    1 O1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 O23
END   
HET    PT1             35
HETNAM     PT1 PTEROIC ACID
FORMUL      PT1    C14 H12 N6 O3

RESIDUE   PT2     33
CONECT      PT     4 N1   N10  N15  N18
CONECT      N1     3 PT   C2   C11
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C6   C12  H5
CONECT      C6     3 C5   C13  H6
CONECT      C7     3 C8   C13  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    3 PT   C9   C14
CONECT      C11    3 N1   C12  C14
CONECT      C12    3 C4   C5   C11
CONECT      C13    3 C6   C7   C14
CONECT      C14    3 N10  C11  C13
CONECT      N15    3 PT   C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 PT   C17  H18
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 N18
END   
HET    PT2             33
HETNAM     PT2 1,10-PHENANTHROLINE-PLATINUM(II)ETHYLENE
FORMUL      PT2    C14 H14 N4 Pt1

RESIDUE   PT3     26
CONECT      O1     2 C1   HO1
CONECT      O11    1 C1
CONECT      C1     3 O1   O11  C2
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O41  N4
CONECT      O41    1 C4
CONECT      N4     3 C4   C41 H41N
CONECT      C41    4 N4   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42 H431 H432 H433
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      HO3    1 O3
CONECT     H41N    1 N4
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    PT3             26
HETNAM     PT3 N-PROPYL-TARTRAMIC ACID
FORMUL      PT3    C7 H13 N1 O5

RESIDUE   PT4      1
END   
HET    PT4              1
HETNAM     PT4 PLATINUM (IV) ION
FORMUL      PT4    Pt1 4+

RESIDUE   PTA     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   P    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      P      4 CA   O1P  O2P  CM
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      CM     4 P    C    HM1  HM2
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
xxCONECT     HOP2    1 O2P
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HXT    1 OXT
END   
HET    PTA             29
HETNAM     PTA [(1-AMINO-3-METHYL-BUTYL)-HYDROXY-PHOSPHINOYL]-ACETIC A
HETNAM   2 PTA CID
FORMUL      PTA    C7 H16 N1 O4 P1

RESIDUE   PTB     33
CONECT      N      3 CA   CD   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    C2
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 N    CG   HD1  HD2
CONECT      C2     3 C    N3   O1
CONECT      N3     2 C2   N4
CONECT      N4     2 N3   C5
CONECT      C5     3 N4   O1   C6
CONECT      O1     2 C2   C5
CONECT      C6     4 C5   C7   C8   C9
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    PTB             33
HETSYN     PTB 2-PROLYL-5-TERT-BUTYL-[1,3,4]OXADIAZOLE
HETNAM     PTB (5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)[(2R)-PYRROLIDIN-2-Y
HETNAM   2 PTB L]METHANONE
FORMUL      PTB    C11 H17 N3 O2

RESIDUE   PTC     35
CONECT      C1     3 O1   N1   C7
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   HN
CONECT      C2     4 N1   H21  H22  H23
CONECT      CA     4 C    CB   C7   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   C7   HB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   P
CONECT      C7     4 C1   CA   CB   H7
CONECT      P      4 OH   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    HO2
CONECT      O3P    2 P    HO3
CONECT      OXT    2 C    HXT
CONECT      HN     1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      H7     1 C7
xxCONECT      HO2    1 O2P
xxCONECT      HO3    1 O3P
CONECT      HXT    1 OXT
END   
HET    PTC             35
HETNAM     PTC 2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPAN
HETNAM   2 PTC ECARBOXYLIC ACID
FORMUL      PTC    C12 H14 N1 O7 P1

RESIDUE   PTD     15
CONECT      C1     3 C2   O1   HC1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     3 C4   O5   HC5
CONECT      O1     1 C1
CONECT      O5     1 C5
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
END   
HET    PTD             15
HETNAM     PTD PENTANEDIAL
FORMUL      PTD    C5 H8 O2

RESIDUE   PTE     81
CONECT      C1     4 C2   O4P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     3 C2   S3   C4
CONECT      S3     2 C3   H3
CONECT      C4     3 C3   S4   C5
CONECT      S4     2 C4   W1
CONECT      W1     1 S4
CONECT      C5     4 C4   N6   C14  H5
CONECT      N6     3 C5   C7   H6
CONECT      C7     3 N6   C8   C12
CONECT      C8     3 C7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C8   C10  H9
CONECT      C10    3 N9   N10  N11
CONECT      N10    3 C10 H101 H102
CONECT      N11    2 C10  C12
CONECT      C12    3 C7   N11  N13
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 C5   N13  O2   H14
CONECT      O2     2 C2   C14
CONECT      C21    4 C22  O8P H211 H212
CONECT      C22    4 C21  C23  O22  H22
CONECT      C23    3 C22  S23  C24
CONECT      S23    2 C23  H23
CONECT      C24    3 C23  S24  C25
CONECT      S24    2 C24  H24
CONECT      C25    4 C24  N26  C34  H25
CONECT      N26    3 C25  C27  H26
CONECT      C27    3 N26  C28  C32
CONECT      C28    3 C27  O28  N29
CONECT      O28    1 C28
CONECT      N29    3 C28  C30  H29
CONECT      C30    3 N29  N30  N31
CONECT      N30    3 C30 H301 H302
CONECT      N31    2 C30  C32
CONECT      C32    3 C27  N31  N33
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 C25  N33  O22  H34
CONECT      O22    2 C22  C34
CONECT      P1     4 O1P  O2P  O3P  O4P
CONECT      O1P    2 P1   MG1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    1 P1
CONECT      O4P    2 C1   P1
CONECT      P2     4 O5P  O6P  O7P  O8P
CONECT      O5P    2 P2   MG1
CONECT      O6P    2 P2  HOP6
CONECT      O7P    1 P2
CONECT      O8P    2 C21  P2
CONECT      MG1    4 O1P  O5P  O1G  O2G
CONECT      O1G    3 MG1 HO11 HO12
CONECT      O2G    3 MG1 HO21 HO22
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 S3
CONECT      H5     1 C5
CONECT      H6     1 N6
CONECT      H9     1 N9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 S23
CONECT      H24    1 S24
CONECT      H25    1 C25
CONECT      H26    1 N26
CONECT      H29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H33    1 N33
CONECT      H34    1 C34
xxCONECT     HOP2    1 O2P
xxCONECT     HOP6    1 O6P
CONECT     HO11    1 O1G
CONECT     HO12    1 O1G
CONECT     HO21    1 O2G
CONECT     HO22    1 O2G
END   
HET    PTE             81
HETNAM     PTE TUNGSTOPTERIN COFACTOR
FORMUL      PTE    C20 H29 Mg1 N10 O14 P2 S4 W1

RESIDUE   PTF     19
CONECT      C1     4 S2   H11  H12  H13
CONECT      S2     2 C1   C3
CONECT      C3     4 S2   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    PTF             19
HETNAM     PTF [(METHYLSULFANYL)METHYL]BENZENE
FORMUL      PTF    C8 H10 S1

RESIDUE   PTH     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   CF
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      CF     4 CE1  OF   HF1  HF2
CONECT      OH     2 CZ   P
CONECT      P      4 OH   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      OF     2 CF   HOF
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HF1    1 CF
CONECT      HF2    1 CF
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      HOF    1 OF
END   
HET    PTH             33
HETNAM     PTH CE1-METHYLENE-HYDROXY-PHOSPHOTYROSINE
FORMUL      PTH    C10 H14 N1 O7 P1

RESIDUE   PTI     64
CONECT      C3     4 C6   N1  H3C1 H3C2
CONECT      C6     4 C3   C9  H6C1 H6C2
CONECT      C9     4 C6   C12 H9C1 H9C2
CONECT      N1     3 C3   C15  C18
CONECT      C12    4 C9   C15 H121 H122
CONECT      C15    4 N1   C12 H151 H152
CONECT      C18    4 N1   C21 H181 H182
CONECT      C21    4 C18  O24 H211 H212
CONECT      O24    2 C21  C25
CONECT      C25    3 O24  C26  C33
CONECT      C26    3 C25  C28  H26
CONECT      C28    3 C26  C30  H28
CONECT      C30    3 C28  C31  C35
CONECT      C31    3 C30  C33  H31
CONECT      C33    3 C25  C31  H33
CONECT      C35    4 C30  N37  C45  H35
CONECT      N37    3 C35  C38  C55
CONECT      C38    4 N37  C41 H381 H382
CONECT      C41    4 C38  C44 H411 H412
CONECT      C44    3 C41  C45  C51
CONECT      C45    3 C35  C44  C46
CONECT      C46    3 C45  C48  H46
CONECT      C48    3 C46  C50  H48
CONECT      C50    3 C48  C51  O53
CONECT      C51    3 C44  C50  H51
CONECT      O53    2 C50  H53
CONECT      C55    3 N37  C56  C64
CONECT      C56    3 C55  C58  H56
CONECT      C58    3 C56  C60  H58
CONECT      C60    3 C58  C62  H60
CONECT      C62    3 C60  C64  H62
CONECT      C64    3 C55  C62  H64
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT      H51    1 C51
CONECT      H53    1 O53
CONECT      H56    1 C56
CONECT      H58    1 C58
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H64    1 C64
END   
HET    PTI             64
HETNAM     PTI 2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3,4
HETNAM   2 PTI -TETRAHYDRO-ISOQUINOLIN-6-OL
FORMUL      PTI    C28 H32 N2 O2

RESIDUE   PTL     16
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    PTL             16
HETNAM     PTL PENTANAL
FORMUL      PTL    C5 H10 O1

RESIDUE   PTM     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CH3  C    CB
CONECT      CH3    4 CA  HC31 HC32 HC33
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   P
CONECT      P      4 OH   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HC31    1 CH3
CONECT     HC32    1 CH3
CONECT     HC33    1 CH3
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      HXT    1 OXT
END   
HET    PTM             32
HETNAM     PTM ALPHA-METHYL-O-PHOSPHOTYROSINE
FORMUL      PTM    C10 H14 N1 O6 P1

RESIDUE   PTN     13
CONECT      PT     3 N1   N2   N3
CONECT      N1     4 PT   H11  H12  H13
CONECT      N2     4 PT   H21  H22  H23
CONECT      N3     4 PT   H31  H32  H33
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H13    1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H23    1 N2
CONECT      H31    1 N3
CONECT      H32    1 N3
CONECT      H33    1 N3
END   
HET    PTN             13
HETNAM     PTN PLATINUM TRIAMINE ION
FORMUL      PTN    H9 N3 Pt1 2+

RESIDUE   PTO     25
CONECT      C1     4 C2   C7   N8   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N8   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C1   C6   H71  H72
CONECT      N8     3 C1   C5   C9
CONECT      C9     4 N8   H91  H92  H93
CONECT      O3     2 C3   HO3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO3    1 O3
END   
HET    PTO             25
HETNAM     PTO PSEUDOTROPINE
FORMUL      PTO    C8 H15 N1 O1

RESIDUE   PTP     41
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3'
CONECT      P3'    4 O3'  O13  O23  O33
CONECT      O13    1 P3'
CONECT      O23    2 P3'  H23
CONECT      O33    2 P3'  H33
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P5'
CONECT      P5'    4 O5'  O15  O25  O35
CONECT      O15    1 P5'
CONECT      O25    2 P5'  H25
CONECT      O35    2 P5'  H35
CONECT      HN3    1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
xxCONECT      H23    1 O23
xxCONECT      H33    1 O33
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H25    1 O25
xxCONECT      H35    1 O35
END   
HET    PTP             41
HETNAM     PTP THYMIDINE-3',5'-DIPHOSPHATE
FORMUL      PTP    C10 H16 N2 O11 P2

RESIDUE   PTR     29
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   P
CONECT      P      4 OH   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    PTR             29
HETSYN     PTR PHOSPHONOTYROSINE
HETNAM     PTR O-PHOSPHOTYROSINE
FORMUL      PTR    C9 H12 N1 O6 P1

RESIDUE   PTS     29
CONECT      S1     2 C2   C9
CONECT      C2     3 S1   C3   S10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     4 C4   C6   N14  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   S8   C15  H7
CONECT      S8     4 C7   C9   O16  O17
CONECT      C9     3 S1   C4   S8
CONECT      S10    4 C2   O11  O12  N13
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N13    3 S10 HN31 HN32
CONECT      N14    3 C5  HN41 HN42
CONECT      C15    4 C7  H151 H152 H153
CONECT      O16    1 S8
CONECT      O17    1 S8
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN31    1 N13
CONECT     HN32    1 N13
CONECT     HN41    1 N14
CONECT     HN42    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    PTS             29
HETNAM     PTS (4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2,
HETNAM   2 PTS 3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
FORMUL      PTS    C8 H12 N2 O4 S3

RESIDUE   PTT     77
CONECT      C1     4 C2   O4P  H1   HC2
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     3 C2   S3   C4
CONECT      S3     2 C3   W1
CONECT      C4     3 C3   S4   C5
CONECT      S4     2 C4   W1
CONECT      C5     4 C4   N6   C14  H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   C8   C12
CONECT      C8     3 C7   O8   N9
CONECT      O8     2 C8   CA1
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N10  N11
CONECT      N10    3 C10 H101 H102
CONECT      N11    2 C10  C12
CONECT      C12    3 C7   N11  N13
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 C5   N13  O2   H14
CONECT      O2     2 C2   C14
CONECT      C21    4 C22  O8P  H21  HC1
CONECT      C22    4 C21  C23  O22  H22
CONECT      C23    3 C22  S23  C24
CONECT      S23    2 W1   C23
CONECT      C24    3 C23  S24  C25
CONECT      S24    2 W1   C24
CONECT      C25    4 C24  N26  C34  H25
CONECT      N26    3 C25  C27  H26
CONECT      C27    3 N26  C28  C32
CONECT      C28    3 C27  O28  N29
CONECT      O28    1 C28
CONECT      N29    3 C28  C30  H29
CONECT      C30    3 N29  N30  N31
CONECT      N30    3 C30 H301 H302
CONECT      N31    2 C30  C32
CONECT      C32    3 C27  N31  N33
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 C25  N33  O22  H34
CONECT      O22    2 C22  C34
CONECT      P1     4 O1P  O2P  O3P  O4P
CONECT      P2     4 O5P  O6P  O7P  O8P
CONECT      MG1    2 O1P  O5P
CONECT      CA1    4 O8  HA11 HA12 HA13
CONECT      O1P    2 P1   MG1
CONECT      O2P    1 P1
CONECT      O3P    2 P1  HOP3
CONECT      O4P    2 C1   P1
CONECT      O5P    2 P2   MG1
CONECT      O6P    1 P2
CONECT      O7P    2 P2  HOP7
CONECT      O8P    2 C21  P2
CONECT      OX1    2 W1   HX1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 N26
CONECT      H29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H33    1 N33
CONECT      H34    1 C34
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
xxCONECT     HOP3    1 O3P
xxCONECT     HOP7    1 O7P
CONECT      HX1    1 OX1
CONECT      HC1    1 C21
CONECT      HC2    1 C1
END   
HET    PTT             77
HETNAM     PTT TUNGSTOPTERIN
FORMUL      PTT    C21 H25 Mg1 N10 O13 P2 S4 W1

RESIDUE   PTU     24
CONECT      N1     3 C   HN11 HN12
CONECT      C      3 N1   S    N2
CONECT      S      2 C    C1'
CONECT      N2     2 C    C1
CONECT      C1     3 N2   C2   C6
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C1'    4 S    C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    PTU             24
HETSYN     PTU S-ETHYL-N-PHENYL-ISOTHIOUREA
HETNAM     PTU 2-ETHYL-1-PHENYL-ISOTHIOUREA
FORMUL      PTU    C9 H12 N2 S1

RESIDUE   PTX     29
CONECT      P8     4 O81  O82  C7   O1
CONECT      O81    2 P8   H81
CONECT      O82    2 P8   H82
CONECT      C7     4 P8   N10  H71  H72
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  N16  C14
CONECT      N16    2 C13  O17
CONECT      O17    2 N16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17  H11  H12
CONECT      N19    2 C14  C17
CONECT      O1     1 P8
xxCONECT      H81    1 O81
xxCONECT      H82    1 O82
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 N10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H15    1 C15
CONECT      H11    1 N18
CONECT      H12    1 N18
END   
HET    PTX             29
HETNAM     PTX {[(2E)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ETH
HETNAM   2 PTX ANOYL]AMINO}METHYLPHOSPHONIC ACID
FORMUL      PTX    C7 H11 N4 O5 P1 S1

RESIDUE   PTY    130
CONECT      C1     4 O4   C6  HC11 HC12
CONECT      C2     4 C3   N1  HC21 HC22
CONECT      C3     4 C2   O11 HC31 HC32
CONECT      O4     2 C1   C30
CONECT      C5     4 C6   O14 HC51 HC52
CONECT      C6     4 C1   C5   O7   HC6
CONECT      O7     2 C6   C8
CONECT      C8     3 O7   O10  C11
CONECT      O10    1 C8
CONECT      C11    4 C8   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    3 O4   C31  O30
CONECT      C31    4 C30  C32 H311 H312
CONECT      O30    1 C30
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
CONECT      P1     4 O11  O12  O13  O14
CONECT      O11    2 C3   P1
CONECT      O12    2 P1  H12O
CONECT      O13    1 P1
CONECT      O14    2 C5   P1
CONECT      N1     3 C2  HN11 HN12
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HC6    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
xxCONECT     H12O    1 O12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    PTY            130
HETNAM     PTY PHOSPHATIDYLETHANOLAMINE
FORMUL      PTY    C40 H80 N1 O8 P1

RESIDUE    PU     68
CONECT      P      4 OP1  OP2  OP3  N
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N      3 P    CA   HN1
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N3'
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OC
CONECT      OC     2 CZ   CM
CONECT      CM     4 OC   HM1  HM2  HM3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C    C3' HN'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C9   C10
CONECT      C9     4 N6   H91  H92  H93
CONECT      C10    4 N6  H101 H102 H103
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C2   C4
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN1    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT     HO5'    1 O5'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HN'3    1 N3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H2     1 C2
END   
HET    PU              68
HETNAM     PU  PUROMYCIN-N-AMINOPHOSPHONIC ACID
FORMUL      PU     C22 H30 N7 O8 P1

RESIDUE   PU0     48
CONECT      C19    4 O20 H191 H192 H193
CONECT      C5     3 C6   C4   H5
CONECT      O20    2 C19  C6
CONECT      C6     3 C5   O20  C1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   C8
CONECT      C8     4 O2  H8C1 H8C2 H8C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C9
CONECT      C9     4 C1   C10 H9C1 H9C2
CONECT      C10    3 C9   N1   N2
CONECT      N1     2 C10  C11
CONECT      C11    3 N1   C13  C12
CONECT      C13    3 C11  N5   N3
CONECT      N5     3 C13 H5N1 H5N2
CONECT      C12    3 C11  N4   N2
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   F1
CONECT      N3     2 C13  C14
CONECT      N2     3 C10  C12  C15
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      F1     1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H2     1 C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    PU0             48
HETNAM     PU0 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YL
HETNAM   2 PU0 AMINE
FORMUL      PU0    C18 H22 F1 N5 O2

RESIDUE   PU1     51
CONECT      CL     1 C13
CONECT      C13    3 CL   C15  C12
CONECT      C15    3 C13  O3   C17
CONECT      O3     2 C15  C20
CONECT      C20    4 O3  H201 H202 H203
CONECT      C17    3 C15  O2   C16
CONECT      O2     2 C17  C19
CONECT      C19    4 O2  H191 H192 H193
CONECT      C16    3 C17  O1   C14
CONECT      O1     2 C16  C18
CONECT      C18    4 O1  H181 H182 H183
CONECT      C14    3 C16  C12  H14
CONECT      C12    3 C13  C14  C6
CONECT      C6     4 C12  C5  H6C1 H6C2
CONECT      C5     3 C6   N3   N4
CONECT      N3     2 C5   C2
CONECT      C2     3 N3   C3   C1
CONECT      C3     3 C2   N5   N2
CONECT      N5     3 C3  H5N1 H5N2
CONECT      C1     3 C2   N1   N4
CONECT      N1     2 C1   C4
CONECT      C4     3 N1   N2   F
CONECT      N2     2 C3   C4
CONECT      N4     3 C5   C1   C7
CONECT      C7     4 N4   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    2 C9   C11
CONECT      C11    2 C10  H11
CONECT      F      1 C4
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H11    1 C11
END   
HET    PU1             51
HETNAM     PU1 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-
HETNAM   2 PU1 YLNYL-9H-PURIN-6-YLAMINE
FORMUL      PU1    C20 H21 Cl1 F1 N5 O3

RESIDUE   PU2     36
CONECT      C18    4 O2  H181 H182 H183
CONECT      N2     2 C12  C10
CONECT      C12    3 N2   N4   C11
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   F1
CONECT      C9     4 C10  C6  H9C1 H9C2
CONECT      N3     2 C14  C13
CONECT      C11    3 C12  C13  N1
CONECT      C13    3 N3   C11  N5
CONECT      N5     3 C13 H5N1 H5N2
CONECT      N1     3 C11  C10  H1
CONECT      C10    3 N2   C9   N1
CONECT      C1     3 C6   C2   O2
CONECT      C6     3 C9   C1   C5
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   O1
CONECT      F1     1 C14
CONECT      O1     2 C4   C7
CONECT      O2     2 C18  C1
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H1     1 N1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    PU2             36
HETNAM     PU2 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE
FORMUL      PU2    C14 H14 F1 N5 O2

RESIDUE   PU3     52
CONECT      C19    4 O3  H191 H192 H193
CONECT      O3     2 C19  C5
CONECT      C5     3 O3   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   O1   C3
CONECT      O1     2 C4   C7
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   C8
CONECT      C8     4 O2  H8C1 H8C2 H8C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C9
CONECT      C9     4 C1   C10 H9C1 H9C2
CONECT      C10    3 C9   N1   N2
CONECT      N1     2 C10  C11
CONECT      C11    3 N1   C13  C12
CONECT      C13    3 C11  N5   N3
CONECT      N5     3 C13 H5N1 H5N2
CONECT      C12    3 C11  N4   N2
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   H14
CONECT      N3     2 C13  C14
CONECT      N2     3 C10  C12  C15
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H2     1 C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    PU3             52
HETNAM     PU3 9-BUTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE
FORMUL      PU3    C19 H25 N5 O3

RESIDUE   PU4     44
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N2  H151 H152
CONECT      N2     3 C15  C12  C10
CONECT      C12    3 N2   N4   C11
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   H14
CONECT      N3     2 C14  C13
CONECT      C11    3 C12  C13  N1
CONECT      C13    3 N3   C11  N5
CONECT      N5     3 C13 H5N1 H5N2
CONECT      N1     2 C11  C10
CONECT      C10    3 N2   N1   C9
CONECT      C9     4 C10  C1  H9C1 H9C2
CONECT      C1     3 C9   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   O1
CONECT      O1     2 C4   C7
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    PU4             44
HETNAM     PU4 9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE
FORMUL      PU4    C17 H21 N5 O1

RESIDUE   PU5     44
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N2  H151 H152
CONECT      N2     3 C15  C12  C10
CONECT      C12    3 N2   N4   C11
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   H14
CONECT      C9     4 C10  C6  H9C1 H9C2
CONECT      N3     2 C14  C13
CONECT      C11    3 C12  C13  N1
CONECT      C13    3 N3   C11  N5
CONECT      N5     3 C13 H5N1 H5N2
CONECT      N1     2 C11  C10
CONECT      C10    3 N2   C9   N1
CONECT      C1     3 C6   C2   H1
CONECT      C6     3 C9   C1   C5
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   O1
CONECT      O1     2 C4   C7
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    PU5             44
HETNAM     PU5 9-BUTYL-8-(3-METHOXYBENZYL)-9H-PURIN-6-AMINE
FORMUL      PU5    C17 H21 N5 O1

RESIDUE   PU6     43
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N2  H151 H152
CONECT      N2     3 C15  C12  C10
CONECT      C12    3 N2   N4   C11
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   H14
CONECT      N3     2 C14  C13
CONECT      C11    3 C12  C13  N1
CONECT      C13    3 N3   C11  N5
CONECT      N5     3 C13 H5N1 H5N2
CONECT      N1     2 C11  C10
CONECT      C10    3 N2   N1   C9
CONECT      C9     4 C10  C1  H9C1 H9C2
CONECT      C1     3 C9   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   O3   C4
CONECT      C2     3 C1   C3   H2
CONECT      O3     2 C5   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   O1
CONECT      O1     2 C4   C7
CONECT      C7     4 O3   O1  H7C1 H7C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
END   
HET    PU6             43
HETNAM     PU6 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-
FORMUL      PU6    C17 H19 N5 O2

RESIDUE   PU7     48
CONECT      C19    4 O20 H191 H192 H193
CONECT      C5     3 C6   C4   H5
CONECT      O20    2 C19  C6
CONECT      C6     3 C5   O20  C1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   C8
CONECT      C8     4 O2  H8C1 H8C2 H8C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C9
CONECT      C9     4 C1   C10 H9C1 H9C2
CONECT      C10    3 C9   N1   N2
CONECT      N1     2 C10  C11
CONECT      C11    3 N1   C13  C12
CONECT      C13    3 C11  N5   N3
CONECT      N5     3 C13 H5N1 H5N2
CONECT      C12    3 C11  N4   N2
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   H14
CONECT      N3     2 C13  C14
CONECT      N2     3 C10  C12  C15
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H2     1 C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    PU7             48
HETNAM     PU7 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE
FORMUL      PU7    C18 H23 N5 O2

RESIDUE   PU8     52
CONECT      C19    4 O3  H191 H192 H193
CONECT      O3     2 C19  C5
CONECT      C5     3 O3   C6   C4
CONECT      C6     3 C5   C1   CL
CONECT      C4     3 C5   O1   C3
CONECT      O1     2 C4   C7
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   C8
CONECT      C8     4 O2  H8C1 H8C2 H8C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C9
CONECT      C9     4 C1   C10 H9C1 H9C2
CONECT      C10    3 C9   N1   N2
CONECT      N1     2 C10  C11
CONECT      C11    3 N1   C13  C12
CONECT      C13    3 C11  N5   N3
CONECT      N5     3 C13 H5N1 H5N2
CONECT      C12    3 C11  N4   N2
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   H14
CONECT      N3     2 C13  C14
CONECT      N2     3 C10  C12  C15
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      CL     1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H2     1 C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    PU8             52
HETNAM     PU8 9-BUTYL-8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6
HETNAM   2 PU8 -YLAMINE
FORMUL      PU8    C19 H24 Cl1 N5 O3

RESIDUE   PU9     51
CONECT      CL     1 C13
CONECT      C13    3 CL   C15  C12
CONECT      C15    3 C13  O3   C17
CONECT      O3     2 C15  C20
CONECT      C20    4 O3  H201 H202 H203
CONECT      C17    3 C15  O2   C16
CONECT      O2     2 C17  C19
CONECT      C19    4 O2  H191 H192 H193
CONECT      C16    3 C17  O1   C14
CONECT      O1     2 C16  C18
CONECT      C18    4 O1  H181 H182 H183
CONECT      C14    3 C16  C12  H14
CONECT      C12    3 C13  C14  C6
CONECT      C6     4 C12  C5  H6C1 H6C2
CONECT      C5     3 C6   N3   N4
CONECT      N3     2 C5   C2
CONECT      C2     3 N3   C3   C1
CONECT      C3     3 C2   N5   N2
CONECT      N5     3 C3  H5N1 H5N2
CONECT      C1     3 C2   N1   N4
CONECT      N1     2 C1   C4
CONECT      C4     3 N1   N2   H4
CONECT      N2     2 C3   C4
CONECT      N4     3 C5   C1   C7
CONECT      C7     4 N4   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    2 C9   C11
CONECT      C11    2 C10  H11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H4     1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H11    1 C11
END   
HET    PU9             51
HETNAM     PU9 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-
HETNAM   2 PU9 PURIN-6-YLAMINE
FORMUL      PU9    C20 H22 Cl1 N5 O3

RESIDUE   PUA     77
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O1B  O2B  O3A  O3
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3A    2 PA   PB
CONECT      PG     4 O1G  O2G  O3G  O3'
CONECT      O1G    2 PG   H1G
CONECT      O2G    2 PG   H2G
CONECT      O3G    1 PG
CONECT      N9A    3 C4A  C8A  C1'
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9A  O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 PG   C3'
CONECT      O5     2 C5   PD
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1
CONECT      C1     4 O4   C2   N1U  H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 PB   C3
CONECT      PD     4 O5   O1D  O2D  O3D
CONECT      O1D    2 PD   HD1
CONECT      O2D    2 PD   HD2
CONECT      O3D    1 PD
CONECT      N1U    3 C1   C6U  C2U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    3 C2U  C4U  H3U
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5U    3 C6U  C4U  H5U
xxCONECT      H1A    1 O1A
xxCONECT      H1B    1 O1B
xxCONECT      H1G    1 O1G
xxCONECT      H2G    1 O2G
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
xxCONECT      HD1    1 O1D
xxCONECT      HD2    1 O2D
CONECT      H6U    1 C6U
CONECT      H3U    1 N3U
CONECT      H5U    1 C5U
END   
HET    PUA             77
HETSYN     PUA U-PI-A-PI
HETNAM     PUA ADENYLATE-3'-PHOSPHATE-[[2'-DEOXY-URIDINE-5'-PHOSPHATE]
HETNAM   2 PUA -3'-PHOSPHATE]
FORMUL      PUA    C19 H27 N7 O20 P4

RESIDUE   PUB     85
CONECT      CHC    4 C4C  C1D HHC1 HHC2
CONECT      NC     2 C1C  C4C
CONECT      C1C    3 NC   C2C  CHB
CONECT      C2C    3 C1C  C3C  CAC
CONECT      C3C    3 C2C  C4C  CMC
CONECT      C4C    3 CHC  NC   C3C
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      CAC    4 C2C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CGC HBC1 HBC2
CONECT      CGC    3 CBC  O1C  O2C
CONECT      O1C    1 CGC
CONECT      O2C    2 CGC HOC2
CONECT      ND     3 C1D  C4D  HND
CONECT      C1D    4 CHC  ND   C2D H1D1
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 ND   C3D  OD
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CBD    4 CAD HBD1 HBD2 HBD3
CONECT      OD     1 C4D
CONECT      NA     3 C1A  C4A  HNA
CONECT      C1A    3 NA   C2A  OA
CONECT      C2A    3 C1A  C3A  CMA
CONECT      C3A    3 C2A  C4A  CAA
CONECT      C4A    4 NA   C3A  CHA H4A1
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA HBA1 HBA2 HBA3
CONECT      OA     1 C1A
CONECT      CHA    4 C4A  C1B HHA1 HHA2
CONECT      CAA    4 C3A  CBA HAA1 HAA2
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      NB     3 C1B  C4B  HNB
CONECT      C1B    3 CHA  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  CHB
CONECT      CHB    3 C1C  C4B HHB1
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CGB HBB1 HBB2
CONECT      CGB    3 CBB  O1B  O2B
CONECT      O1B    1 CGB
CONECT      O2B    2 CGB HOB2
CONECT     HHC1    1 CHC
CONECT     HHC2    1 CHC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
xxCONECT     HOC2    1 O2C
CONECT      HND    1 ND
CONECT     H1D1    1 C1D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBD3    1 CBD
CONECT      HNA    1 NA
CONECT     H4A1    1 C4A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT     HHA1    1 CHA
CONECT     HHA2    1 CHA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HNB    1 NB
CONECT     HHB1    1 CHB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
xxCONECT     HOB2    1 O2B
END   
HET    PUB             85
HETNAM     PUB PHYCOUROBILIN
FORMUL      PUB    C33 H42 N4 O6

RESIDUE   PUG     35
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   N1
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O2   C9
CONECT      O2     1 C4
CONECT      N1     3 C2   C8   H1
CONECT      C8     3 N1   C9   N7
CONECT      C9     3 C4   C8   N5
CONECT      N5     3 C9   C6   H5
CONECT      N7     3 C8   C6   C10
CONECT      C6     3 N5   N7   O4
CONECT      O4     1 C6
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  H19
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT      H5     1 N5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H19    1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    PUG             35
HETNAM     PUG 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL)
FORMUL      PUG    C10 H14 N4 O7

RESIDUE   PUL    126
CONECT      C12    3 C13  C11  O12
CONECT      C13    4 C12  C14  O13  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C11    3 C12  C10  C43
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C42
CONECT      C6     3 C7   C5   H6
CONECT      C5     4 C6   C4   O5   H5
CONECT      C4     3 C5   C41  C3
CONECT      O12    1 C12
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21  C1
CONECT      C43    4 C11 H431 H432 H433
CONECT      C42    4 C7  H421 H422 H423
CONECT      C41    4 C4  H411 H412 H413
CONECT      C3     3 C4   C2   H3
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 O21  C2   O1
CONECT      O1     1 C1
CONECT      O5     2 C5   HB
CONECT      O13    2 C13  HA
CONECT      C22    4 C21  C23  C44  H22
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    4 C23  C25  C45  H24
CONECT      C25    3 C24  C26  O25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C44    4 C22 H441 H442 H443
CONECT      O23    2 C23  HD
CONECT      O25    1 C25
CONECT      C32    4 C31  O32  C33  H32
CONECT      O32    2 C32  HE
CONECT      C33    4 C32  O33  C34  H33
CONECT      O33    2 C33  C35
CONECT      C35    4 O33  O35  C36  H35
CONECT      C45    4 C24 H451 H452 H453
CONECT      O35    2 C35  C39
CONECT      C39    4 O35  C38  C40  H39
CONECT      C38    4 C39  C37  O38  H38
CONECT      C37    4 C38  C36  O37  H37
CONECT      C36    4 C35  C37  O36  H36
CONECT      C46    4 O36 H461 H462 H463
CONECT      O36    2 C36  C46
CONECT      O37    2 C37  HF
CONECT      O38    2 C38  C47
CONECT      C47    4 O38 H471 H472 H473
CONECT      C40    4 C39 H401 H402 H403
CONECT      C34    4 C33 H341 H342 H343
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H21    1 C21
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H3     1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      HB     1 O5
CONECT      HA     1 O13
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      HD     1 O23
CONECT      H32    1 C32
CONECT      HE     1 O32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      HF     1 O37
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    PUL            126
HETSYN     PUL PULVOMYCIN
HETNAM     PUL (1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,1
HETNAM   2 PUL 4E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL-11,2
HETNAM   3 PUL 2-DIOXOOXACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2-YL]-2
HETNAM   4 PUL ,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7-TRIEN-1-
HETNAM   5 PUL YL 6-DEOXY-2,4-DI-O-METHYL-BETA-L-GALACTOPYRANOSIDE
FORMUL      PUL    C47 H66 O13

RESIDUE   PUR     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   H6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    PUR             31
HETNAM     PUR PURINE RIBOSIDE
FORMUL      PUR    C10 H13 N4 O4 1+

RESIDUE   PUT     18
CONECT      N2     3 C4  HN21 HN22
CONECT      C4     4 N2   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N1   H11  H12
CONECT      N1     3 C1  HN11 HN12
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    PUT             18
HETSYN     PUT PUTRESCINE
HETNAM     PUT 1,4-DIAMINOBUTANE
FORMUL      PUT    C4 H12 N2

RESIDUE   PUX     43
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N2  H151 H152
CONECT      N2     3 C15  C12  C10
CONECT      C12    3 N2   N4   C11
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   F
CONECT      N3     2 C14  C13
CONECT      C11    3 C12  C13  N1
CONECT      C13    3 N3   C11  N5
CONECT      N5     3 C13 H5N1 H5N2
CONECT      N1     2 C11  C10
CONECT      C10    3 N2   N1   C9
CONECT      C9     4 C10  C1  H9C1 H9C2
CONECT      C1     3 C9   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   O3   C4
CONECT      C2     3 C1   C3   H2
CONECT      O3     2 C5   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   O1
CONECT      O1     2 C4   C7
CONECT      C7     4 O3   O1  H7C1 H7C2
CONECT      F      1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
END   
HET    PUX             43
HETNAM     PUX 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-PURI
HETNAM   2 PUX N-6-YLAMINE
FORMUL      PUX    C17 H18 F1 N5 O2

RESIDUE   PUY     63
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OM
CONECT      O      1 C
CONECT      OM     2 CZ   CMZ
CONECT      CMZ    4 OM  HMZ1 HMZ2 HMZ3
CONECT      C      3 CA   O    N3'
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   C9   C10
CONECT      C9     4 N6   H91  H92  H93
CONECT      C10    4 N6  H101 H102 H103
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  N3'  H3'
CONECT      N3'    3 C    C3'  H3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HMZ1    1 CMZ
CONECT     HMZ2    1 CMZ
CONECT     HMZ3    1 CMZ
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 N3'
END   
HET    PUY             63
HETNAM     PUY PUROMYCIN
FORMUL      PUY    C22 H29 N7 O5

RESIDUE   PUZ     47
CONECT      C19    2 C18  H19
CONECT      C18    2 C19  C17
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N2  H151 H152
CONECT      N2     3 C15  C12  C10
CONECT      C12    3 N2   N4   C11
CONECT      N4     2 C12  C14
CONECT      C11    3 C12  C13  N1
CONECT      C13    3 C11  N5   N3
CONECT      N5     3 C13 H5N1 H5N2
CONECT      N3     2 C13  C14
CONECT      C14    3 N4   N3   F1
CONECT      F1     1 C14
CONECT      N1     2 C11  C10
CONECT      C10    3 N2   N1   C9
CONECT      C9     4 C10  C1  H9C1 H9C2
CONECT      C1     3 C9   C2   C6
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   C7
CONECT      C7     4 O2  H7C1 H7C2 H7C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C1   C5   H6
CONECT      O5     2 C5   C8
CONECT      C8     4 O5  H8C1 H8C2 H8C3
CONECT      H19    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
END   
HET    PUZ             47
HETNAM     PUZ 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-YLA
HETNAM   2 PUZ MINE
FORMUL      PUZ    C19 H20 F1 N5 O2

RESIDUE   PVA     21
CONECT      C1     4 C2   N    P    H1
CONECT      C2     4 C1   C3   CM   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      CM     4 C2   HM1  HM2  HM3
CONECT      N      3 C1   HN1  HN2
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PVA             21
HETNAM     PVA 1-AMINO-2-METHYL-PROPYLPHOSPHONIC ACID
FORMUL      PVA    C4 H12 N1 O3 P1

RESIDUE   PVB     55
CONECT      N1     2 C2   C6
CONECT      C9     4 N9   C11  C10  H9
CONECT      N9     3 C9   C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N2
CONECT      C6     3 N1   C5   N6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      N6     3 C6   C1A  HN6
CONECT      C1A    3 N6   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  CX
CONECT      C5A    3 C4A  CL1  C6A
CONECT      CL1    1 C5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      CX     3 C4A  OX1  OX2
CONECT      OX1    2 CX   HO1
CONECT      OX2    1 CX
CONECT      N2     3 C2   C12  HN2
CONECT      C12    4 N2   C13  C15  H12
CONECT      C13    4 C12  C16  C14  H13
CONECT      C16    4 C13 H161 H162 H163
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  O1  H151 H152
CONECT      O1     2 C15  HO
CONECT      C11    4 C9  H111 H112 H113
CONECT      C10    4 C9  H101 H102 H103
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H6A    1 C6A
CONECT      HO1    1 OX1
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO     1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    PVB             55
HETNAM     PVB PURVALANOL
FORMUL      PVB    C20 H25 Cl1 N6 O3

RESIDUE   PVC     70
CONECT      CP1    3 OP   CP2  O6
CONECT      OP     1 CP1
CONECT      CP2    4 CP1  CP3 HP21 HP22
CONECT      CP3    4 CP2  CP4 HP31 HP32
CONECT      CP4    4 CP3  CP5 HP41 HP42
CONECT      CP5    4 CP4  CP6 HP51 HP52
CONECT      CP6    4 CP5  CP7 HP61 HP62
CONECT      CP7    4 CP6  CP8 HP71 HP72
CONECT      CP8    4 CP7  CP9 HP81 HP82
CONECT      CP9    4 CP8  CPA HP91 HP92
CONECT      CPA    4 CP9  CPB HPA1 HPA2
CONECT      CPB    4 CPA  CPC HPB1 HPB2
CONECT      CPC    4 CPB  CPD HPC1 HPC2
CONECT      CPD    4 CPC  CPE HPD1 HPD2
CONECT      CC6    4 CC5  O6  HC61 HC62
CONECT      CC5    4 CC6  CC4  O5   HC5
CONECT      CC4    4 CC5  CC3  O4   HC4
CONECT      CC3    3 CC4  CC2  O3
CONECT      CC2    3 CC3  CC1  O2
CONECT      CC1    3 CC2  OC1  OC2
CONECT      O2     2 CC2  H2
CONECT      O3     2 CC3  H3
CONECT      O4     2 CC4  H4
CONECT      O5     2 CC5  H5
CONECT      O6     2 CP1  CC6
CONECT      OC1    1 CC1
CONECT      OC2    2 CC1  HC2
CONECT      CPE    4 CPD  CPF HPE1 HPE2
CONECT      CPF    4 CPE  CPG HPF1 HPF2
CONECT      CPG    4 CPF HPG1 HPG2 HPG3
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HPA1    1 CPA
CONECT     HPA2    1 CPA
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT     HPC1    1 CPC
CONECT     HPC2    1 CPC
CONECT     HPD1    1 CPD
CONECT     HPD2    1 CPD
CONECT     HC61    1 CC6
CONECT     HC62    1 CC6
CONECT      HC5    1 CC5
CONECT      HC4    1 CC4
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 O4
CONECT      H5     1 O5
xxCONECT      HC2    1 OC2
CONECT     HPE1    1 CPE
CONECT     HPE2    1 CPE
CONECT     HPF1    1 CPF
CONECT     HPF2    1 CPF
CONECT     HPG1    1 CPG
CONECT     HPG2    1 CPG
CONECT     HPG3    1 CPG
END   
HET    PVC             70
HETNAM     PVC (2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-E
HETNAM   2 PVC NOIC ACID
FORMUL      PVC    C22 H40 O8

RESIDUE   PVD    179
CONECT      N1     3 C2   C9   C14
CONECT      C2     4 N1   C3   N11  H2
CONECT      C3     3 C2   C4   N17
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   O25
CONECT      C7     3 C6   C8   O26
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      N11    3 C2   C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    3 C14  O16  N27
CONECT      O16    1 C15
CONECT      N17    3 C3   C18  H17
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  O23  O24
CONECT      O23    2 C22  H23
CONECT      O24    1 C22
CONECT      O25    2 C6   H25
CONECT      O26    2 C7   H26
CONECT      N27    3 C15  C28  H27
CONECT      C28    4 N27  C29  C31  H28
CONECT      C29    4 C28  O30 H291 H292
CONECT      O30    2 C29  H30
CONECT      C31    3 C28  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H33
CONECT      C34    4 N33  C35  C42  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  N38 H371 H372
CONECT      N38    3 C37  C39  H38
CONECT      C39    3 N38  N40  N41
CONECT      N40    3 C39 H401 H402
CONECT      N41    2 C39  H41
CONECT      C42    3 C34  O43  N44
CONECT      O43    1 C42
CONECT      N44    3 C42  C45  H44
CONECT      C45    4 N44  C46  C48  H45
CONECT      C46    4 C45  O47 H461 H462
CONECT      O47    2 C46  H47
CONECT      C48    3 C45  O49  N50
CONECT      O49    1 C48
CONECT      N50    3 C48  C52  H50
CONECT      C52    4 N50  C53  C61  H52
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C54  N56 H551 H552
CONECT      N56    3 C55  O57  C58
CONECT      O57    2 N56  H57
CONECT      C58    3 N56  O59  H58
CONECT      O59    1 C58
CONECT      C61    3 C52  O62  N63
CONECT      O62    1 C61
CONECT      N63    3 C61  C64  H63
CONECT      C64    4 N63  C65  C70  H64
CONECT      C65    4 C64  C66 H651 H652
CONECT      C66    4 C65  C67 H661 H662
CONECT      C67    4 C66  C68 H671 H672
CONECT      C68    4 C67  N69 H681 H682
CONECT      N69    3 C68  C95  H69
CONECT      C70    3 C64  O71  N72
CONECT      O71    1 C70
CONECT      N72    3 C70  C73  H72
CONECT      C73    4 N72  C74  C81  H73
CONECT      C74    4 C73  C75 H741 H742
CONECT      C75    4 C74  C76 H751 H752
CONECT      C76    4 C75  N77 H761 H762
CONECT      N77    3 C76  O78  C79
CONECT      O78    2 N77  H78
CONECT      C79    3 N77  O80  H79
CONECT      O80    1 C79
CONECT      C81    3 C73  O82  N83
CONECT      O82    1 C81
CONECT      N83    3 C81  C84  H83
CONECT      C84    4 N83  C85  C88  H84
CONECT      C85    4 C84  O86  C87  H85
CONECT      O86    2 C85  H86
CONECT      C87    4 C85 H871 H872 H873
CONECT      C88    3 C84  O89  N90
CONECT      O89    1 C88
CONECT      N90    3 C88  C91  H90
CONECT      C91    4 N90  C92  C95  H91
CONECT      C92    4 C91  O93  C94  H92
CONECT      O93    2 C92  H93
CONECT      C94    4 C92 H941 H942 H943
CONECT      C95    3 N69  C91  O96
CONECT      O96    1 C95
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H17    1 N17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
xxCONECT      H23    1 O23
CONECT      H25    1 O25
CONECT      H26    1 O26
CONECT      H27    1 N27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 O30
CONECT      H33    1 N33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 N38
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H41    1 N41
CONECT      H44    1 N44
CONECT      H45    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H47    1 O47
CONECT      H50    1 N50
CONECT      H52    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT      H57    1 O57
CONECT      H58    1 C58
CONECT      H63    1 N63
CONECT      H64    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT      H69    1 N69
CONECT      H72    1 N72
CONECT      H73    1 C73
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT      H78    1 O78
CONECT      H79    1 C79
CONECT      H83    1 N83
CONECT      H84    1 C84
CONECT      H85    1 C85
CONECT      H86    1 O86
CONECT     H871    1 C87
CONECT     H872    1 C87
CONECT     H873    1 C87
CONECT      H90    1 N90
CONECT      H91    1 C91
CONECT      H92    1 C92
CONECT      H93    1 O93
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H943    1 C94
END   
HET    PVD            179
HETSYN     PVD PYOVERDINE-CHROMOPHORE
HETNAM     PVD N-({(1R,4AR)-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDROX
HETNAM   2 PVD Y-2,3,4,4A-TETRAHYDRO-1H-PYRIMIDO[1,2-A]QUINOLIN-1-YL}C
HETNAM   3 PVD ARBONYL)SERYLARGINYLSERYL-N~5~-FORMYL-N~1~-[9-{3-[FORMY
HETNAM   4 PVD L(HYDROXY)AMINO]PROPYL}-3,6-BIS(1-HYDROXYETHYL)-2,5,8,1
HETNAM   5 PVD 1-TETRAOXO-1,4,7,10-TETRAAZACYCLOHEXADECAN-12-YL]-N~5~-
HETNAM   6 PVD HYDROXYORNITHINAMIDE
FORMUL      PVD    C55 H85 N17 O22

RESIDUE   PVH     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OE
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      OE     2 C    CM
CONECT      CM     4 OE   HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    PVH             24
HETNAM     PVH HISTIDINE-METHYL-ESTER
FORMUL      PVH    C7 H12 N3 O2 1+

RESIDUE   PVL      9
CONECT      O2     1 C2
CONECT      C2     3 O2   C3   C1
CONECT      C3     3 C2   O3   H33
CONECT      O3     1 C3
CONECT      C1     4 C2   H11  H12  H13
CONECT      H33    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    PVL              9
HETNAM     PVL PYRUVOYL GROUP
FORMUL      PVL    C3 H4 O2

RESIDUE   PVN     84
CONECT      C31    4 C32  C3   OXT  H31
CONECT      C32    4 C31 H321 H322 H323
CONECT      C3     3 C31  C2   C4
CONECT      C2     3 C3   C21  C1
CONECT      C21    4 C2  H211 H212 H213
CONECT      C1     3 C2   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C4   HN1
CONECT      C4     4 C3   N1   C5   HC4
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     3 C5   C7   N2
CONECT      C7     3 C6   C41  C8
CONECT      C41    4 C7  H411 H412 H413
CONECT      N2     3 C6   C9   HN2
CONECT      C9     3 N2   C8   C10
CONECT      C8     3 C7   C9   C51
CONECT      C51    4 C8   C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    3 C52  O54  O55
CONECT      O54    2 C53  H54
CONECT      O55    1 C53
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12  N3
CONECT      C12    3 C11  C61  C13
CONECT      C61    4 C12  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    3 C62  O64  O65
CONECT      O64    1 C63
CONECT      O65    2 C63  H65
CONECT      N3     2 C11  C14
CONECT      C14    3 N3   C13  C15
CONECT      C13    3 C12  C14  C71
CONECT      C71    4 C13 H711 H712 H713
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  N4
CONECT      C17    3 C16  C81  C18
CONECT      C81    4 C17 H811 H812 H813
CONECT      N4     3 C16  C19  HN4
CONECT      C19    3 N4   O19  C18
CONECT      O19    1 C19
CONECT      C18    3 C17  C19  C91
CONECT      C91    4 C18  C92 H911 H912
CONECT      C92    4 C91 H921 H922 H923
CONECT      OXT    2 C31  HXT
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      HC4    1 C4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HN1    1 N1
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HN2    1 N2
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H101    1 C10
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
xxCONECT      H54    1 O54
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
xxCONECT      H65    1 O65
CONECT     H151    1 C15
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT      HN4    1 N4
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT      H31    1 C31
CONECT     H323    1 C32
CONECT      HXT    1 OXT
END   
HET    PVN             84
HETNAM     PVN PHYCOVIOLOBILIN
FORMUL      PVN    C33 H40 N4 O7

RESIDUE   PX1     36
CONECT      C1     3 C    C2   C11
CONECT      C      3 C1   O    H
CONECT      O      2 C    HA
CONECT      C2     3 C1   N2   C3
CONECT      N2     2 C2   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C12  C15
CONECT      O5     2 C12  C13
CONECT      C6     3 C7   C13  C16
CONECT      C7     3 C6   C8   N7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C'   C14
CONECT      C'     3 C9   O'   H9
CONECT      O'     1 C'
CONECT      N10    2 C11  C14
CONECT      C11    3 C1   N10  C12
CONECT      C12    3 C4   O5   C11
CONECT      C13    3 O5   C6   C14
CONECT      C14    3 C9   N10  C13
CONECT      C15    4 C4  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      N7     3 C7  H7N1 H7N2
CONECT      H      1 C
CONECT      HA     1 O
CONECT      H2     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C'
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H7N1    1 N7
CONECT     H7N2    1 N7
END   
HET    PX1             36
HETNAM     PX1 (1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL-
HETNAM   2 PX1 3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE
FORMUL      PX1    C16 H13 N3 O4

RESIDUE   PX2     88
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C13  C15  H25  H26
CONECT      C15    4 C14  H27  H28  H29
CONECT      O7     2 C2   C16
CONECT      C16    3 O7   O8   C17
CONECT      O8     1 C16
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C17  C19  H32  H33
CONECT      C19    4 C18  C20  H34  H35
CONECT      C20    4 C19  C21  H36  H37
CONECT      C21    4 C20  C22  H38  H39
CONECT      C22    4 C21  C23  H40  H41
CONECT      C23    4 C22  C24  H42  H43
CONECT      C24    4 C23  C25  H44  H45
CONECT      C25    4 C24  C26  H46  H47
CONECT      C26    4 C25  C27  H48  H49
CONECT      C27    4 C26  H50  H51  H52
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 C26
CONECT      H49    1 C26
CONECT      H50    1 C27
CONECT      H51    1 C27
CONECT      H52    1 C27
END   
HET    PX2             88
HETNAM     PX2 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      PX2    C27 H52 O8 P1 1-

RESIDUE   PX4    119
CONECT      O1     2 P1   H1P
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      N1     4 C2   C3   C4   C5
CONECT      C3     4 N1   H5   H6   H7
CONECT      C4     4 N1   H8   H9   H10
CONECT      C5     4 N1   H11  H12  H13
CONECT      O4     2 P1   C6
CONECT      C6     4 O4   C7   H14  H15
CONECT      C7     4 C6   C8   O7   H16
CONECT      C8     4 C7   O5   H17  H18
CONECT      O5     2 C8   C9
CONECT      C9     3 O5   O6   C10
CONECT      O6     1 C9
CONECT      C10    4 C9   C11  H19  H20
CONECT      C11    4 C10  C12  H21  H22
CONECT      C12    4 C11  C13  H23  H24
CONECT      C13    4 C12  C14  H25  H26
CONECT      C14    4 C13  C15  H27  H28
CONECT      C15    4 C14  C16  H29  H30
CONECT      C16    4 C15  C17  H31  H32
CONECT      C17    4 C16  C18  H33  H34
CONECT      C18    4 C17  C19  H35  H36
CONECT      C19    4 C18  C20  H37  H38
CONECT      C20    4 C19  C21  H39  H40
CONECT      C21    4 C20  C22  H41  H42
CONECT      C22    4 C21  H43  H44  H45
CONECT      O7     2 C7   C23
CONECT      C23    3 O7   O8   C24
CONECT      O8     1 C23
CONECT      C24    4 C23  C25  H46  H47
CONECT      C25    4 C24  C26  H48  H49
CONECT      C26    4 C25  C27  H50  H51
CONECT      C27    4 C26  C28  H52  H53
CONECT      C28    4 C27  C29  H54  H55
CONECT      C29    4 C28  C30  H56  H57
CONECT      C30    4 C29  C31  H58  H59
CONECT      C31    4 C30  C32  H60  H61
CONECT      C32    4 C31  C33  H62  H63
CONECT      C33    4 C32  C34  H64  H65
CONECT      C34    4 C33  C35  H66  H67
CONECT      C35    4 C34  C36  H68  H69
CONECT      C36    4 C35  H70  H71  H72
xxCONECT      H1P    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H33    1 C17
CONECT      H34    1 C17
CONECT      H35    1 C18
CONECT      H36    1 C18
CONECT      H37    1 C19
CONECT      H38    1 C19
CONECT      H39    1 C20
CONECT      H40    1 C20
CONECT      H41    1 C21
CONECT      H42    1 C21
CONECT      H43    1 C22
CONECT      H44    1 C22
CONECT      H45    1 C22
CONECT      H46    1 C24
CONECT      H47    1 C24
CONECT      H48    1 C25
CONECT      H49    1 C25
CONECT      H50    1 C26
CONECT      H51    1 C26
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C28
CONECT      H55    1 C28
CONECT      H56    1 C29
CONECT      H57    1 C29
CONECT      H58    1 C30
CONECT      H59    1 C30
CONECT      H60    1 C31
CONECT      H61    1 C31
CONECT      H62    1 C32
CONECT      H63    1 C32
CONECT      H64    1 C33
CONECT      H65    1 C33
CONECT      H66    1 C34
CONECT      H67    1 C34
CONECT      H68    1 C35
CONECT      H69    1 C35
CONECT      H70    1 C36
CONECT      H71    1 C36
CONECT      H72    1 C36
END   
HET    PX4            119
HETNAM     PX4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      PX4    C36 H73 N1 O8 P1 1+

RESIDUE   PX6    112
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C13  C15  H25  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C17    4 C16  C18  H31  H32
CONECT      C18    4 C17  C19  H33  H34
CONECT      C19    4 C18  H35  H36  H37
CONECT      O7     2 C2   C20
CONECT      C20    3 O7   O8   C21
CONECT      O8     1 C20
CONECT      C21    4 C20  C22  H38  H39
CONECT      C22    4 C21  C23  H40  H41
CONECT      C23    4 C22  C24  H42  H43
CONECT      C24    4 C23  C25  H44  H45
CONECT      C25    4 C24  C26  H46  H47
CONECT      C26    4 C25  C27  H48  H49
CONECT      C27    4 C26  C28  H50  H51
CONECT      C28    4 C27  C29  H52  H53
CONECT      C29    4 C28  C30  H54  H55
CONECT      C30    4 C29  C31  H56  H57
CONECT      C31    4 C30  C32  H58  H59
CONECT      C32    4 C31  C33  H60  H61
CONECT      C33    4 C32  C34  H62  H63
CONECT      C34    4 C33  C35  H64  H65
CONECT      C35    4 C34  H66  H67  H68
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 C26
CONECT      H49    1 C26
CONECT      H50    1 C27
CONECT      H51    1 C27
CONECT      H52    1 C28
CONECT      H53    1 C28
CONECT      H54    1 C29
CONECT      H55    1 C29
CONECT      H56    1 C30
CONECT      H57    1 C30
CONECT      H58    1 C31
CONECT      H59    1 C31
CONECT      H60    1 C32
CONECT      H61    1 C32
CONECT      H62    1 C33
CONECT      H63    1 C33
CONECT      H64    1 C34
CONECT      H65    1 C34
CONECT      H66    1 C35
CONECT      H67    1 C35
CONECT      H68    1 C35
END   
HET    PX6            112
HETNAM     PX6 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      PX6    C35 H68 O8 P1 1-

RESIDUE   PX8    124
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C13  C15  H25  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C17    4 C16  C18  H31  H32
CONECT      C18    4 C17  C19  H33  H34
CONECT      C19    4 C18  C20  H35  H36
CONECT      C20    4 C19  C21  H37  H38
CONECT      C21    4 C20  H39  H40  H41
CONECT      O7     2 C2   C22
CONECT      C22    3 O7   O8   C23
CONECT      O8     1 C22
CONECT      C23    4 C22  C24  H42  H43
CONECT      C24    4 C23  C25  H44  H45
CONECT      C25    4 C24  C26  H46  H47
CONECT      C26    4 C25  C27  H48  H49
CONECT      C27    4 C26  C28  H50  H51
CONECT      C28    4 C27  C29  H52  H53
CONECT      C29    4 C28  C30  H54  H55
CONECT      C30    4 C29  C31  H56  H57
CONECT      C31    4 C30  C32  H58  H59
CONECT      C32    4 C31  C33  H60  H61
CONECT      C33    4 C32  C34  H62  H63
CONECT      C34    4 C33  C35  H64  H65
CONECT      C35    4 C34  C36  H66  H67
CONECT      C36    4 C35  C37  H68  H69
CONECT      C37    4 C36  C38  H70  H71
CONECT      C38    4 C37  C39  H72  H73
CONECT      C39    4 C38  H74  H75  H76
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C20
CONECT      H38    1 C20
CONECT      H39    1 C21
CONECT      H40    1 C21
CONECT      H41    1 C21
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 C26
CONECT      H49    1 C26
CONECT      H50    1 C27
CONECT      H51    1 C27
CONECT      H52    1 C28
CONECT      H53    1 C28
CONECT      H54    1 C29
CONECT      H55    1 C29
CONECT      H56    1 C30
CONECT      H57    1 C30
CONECT      H58    1 C31
CONECT      H59    1 C31
CONECT      H60    1 C32
CONECT      H61    1 C32
CONECT      H62    1 C33
CONECT      H63    1 C33
CONECT      H64    1 C34
CONECT      H65    1 C34
CONECT      H66    1 C35
CONECT      H67    1 C35
CONECT      H68    1 C36
CONECT      H69    1 C36
CONECT      H70    1 C37
CONECT      H71    1 C37
CONECT      H72    1 C38
CONECT      H73    1 C38
CONECT      H74    1 C39
CONECT      H75    1 C39
CONECT      H76    1 C39
END   
HET    PX8            124
HETNAM     PX8 1,2-DISTEAROYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      PX8    C39 H76 O8 P1 1-

RESIDUE   PXA     33
CONECT      C1     3 C    C2   C11
CONECT      C      3 C1   O    H
CONECT      O      1 C
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C12  C15
CONECT      O5     2 C12  C13
CONECT      C6     3 C7   C13  C16
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C'   C14
CONECT      C'     3 C9   O'   H'
CONECT      O'     1 C'
CONECT      N10    2 C11  C14
CONECT      C11    3 C1   N10  C12
CONECT      C12    3 C4   O5   C11
CONECT      C13    3 O5   C6   C14
CONECT      C14    3 C9   N10  C13
CONECT      C15    4 C4  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      H      1 C
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H7     1 C7
CONECT      H'     1 C'
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    PXA             33
HETSYN     PXA (8-AZA)PHENOXAZINE
HETNAM     PXA 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-3-OXO(8-
HETNAM   2 PXA AZA)PHENOXAZINE
FORMUL      PXA    C15 H11 N3 O4

RESIDUE   PXF     34
CONECT      C1     3 C    C2   C11
CONECT      C      3 C1   O    H
CONECT      O      1 C
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C12  C15
CONECT      O5     2 C12  C13
CONECT      C6     3 C7   C13  C16
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   F8   C9
CONECT      F8     1 C8
CONECT      C9     3 C8   C'   C14
CONECT      C'     3 C9   O'   H'
CONECT      O'     1 C'
CONECT      N10    2 C11  C14
CONECT      C11    3 C1   N10  C12
CONECT      C12    3 C4   O5   C11
CONECT      C13    3 O5   C6   C14
CONECT      C14    3 C9   N10  C13
CONECT      C15    4 C4  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      H      1 C
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H7     1 C7
CONECT      H'     1 C'
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    PXF             34
HETSYN     PXF 8-FLOURO-PHENOXAZINE
HETNAM     PXF 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8-FLUORO
HETNAM   2 PXF -3-OXOPHENOXAZINE
FORMUL      PXF    C16 H11 F1 N2 O4

RESIDUE   PXG     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C5     3 C6   C5A  C4
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      C4     3 C3   C5   C4A
CONECT      C4A    4 C4   N9  H4A1 H4A2
CONECT      C7     3 C8   O2   O8
CONECT      C8     3 C7   C9   C13
CONECT      O2     2 C7   HO2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O8     1 C7
CONECT      N9     3 C4A  C10  HN9
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN9    1 N9
END   
HET    PXG             42
HETNAM     PXG 3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID
FORMUL      PXG    C15 H17 N2 O7 P1

RESIDUE   PXI     75
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   O1   C24  H3
CONECT      O1     2 C3   C4
CONECT      C4     3 O1   O2   C5
CONECT      O2     1 C4
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     4 C5   O3   C16  H7
CONECT      O3     2 C7   C8
CONECT      C8     4 O3   O4   C15  H8
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  N1   C15  H12
CONECT      N1     3 C12  C13  C14
CONECT      C13    4 N1  H131 H132 H133
CONECT      C14    4 N1  H141 H142 H143
CONECT      C15    4 C8   C12  O5   H15
CONECT      O5     2 C15  HA
CONECT      C16    4 C7   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    3 C19  O6   C22
CONECT      O6     1 C21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C3   C23  C25  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      HA     1 O5
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    PXI             75
HETNAM     PXI 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-P
HETNAM   2 PXI YRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODOD
HETNAM   3 PXI EC-9-ENE-2,8-DIONE
FORMUL      PXI    C25 H43 N1 O6

RESIDUE   PXL     21
CONECT      OP4    2 C5A  HP4
CONECT      C5A    4 OP4  C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    3 C4   O4A  H4A
CONECT      O4A    1 C4A
CONECT      O3     2 C3   HO3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      HP4    1 OP4
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT      H4A    1 C4A
CONECT      HO3    1 O3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
END   
HET    PXL             21
HETSYN     PXL PYRIDOXAL
HETNAM     PXL 3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE
FORMUL      PXL    C8 H9 N1 O3

RESIDUE   PXM     24
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O5  H5A1 H5A2
CONECT      O5     2 C5A  HO5
CONECT      C6     3 N1   C5   H6
CONECT      C4A    4 C4   N4  H4A1 H4A2
CONECT      N4     3 C4A HN41 HN42
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    PXM             24
HETSYN     PXM PYRIDOXAMINE
HETNAM     PXM 4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL
FORMUL      PXM    C8 H12 N2 O2

RESIDUE   PXP     28
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   O4A H4A1 H4A2
CONECT      O4A    2 C4A HOA4
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HOA4    1 O4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PXP             28
HETNAM     PXP PYRIDOXINE-5'-PHOSPHATE
FORMUL      PXP    C8 H12 N1 O6 P1

RESIDUE   PXT    129
CONECT      C7     4 C8   O3   O2   C6
CONECT      C11    4 C12  O4   C10  H11
CONECT      O12    2 C36 HO12
CONECT      C13    4 C14  C12 H131 H132
CONECT      C18    4 C17  C43  C19  O8
CONECT      C14    3 C13  C15  O6
CONECT      C15    4 C14  O5   C16  H15
CONECT      C17    4 C18  C16 H171 H172
CONECT      O1     1 C1
CONECT      O6     1 C14
CONECT      O5     2 C15  C12
CONECT      C12    4 C11  C13  O5   C42
CONECT      C42    4 C12 H421 H422 H423
CONECT      O4     2 C11  HO4
CONECT      C10    4 C11  C9   O3   H10
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C7   C9   H81  H82
CONECT      O3     2 C7   C10
CONECT      O2     2 C7   C3
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 O2   C4   C2   H3
CONECT      C2     4 C3   C41  C1   H2
CONECT      C41    4 C2  H411 H412 H413
CONECT      C1     3 O1   C2   O10
CONECT      C16    4 C15  C17  O7   H16
CONECT      C43    4 C18 H431 H432 H433
CONECT      C19    4 C18  C20 H191 H192
CONECT      O8     2 C18  C21
CONECT      C21    4 O8   O7   C20  C22
CONECT      O7     2 C16  C21
CONECT      C20    4 C19  C21 H201 H202
CONECT      C22    4 C21  O9   C23  H22
CONECT      O9     2 C22  C25
CONECT      C25    4 O9   C44  C24  C26
CONECT      C44    4 C25 H441 H442 H443
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C22  C24 H231 H232
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C45  C28  H27
CONECT      C45    4 C27 H451 H452 H453
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C46  C30
CONECT      C46    4 C29 H461 H462 H463
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    4 C31  O11  C33  H32
CONECT      O11    2 C32  C35
CONECT      C35    4 O11  C34  C36  H35
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C32  C34  O10  H33
CONECT      O10    2 C1   C33
CONECT      C36    4 O12  C35  O14  C37
CONECT      O14    2 C36  C40
CONECT      C40    4 O14  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    3 C39  C47  C37
CONECT      C47    4 C38 H471 H472 H473
CONECT      C37    3 C36  C38  O13
CONECT      O13    2 C37 HO13
CONECT      H11    1 C11
CONECT     HO12    1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      HO4    1 O4
CONECT      H10    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H16    1 C16
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H28    1 C28
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H33    1 C33
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     HO13    1 O13
END   
HET    PXT            129
HETNAM     PXT PECTENOTOXIN-2
FORMUL      PXT    C47 H68 O14

RESIDUE   PXY     18
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C4'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C1  H1'1 H1'2 H1'3
CONECT      C4'    4 C4  H4'1 H4'2 H4'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
END   
HET    PXY             18
HETNAM     PXY PARA-XYLENE
FORMUL      PXY    C8 H10

RESIDUE   PXZ     34
CONECT      C1     3 C    C2   C11
CONECT      C      3 C1   O    H
CONECT      O      1 C
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C12  C15
CONECT      O5     2 C12  C13
CONECT      C6     3 C7   C13  C16
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C'   C14
CONECT      C'     3 C9   O'   H'
CONECT      O'     1 C'
CONECT      N10    2 C11  C14
CONECT      C11    3 C1   N10  C12
CONECT      C12    3 C4   O5   C11
CONECT      C13    3 O5   C6   C14
CONECT      C14    3 C9   N10  C13
CONECT      C15    4 C4  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      H      1 C
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H'     1 C'
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    PXZ             34
HETSYN     PXZ PHENOXAZINE
HETNAM     PXZ 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-PHENOXAZ
HETNAM   2 PXZ IN-3-ONE
FORMUL      PXZ    C16 H12 N2 O4

RESIDUE   PY1     33
CONECT      C1     3 C2   C5   C8
CONECT      C2     3 C1   N3   C10
CONECT      N3     2 C2   N4
CONECT      N4     3 N3   C5   HN4
CONECT      C5     3 C1   N4   H5
CONECT      C8     3 C1   C21  C25
CONECT      C10    3 C2   N12  C16
CONECT      N12    2 C10  C13
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C15  H16
CONECT      C21    3 C8   C22  C28
CONECT      C22    3 C21  N23  C31
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H24
CONECT      C25    3 C8   C24  H25
CONECT      C28    3 C21  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C22  C30  H31
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    PY1             33
HETNAM     PY1 4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE
FORMUL      PY1    C17 H12 N4

RESIDUE   PY2     15
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C      4 C3   S    H1   H2A
CONECT      S      2 C    HS
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HS     1 S
END   
HET    PY2             15
HETNAM     PY2 3-(MERCAPTOMETHYLENE)PYRIDINE
FORMUL      PY2    C6 H7 N1 S1

RESIDUE   PY3     88
CONECT      C3     3 C4   C2   N7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C3   C1   H2
CONECT      N6     2 C5   C1
CONECT      N7     3 C3   C8   HN7
CONECT      C8     3 N7   C9   O10
CONECT      C9     3 C8   C11  C15
CONECT      O10    1 C8
CONECT      C11    3 C9   C12  C19
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C9   C14  H15
CONECT      C16    3 C14  N17  N18
CONECT      N17    2 C16  H17
CONECT      N18    3 C16 H181 H182
CONECT      C19    4 C11  N20 H191 H192
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  C22  O24
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C25  C29
CONECT      O24    1 C21
CONECT      C25    3 N23  C26  O48
CONECT      C26    3 C25  N27  N31
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 N23  C28  C30
CONECT      C30    3 C29  C35  C39
CONECT      N31    3 C26  C32  H31
CONECT      C32    4 N31  C33  C34  H32
CONECT      C33    4 C32 H331 H332 H333
CONECT      C34    4 C32 H341 H342 H343
CONECT      C35    3 C30  C36  H35
CONECT      C36    3 C35  C37  N40
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C41
CONECT      C39    3 C30  C38  H39
CONECT      N40    3 C36 H401 H402
CONECT      C41    3 C38  N42  O46
CONECT      N42    3 C41  C43  H42
CONECT      C43    4 N42  C44  C47  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44 H451 H452 H453
CONECT      O46    1 C41
CONECT      C47    4 C43 H471 H472 H473
CONECT      O48    1 C25
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 N17
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 N20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H28    1 C28
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H42    1 N42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    PY3             88
HETNAM     PY3 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-MET
HETNAM   2 PY3 HYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-O
HETNAM   3 PY3 XOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLB
HETNAM   4 PY3 ENZAMIDE
FORMUL      PY3    C34 H40 N10 O4

RESIDUE   PY4     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    PY4             41
HETSYN     PY4 VITAMIN B6 COMPLEXED WITH 2-AMINO-BUTYRIC ACID
HETNAM     PY4 2-[O-PHOSPHONOPYRIDOXYL]-AMINO- BUTYRIC ACID
FORMUL      PY4    C12 H19 N2 O7 P1

RESIDUE   PY5     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    PY5             44
HETSYN     PY5 VITAMIN B6 COMPLEXED WITH 2-AMINO-PENTANOIC ACID
HETNAM     PY5 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-PENTANOIC ACID
FORMUL      PY5    C13 H21 N2 O7 P1

RESIDUE   PY6     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    PY6             47
HETSYN     PY6 VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID
HETNAM     PY6 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID
FORMUL      PY6    C14 H23 N2 O7 P1

RESIDUE   PY7     15
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   HO8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO8    1 O8
END   
HET    PY7             15
HETSYN     PY7 4-PYRIDYLCARBINOL
HETNAM     PY7 PYRIDIN-4-YLMETHANOL
FORMUL      PY7    C6 H7 N1 O1

RESIDUE   PYA     33
CONECT      C1     3 C2   C1A  H1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C4A
CONECT      C4A    3 N4   C4B  C1A
CONECT      C4B    3 C4A  N5   C8A
CONECT      N5     2 C4B  C6
CONECT      C6     3 N5   C7   CB
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C4B  C8   C9
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  H10
CONECT      C1A    3 C1   C4A  C10
CONECT      CB     4 C6   CA   HB3  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    PYA             33
HETNAM     PYA 3-(1,10-PHENANTHROL-2-YL)-L-ALANINE
FORMUL      PYA    C15 H13 N3 O2

RESIDUE   PYB     18
CONECT      N      3 CA   H    HN2
CONECT      CA     3 N    CB1  CB
CONECT      CB1    3 CA   CG1  HB1
CONECT      CB     3 CA   NG2  HB
CONECT      CG1    3 CB1  NG2  C
CONECT      NG2    3 CB   CG1  CD
CONECT      CD     4 NG2  HD1  HD2  HD3
CONECT      C      3 CG1  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB1
CONECT      HB     1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    PYB             18
HETNAM     PYB 4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID
FORMUL      PYB    C6 H8 N2 O2

RESIDUE   PYC     12
CONECT      O7     1 C1
CONECT      O8     1 C1
CONECT      C1     3 O7   O8   C2
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   N6   H61
CONECT      N6     3 C2   C5   HN6
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H61    1 C5
CONECT      HN6    1 N6
END   
HET    PYC             12
HETNAM     PYC PYRROLE-2-CARBOXYLATE
FORMUL      PYC    C5 H4 N1 O2 1-

RESIDUE   PYD     18
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN41 HN42
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5' HC6'
CONECT      C7'    4 C5' HC71 HC72 HC73
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT     HC6'    1 C6'
CONECT     HC71    1 C7'
CONECT     HC72    1 C7'
CONECT     HC73    1 C7'
END   
HET    PYD             18
HETNAM     PYD 2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE
FORMUL      PYD    C6 H9 N3

RESIDUE   PYE     16
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C1   C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    PYE             16
HETNAM     PYE TETRAHYDROPYRAN
FORMUL      PYE    C5 H10 O1

RESIDUE   PYF     15
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C3   O7   H71  H72
CONECT      O7     2 C7   HO7
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO7    1 O7
END   
HET    PYF             15
HETSYN     PYF PYRIDIN-3-YLMETHANOL
HETNAM     PYF 3-PYRIDINYLCARBINOL
FORMUL      PYF    C6 H7 N1 O1

RESIDUE   PYG     15
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    PYG             15
HETSYN     PYG PYROGALLOL
HETNAM     PYG BENZENE-1,2,3-TRIOL
FORMUL      PYG    C6 H6 O3

RESIDUE   PYI     48
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      C2A    3 CM2  N1A  N3A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  H6A
CONECT      C5A    3 C6A  C7A  C4A
CONECT      C7A    4 C5A  N3  H7A1 H7A2
CONECT      N3     3 C7A  C2   C4
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   CM6  C4
CONECT      CM6    4 C5   CM7 HM61 HM62
CONECT      CM7    4 CM6  OM7 HM71 HM72
CONECT      OM7    2 CM7  PA
CONECT      PA     4 OM7  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C4A    3 C5A  N4A  N3A
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      N3A    2 C2A  C4A
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H6A    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
END   
HET    PYI             48
HETSYN     PYI PYRITHIAMIN PYROPHOSPHATE
HETNAM     PYI 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDRO
HETNAM   2 PYI XY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIU
HETNAM   3 PYI M
FORMUL      PYI    C14 H21 N4 O7 P2 1+

RESIDUE   PYL     18
CONECT      CB     4 CX   CG  HCB1 HCB2
CONECT      CX     4 CB  HCX1 HCX2 HCX3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HCD1
CONECT      CD2    3 CG   CE2 HCD2
CONECT      CE1    3 CD1  CZ  HCE1
CONECT      CE2    3 CD2  CZ  HCE2
CONECT      CZ     3 CE1  CE2 HCZ1
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCX1    1 CX
CONECT     HCX2    1 CX
CONECT     HCX3    1 CX
CONECT     HCD1    1 CD1
CONECT     HCD2    1 CD2
CONECT     HCE1    1 CE1
CONECT     HCE2    1 CE2
CONECT     HCZ1    1 CZ
END   
HET    PYL             18
HETNAM     PYL PHENYLETHANE
FORMUL      PYL    C8 H10

RESIDUE   PYM     11
CONECT      C1     3 N1   O1   C2
CONECT      N1     3 C1  HN12 HN11
CONECT      O1     1 C1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   H33  H32  H31
CONECT     HN12    1 N1
CONECT     HN11    1 N1
CONECT      H33    1 C3
CONECT      H32    1 C3
CONECT      H31    1 C3
END   
HET    PYM             11
HETNAM     PYM PYRUVAMIDE
FORMUL      PYM    C3 H5 N1 O2

RESIDUE   PYN     67
CONECT      C      3 C1   C2   C9
CONECT      C1     3 C    C12  N
CONECT      C2     3 C    C3   H21
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   N13
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      C9     3 C    C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12  N1
CONECT      C12    3 C1   C11 H121
CONECT      N      2 C1   C4
CONECT      N13    3 C6   C14  HN1
CONECT      C14    3 N13  C15  O14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N22 H161 H162
CONECT      O14    1 C14
CONECT      N1     3 C11  C17 HN11
CONECT      C17    3 N1   C18  O1
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  N27 H191 H192
CONECT      O1     1 C17
CONECT      C21    4 N22  C24 H211 H212
CONECT      N22    3 C16  C21  C23
CONECT      C23    4 N22  C25 H231 H232
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 C23  C24 H251 H252
CONECT      C26    4 N27  C29 H261 H262
CONECT      N27    3 C19  C26  C28
CONECT      C28    4 N27  C30 H281 H282
CONECT      C29    4 C26  C30 H291 H292
CONECT      C30    4 C28  C29 H301 H302
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT      HN1    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HN11    1 N1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    PYN             67
HETNAM     PYN 3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL-PROPIONYLAMIN
HETNAM   2 PYN O)-ACRIDIN-3-YL]-PROPIONAMIDE
FORMUL      PYN    C27 H33 N5 O2

RESIDUE   PYO     33
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   HC6
CONECT      C2     3 N1   O2   N3
CONECT      C5     3 C6   C4   HC5
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   HC4
xxCONECT     HOP3    1 OP3
xxCONECT     HOP1    1 OP1
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HO3    1 O3'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC4    1 C4
END   
HET    PYO             33
HETNAM     PYO 1-(BETA-D-RIBOFURANOSYL)-PYRIMIDIN-2-ONE-5'-PHOSPHATE
FORMUL      PYO    C9 H13 N2 O8 P1

RESIDUE   PYP     47
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C10  C2'  H1'
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C12  H2
CONECT      C3     3 C4   C12  H3
CONECT      C4     3 C3   C13  H4
CONECT      C5     3 C6   C13  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C14  H7
CONECT      C8     3 C9   C14  H8
CONECT      C9     3 C8   C11  H9
CONECT      C10    3 C1'  C1   C11
CONECT      C11    3 C9   C10  C15
CONECT      C12    3 C2   C3   C15
CONECT      C13    3 C4   C5   C16
CONECT      C14    3 C7   C8   C16
CONECT      C15    3 C11  C12  C16
CONECT      C16    3 C13  C14  C15
CONECT      C2'    4 C1'  C3' H2'2 H2'1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H2'2    1 C2'
CONECT     H2'1    1 C2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    PYP             47
HETNAM     PYP 2'-DEOXYRIBOFURANOSYLPYRENE-5'-MONOPHOSPHATE
FORMUL      PYP    C21 H19 O6 P1

RESIDUE   PYQ     24
CONECT      C1     3 C2   C14  H11
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   C5   N8
CONECT      C5     3 C3   C6   C13
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C3   C7   C9
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C2   C11 H121 H122
CONECT      C13    3 C5   C14 H131
CONECT      C14    3 C1   C13 H141
CONECT      H11    1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
END   
HET    PYQ             24
HETSYN     PYQ 1,2,5,6-TETRAHYDRO-4H-PYRROLO(3,2,1-IJ)QUINOLIN-4-ONE
HETNAM     PYQ PYROQUILON
FORMUL      PYQ    C11 H11 N1 O1

RESIDUE   PYR     10
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     4 C2   H31  H32  H33
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    PYR             10
HETNAM     PYR PYRUVIC ACID
FORMUL      PYR    C3 H4 O3

RESIDUE   PYS     12
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   S2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      S2     2 C2   HS2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HS2    1 S2
END   
HET    PYS             12
HETNAM     PYS 2-PYRIDINETHIOL
FORMUL      PYS    C5 H5 N1 S1

RESIDUE   PYT     12
CONECT      N      3 CA   HN1  HN2
CONECT      CA     3 N    CB   C
CONECT      CB     3 CA   HC1  HC2
CONECT      C      3 CA   NT   O
CONECT      NT     3 C    HT1  HT2
CONECT      O      1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HC1    1 CB
CONECT      HC2    1 CB
CONECT      HT1    1 NT
CONECT      HT2    1 NT
END   
HET    PYT             12
HETNAM     PYT 2-AMINOPROP-2-ENAMIDE
FORMUL      PYT    C3 H6 N2 O1

RESIDUE   PYX     36
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     4 SD   C1   HE2  HE3
CONECT      C1     3 CE   C2   C6
CONECT      C2     3 C1   N3   HC2
CONECT      C6     3 C1   C5   CM6
CONECT      N3     2 C2   C4
CONECT      C5     3 C6   C4   O5
CONECT      CM6    4 C6   N6  HM61 HM62
CONECT      C4     3 N3   C5   CM4
CONECT      O5     2 C5   HO5
CONECT      N6     3 CM6 HN61 HN62
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HC2    1 C2
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT      HO5    1 O5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    PYX             36
HETNAM     PYX S-[S-THIOPYRIDOXAMINYL]CYSTEINE
FORMUL      PYX    C11 H17 N3 O3 S2

RESIDUE   PYY     34
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C1   C2'  H1'
CONECT      C1     3 C1'  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    PYY             34
HETNAM     PYY D-RIBOFURANOSYL-BENZENE-5'-MONOPHOSPHATE
FORMUL      PYY    C11 H15 O7 P1

RESIDUE   PYZ      9
CONECT      N1     3 N2   C5   HN1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   I4   C5
CONECT      I4     1 C4
CONECT      C5     3 N1   C4   H5
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    PYZ              9
HETNAM     PYZ 4-IODOPYRAZOLE
FORMUL      PYZ    C3 H3 I1 N2

RESIDUE   PZ1     84
CONECT      C1     4 O1  H1C1 H1C2 H1C3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   O2  H4C1 H4C2
CONECT      O2     2 C4   C33
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C20    4 C21  N3   C24  H20
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22  H2
CONECT      C22    4 N2   C23 H221 H222
CONECT      C23    3 C22  N3   O5
CONECT      N3     3 C20  C23  C26
CONECT      O5     1 C23
CONECT      C24    4 C20  O6  H241 H242
CONECT      O6     2 C24  C14
CONECT      C25    3 C26  C30  H25
CONECT      C26    3 N3   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O7
CONECT      C30    3 C25  C29  H30
CONECT      O7     2 C29  C31
CONECT      C31    4 O7   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 O2   C32 H331 H332
CONECT      C34    4 C19  O3  H341 H342
CONECT      C9     3 C10  C14  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    4 C11  C13  N1  H112
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O6   C9   C13
CONECT      C15    3 C11  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N1   H17
CONECT      N1     3 C12  C17  C18
CONECT      C18    4 N1   C19 H181 H182
CONECT      C19    4 C34  C18 H191 H192
CONECT      O3     2 C34  H3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H2     1 N2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H112    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H3     1 O3
END   
HET    PZ1             84
HETNAM     PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]
HETNAM   2 PZ1 OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENY
HETNAM   3 PZ1 L)PIPERAZIN-2-ONE
FORMUL      PZ1    C34 H41 N3 O6

RESIDUE   PZA     14
CONECT      C      3 N1   O    C4
CONECT      N1     3 C    H1   H2
CONECT      O      1 C
CONECT      C1     3 C2   N3   H3
CONECT      C2     3 C1   N2   H5
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   H4
CONECT      C4     3 C    C3   N3
CONECT      N3     2 C1   C4
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C1
CONECT      H5     1 C2
CONECT      H4     1 C3
END   
HET    PZA             14
HETNAM     PZA PYRAZINE-2-CARBOXAMIDE
FORMUL      PZA    C5 H5 N3 O1

RESIDUE   PZN     85
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N1   H61  H62
CONECT      N1     3 C6   C7   C8
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     3 C8   O1   C10
CONECT      O1     1 C9
CONECT      C10    4 C9   N2   C11  H10
CONECT      N2     3 C10  C13  HN2
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O2   O3
CONECT      O2     1 C12
CONECT      O3     1 C12
CONECT      C13    3 N2   C14  O4
CONECT      C14    4 C13  C15  N3   H14
CONECT      O4     1 C13
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      N3     3 C14  C24  C17
CONECT      C18    3 N4   C17  N5
CONECT      N4     2 C18  C19
CONECT      C19    3 N4   C24  C20
CONECT      C24    3 N3   C19  H24
CONECT      C17    3 N3   C18  O5
CONECT      O5     1 C17
CONECT      C20    4 C19  C23  C21  C22
CONECT      C23    4 C20 H231 H232 H233
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      N5     3 C18  C25  HN5
CONECT      C25    4 N5   C26 H251 H252
CONECT      C26    3 C25  C27  N6
CONECT      C27    3 C26  N7   C28
CONECT      N7     2 C27  O6
CONECT      O6     2 N7   N6
CONECT      N6     2 C26  O6
CONECT      C28    4 C27 H281 H282 H283
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HN5    1 N5
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    PZN             85
HETNAM     PZN 3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-AMI
HETNAM   2 PZN NO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-METHY
HETNAM   3 PZN L-AMINO)-4-OXO-PENTANOIC ACID ANION
FORMUL      PZN    C28 H44 N7 O6 1-

RESIDUE   PZO      9
CONECT      C5     3 C4   N1   HC5
CONECT      C4     3 C5   C3   HC4
CONECT      C3     3 C4   N2   HC3
CONECT      N2     3 C3   N1   HN2
CONECT      N1     2 C5   N2
CONECT      HC5    1 C5
CONECT      HC4    1 C4
CONECT      HC3    1 C3
CONECT      HN2    1 N2
END   
HET    PZO              9
HETNAM     PZO PYRAZOLE
FORMUL      PZO    C3 H4 N2

RESIDUE   PZQ     47
CONECT      C1     3 C4   N1   O1
CONECT      C2     4 C3   C13  H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C1   C3   C5   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C13  H61  H62
CONECT      C7     3 C8   C19  H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     4 C10  C12  H91  H92
CONECT      C10    4 C9   N2  H101 H102
CONECT      C11    3 C12  C17  C18
CONECT      C12    3 C8   C9   C11
CONECT      C13    4 C2   C6  H131 H132
CONECT      C14    3 C15  N2   O2
CONECT      C15    4 C14  N1  H151 H152
CONECT      C16    4 C17  N1  H161 H162
CONECT      C17    4 C11  C16  N2   H17
CONECT      C18    3 C11  C19  H18
CONECT      C19    3 C7   C18  H19
CONECT      N1     3 C1   C15  C16
CONECT      N2     3 C10  C14  C17
CONECT      O1     1 C1
CONECT      O2     1 C14
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    PZQ             47
HETNAM     PZQ PRAZIQUANTEL
FORMUL      PZQ    C19 H24 N2 O2

RESIDUE   Q2Y     63
CONECT      O36    2 C6   H36
CONECT      C6     3 O36  O35  C7
CONECT      O35    1 C6
CONECT      C7     4 C6   C27  H71  H72
CONECT      C27    4 C7   C18  N5   H27
CONECT      C18    3 C27  O32  C1
CONECT      O32    1 C18
CONECT      N5     3 C27  C10  HN5
CONECT      C10    3 N5   O33  C9
CONECT      O33    1 C10
CONECT      C9     4 C10  C12  H91  H92
CONECT      C12    3 C9   C21  S37
CONECT      C21    3 C12  C23  H21
CONECT      C23    3 C21  C14  H23
CONECT      C14    3 C23  S37  C17
CONECT      S37    2 C12  C14
CONECT      C17    4 C14  N3  H171 H172
CONECT      N3     3 C17  C19  HN3
CONECT      C19    3 N3   O34  C20
CONECT      O34    1 C19
CONECT      C20    3 C19  C22  C26
CONECT      C22    3 C20  C11  H22
CONECT      C11    3 C22  C24  H11
CONECT      C26    3 C20  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C11  C25  N2
CONECT      N2     3 C24  C13  HN2
CONECT      C13    3 N2   C29  N1
CONECT      C29    3 C13  N4   H29
CONECT      N4     2 C29  C31
CONECT      C31    3 N4   C30  C8
CONECT      C30    3 C31  C15  H30
CONECT      C8     3 C31  N1   C16
CONECT      N1     2 C13  C8
CONECT      C16    3 C8   C28  H16
CONECT      C28    3 C16  C15  H28
CONECT      C15    3 C30  C28  H15
CONECT      C1     4 C18 H11A  H12  H13
CONECT      H36    1 O36
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H27    1 C27
CONECT      HN5    1 N5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN3    1 N3
CONECT      H22    1 C22
CONECT      H11    1 C11
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      HN2    1 N2
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H16    1 C16
CONECT      H28    1 C28
CONECT      H15    1 C15
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    Q2Y             63
HETNAM     Q2Y 4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-
HETNAM   2 Q2Y METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID
FORMUL      Q2Y    C27 H25 N5 O5 S1

RESIDUE   Q50     97
CONECT      O49    1 C48
CONECT      C48    3 O49  N50  C40
CONECT      N50    3 C48 H501 H502
CONECT      C40    4 C48  C41  N39  H40
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  C47
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  H47
CONECT      N39    3 C40  C37  H39
CONECT      C37    3 N39  O38  C31
CONECT      O38    1 C37
CONECT      C31    4 C37  C32  N30  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    3 C33  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34 H361 H362
CONECT      N30    3 C31  C28  H30
CONECT      C28    3 N30  O29  C20
CONECT      O29    1 C28
CONECT      C20    4 C28  C21  C19  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C19    4 C20  C17 H191 H192
CONECT      C17    3 C19  O18  C9
CONECT      O18    1 C17
CONECT      C9     4 C17  N8   C10  H9
CONECT      N8     3 C9   C6   HN8
CONECT      C6     3 N8   O7   O5
CONECT      O7     1 C6
CONECT      O5     2 C6   C1
CONECT      C1     4 O5   C4   C3   C2
CONECT      C4     4 C1   H41  H42 H43A
CONECT      C3     4 C1  H31A  H32  H33
CONECT      C2     4 C1   H21  H22 H23A
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT     H501    1 N50
CONECT     H502    1 N50
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H39    1 N39
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT      H30    1 N30
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H9     1 C9
CONECT      HN8    1 N8
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H43A    1 C4
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H23A    1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    Q50             97
HETNAM     Q50 {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-E
HETNAM   2 Q50 THYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENT
HETNAM   3 Q50 YL}-CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      Q50    C38 H47 N5 O7

RESIDUE   Q72    103
CONECT      C2     4 C4   C3   C1   H2
CONECT      C4     4 C2  H41A  H42  H43
CONECT      C3     3 C2   C9   C5
CONECT      C9     3 C3   C8   H9
CONECT      C8     3 C9   C13  C7
CONECT      C13    4 C8   C15  C14  H13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C14    4 C13 H141 H142 H143
CONECT      C7     3 C8   S16  C6
CONECT      S16    4 C7   N19  O18  O17
CONECT      N19    3 S16  C20 HN19
CONECT      C20    4 N19  C23  C21  H20
CONECT      C23    4 C20  C24 H231 H232
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C28  H29
CONECT      C28    3 C29  C30  C27
CONECT      C30    3 C28  N32  N31
CONECT      N32    3 C30 H321 H322
CONECT      N31    2 C30 HN31
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C21    3 C20  N33  O22
CONECT      N33    3 C21  C38  C34
CONECT      C38    4 N33  C37 H381 H382
CONECT      C37    4 C38  N36 H371 H372
CONECT      N36    3 C37  C39  C35
CONECT      C39    3 N36  C41  O40
CONECT      C41    4 C39  C46  C42  H41
CONECT      C46    4 C41  C45 H461 H462
CONECT      C45    4 C46  N44 H451 H452
CONECT      N44    3 C45  C47  C43
CONECT      C47    3 N44  N49  N48
CONECT      N49    3 C47 H491 H492
CONECT      N48    2 C47 HN48
CONECT      C43    4 N44  C42 H431 H432
CONECT      C42    4 C41  C43 H421 H422
CONECT      O40    1 C39
CONECT      C35    4 N36  C34 H351 H352
CONECT      C34    4 N33  C35 H341 H342
CONECT      O22    1 C21
CONECT      O18    1 S16
CONECT      O17    1 S16
CONECT      C6     3 C7   C10  C5
CONECT      C10    4 C6   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
CONECT      C5     3 C3   C6   H5
CONECT      C1     4 C2   H11  H12 H13A
CONECT      H2     1 C2
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H41    1 C41
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H491    1 N49
CONECT     H492    1 N49
CONECT     HN48    1 N48
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H5     1 C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
END   
HET    Q72            103
HETNAM     Q72 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROP
HETNAM   2 Q72 YLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIP
HETNAM   3 Q72 ERIDINE-1-CARBOXIMIDAMIDE
FORMUL      Q72    C36 H54 N8 O4 S1

RESIDUE   Q82     82
CONECT      N11    2 C1   C12
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      N7     3 C1   C6   C7
CONECT      N2     3 C1   C2   C3
CONECT      C1     3 N11  N7   N2
CONECT      C2     4 N2   C20 H21A H22A
CONECT      C3     4 N2   C4   C31  H3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 N7   C5   C61  H6
CONECT      C7     4 N7   C70 H71A H72A
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C75
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  C73  H72
CONECT      C73    3 C72  C74  C76
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C70  C74  H75
CONECT      C12    2 N11  N13
CONECT      N13    1 C12
CONECT      C76    4 C73  O76 H761 H762
CONECT      C26    4 C23  O26 H261 H262
CONECT      O76    2 C76  H76
CONECT      O26    2 C26  HO6
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT     H72A    1 C7
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT      H72    1 C72
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H76    1 O76
CONECT      HO6    1 O26
END   
HET    Q82             82
HETSYN     Q82 Q8261
HETNAM     Q82 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI
HETNAM   2 Q82 S(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHEN
HETNAM   3 Q82 YLMETHYL)-2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE}
FORMUL      Q82    C36 H38 N4 O4

RESIDUE   QLG     39
CONECT      N      2 CA1  HN
CONECT      CA1    3 N    CB1  C1
CONECT      CA2    3 CB2  C2   N2
CONECT      CA3    4 C    N3  HA31 HA32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG1    4 CB1  CD3 HG11 HG12
CONECT      CG2    4 CB2  CD1  CD2  HG2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2 HD21 HD22 HD23
CONECT      CD3    3 CG1  NE1  OE1
CONECT      NE1    3 CD3 HE11 HE12
CONECT      OE1    1 CD3
CONECT      C1     3 CA1  N2   N3
CONECT      C2     3 CA2  O2   N3
CONECT      N2     2 CA2  C1
CONECT      O2     1 C2
CONECT      N3     3 CA3  C1   C2
CONECT      OXT    2 C    HXT
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HG2    1 CG2
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HB2    1 CB2
CONECT      HN     1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HE11    1 NE1
CONECT     HE12    1 NE1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    QLG             39
HETSYN     QLG CHROMOPHORE (GLN-LEU-GLY)
HETNAM     QLG [(4Z)-2-[(1Z)-4-AMINO-4-OXOBUTANIMIDOYL]-4-(2-METHYLPRO
HETNAM   2 QLG PYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACI
HETNAM   3 QLG D
FORMUL      QLG    C13 H18 N4 O4

RESIDUE   QMS     25
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   C7   N1
CONECT      O1     1 S1
CONECT      C7     4 S1   H71  H72  H73
CONECT      N1     3 S1   C3   HN1
CONECT      C3     3 N1   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   N2   C5
CONECT      N2     2 C4   C8
CONECT      C8     3 N2   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C5   H10
CONECT      C5     3 C4   C10  C6
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    QMS             25
HETNAM     QMS N-(QUINOLIN-8-YL)METHANESULFONAMIDE
FORMUL      QMS    C10 H10 N2 O2 S1

RESIDUE   QNC     19
CONECT      O      1 C
CONECT      C      3 O    C2   H
CONECT      N1     2 C2   C8A
CONECT      C2     3 C    N1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  C8
CONECT      H      1 C
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    QNC             19
HETNAM     QNC 2-CARBONYLQUINOLINE
FORMUL      QNC    C10 H7 N1 O1

RESIDUE   QND     20
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   H4
CONECT      C5     3 C6   C9   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  H8
CONECT      C9     3 C4   C5   C10
CONECT      C10    3 N1   C8   C9
CONECT      C      3 C2   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO2    1 O2
END   
HET    QND             20
HETNAM     QND QUINALDIC ACID
FORMUL      QND    C10 H7 N1 O2

RESIDUE   QNO     46
CONECT      C29    4 C28 H291 H292 H293
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C2  H211 H212
CONECT      C2     3 C21  C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O41  C5
CONECT      O41    2 C4   H41
CONECT      C5     3 C4   C51  C6
CONECT      C51    3 C5   C52  H51
CONECT      C52    3 C51  C62  H52
CONECT      C62    3 C52  C61  H62
CONECT      C61    3 C62  C6   H61
CONECT      C6     3 C5   C61  N1
CONECT      N1     3 C2   C6   OH
CONECT      OH     1 N1
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H3     1 C3
CONECT      H41    1 O41
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT      H61    1 C61
END   
HET    QNO             46
HETNAM     QNO 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE
FORMUL      QNO    C18 H25 N1 O2

RESIDUE   QPP     38
CONECT      CAK    3 CAL  CAP  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAK  CAO  C2
CONECT      C2     3 CAP  N1   N3
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   CAA  C5
CONECT      CAA    3 C4   CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  C5   HAD
CONECT      C5     3 C4   CAD  C6
CONECT      C6     3 N1   C5   NAQ
CONECT      NAQ    3 C6   CAR  HAQ
CONECT      CAR    3 NAQ  CAV  NAS
CONECT      CAV    3 CAR  CAU  HAV
CONECT      CAU    3 CAV  CAW  NAT
CONECT      CAW    4 CAU HAW1 HAW2 HAW3
CONECT      NAT    3 CAU  NAS  HAT
CONECT      NAS    2 CAR  NAT
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAQ    1 NAQ
CONECT      HAV    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAW3    1 CAW
CONECT      HAT    1 NAT
END   
HET    QPP             38
HETSYN     QPP 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
HETNAM     QPP N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE
FORMUL      QPP    C18 H15 N5

RESIDUE   QQ2     60
CONECT      C22    3 C21  C23  H22
CONECT      C1     3 N2   N6   H1
CONECT      C5     3 C4   N6   N19
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N2   N7
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   C33
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13  H12
CONECT      C17    2 C16  N18
CONECT      C16    4 C17  N7  H161 H162
CONECT      C13    3 C8   C12  CL1
CONECT      C20    3 N19  C21  C25
CONECT      N2     2 C1   C3
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   C16
CONECT      N18    1 C17
CONECT      N19    3 C5   C20  H19
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C22  C24  O26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O26    2 C23  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 C27  C29  O33  H28
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C29  C31  C32
CONECT      C31    4 N30 H311 H312 H313
CONECT      C32    4 N30 H321 H322 H323
CONECT      O33    2 C28  H33
CONECT      CL1    1 C13
CONECT      C33    4 C10 H331 H332 H333
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 N19
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H33    1 O33
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    QQ2             60
HETNAM     QQ2 [(2-CHLORO-5-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMIN
HETNAM   2 QQ2 O)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMIN
HETNAM   3 QQ2 O]ACETONITRILE
FORMUL      QQ2    C24 H27 Cl1 N6 O2

RESIDUE   QSI     54
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HN21 HN22
CONECT      C      3 CA   O    N10
CONECT      O      1 C
CONECT      N10    3 C    S    HN0
CONECT      S      4 N10  O1S  O2S  O5'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HN21    1 NE2
CONECT     HN22    1 NE2
CONECT      HN0    1 N10
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
END   
HET    QSI             54
HETNAM     QSI 5'-O-[N-(L-GLUTAMINYL)-SULFAMOYL]ADENOSINE
FORMUL      QSI    C15 H22 N8 O8 S1

RESIDUE   QTR      1
END   
HET    QTR              1
HETNAM     QTR OXYGEN OF QUINONE
FORMUL      QTR    O1

RESIDUE   QUA     30
CONECT      O12    1 C11
CONECT      C11    3 O12  C2   O1'
CONECT      C2     3 C11  N1   C3
CONECT      N1     2 C2   C9
CONECT      C3     3 C2   C4   HC3
CONECT      C9     3 N1   C8   C10
CONECT      C4     3 C3   C10  C13
CONECT      C8     4 C9   O16  C7   HC8
CONECT      C10    3 C9   C4   C5
CONECT      O16    2 C8   H16
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C13    4 C4   O15  C14  H13
CONECT      O15    2 C13  H15
CONECT      C5     3 C10  C6   HC5
CONECT      C14    4 C13 H141 H142 H143
CONECT      C6     3 C7   C5   HC6
CONECT      O1'    2 C11  H1'
CONECT      HC3    1 C3
CONECT      HC8    1 C8
CONECT      H16    1 O16
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      H13    1 C13
CONECT      H15    1 O15
CONECT      HC5    1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HC6    1 C6
CONECT      H1'    1 O1'
END   
HET    QUA             30
HETNAM     QUA 8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID
FORMUL      QUA    C12 H13 N1 O4

RESIDUE   QUE     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O30
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O29
CONECT      C9     3 C3   C10  O13
CONECT      C10    3 C9   C11  O27
CONECT      C11    3 C10  C14  O12
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C14  C18  H19
CONECT      O12    2 C4   C11
CONECT      O13    1 C9
CONECT      O23    2 C18  HO3
CONECT      O24    2 C17  HO4
CONECT      O27    2 C10  HO7
CONECT      O29    2 C6   HO9
CONECT      O30    2 C2   HO0
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      HO3    1 O23
CONECT      HO4    1 O24
CONECT      HO7    1 O27
CONECT      HO9    1 O29
CONECT      HO0    1 O30
END   
HET    QUE             32
HETNAM     QUE 3,5,7,3',4'-PENTAHYDROXYFLAVONE
FORMUL      QUE    C15 H10 O7

RESIDUE   QUI     19
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   C3   C
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C10
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 N4   C5   C9
CONECT      C      3 C2   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO2    1 O2
END   
HET    QUI             19
HETNAM     QUI 2-CARBOXYQUINOXALINE
FORMUL      QUI    C9 H6 N2 O2

RESIDUE   QUM     58
CONECT      C2     3 C3   C1   O15
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C11  H4
CONECT      C11    3 C4   C12  N10
CONECT      C12    3 C11  C1   C9
CONECT      C1     3 C2   C12  H1
CONECT      N10    3 C11  C14  H10
CONECT      C14    3 N10  C13  C5
CONECT      C13    3 C14  C9   C8
CONECT      C9     3 C12  C13  N18
CONECT      C5     3 C14  C6   H5
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C13  C7   H8
CONECT      N18    2 C9   C19
CONECT      C19    4 N18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C27  C25
CONECT      C27    4 N24  C28 H271 H272
CONECT      C25    4 N24  C26 H251 H252
CONECT      C28    4 C27  CL3 H281 H282
CONECT      C26    4 C25  CL2 H261 H262
CONECT      CL1    1 C6
CONECT      O15    2 C2   C17
CONECT      C17    4 O15 H171 H172 H173
CONECT      CL2    1 C26
CONECT      CL3    1 C28
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H10    1 N10
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    QUM             58
HETSYN     QUM N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6
HETSYN   2 QUM -CHLORO-2-METHOXY-9-ACRIDINYL)AMINE
HETNAM     QUM QUINACRINE MUSTARD
FORMUL      QUM    C23 H28 Cl3 N3 O1

RESIDUE   QUN     58
CONECT      C1     3 C2   C6   O
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H61
CONECT      N1     2 C4   C7
CONECT      C7     3 N1   C8   C10
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C5   C8   N2
CONECT      C10    3 C7   C11 H101
CONECT      C11    3 C10  C12  CL
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12 H131
CONECT      CL     1 C11
CONECT      O      2 C1   C14
CONECT      C14    4 O   H141 H142 H143
CONECT      N2     3 C9   C15 HN21
CONECT      C15    4 N2   C16  C17 H151
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  N3  H191 H192
CONECT      N3     3 C19  C20  C21
CONECT      C20    4 N3   C22 H201 H202
CONECT      C21    4 N3   C23 H211 H212
CONECT      C22    4 C20 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H61    1 C6
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     HN21    1 N2
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    QUN             58
HETSYN     QUN 6-CHLORO-9-[[4-(DIETHYLAMINO)-1-METHYLBUTYL]AMINO]-2-ME
HETSYN   2 QUN THOXYACRIDINE
HETNAM     QUN QUINACRINE
FORMUL      QUN    C23 H30 Cl1 N3 O1

RESIDUE   QUO     59
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 N9   C7   H8
CONECT      C10    4 C7   N11 H101 H102
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13 HO13
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C14 HO14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C12  C15 H161 H162
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    QUO             59
HETNAM     QUO 2-AMINO-7-DEAZA-(2'',3''-DIHYDROXY-CYCLOPENTYLAMINO)-GU
HETNAM   2 QUO ANOSINE-5'-MONOPHOSPHATE
FORMUL      QUO    C17 H26 N5 O10 P1

RESIDUE   QUS     20
CONECT      C01    3 C02  O16  O17
CONECT      C02    4 C01  C03  NP3  H02
CONECT      C03    4 C02  N14 H031 H032
CONECT      C04    3 N14  N15  O18
CONECT      C05    3 N15  O19  O20
CONECT      NP3    3 C02 HP31 HP32
CONECT      N14    3 C03  C04  O20
CONECT      N15    3 C04  C05  H15
CONECT      O16    1 C01
CONECT      O17    2 C01  H17
CONECT      O18    1 C04
CONECT      O19    1 C05
CONECT      O20    2 C05  N14
CONECT      H02    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     HP31    1 NP3
CONECT     HP32    1 NP3
CONECT      H15    1 N15
xxCONECT      H17    1 O17
END   
HET    QUS             20
HETSYN     QUS QUISQUALATE
HETNAM     QUS (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PRO
HETNAM   2 QUS PIONIC ACID
FORMUL      QUS    C5 H7 N3 O5

RESIDUE    QX     19
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   C3   C11
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C9
CONECT      C5     3 C6   C9   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  H8
CONECT      C9     3 N4   C5   C10
CONECT      C10    3 N1   C8   C9
CONECT      C11    3 C2   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H13
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
xxCONECT      H13    1 O13
END   
HET    QX              19
HETNAM     QX  QUINOXALINE-2-CARBOXYLIC ACID
FORMUL      QX     C9 H6 N2 O2

RESIDUE   QYT     25
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C7     3 C6   N9   O10
CONECT      C11    3 S8   N9   O12
CONECT      C13    3 C14  N18  C4
CONECT      C14    3 C1   C13  N15
CONECT      C16    3 N15  C17  H16
CONECT      N18    2 C13  C17
CONECT      C4     3 C3   C13  H4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C7   C5   S8
CONECT      S8     2 C11  C6
CONECT      N9     3 C7   C11  HN9
CONECT      O10    1 C7
CONECT      O12    1 C11
CONECT      N15    2 C14  C16
CONECT      C17    3 C16  N18  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H16    1 C16
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H17    1 C17
END   
HET    QYT             25
HETSYN     QYT 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE
HETNAM     QYT (5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4-
HETNAM   2 QYT DIONE
FORMUL      QYT    C12 H7 N3 O2 S1

RESIDUE    R      53
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CA   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA     4 N6   CB   CJ   HA
CONECT      CB     4 CA   OB   HB1  HB2
CONECT      OB     2 CB   HB
CONECT      CJ     3 CA   CO   CO'
CONECT      CO     3 CJ   CM   HO
CONECT      CO'    3 CJ   CM'  HO'
CONECT      CM     3 CO   CP   HM
CONECT      CM'    3 CO'  CP   HM'
CONECT      CP     3 CM   CM'  HP
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 N6
CONECT      H2     1 C2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB     1 OB
CONECT      HO     1 CO
CONECT      HO'    1 CO'
CONECT      HM     1 CM
CONECT      HM'    1 CM'
CONECT      HP     1 CP
END   
HET    R               53
HETNAM     R   2'-DEOXY-N6-(R)STYRENE OXIDE ADENOSINE MONOPHOSPHATE
FORMUL      R      C18 H22 N5 O7 P1

RESIDUE   R01     49
CONECT      C1G    3 C1   C2G  C6G
CONECT      C1     3 C1G  O2   C4A
CONECT      O2     1 C1
CONECT      C4A    3 C1   C3A  C5A
CONECT      C3A    3 C4A  C2A  H6
CONECT      C2A    3 C3A  C1A  H5
CONECT      C1A    3 C2A  C6A  C1B
CONECT      C2B    3 C3B  C1B  H15
CONECT      C3B    3 C2B  C4B  H16
CONECT      C4B    3 C3B  C1C  C5B
CONECT      C1C    4 C4B  N1D H201 H202
CONECT      C5B    3 C4B  C6B  H18
CONECT      C6B    3 C5B  C1B  H19
CONECT      N1D    3 C1C  C1F  C1E
CONECT      C1F    4 N1D H271 H272 H273
CONECT      C1E    4 N1D  C2E H251 H252
CONECT      C2E    3 C1E  C3E  H26
CONECT      C3E    3 C2E H291 H292
CONECT      C6A    3 C1A  C5A  H3
CONECT      C5A    3 C4A  C6A  H2
CONECT      C2G    3 C1G  C3G  H13
CONECT      C3G    3 C2G  C4G  H12
CONECT      C4G    3 C3G BR27  C5G
CONECT      C1B    3 C1A  C2B  C6B
CONECT     BR27    1 C4G
CONECT      C5G    3 C4G  C6G  H10
CONECT      C6G    3 C1G  C5G  H9
CONECT      H6     1 C3A
CONECT      H5     1 C2A
CONECT      H15    1 C2B
CONECT      H16    1 C3B
CONECT     H201    1 C1C
CONECT     H202    1 C1C
CONECT      H18    1 C5B
CONECT      H19    1 C6B
CONECT     H271    1 C1F
CONECT     H272    1 C1F
CONECT     H273    1 C1F
CONECT     H251    1 C1E
CONECT     H252    1 C1E
CONECT      H26    1 C2E
CONECT     H291    1 C3E
CONECT     H292    1 C3E
CONECT      H3     1 C6A
CONECT      H2     1 C5A
CONECT      H13    1 C2G
CONECT      H12    1 C3G
CONECT      H10    1 C5G
CONECT      H9     1 C6G
END   
HET    R01             49
HETNAM     R01 (4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL)(4-
HETNAM   2 R01 BROMOPHENYL)METHANONE
FORMUL      R01    C24 H22 Br1 N1 O1

RESIDUE   R02     54
CONECT      C1G    3 C1   C6G  C2G
CONECT      C1     3 C1G  O2   C1A
CONECT      O2     1 C1
CONECT      C1A    3 C1   C2A  C6A
CONECT      C2A    3 C1A  C3A  H6
CONECT      C3A    3 C2A  C4A  H5
CONECT      C4A    3 C3A  O1B  C5A
CONECT      O1B    2 C4A  C2B
CONECT      C2B    4 O1B  C3B H151 H152
CONECT      C3B    4 C2B  C5B  C4B  H16
CONECT      C5B    4 C3B  C4B H171 H172
CONECT      C2F    4 C1F  C3F H191 H192
CONECT      C1F    4 C2F  N1D  C3F  H20
CONECT      N1D    3 C1F  C1C  C1E
CONECT      C1C    4 N1D  C4B H271 H272
CONECT      C1E    4 N1D  C2E H251 H252
CONECT      C2E    3 C1E  C3E  H26
CONECT      C3E    3 C2E H291 H292
CONECT      C5A    3 C4A  C6A  H3
CONECT      C6A    3 C1A  C5A  H2
CONECT      C6G    3 C1G  C5G  H13
CONECT      C5G    3 C6G  C4G  H12
CONECT      C4G    3 C5G BR25  C3G
CONECT     BR25    1 C4G
CONECT      C3G    3 C4G  C2G  H10
CONECT      C4B    4 C3B  C5B  C1C  H4B
CONECT      C3F    4 C2F  C1F H3F1 H3F2
CONECT      C2G    3 C1G  C3G  H9
CONECT      H6     1 C2A
CONECT      H5     1 C3A
CONECT     H151    1 C2B
CONECT     H152    1 C2B
CONECT      H16    1 C3B
CONECT     H171    1 C5B
CONECT     H172    1 C5B
CONECT     H191    1 C2F
CONECT     H192    1 C2F
CONECT      H20    1 C1F
CONECT     H271    1 C1C
CONECT     H272    1 C1C
CONECT     H251    1 C1E
CONECT     H252    1 C1E
CONECT      H26    1 C2E
CONECT     H291    1 C3E
CONECT     H292    1 C3E
CONECT      H3     1 C5A
CONECT      H2     1 C6A
CONECT      H13    1 C6G
CONECT      H12    1 C5G
CONECT      H10    1 C3G
CONECT      H4B    1 C4B
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT      H9     1 C2G
END   
HET    R02             54
HETNAM     R02 {4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPR
HETNAM   2 R02 OPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE
FORMUL      R02    C24 H26 Br1 N1 O2

RESIDUE   R03     59
CONECT      C3A    3 C2A H3A1 H3A2
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C1A    4 C2A  N1  H1A1 H1A2
CONECT      N1     3 C1A  C1B  C1F
CONECT      C1B    4 N1   C2B H1B1 H1B2
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    4 C3B  C5B H4B1 H4B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      C6B    4 C5B  O   H6B1 H6B2
CONECT      O      2 C6B  C6C
CONECT      C6C    3 O    C7C  C5C
CONECT      C7C    3 C6C  C7P  H7C
CONECT      C7P    3 C7C  N1C  C3P
CONECT      N1C    3 C7P  N2C  C1E
CONECT      N2C    2 N1C  C3C
CONECT      C3C    3 N2C  C3P  C1D
CONECT      C3P    3 C7P  C3C  C4C
CONECT      C4C    3 C3P  C5C  H4C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C1D    3 C3C  C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C3D BR27
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT     BR27    1 C4D
CONECT      C1E    4 N1C H1E1 H1E2 H1E3
CONECT      C1F    4 N1  H1F1 H1F2 H1F3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H2A    1 C2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H7C    1 C7C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT     H1E1    1 C1E
CONECT     H1E2    1 C1E
CONECT     H1E3    1 C1E
CONECT     H1F1    1 C1F
CONECT     H1F2    1 C1F
CONECT     H1F3    1 C1F
END   
HET    R03             59
HETNAM     R03 ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]O
HETNAM   2 R03 XY}HEXYL)-N-METHYLAMINE
FORMUL      R03    C24 H30 Br1 N3 O1

RESIDUE   R04     51
CONECT      C3A    3 C2A H3A1 H3A2
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C1A    4 C2A  N1  H1A1 H1A2
CONECT      N1     3 C1A  C1B  C1F
CONECT      C1B    4 N1   C2B H1B1 H1B2
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    4 C3B  O   H4B1 H4B2
CONECT      O      2 C4B  C6C
CONECT      C6C    3 O    C7C  C5C
CONECT      C7C    3 C6C  C7P  H7C
CONECT      C7P    3 C7C  N1C  C3P
CONECT      N1C    3 C7P  N2C  C1E
CONECT      N2C    2 N1C  C3C
CONECT      C3C    3 N2C  C3P  C1D
CONECT      C3P    3 C7P  C3C  C4C
CONECT      C4C    3 C3P  C5C  H4C
CONECT      C5C    3 C6C  C4C  F
CONECT      C1D    3 C3C  C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C3D BR27
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      F      1 C5C
CONECT     BR27    1 C4D
CONECT      C1E    4 N1C H1E1 H1E2 H1E3
CONECT      C1F    4 N1  H1F1 H1F2 H1F3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H2A    1 C2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT      H7C    1 C7C
CONECT      H4C    1 C4C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT     H1E1    1 C1E
CONECT     H1E2    1 C1E
CONECT     H1E3    1 C1E
CONECT     H1F1    1 C1F
CONECT     H1F2    1 C1F
CONECT     H1F3    1 C1F
END   
HET    R04             51
HETNAM     R04 (2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H
HETNAM   2 R04 -INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE
FORMUL      R04    C22 H23 Br1 F1 N3 O1

RESIDUE   R11     57
CONECT      N1     2 C1   HN1
CONECT      N2     3 C1  HN21 HN22
CONECT      C1     3 N1   N2   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   N
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C2   C6   HC7
CONECT      N      3 C5   C    HN
CONECT      C      4 N    C8   H1C  H2C
CONECT      N3     2 C8   C7A
CONECT      C8     3 C    N3   N9
CONECT      N9     3 C8   C3A  C14
CONECT      C3A    3 N9   C7A  C10
CONECT      C7A    3 N3   C3A  C13
CONECT      C10    3 C3A  C11 H10C
CONECT      C11    3 C10  C12 H11C
CONECT      C12    3 C11  C13  C9
CONECT      C13    3 C7A  C12 H13C
CONECT      C14    4 N9  H141 H142 H143
CONECT      C9     4 C12  N4  HC91 HC92
CONECT      N4     3 C9   C15  C18
CONECT      C15    3 N4   N16  C23
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 N4   C17  C22
CONECT      C19    3 C17  C20 H19C
CONECT      C20    3 C19  C21 H20C
CONECT      C21    3 C20  C22 H21C
CONECT      C22    3 C18  C21 H22C
CONECT      C23    4 C15 H231 H232 H233
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HN     1 N
CONECT      H1C    1 C
CONECT      H2C    1 C
CONECT     H10C    1 C10
CONECT     H11C    1 C11
CONECT     H13C    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H19C    1 C19
CONECT     H20C    1 C20
CONECT     H21C    1 C21
CONECT     H22C    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    R11             57
HETNAM     R11 4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-B
HETNAM   2 R11 ENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE
FORMUL      R11    C25 H25 N7

RESIDUE   R12     46
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C23
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  C18  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O2   O3
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C5  H201 H202 H203
CONECT      C23    4 C3  H231 H232 H233
CONECT      O1     2 C1   HO1
CONECT      O2     1 C15
CONECT      O3     2 C15  HO3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HO1    1 O1
CONECT      HO3    1 O3
END   
HET    R12             46
HETNAM     R12 9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,7-DIMETHYL-NONA-4,6
HETNAM   2 R12 ,8-TRIENOIC ACID
FORMUL      R12    C19 H24 O3

RESIDUE   R13     55
CONECT      C1     4 C2   C10  C20  C21
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C18  C19
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    3 C8   C12  C22
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C23
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O1   O2
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    4 C4  H191 H192 H193
CONECT      C20    4 C1  H201 H202 H203
CONECT      C21    4 C1  H211 H212 H213
CONECT      C22    4 C11 H221 H222 H223
CONECT      C23    4 C15 H231 H232 H233
CONECT      O1     1 C17
CONECT      O2     2 C17  HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HO2    1 O2
END   
HET    R13             55
HETNAM     R13 3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH
HETNAM   2 R13 THALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID
FORMUL      R13    C23 H30 O2

RESIDUE   R16     50
CONECT      C27    4 C28 H271 H272 H273
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41 H421 H422 H423
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    R16             50
HETNAM     R16 HEXADECANE
FORMUL      R16    C16 H34

RESIDUE   R17     48
CONECT      C3A    3 C2A H3A1 H3A2
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C1A    4 C2A  N1  H1A1 H1A2
CONECT      N1     3 C1A  C1B  C1E
CONECT      C1B    4 N1   C2B H1B1 H1B2
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    4 C3B  O5B H4B1 H4B2
CONECT      O5B    2 C4B  C6C
CONECT      C6C    3 O5B  C7C  C5C
CONECT      C7C    3 C6C  C7P  H7C
CONECT      C7P    3 C7C  O1C  C3P
CONECT      O1C    2 C7P  C2C
CONECT      C2C    3 O1C  C3C  H2C
CONECT      C3C    3 C2C  C3P  C1D
CONECT      C3P    3 C7P  C3C  C4C
CONECT      C4C    3 C3P  C5C  H4C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C1D    3 C3C  C2D  C6D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C3D    3 C2D  C4D  H3D
CONECT      C4D    3 C3D  C5D BR25
CONECT      C5D    3 C4D  C6D  H5D
CONECT      C6D    3 C1D  C5D  H6D
CONECT     BR25    1 C4D
CONECT      C1E    4 N1  H1E1 H1E2 H1E3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H2A    1 C2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT      H7C    1 C7C
CONECT      H2C    1 C2C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H5D    1 C5D
CONECT      H6D    1 C6D
CONECT     H1E1    1 C1E
CONECT     H1E2    1 C1E
CONECT     H1E3    1 C1E
END   
HET    R17             48
HETNAM     R17 ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-
HETNAM   2 R17 ENYL}-METHYL-AMINE
FORMUL      R17    C22 H22 Br1 N1 O2

RESIDUE   R18     45
CONECT      C1     4 C2   C10 H12A H11A
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     3 C2   C4   O83
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H62  H61
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C1   C5   C9
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C13  C16  C27  O97
CONECT      C18    4 C13 H183 H182 H181
CONECT      C27    4 C17 H273 H272 H271
CONECT      O83    1 C3
CONECT      O97    2 C17  H97
CONECT     H12A    1 C1
CONECT     H11A    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H4     1 C4
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H273    1 C27
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H97    1 O97
END   
HET    R18             45
HETSYN     R18 METHYLTRIENOLONE; 17BETA-HYDROXY-17METHYL-19NORANDROSTA
HETSYN   2 R18 -4,9,11-TRIEN-3-ONE; R1881
HETNAM     R18 (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE
FORMUL      R18    C19 H24 O2

RESIDUE   R19     56
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C1A    4 C2A  N1  H1A1 H1A2
CONECT      N1     3 C1A  C1E  C1B
CONECT      C1E    4 N1  H1E1 H1E2 H1E3
CONECT      C1B    4 N1   C2B H1B1 H1B2
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    4 C3B  C5B H4B1 H4B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      C6B    4 C5B  O7B H6B1 H6B2
CONECT      O7B    2 C6B  C6C
CONECT      C6C    3 O7B  C5C  C7C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C4C    3 C5C  C3P  H4C
CONECT      C3P    3 C4C  C3C  C7P
CONECT      C3C    3 C3P  C1D  C2C
CONECT      C1D    3 C3C  C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D BR27  C3D
CONECT     BR27    1 C4D
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C2C    3 C3C  O1C  H2C
CONECT      O1C    2 C2C  C7P
CONECT      C7P    3 C3P  O1C  C7C
CONECT      C7C    3 C6C  C7P  H7C
CONECT      C3A    3 C2A H3A1 H3A2
CONECT      H2A    1 C2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1E1    1 C1E
CONECT     H1E2    1 C1E
CONECT     H1E3    1 C1E
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H5C    1 C5C
CONECT      H4C    1 C4C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT      H2C    1 C2C
CONECT      H7C    1 C7C
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
END   
HET    R19             56
HETNAM     R19 ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL-
HETNAM   2 R19 }-METHYL-AMIN
FORMUL      R19    C24 H28 Br1 N1 O2

RESIDUE   R1A     40
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  CA   O
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     4 SD   C3   HE2  HE3
CONECT      C3     3 CE   C2   C4
CONECT      C2     4 C3   C9   C8   N1
CONECT      C9     4 C2   H91  H92  H93
CONECT      C8     4 C2   H81  H82  H83
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C7   C6   N1
CONECT      C7     4 C5   H71  H72  H73
CONECT      C6     4 C5   H61  H62  H63
CONECT      N1     3 C2   C5   O1
CONECT      O1     1 N1
CONECT      O      1 C
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    R1A             40
HETSYN     R1A S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL])
HETSYN   2 R1A  CYSTEINE
HETNAM     R1A 3-{[(2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM
HETNAM   2 R1A -3-YL)METHYL]DISULFANYL}-D-ALANINE
FORMUL      R1A    C12 H21 N2 O3 S2 1+

RESIDUE   R1B     43
CONECT      O1     1 N1
CONECT      N1     3 O1   C2   C5
CONECT      C2     4 N1   C8   C9   C3
CONECT      C8     4 C2   H81  H82  H83
CONECT      C9     4 C2   H91  H92  H93
CONECT      C5     4 N1   C7   C6   C4
CONECT      C7     4 C5   H71  H72  H73
CONECT      C6     4 C5   H61  H62  H63
CONECT      C4     3 C5   C10  C3
CONECT      C10    4 C4  H101 H102 H103
CONECT      C3     3 C2   C4   CE
CONECT      CE     4 C3   SD   HE3  HE2
CONECT      SD     2 CE   SG
CONECT      SG     2 SD   CB
CONECT      CB     4 SG   CA   HB3  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    R1B             43
HETSYN     R1B S-(THIOMETHYL-3-[2,2,4,5,5-PENTAMETHYL PYRROLINE-1-OXYL
HETSYN   2 R1B ]) CYSTEINE
HETNAM     R1B 3-{[(2,2,4,5,5-PENTAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLI
HETNAM   2 R1B UM-3-YL)METHYL]DISULFANYL}-L-ALANINE
FORMUL      R1B    C13 H23 N2 O3 S2 1+

RESIDUE   R1C     71
CONECT      N5     2 RH   C21
CONECT      N6     2 RH   C22
CONECT      C21    3 N5   C22  C38
CONECT      C22    3 N6   C21  C23
CONECT      C23    3 C22  C24  C32
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  C30
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C23  C31  C33
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C21  C33  C37
CONECT      N1     3 RH   C1   C5
CONECT      N2     3 RH   C6   C10
CONECT      N3     3 RH   C11  C15
CONECT      N4     3 RH   C16  C20
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 N2   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N2   C9   H10
CONECT      C11    3 N3   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N3   C14  C16
CONECT      C16    3 N4   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N4   C19  H20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    R1C             71
HETSYN     R1C DELTA-Rhodium(III)- bis-(2,2'-bipyridyl)-5,6-chrysenequ
HETSYN   2 R1C inone diimine
HETNAM     R1C bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-di
HETNAM   2 R1C iminato(2-)-kappa~2~N,N']rhodium(4+)
FORMUL      R1C    C38 H26 N6 Rh1 4+

RESIDUE   R1F     50
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     4 SD   C3   HE2  HE3
CONECT      C3     3 CE   C2   C4
CONECT      C2     4 C3   C9   C8   N1
CONECT      C9     4 C2   H91  H92  H93
CONECT      C8     4 C2   H81  H82  H83
CONECT      N1     3 C2   O1   C5
CONECT      O1     1 N1
CONECT      C4     3 C3   C5   C10
CONECT      C5     4 N1   C4   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C10    3 C4   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HXT    1 OXT
END   
HET    R1F             50
HETSYN     R1F S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL-4-PHENYL PYRROLINE
HETSYN   2 R1F -1-OXYL]) CYSTEINE
HETNAM     R1F 3-{[(2,2,5,5-TETRAMETHYL-1-OXO-4-PHENYL-2,5-DIHYDRO-1H-
HETNAM   2 R1F PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE
FORMUL      R1F    C18 H25 N2 O3 S2 1+

RESIDUE   R1P     25
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  O1'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O1'    2 C1'  P
CONECT      P      4 O1'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    R1P             25
HETNAM     R1P RIBOSE-1-PHOSPHATE
FORMUL      R1P    C5 H11 O8 P1

RESIDUE   R20     21
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   N6
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C1   C8   H4
CONECT      C5     3 C2   N9   H5
CONECT      C7     3 C3   C11  C12
CONECT      C8     3 C4   C11  H8
CONECT      C11    3 C7   C8   H11
CONECT      C12    4 C7  H121 H122 H123
CONECT      N6     2 C2   N10
CONECT      N9     3 C5   N10  HN9
CONECT      N10    2 N6   N9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN9    1 N9
END   
HET    R20             21
HETNAM     R20 4-(3-METHYLPHENYL)-1H-1,2,3-TRIAZOLE
FORMUL      R20    C9 H9 N3

RESIDUE   R22     46
CONECT      C1'    3 C2'  C6'  O7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  C8'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C9'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O7'    2 C1'  C4
CONECT      C8'    4 C3' H8'1 H8'2 H8'3
CONECT      C9'    4 C5' H9'1 H9'2 H9'3
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C3   O8
CONECT      C3     3 C2   C4   I9
CONECT      C4     3 O7'  C3   C5
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   C7
CONECT      C7     4 C6   H71  H72  H73
CONECT      O8     1 C2
CONECT      I9     1 C3
CONECT      C10    4 C5   S11 H101 H102
CONECT      S11    2 C10  C12
CONECT      C12    4 S11  C13 H121 H122
CONECT      C13    3 C12  O14  C17
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  H17
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      HN1    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    R22             46
HETNAM     R22 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETH
HETNAM   2 R22 YL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE
FORMUL      R22    C20 H20 I1 N1 O3 S1

RESIDUE   R23     64
CONECT      C4E    4 C5E  C3E H4E1 H4E2
CONECT      C5E    4 C4E  C6E H5E1 H5E2
CONECT      C6E    4 C5E  N1E H6E1 H6E2
CONECT      N1E    3 C6E  C2E  C1D
CONECT      C2E    4 N1E  C3E H2E1 H2E2
CONECT      C3E    4 C4E  C2E H3E1 H3E2
CONECT      C1D    4 N1E  C4C H1D1 H1D2
CONECT      C4C    3 C1D  C3C  C5C
CONECT      C3C    3 C4C  C2C  H3C
CONECT      C2C    3 C3C  C1C  H2C
CONECT      C1C    3 C2C  C6C  C4B
CONECT      C6C    3 C1C  C5C  H6C
CONECT      C5C    3 C4C  C6C  H5C
CONECT      C4B    4 C1C  C3B  C5B  H4B
CONECT      C3B    4 C4B  C2B H3B1 H3B2
CONECT      C2B    4 C3B  C1B H2B1 H2B2
CONECT      C1B    4 C2B  C6B  N4   H1B
CONECT      C6B    4 C1B  C5B H6B1 H6B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      N4     3 C1B  C1   C1A
CONECT      C1     3 N4   O3   O2
CONECT      O3     2 C1   C1F
CONECT      C1F    3 O3   C6F  C2F
CONECT      C6F    3 C1F  C5F  H6F
CONECT      C5F    3 C6F  C4F  H5F
CONECT      C4F    3 C5F  C3F CL31
CONECT      C3F    3 C4F  C2F  H3F
CONECT      C2F    3 C1F  C3F  H2F
CONECT      C1A    4 N4  H1A1 H1A2 H1A3
CONECT      O2     1 C1
CONECT     CL31    1 C4F
CONECT     H4E1    1 C4E
CONECT     H4E2    1 C4E
CONECT     H5E1    1 C5E
CONECT     H5E2    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H1D1    1 C1D
CONECT     H1D2    1 C1D
CONECT      H3C    1 C3C
CONECT      H2C    1 C2C
CONECT      H6C    1 C6C
CONECT      H5C    1 C5C
CONECT      H4B    1 C4B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      H1B    1 C1B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H6F    1 C6F
CONECT      H5F    1 C5F
CONECT      H3F    1 C3F
CONECT      H2F    1 C2F
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1A3    1 C1A
END   
HET    R23             64
HETNAM     R23 METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]-
HETNAM   2 R23 CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER
FORMUL      R23    C26 H33 Cl1 N2 O2

RESIDUE   R36     80
CONECT      C      3 C8   C14  C2
CONECT      C8     3 C    C9   O1
CONECT      C9     3 C8   C10  C3
CONECT      C10    3 C9   C13 H101
CONECT      C13    3 C10  C14 H131
CONECT      C14    3 C    C13 H141
CONECT      C3     4 C9   H31  H32  H33
CONECT      C2     4 C    H21  H22  H23
CONECT      C16    3 C26  C30  C1
CONECT      C26    3 C16  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  N1   C30
CONECT      N1     3 C29  H11  H12
CONECT      C30    3 C16  C29 H301
CONECT      O1     2 C8   C34
CONECT      C34    4 O1   C25 H341 H342
CONECT      C25    3 C34  O26  N16
CONECT      O26    1 C25
CONECT      N16    3 C25  C17 H161
CONECT      C15    4 O14  C12  C17 H151
CONECT      O14    2 C15 H14O
CONECT      C12    4 C15  C4  H121 H122
CONECT      C4     4 C12  C5   N3   H41
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C11  C7   H61
CONECT      C11    4 C6  H111 H112 H113
CONECT      C7     4 C6   H71  H72  H73
CONECT      N3     3 C4   C1  HN31
CONECT      C1     3 C16  N3   O2
CONECT      O2     1 C1
CONECT      C17    4 N16  C15  C18 H171
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C19  C23 H241
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT     H301    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H161    1 N16
CONECT     H151    1 C15
CONECT     H14O    1 O14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HN31    1 N3
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
END   
HET    R36             80
HETNAM     R36 4-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-H
HETNAM   2 R36 YDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE
FORMUL      R36    C32 H41 N3 O4

RESIDUE   R37     80
CONECT      C      3 C8   C14  C2
CONECT      C8     3 C    C9   O1
CONECT      C9     3 C8   C10  C3
CONECT      C10    3 C9   C13 H101
CONECT      C13    3 C10  C14 H131
CONECT      C14    3 C    C13 H141
CONECT      C3     4 C9   H31  H32  H33
CONECT      C2     4 C    H21  H22  H23
CONECT      C16    3 C26  C30  C1
CONECT      C26    3 C16  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29  N1
CONECT      C29    3 C28  C30 H291
CONECT      N1     3 C28  H11  H12
CONECT      C30    3 C16  C29 H301
CONECT      O1     2 C8   C34
CONECT      C34    4 O1   C25 H341 H342
CONECT      C25    3 C34  O26  N16
CONECT      O26    1 C25
CONECT      N16    3 C25  C17 H161
CONECT      C15    4 O14  C12  C17 H151
CONECT      O14    2 C15 H14O
CONECT      C12    4 C15  C4  H121 H122
CONECT      C4     4 C12  C5   N3   H41
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C11  C7   H61
CONECT      C11    4 C6  H111 H112 H113
CONECT      C7     4 C6   H71  H72  H73
CONECT      N3     3 C4   C1  HN31
CONECT      C1     3 C16  N3   O2
CONECT      O2     1 C1
CONECT      C17    4 N16  C15  C18 H171
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C19  C23 H241
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT     H301    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H161    1 N16
CONECT     H151    1 C15
CONECT     H14O    1 O14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HN31    1 N3
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
END   
HET    R37             80
HETNAM     R37 3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-H
HETNAM   2 R37 YDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE
FORMUL      R37    C32 H41 N3 O4

RESIDUE   R46     55
CONECT      C3A    3 C2A H3A1 H3A2
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C1A    4 C2A  N1  H1A1 H1A2
CONECT      N1     3 C1A  C1B  C1E
CONECT      C1B    4 N1   C2B H1B1 H1B2
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    4 C3B  C5B H4B1 H4B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      C6B    4 C5B  O   H6B1 H6B2
CONECT      O      2 C6B  C1C
CONECT      C1C    3 O    C2C  C6C
CONECT      C2C    3 C1C  C3C  H7C
CONECT      C3C    3 C2C  C4C  H7P
CONECT      N2D    2 C3D  S1D
CONECT      C3D    3 N2D  C4C  C3P
CONECT      C4C    3 C3C  C3D  C5C
CONECT      C5C    3 C4C  C6C  H4C
CONECT      C6C    3 C1C  C5C  H5C
CONECT      C3P    3 C3D  C4D  C7P
CONECT      C4D    3 C3P  C5D  H6D
CONECT      C5D    3 C4D  C6D  H5D
CONECT      S1D    2 N2D  C7P
CONECT      C6D    3 C5D  C7D BR28
CONECT      C7D    3 C6D  C7P  H3D
CONECT      C7P    3 C3P  S1D  C7D
CONECT     BR28    1 C6D
CONECT      C1E    4 N1  H1F1 H1F2 H1F3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H2A    1 C2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H7C    1 C2C
CONECT      H7P    1 C3C
CONECT      H4C    1 C5C
CONECT      H5C    1 C6C
CONECT      H6D    1 C4D
CONECT      H5D    1 C5D
CONECT      H3D    1 C7D
CONECT     H1F1    1 C1E
CONECT     H1F2    1 C1E
CONECT     H1F3    1 C1E
END   
HET    R46             55
HETNAM     R46 N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL}
HETNAM   2 R46 -N-METHYL-2-PROPEN-1-AMINE
FORMUL      R46    C23 H27 Br1 N2 O1 S1

RESIDUE   R4A    114
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CL4
CONECT      CL4    4 OL5  CL3 HL41 HL42
CONECT      CL3    4 CL4  CL2 HL31 HL32
CONECT      CL2    4 CL3  CL1 HL21 HL22
CONECT      CL1    4 CL2  CAL HL11 HL12
CONECT      CAL    3 CL1  CAK  CAM
CONECT      CAK    4 CAL  CAJ  CAB  HAK
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  NAD  HAE
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    4 NAA  CAM  HAN HAN1
CONECT      CAM    3 CAL  CAN  HAM
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HCK HCK1
CONECT      CCJ    4 CCK  CCI  HCJ HCJ1
CONECT      CCI    3 CCJ  CCH  HCI
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HCH
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HCE HCE1
CONECT      CCD    4 CCE  CCC  HCD HCD1
CONECT      CCC    4 CCD  CCB  HCC HCC1
CONECT      CCB    4 CCC  NCA  HCB HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HBK HBK1
CONECT      CBJ    4 CBK  CBI  HBJ HBJ1
CONECT      CBI    4 CBJ  CBH  HBI HBI1
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CBH    4 CBI  CBG  HBH HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HBE HBE1
CONECT      CBD    4 CBE  CBC  HBD HBD1
CONECT      CBC    4 CBD  CBB  HBC HBC1
CONECT      CBB    4 CBC  NBA  HBB HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HL41    1 CL4
CONECT     HL42    1 CL4
CONECT     HL31    1 CL3
CONECT     HL32    1 CL3
CONECT     HL21    1 CL2
CONECT     HL22    1 CL2
CONECT     HL11    1 CL1
CONECT     HL12    1 CL1
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAN    1 CAN
CONECT     HAN1    1 CAN
CONECT      HAM    1 CAM
CONECT      HCK    1 CCK
CONECT     HCK1    1 CCK
CONECT      HCJ    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HCI    1 CCI
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT      HCF    1 CCF
CONECT      HCE    1 CCE
CONECT     HCE1    1 CCE
CONECT      HCD    1 CCD
CONECT     HCD1    1 CCD
CONECT      HCC    1 CCC
CONECT     HCC1    1 CCC
CONECT      HCB    1 CCB
CONECT     HCB1    1 CCB
CONECT      HBK    1 CBK
CONECT     HBK1    1 CBK
CONECT      HBJ    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HBI    1 CBI
CONECT     HBI1    1 CBI
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HBE    1 CBE
CONECT     HBE1    1 CBE
CONECT      HBD    1 CBD
CONECT     HBD1    1 CBD
CONECT      HBC    1 CBC
CONECT     HBC1    1 CBC
CONECT      HBB    1 CBB
CONECT     HBB1    1 CBB
END   
HET    R4A            114
HETNAM     R4A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]{3-
HETNAM   2 R4A [4-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N
HETNAM   3 R4A ~10~)BUTOXY]-N,N-DIMETHYLANILINATO(2-)}RUTHENIUM
FORMUL      R4A    C44 H61 N7 O1 Ru1

RESIDUE   R55     81
CONECT      O22    1 C21
CONECT      C21    3 O22  C14  N23
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N23    3 C21  C31  H23
CONECT      C31    4 N23  C32  C37  H31
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C31  C36  N41  H37
CONECT      N41    3 C37  C42  H41
CONECT      C42    3 N41  O43  C51
CONECT      O43    1 C42
CONECT      C51    3 C42  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C56    3 C51  C55  H56
CONECT      C55    3 C56  C54  H55
CONECT      C54    3 C53  C55  C61
CONECT      C61    3 C54  O62  C71
CONECT      O62    1 C61
CONECT      C71    3 C61  C72  C76
CONECT      C72    3 C71  O99  C73
CONECT      O99    2 C72  H99
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C74  C76  N91
CONECT      C76    3 C71  C75  H76
CONECT      N91    3 C75  C92  C96
CONECT      C92    4 N91  C93 H921 H922
CONECT      C93    4 C92  C94 H931 H932
CONECT      C94    4 C93  C97  C98  C95
CONECT      C97    4 C94 H971 H972 H973
CONECT      C98    4 C94 H981 H982 H983
CONECT      C95    4 C94  C96 H951 H952
CONECT      C96    4 N91  C95 H961 H962
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H23    1 N23
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H41    1 N41
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H56    1 C56
CONECT      H55    1 C55
CONECT      H99    1 O99
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H76    1 C76
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H961    1 C96
CONECT     H962    1 C96
END   
HET    R55             81
HETNAM     R55 N-[4-({4-[5-(4,4-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZO
HETNAM   2 R55 YL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE
FORMUL      R55    C33 H39 N5 O4

RESIDUE   R56     59
CONECT      C1     3 C3   C10  H1
CONECT      C3     3 C1   C5   H3
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C10  H8
CONECT      C10    3 C1   C8   H10
CONECT      C12    4 C7   S15 H121 H122
CONECT      S15    4 C12  O16  O17  N18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      N18    3 S15  C20  HNI
CONECT      C20    4 N18  C22  C30  H20
CONECT      C22    3 C20  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  C37
CONECT      C25    4 N24  C27  S33  H25
CONECT      C27    4 C25  C30 H271 H272
CONECT      C30    4 C20  C27 H301 H302
CONECT      S33    2 C25  C34
CONECT      C34    4 S33  C37 H341 H342
CONECT      C37    4 N24  C34  C39  H37
CONECT      C39    3 C37  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C43  HN
CONECT      C43    4 N41  C46 H431 H432
CONECT      C46    4 C43  C49 H461 H462
CONECT      C49    4 C46  N52 H491 H492
CONECT      N52    3 C49  C54  HN2
CONECT      C54    3 N52  N55  N58
CONECT      N55    3 C54 HN51 HN52
CONECT      N58    2 C54  HN8
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HNI    1 N18
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H37    1 C37
CONECT      HN     1 N41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      HN2    1 N52
CONECT     HN51    1 N55
CONECT     HN52    1 N55
CONECT      HN8    1 N58
END   
HET    R56             59
HETNAM     R56 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3
HETNAM   2 R56 ,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AM
HETNAM   3 R56 IDE
FORMUL      R56    C19 H28 N6 O4 S2

RESIDUE   R5A    115
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CL4
CONECT      CL4    4 OL5  CL3 HL51 HL52
CONECT      CL3    4 CL4  CL2 HL41 HL42
CONECT      CL2    4 CL3  CL1 HL31 HL32
CONECT      CL1    4 CL2  CL0 HL21 HL22
CONECT      CL0    4 CL1  CAG HL11 HL12
CONECT      CAK    3 CAJ  CAB  CA0
CONECT      CAJ    3 CAK  CAI  HAI
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CAI    3 CAJ  CAH  HAJ
CONECT      CAG    3 CL0  CAH  CAF
CONECT      CA0    3 CAK  CAM  HAG
CONECT      CAF    3 CAG  CAE  HAM
CONECT      CAE    3 CAF  NAD  HAN
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    3 NAA  CAM  HAE
CONECT      CAM    3 CA0  CAN  HAF
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HBB HCK1
CONECT      CCJ    4 CCK  CCI  HBC HCJ1
CONECT      CCI    3 CCJ  CCH  HBD
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HBE
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HBH HCE1
CONECT      CCD    4 CCE  CCC  HBI HCD1
CONECT      CCC    4 CCD  CCB  HBJ HCC1
CONECT      CCB    4 CCC  NCA  HBK HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HCB HBK1
CONECT      CBJ    4 CBK  CBI  HCC HBJ1
CONECT      CBI    4 CBJ  CBH  HCD HBI1
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CBH    4 CBI  CBG  HCE HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HCH HBE1
CONECT      CBD    4 CBE  CBC  HCI HBD1
CONECT      CBC    4 CBD  CBB  HCJ HBC1
CONECT      CBB    4 CBC  NBA  HCK HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HL51    1 CL4
CONECT     HL52    1 CL4
CONECT     HL41    1 CL3
CONECT     HL42    1 CL3
CONECT     HL31    1 CL2
CONECT     HL32    1 CL2
CONECT     HL21    1 CL1
CONECT     HL22    1 CL1
CONECT     HL11    1 CL0
CONECT     HL12    1 CL0
CONECT      HAI    1 CAJ
CONECT      HAJ    1 CAI
CONECT      HAG    1 CA0
CONECT      HAM    1 CAF
CONECT      HAN    1 CAE
CONECT      HAE    1 CAN
CONECT      HAF    1 CAM
CONECT      HBB    1 CCK
CONECT     HCK1    1 CCK
CONECT      HBC    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HBD    1 CCI
CONECT      HCG    1 CCG
CONECT      HBE    1 CCH
CONECT      HCF    1 CCF
CONECT      HBH    1 CCE
CONECT     HCE1    1 CCE
CONECT      HBI    1 CCD
CONECT     HCD1    1 CCD
CONECT      HBJ    1 CCC
CONECT     HCC1    1 CCC
CONECT      HBK    1 CCB
CONECT     HCB1    1 CCB
CONECT      HCB    1 CBK
CONECT     HBK1    1 CBK
CONECT      HCC    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HCD    1 CBI
CONECT     HBI1    1 CBI
CONECT      HBG    1 CBG
CONECT      HCE    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HCH    1 CBE
CONECT     HBE1    1 CBE
CONECT      HCI    1 CBD
CONECT     HBD1    1 CBD
CONECT      HCJ    1 CBC
CONECT     HBC1    1 CBC
CONECT      HCK    1 CBB
CONECT     HBB1    1 CBB
END   
HET    R5A            115
HETSYN     R5A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-
HETSYN   2 R5A {[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,
HETSYN   3 R5A N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
HETNAM     R5A RUTHENIUM WIRE, 5 CARBON LINKER
FORMUL      R5A    C45 H61 N7 O1 Ru1

RESIDUE   R5B    115
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CL4
CONECT      CL4    4 OL5  CL3 HL51 HL52
CONECT      CL3    4 CL4  CL2 HL41 HL42
CONECT      CL2    4 CL3  CL1 HL31 HL32
CONECT      CL1    4 CL2  CL0 HL21 HL22
CONECT      CL0    4 CL1  CAG HL11 HL12
CONECT      CAK    3 CAJ  CAB  CA0
CONECT      CAJ    3 CAK  CAI  HAI
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CAI    3 CAJ  CAH  HAJ
CONECT      CAG    3 CL0  CAH  CAF
CONECT      CA0    3 CAK  CAM  HAG
CONECT      CAF    3 CAG  CAE  HAM
CONECT      CAE    3 CAF  NAD  HAN
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    3 NAA  CAM  HAE
CONECT      CAM    3 CA0  CAN  HAF
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HBB HCK1
CONECT      CCJ    4 CCK  CCI  HBC HCJ1
CONECT      CCI    3 CCJ  CCH  HBD
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HBE
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HBH HCE1
CONECT      CCD    4 CCE  CCC  HBI HCD1
CONECT      CCC    4 CCD  CCB  HBJ HCC1
CONECT      CCB    4 CCC  NCA  HBK HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HCB HBK1
CONECT      CBJ    4 CBK  CBI  HCC HBJ1
CONECT      CBI    4 CBJ  CBH  HCD HBI1
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CBH    4 CBI  CBG  HCE HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HCH HBE1
CONECT      CBD    4 CBE  CBC  HCI HBD1
CONECT      CBC    4 CBD  CBB  HCJ HBC1
CONECT      CBB    4 CBC  NBA  HCK HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HL51    1 CL4
CONECT     HL52    1 CL4
CONECT     HL41    1 CL3
CONECT     HL42    1 CL3
CONECT     HL31    1 CL2
CONECT     HL32    1 CL2
CONECT     HL21    1 CL1
CONECT     HL22    1 CL1
CONECT     HL11    1 CL0
CONECT     HL12    1 CL0
CONECT      HAI    1 CAJ
CONECT      HAJ    1 CAI
CONECT      HAG    1 CA0
CONECT      HAM    1 CAF
CONECT      HAN    1 CAE
CONECT      HAE    1 CAN
CONECT      HAF    1 CAM
CONECT      HBB    1 CCK
CONECT     HCK1    1 CCK
CONECT      HBC    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HBD    1 CCI
CONECT      HCG    1 CCG
CONECT      HBE    1 CCH
CONECT      HCF    1 CCF
CONECT      HBH    1 CCE
CONECT     HCE1    1 CCE
CONECT      HBI    1 CCD
CONECT     HCD1    1 CCD
CONECT      HBJ    1 CCC
CONECT     HCC1    1 CCC
CONECT      HBK    1 CCB
CONECT     HCB1    1 CCB
CONECT      HCB    1 CBK
CONECT     HBK1    1 CBK
CONECT      HCC    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HCD    1 CBI
CONECT     HBI1    1 CBI
CONECT      HBG    1 CBG
CONECT      HCE    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HCH    1 CBE
CONECT     HBE1    1 CBE
CONECT      HCI    1 CBD
CONECT     HBD1    1 CBD
CONECT      HCJ    1 CBC
CONECT     HBC1    1 CBC
CONECT      HCK    1 CBB
CONECT     HBB1    1 CBB
END   
HET    R5B            115
HETSYN     R5B BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-
HETSYN   2 R5B {[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,
HETSYN   3 R5B N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
HETNAM     R5B RUTHENIUM WIRE WC5
FORMUL      R5B    C45 H61 N7 O1 Ru1

RESIDUE   R5P     27
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    R5P             27
HETNAM     R5P RIBOSE-5-PHOSPHATE
FORMUL      R5P    C5 H13 O8 P1

RESIDUE   R64     54
CONECT      O1     2 C2   C9
CONECT      C2     3 O1   C3   C10
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 O1   C4   C8
CONECT      C10    3 C2   O30  C31
CONECT      O30    1 C10
CONECT      C31    3 C10  N32  N35
CONECT      N32    3 C31  C30  C33
CONECT      C30    4 N32 H301 H302 H303
CONECT      C33    3 N32  C34 HC33
CONECT      C34    3 C33  N35 HC34
CONECT      N35    2 C31  C34
CONECT      C11    4 C3  H111 H112 H113
CONECT      O12    2 C5   C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20 HC19
CONECT      C20    3 C19  C21 HC20
CONECT      C21    3 C20  N22 HC21
CONECT      N22    2 C21  C23
CONECT      C23    3 C18  N22 HC23
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     HC33    1 C33
CONECT     HC34    1 C34
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN16    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HC19    1 C19
CONECT     HC20    1 C20
CONECT     HC21    1 C21
CONECT     HC23    1 C23
END   
HET    R64             54
HETNAM     R64 (1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-
HETNAM   2 R64 YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE
FORMUL      R64    C23 H24 N4 O3

RESIDUE   R68     81
CONECT      O22    1 C21
CONECT      C21    3 O22  C14  N23
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N23    3 C21  C31  H23
CONECT      C31    4 N23  C32  C37  H31
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C31  C36  N41  H37
CONECT      N41    3 C37  C42  H41
CONECT      C42    3 N41  O43  C51
CONECT      O43    1 C42
CONECT      C51    3 C42  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C56    3 C51  C55  H56
CONECT      C55    3 C56  C54  H55
CONECT      C54    3 C53  C55  C61
CONECT      C61    3 C54  O62  C71
CONECT      O62    1 C61
CONECT      C71    3 C61  C72  C76
CONECT      C72    3 C71  O82  C73
CONECT      O82    2 C72  H82
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C74  C76  C91
CONECT      C76    3 C71  C75  F89
CONECT      F89    1 C76
CONECT      C91    4 C75  C92  N96  H91
CONECT      C92    4 C91  C97  C98  C93
CONECT      C97    4 C92 H971 H972 H973
CONECT      C98    4 C92 H981 H982 H983
CONECT      C93    4 C92  C94 H931 H932
CONECT      C94    4 C93  C95 H941 H942
CONECT      C95    4 C94  N96 H951 H952
CONECT      N96    3 C91  C95  H96
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H23    1 N23
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H41    1 N41
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H56    1 C56
CONECT      H55    1 C55
CONECT      H82    1 O82
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H91    1 C91
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT      H96    1 N96
END   
HET    R68             81
HETNAM     R68 N-{4-[(4-{3-[(2R)-3,3-DIMETHYLPIPERIDIN-2-YL]-2-FLUORO-
HETNAM   2 R68 6-HYDROXYBENZOYL}BENZOYL)AMINO]AZEPAN-3-YL}ISONICOTINAM
HETNAM   3 R68 IDE
FORMUL      R68    C33 H38 F1 N5 O4

RESIDUE   R69     68
CONECT      O22    1 C21
CONECT      C21    3 O22  C14  N23
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N23    3 C21  C31  H23
CONECT      C31    4 N23  C32  C37  H31
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C31  C36  N41  H37
CONECT      N41    3 C37  C42  H41
CONECT      C42    3 N41  O43  C51
CONECT      O43    1 C42
CONECT      C51    3 C42  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C56    3 C51  C55  H56
CONECT      C55    3 C56  C54  H55
CONECT      C54    3 C53  C55  C61
CONECT      C61    3 C54  O62  C71
CONECT      O62    1 C61
CONECT      C71    3 C61  C72  C76
CONECT      C72    3 C71  O92  C73
CONECT      O92    2 C72  H92
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C76    3 C71  C75  H76
CONECT      C75    3 C74  C76  N95
CONECT      N95    3 C75  C98  C99
CONECT      C98    4 N95 H981 H982 H983
CONECT      C99    4 N95 H991 H992 H993
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H23    1 N23
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H41    1 N41
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H56    1 C56
CONECT      H55    1 C55
CONECT      H92    1 O92
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H76    1 C76
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT     H991    1 C99
CONECT     H992    1 C99
CONECT     H993    1 C99
END   
HET    R69             68
HETNAM     R69 N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AM
HETNAM   2 R69 INO)AZEPAN-3-YL]ISONICOTINAMIDE
FORMUL      R69    C28 H31 N5 O4

RESIDUE   R6A    118
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CL4
CONECT      CL4    4 OL5  CL3 HL61 HL62
CONECT      CL3    4 CL4  CL2 HL51 HL52
CONECT      CL2    4 CL3  CL1 HL41 HL42
CONECT      CL1    4 CL2  CL0 HL31 HL32
CONECT      CAK    3 CAJ  CAB  CA0
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CA0    3 CAK  CAM  CL5
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  NAD  HAE
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    3 NAA  CAM  HAN
CONECT      CAM    3 CA0  CAN  HAM
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HCK HCK1
CONECT      CCJ    4 CCK  CCI  HCJ HCJ1
CONECT      CCI    3 CCJ  CCH  HCI
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HCH
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HCE HCE1
CONECT      CCD    4 CCE  CCC  HCD HCD1
CONECT      CCC    4 CCD  CCB  HCC HCC1
CONECT      CCB    4 CCC  NCA  HCB HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HBK HBK1
CONECT      CL0    4 CL1  CL5 HL21 HL22
CONECT      CBJ    4 CBK  CBI  HBJ HBJ1
CONECT      CBI    4 CBJ  CBH  HBI HBI1
CONECT      CL5    4 CA0  CL0 HL11 HL12
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CBH    4 CBI  CBG  HBH HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HBE HBE1
CONECT      CBD    4 CBE  CBC  HBD HBD1
CONECT      CBC    4 CBD  CBB  HBC HBC1
CONECT      CBB    4 CBC  NBA  HBB HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HL61    1 CL4
CONECT     HL62    1 CL4
CONECT     HL51    1 CL3
CONECT     HL52    1 CL3
CONECT     HL41    1 CL2
CONECT     HL42    1 CL2
CONECT     HL31    1 CL1
CONECT     HL32    1 CL1
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HCK    1 CCK
CONECT     HCK1    1 CCK
CONECT      HCJ    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HCI    1 CCI
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT      HCF    1 CCF
CONECT      HCE    1 CCE
CONECT     HCE1    1 CCE
CONECT      HCD    1 CCD
CONECT     HCD1    1 CCD
CONECT      HCC    1 CCC
CONECT     HCC1    1 CCC
CONECT      HCB    1 CCB
CONECT     HCB1    1 CCB
CONECT      HBK    1 CBK
CONECT     HBK1    1 CBK
CONECT     HL21    1 CL0
CONECT     HL22    1 CL0
CONECT      HBJ    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HBI    1 CBI
CONECT     HBI1    1 CBI
CONECT     HL11    1 CL5
CONECT     HL12    1 CL5
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HBE    1 CBE
CONECT     HBE1    1 CBE
CONECT      HBD    1 CBD
CONECT     HBD1    1 CBD
CONECT      HBC    1 CBC
CONECT     HBC1    1 CBC
CONECT      HBB    1 CBB
CONECT     HBB1    1 CBB
END   
HET    R6A            118
HETSYN     R6A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-
HETSYN   2 R6A {[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,
HETSYN   3 R6A N~10~)HEXYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
HETNAM     R6A RUTHENIUM WIRE, 6 CARBON LINKER
FORMUL      R6A    C46 H63 N7 O1 Ru1

RESIDUE   R6C     51
CONECT      OAP    2 CAQ  HAP
CONECT      CAQ    4 OAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAK  NAS  HAR
CONECT      CAK    4 CAR  CAI HAK1 HAK2
CONECT      CAI    4 CAK HAI1 HAI2 HAI3
CONECT      NAS    3 CAR  CAT  HAS
CONECT      CAT    3 NAS  NAU  NAL
CONECT      NAU    2 CAT  CAV
CONECT      CAV    3 NAU  NAW  CAN
CONECT      NAW    3 CAV  CAZ  CAX
CONECT      CAZ    4 NAW  CAY  CBA  HAZ
CONECT      CAY    4 CAZ HAY1 HAY2 HAY3
CONECT      CBA    4 CAZ HBA1 HBA2 HBA3
CONECT      CAX    3 NAW  NAO  HAX
CONECT      CAN    3 CAV  NAO  CAM
CONECT      NAO    2 CAX  CAN
CONECT      NAL    2 CAT  CAM
CONECT      CAM    3 CAN  NAL  OAJ
CONECT      OAJ    2 CAM  CAD
CONECT      CAD    4 OAJ  CAE HAD1 HAD2
CONECT      CAE    3 CAD  CAG  CAB
CONECT      CAG    3 CAE  CAH  HAG
CONECT      CAH    3 CAG  CAF  HAH
CONECT      CAF    3 CAH  CAC  HAF
CONECT      CAC    3 CAF  CAB  HAC
CONECT      CAB    3 CAE  CAC  HAB
CONECT      HAP    1 OAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAR    1 CAR
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HAS    1 NAS
CONECT      HAZ    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT      HAX    1 CAX
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
END   
HET    R6C             51
HETSYN     R6C O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PUR
HETSYN   2 R6C IN-2-YLAMINO)-BUTAN-1-OL
HETNAM     R6C (2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}
HETNAM   2 R6C BUTAN-1-OL
FORMUL      R6C    C19 H25 N5 O2

RESIDUE   R71     55
CONECT      C8     3 C7   C13  C9
CONECT      C7     3 C8   O21  C1
CONECT      O21    1 C7
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   F22  C5
CONECT      F22    1 C6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O14  C3
CONECT      O14    2 C4   C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N24 H201 H202
CONECT      N24    3 C20  C27  C25
CONECT      C27    4 N24 H271 H272 H273
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    3 C25  C29  H26
CONECT      C29    3 C26 H291 H292
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12 BR23  C10
CONECT     BR23    1 C11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      H5     1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    R71             55
HETSYN     R71 R048-8071
HETNAM     R71 [4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4
HETNAM   2 R71 -BROMOPHENYL)METHANONE
FORMUL      R71    C23 H27 Br1 F1 N1 O2

RESIDUE   R79     55
CONECT      C3A    3 C2A H3A1 H3A2
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C1A    4 C2A  N1  H1A1 H1A2
CONECT      N1     3 C1A  C1B  C1E
CONECT      C1B    4 N1   C2B H1B1 H1B2
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    4 C3B  C5B H4B1 H4B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      C6B    4 C5B  O   H6B1 H6B2
CONECT      O      2 C6B  C6C
CONECT      C6C    3 O    C7C  C5C
CONECT      C7C    3 C6C  C7P  H7C
CONECT      C7P    3 C7C  S1C  C3P
CONECT      S1C    2 C7P  N2C
CONECT      N2C    2 S1C  C3C
CONECT      C3C    3 N2C  C3P  C1D
CONECT      C3P    3 C7P  C3C  C4C
CONECT      C4C    3 C3P  C5C  H4C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C1D    3 C3C  C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C3D BR27
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT     BR27    1 C4D
CONECT      C1E    4 N1  H1F1 H1F2 H1F3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H2A    1 C2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H7C    1 C7C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT     H1F1    1 C1E
CONECT     H1F2    1 C1E
CONECT     H1F3    1 C1E
END   
HET    R79             55
HETNAM     R79 N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HE
HETNAM   2 R79 XYL)-N-METHYLPROP-2-EN-1-AMINE
FORMUL      R79    C23 H27 Br1 N2 O1 S1

RESIDUE   R7A     40
CONECT      OXT    2 C    HO
CONECT      C      3 OXT  CA   O
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     4 SD   C3   HE2  HE3
CONECT      C3     3 CE   C2   C4
CONECT      C2     4 C3   C9   C8   N1
CONECT      C9     4 C2   H91  H92  H93
CONECT      C8     4 C2   H81  H82  H83
CONECT      C4     3 C3   BR4  C5
CONECT      BR4    1 C4
CONECT      C5     4 C4   C6   C7   N1
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      N1     3 C2   C5   O1
CONECT      O1     1 N1
CONECT      O      1 C
CONECT      HO     1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    R7A             40
HETSYN     R7A S-(THIOMETHYL-3-[4-BROMO-2,2,5,5-TETRAMETHYL PYRROLINE-
HETSYN   2 R7A 1-OXYL])CYSTEINE
HETNAM     R7A 3-S-[(4-BROMO-2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-
HETNAM   2 R7A PYRROL-3-YL)METHYL]SULFANYL-L-CYSTEINE
FORMUL      R7A    C12 H20 Br1 N2 O3 S2 1+

RESIDUE   R7U    121
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CL4
CONECT      CL4    4 OL5  CL3 HL71 HL72
CONECT      CL3    4 CL4  CL2 HL61 HL62
CONECT      CL2    4 CL3  CL1 HL51 HL52
CONECT      CL1    4 CL2  CL0 HL41 HL42
CONECT      CAK    3 CAJ  CAB  CA0
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CA0    3 CAK  CAM  CL6
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  NAD  HAE
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    3 NAA  CAM  HAN
CONECT      CAM    3 CA0  CAN  HAM
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HCB HCK1
CONECT      CCJ    4 CCK  CCI  HCC HCJ1
CONECT      CCI    3 CCJ  CCH  HCD
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HCE
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HCH HCE1
CONECT      CCD    4 CCE  CCC  HCI HCD1
CONECT      CCC    4 CCD  CCB  HCJ HCC1
CONECT      CCB    4 CCC  NCA  HCK HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HBB HBK1
CONECT      CL0    4 CL1  CL5 HL31 HL32
CONECT      CBJ    4 CBK  CBI  HBC HBJ1
CONECT      CBI    4 CBJ  CBH  HBD HBI1
CONECT      CL6    4 CA0  CL5 HL11 HL12
CONECT      CL5    4 CL0  CL6 HL21 HL22
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CBH    4 CBI  CBG  HBE HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HBH HBE1
CONECT      CBD    4 CBE  CBC  HBI HBD1
CONECT      CBC    4 CBD  CBB  HBJ HBC1
CONECT      CBB    4 CBC  NBA  HBK HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HL71    1 CL4
CONECT     HL72    1 CL4
CONECT     HL61    1 CL3
CONECT     HL62    1 CL3
CONECT     HL51    1 CL2
CONECT     HL52    1 CL2
CONECT     HL41    1 CL1
CONECT     HL42    1 CL1
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HCB    1 CCK
CONECT     HCK1    1 CCK
CONECT      HCC    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HCD    1 CCI
CONECT      HCG    1 CCG
CONECT      HCE    1 CCH
CONECT      HCF    1 CCF
CONECT      HCH    1 CCE
CONECT     HCE1    1 CCE
CONECT      HCI    1 CCD
CONECT     HCD1    1 CCD
CONECT      HCJ    1 CCC
CONECT     HCC1    1 CCC
CONECT      HCK    1 CCB
CONECT     HCB1    1 CCB
CONECT      HBB    1 CBK
CONECT     HBK1    1 CBK
CONECT     HL31    1 CL0
CONECT     HL32    1 CL0
CONECT      HBC    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HBD    1 CBI
CONECT     HBI1    1 CBI
CONECT     HL11    1 CL6
CONECT     HL12    1 CL6
CONECT     HL21    1 CL5
CONECT     HL22    1 CL5
CONECT      HBG    1 CBG
CONECT      HBE    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HBH    1 CBE
CONECT     HBE1    1 CBE
CONECT      HBI    1 CBD
CONECT     HBD1    1 CBD
CONECT      HBJ    1 CBC
CONECT     HBC1    1 CBC
CONECT      HBK    1 CBB
CONECT     HBB1    1 CBB
END   
HET    R7U            121
HETSYN     R7U BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-
HETSYN   2 R7U {[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,
HETSYN   3 R7U N~10~)HEPTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
HETNAM     R7U RUTHENIUM WIRE, 7 CARBON LINKER
FORMUL      R7U    C47 H65 N7 O1 Ru1

RESIDUE   R86     72
CONECT      C48    4 O47 H481 H482 H483
CONECT      O47    2 C48  C44
CONECT      C44    3 O47  C45  C43
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C41  H46
CONECT      C43    3 C44  C42  H43
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C46  C42  C38
CONECT      C38    4 C41  C37 H381 H382
CONECT      C37    4 C38  N35 H371 H372
CONECT      N35    3 C37  C33 HN35
CONECT      C33    3 N35  O34  C32
CONECT      O34    1 C33
CONECT      C32    4 C33  C25 H321 H322
CONECT      C25    4 C32  C26  N24  H25
CONECT      C26    4 C25  N21 H261 H262
CONECT      N24    3 C25  C27  C23
CONECT      C27    3 N24  O28  C29
CONECT      O28    1 C27
CONECT      C29    4 C27  C31  C30  H29
CONECT      C31    4 C29 H311 H312 H313
CONECT      C30    4 C29 H301 H302 H303
CONECT      C23    4 N24  C22 H231 H232
CONECT      C22    4 C23  N21 H221 H222
CONECT      N21    3 C26  C22  C13
CONECT      C13    3 N21  N12  C14
CONECT      N12    2 C13  C11
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C17  N16
CONECT      C17    4 C15 H171 H172 H173
CONECT      N16    2 C15  C11
CONECT      C11    3 N12  N16  N3
CONECT      N3     3 C11  C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H43    1 C43
CONECT      H42    1 C42
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     HN35    1 N35
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
END   
HET    R86             72
HETNAM     R86 2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]
HETNAM   2 R86 -1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHY
HETNAM   3 R86 L]ACETAMIDE
FORMUL      R86    C27 H35 N7 O3

RESIDUE   R88     47
CONECT      C1A    3 C1   C6A  C2A
CONECT      C1     3 C1A  O2   C1B
CONECT      O2     1 C1
CONECT      C1B    3 C1   C6B  C2B
CONECT      C6B    3 C1B  C5B  H6
CONECT      C5B    3 C6B  C4B  H5
CONECT      C4B    3 C5B  C3B  O1C
CONECT      C2C    4 C3C  O1C H151 H152
CONECT      C3C    3 C2C  C4C  H16
CONECT      C4C    3 C3C  C5C  H17
CONECT      C5C    4 C4C  N1D H201 H202
CONECT      N1D    3 C5C  C1F  C1E
CONECT      C1F    4 N1D H271 H272 H273
CONECT      C1E    4 N1D  C2E  C3E  H25
CONECT      C2E    4 C1E  C3E H261 H262
CONECT      C3B    3 C4B  C2B  H3
CONECT      C2B    3 C1B  C3B  H2
CONECT      C6A    3 C1A  C5A  H13
CONECT      C5A    3 C6A  C4A  H12
CONECT      C4A    3 C5A BR23  C3A
CONECT      O1C    2 C4B  C2C
CONECT      C3E    4 C1E  C2E H3E1 H3E2
CONECT     BR23    1 C4A
CONECT      C3A    3 C4A  C2A  H10
CONECT      C2A    3 C1A  C3A  H9
CONECT      H6     1 C6B
CONECT      H5     1 C5B
CONECT     H151    1 C2C
CONECT     H152    1 C2C
CONECT      H16    1 C3C
CONECT      H17    1 C4C
CONECT     H201    1 C5C
CONECT     H202    1 C5C
CONECT     H271    1 C1F
CONECT     H272    1 C1F
CONECT     H273    1 C1F
CONECT      H25    1 C1E
CONECT     H261    1 C2E
CONECT     H262    1 C2E
CONECT      H3     1 C3B
CONECT      H2     1 C2B
CONECT      H13    1 C6A
CONECT      H12    1 C5A
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT      H10    1 C3A
CONECT      H9     1 C2A
END   
HET    R88             47
HETNAM     R88 (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BU
HETNAM   2 R88 T-2-ENYL}OXY)PHENYL]METHANONE
FORMUL      R88    C21 H22 Br1 N1 O2

RESIDUE   R94     75
CONECT      O62    1 C61
CONECT      C61    3 O62  C71  C54
CONECT      C71    3 C61  C72  C76
CONECT      C72    3 C71  C73  O92
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C74  N91  C76
CONECT      N91    3 C75  C92  C96
CONECT      C92    4 N91  C93 H921 H922
CONECT      C93    4 C92  C94 H931 H932
CONECT      C94    4 C93  C95 H941 H942
CONECT      C95    4 C94  C96 H951 H952
CONECT      C96    4 N91  C95 H961 H962
CONECT      C76    3 C71  C75  H76
CONECT      O92    2 C72  H92
CONECT      C54    3 C61  C55  C53
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C51  H56
CONECT      C53    3 C54  C52  H53
CONECT      C52    3 C53  C51  H52
CONECT      C51    3 C56  C52  C42
CONECT      C42    3 C51  O43  N41
CONECT      O43    1 C42
CONECT      N41    3 C42  C37  H41
CONECT      C37    4 N41  C36  C31  H37
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  N33 H341 H342
CONECT      N33    3 C34  C32  H33
CONECT      C32    4 N33  C31 H321 H322
CONECT      C31    4 C37  C32  N23  H31
CONECT      N23    3 C31  C21  H23
CONECT      C21    3 N23  O22  C14
CONECT      O22    1 C21
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H961    1 C96
CONECT     H962    1 C96
CONECT      H76    1 C76
CONECT      H92    1 O92
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H53    1 C53
CONECT      H52    1 C52
CONECT      H41    1 N41
CONECT      H37    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H33    1 N33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H23    1 N23
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    R94             75
HETNAM     R94 N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMI
HETNAM   2 R94 NO}AZEPAN-3-YL)ISONICOTINAMIDE
FORMUL      R94    C31 H35 N5 O4

RESIDUE   R96     81
CONECT      O22    1 C21
CONECT      C21    3 O22  C14  N23
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N23    3 C21  C31  H23
CONECT      C31    4 N23  C32  C37  H31
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C31  C36  N41  H37
CONECT      N41    3 C37  C42  H41
CONECT      C42    3 N41  O43  C51
CONECT      O43    1 C42
CONECT      C51    3 C42  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C56    3 C51  C55  H56
CONECT      C55    3 C56  C54  H55
CONECT      C54    3 C53  C55  C61
CONECT      C61    3 C54  O62  C71
CONECT      O62    1 C61
CONECT      C71    3 C61  C72  C76
CONECT      C72    3 C71  O92  C73
CONECT      O92    2 C72  H92
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C76    3 C71  C75  H76
CONECT      C75    3 C74  C76  N91
CONECT      N91    3 C75  C92  C96
CONECT      C92    4 N91  C93 H921 H922
CONECT      C93    4 C92  C94 H931 H932
CONECT      C94    4 C93  C95 H941 H942
CONECT      C95    4 C94  C97  C98  C96
CONECT      C97    4 C95 H971 H972 H973
CONECT      C98    4 C95 H981 H982 H983
CONECT      C96    4 N91  C95 H961 H962
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H23    1 N23
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H41    1 N41
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H56    1 C56
CONECT      H55    1 C55
CONECT      H92    1 O92
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H76    1 C76
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT     H961    1 C96
CONECT     H962    1 C96
END   
HET    R96             81
HETNAM     R96 N-[4-({4-[5-(3,3-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZO
HETNAM   2 R96 YL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE
FORMUL      R96    C33 H39 N5 O4

RESIDUE   R99     54
CONECT      C1     3 O7   O6   C2
CONECT      O7     1 C1
CONECT      O6     2 C1   HO6
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O8   C4   H31
CONECT      O8     2 C3   HO8
CONECT      C4     3 C3   O9   N5
CONECT      O9     1 C4
CONECT      N5     3 C4   C10  HN5
CONECT      C10    4 N5   C12  C11 H101
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C11    3 C10  N20  O26
CONECT      N20    3 C11  C21  H20
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C25  C24 H231
CONECT      C25    4 C23 H251 H252 H253
CONECT      C24    4 C23 H241 H242 H243
CONECT      O26    1 C11
CONECT      HO6    1 O6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      HO8    1 O8
CONECT      HN5    1 N5
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT      H20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    R99             54
HETSYN     R99 WRR-99
HETNAM     R99 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-HOMOPHENYLALANYL-AM
HETNAM   2 R99 INO-2-METHYLBUTANE
FORMUL      R99    C19 H28 N2 O5

RESIDUE   R9A    127
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CL4
CONECT      CL4    4 OL5  CL3 HL91 HL92
CONECT      CL3    4 CL4  CL2 HL81 HL82
CONECT      CL2    4 CL3  CL1 HL71 HL72
CONECT      CL1    4 CL2  CL0 HL61 HL62
CONECT      CAK    3 CAJ  CAB  CA0
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CA0    3 CAK  CAM  CL8
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  NAD  HAE
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    3 NAA  CAM  HAN
CONECT      CAM    3 CA0  CAN  HAM
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HCK HCK1
CONECT      CCJ    4 CCK  CCI  HCJ HCJ1
CONECT      CCI    3 CCJ  CCH  HCI
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HCH
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HCE HCE1
CONECT      CCD    4 CCE  CCC  HCD HCD1
CONECT      CCC    4 CCD  CCB  HCC HCC1
CONECT      CCB    4 CCC  NCA  HCB HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HBK HBK1
CONECT      CL0    4 CL1  CL5 HL51 HL52
CONECT      CBJ    4 CBK  CBI  HBJ HBJ1
CONECT      CBI    4 CBJ  CBH  HBI HBI1
CONECT      CL6    4 CL7  CL5 HL31 HL32
CONECT      CL7    4 CL6  CL8 HL21 HL22
CONECT      CL5    4 CL0  CL6 HL41 HL42
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CL8    4 CA0  CL7 HL11 HL12
CONECT      CBH    4 CBI  CBG  HBH HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HBE HBE1
CONECT      CBD    4 CBE  CBC  HBD HBD1
CONECT      CBC    4 CBD  CBB  HBC HBC1
CONECT      CBB    4 CBC  NBA  HBB HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HL91    1 CL4
CONECT     HL92    1 CL4
CONECT     HL81    1 CL3
CONECT     HL82    1 CL3
CONECT     HL71    1 CL2
CONECT     HL72    1 CL2
CONECT     HL61    1 CL1
CONECT     HL62    1 CL1
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HCK    1 CCK
CONECT     HCK1    1 CCK
CONECT      HCJ    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HCI    1 CCI
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT      HCF    1 CCF
CONECT      HCE    1 CCE
CONECT     HCE1    1 CCE
CONECT      HCD    1 CCD
CONECT     HCD1    1 CCD
CONECT      HCC    1 CCC
CONECT     HCC1    1 CCC
CONECT      HCB    1 CCB
CONECT     HCB1    1 CCB
CONECT      HBK    1 CBK
CONECT     HBK1    1 CBK
CONECT     HL51    1 CL0
CONECT     HL52    1 CL0
CONECT      HBJ    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HBI    1 CBI
CONECT     HBI1    1 CBI
CONECT     HL31    1 CL6
CONECT     HL32    1 CL6
CONECT     HL21    1 CL7
CONECT     HL22    1 CL7
CONECT     HL41    1 CL5
CONECT     HL42    1 CL5
CONECT      HBG    1 CBG
CONECT     HL11    1 CL8
CONECT     HL12    1 CL8
CONECT      HBH    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HBE    1 CBE
CONECT     HBE1    1 CBE
CONECT      HBD    1 CBD
CONECT     HBD1    1 CBD
CONECT      HBC    1 CBC
CONECT     HBC1    1 CBC
CONECT      HBB    1 CBB
CONECT     HBB1    1 CBB
END   
HET    R9A            127
HETSYN     R9A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-
HETSYN   2 R9A {[9-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,
HETSYN   3 R9A N~10~)NONYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
HETNAM     R9A RUTHENIUM WIRE, 9 CARBON LINKER
FORMUL      R9A    C49 H69 N7 O1 Ru1

RESIDUE   RA2     51
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N11
CONECT      C3     3 C2   C4   N12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C5   O49  O50
CONECT      N11    3 C2   C29  C32
CONECT      N12    3 C3   C13  H12
CONECT      C13    4 N12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      C21    4 C13  C23 H211 H212
CONECT      C23    4 C21 H231 H232 H233
CONECT      C29    4 N11  C30  C38  C42
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 N11  C31  O37
CONECT      O37    1 C32
CONECT      C38    4 C29  O39 H381 H282
CONECT      O39    2 C38  H39
CONECT      C42    4 C29  O43 H421 H422
CONECT      O43    2 C42  H43
CONECT      O49    2 C10  H49
CONECT      O50    1 C10
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H381    1 C38
CONECT     H282    1 C38
CONECT      H39    1 O39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 O43
xxCONECT      H49    1 O49
END   
HET    RA2             51
HETNAM     RA2 1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYME
HETNAM   2 RA2 THYL)PYRROLIDIN-2-ONE
FORMUL      RA2    C18 H26 N2 O5

RESIDUE   RA4     70
CONECT      C27    3 C26  C28  C35
CONECT      C26    3 C27  O25  N24
CONECT      O25    1 C26
CONECT      N24    3 C26  C23  H24
CONECT      C23    4 N24  C22  C18  H23
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20  C19  H21
CONECT      C20    4 C21 H201 H202 H203
CONECT      C19    4 C21 H191 H192 H193
CONECT      C18    3 C23  O17  N16
CONECT      O17    1 C18
CONECT      N16    3 C18  C15  C12
CONECT      C15    4 N16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 N16  C13  C11  H12
CONECT      C11    3 C12  O10  N9
CONECT      O10    1 C11
CONECT      N9     3 C11  C8   HN9
CONECT      C8     4 N9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   N4   H51  H52
CONECT      N4     3 C5   C2   HN4
CONECT      C2     3 N4   N1   N3
CONECT      N1     2 C2   HN1
CONECT      N3     3 C2  HN31 HN32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  N31  C34
CONECT      N31    3 C30  O32  O33
CONECT      O32    1 N31
CONECT      O33    1 N31
CONECT      C34    3 C30  C35  H34
CONECT      C35    3 C27  C34  H35
CONECT      H24    1 N24
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H12    1 C12
CONECT      HN9    1 N9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN4    1 N4
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    RA4             70
HETSYN     RA4 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAM
HETSYN   2 RA4 INO)BUTANE
HETNAM     RA4 N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]A
HETNAM   2 RA4 MINO}BUTYL)-L-PROLINAMIDE
FORMUL      RA4    C23 H35 N7 O5

RESIDUE   RA8     72
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   N4
CONECT      N3     3 C2  HN31 HN32
CONECT      N4     3 C2   C6   HN4
CONECT      C6     4 N4   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9   C5   H10
CONECT      C5     3 N10  O12  C11
CONECT      O12    1 C5
CONECT      C11    4 C5   N16  C13  H11
CONECT      N16    3 C11  C18  C17
CONECT      C18    3 N16  O24  C19
CONECT      O24    1 C18
CONECT      C19    4 C18  N25  C20  H19
CONECT      N25    3 C19  S26  H25
CONECT      S26    4 N25  O15  O29  C27
CONECT      O15    1 S26
CONECT      O29    1 S26
CONECT      C27    4 S26  C30 H271 H272
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C23  C22  H21
CONECT      C23    4 C21 H231 H232 H233
CONECT      C22    4 C21 H221 H222 H223
CONECT      C17    4 N16  C14 H171 H172
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C17  C13 H141 H142
CONECT      C30    3 C27  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H19    1 C19
CONECT      H25    1 N25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    RA8             72
HETSYN     RA8 1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLY
HETSYN   2 RA8 LAMINO)BUTANE
HETNAM     RA8 N-(BENZYLSULFONYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]A
HETNAM   2 RA8 MINO}BUTYL)-L-PROLINAMIDE
FORMUL      RA8    C23 H38 N6 O4 S1

RESIDUE   RAA     23
CONECT      C1     4 C2   O5   O1   HC1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5  HC61 HC62 HC63
CONECT      O1     2 C1   HO1
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HO1    1 O1
END   
HET    RAA             23
HETNAM     RAA ALPHA-RHAMNOSE
FORMUL      RAA    C6 H12 O5

RESIDUE   RAB     32
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
END   
HET    RAB             32
HETSYN     RAB 9-BETA-D-ARABINOFURANOSYL-ADENINE
HETNAM     RAB 2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN
HETNAM   2 RAB -3,4-DIOL
FORMUL      RAB    C10 H13 N5 O4

RESIDUE   RAC     43
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C3   N1   O1
CONECT      N1     3 C7   C8   C9
CONECT      C8     4 N1  HC81 HC82 HC83
CONECT      C9     4 N1  HC91 HC92 HC93
CONECT      O1     1 C7
CONECT      N2     3 C4   C10  HN2
CONECT      C10    3 N2   O2   O3
CONECT      O2     1 C10
CONECT      O3     2 C10  C11
CONECT      C11    4 O3   C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14 H13C
CONECT      C14    3 C13  C15 H14C
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 H16C
CONECT      C17    3 C12  C16 H17C
CONECT      C18    3 C15  O4   O5
CONECT      O4     2 C18  HO4
CONECT      O5     1 C18
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H13C    1 C13
CONECT     H14C    1 C14
CONECT     H16C    1 C16
CONECT     H17C    1 C17
CONECT      HO4    1 O4
END   
HET    RAC             43
HETNAM     RAC 4-(2-DIMETHYLCARBAMOYL-PHENYLCARBAMOYLOXYMETHYL)-BENZOI
HETNAM   2 RAC C ACID
FORMUL      RAC    C18 H18 N2 O5

RESIDUE   RAD    147
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   C33
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C2   C6   C7
CONECT      C8     3 C9   O4   C7
CONECT      O3     1 C7
CONECT      C9     4 C8   C10  O5   O6
CONECT      O4     1 C8
CONECT      C10    4 C9   C11  C42  H10
CONECT      O5     2 C9   C13
CONECT      O6     2 C9   HO6
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 O5   C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  O7   H15
CONECT      C16    3 C15  C17  C43
CONECT      O7     2 C15  C49
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    4 C21  C23  C44  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  C45  H24
CONECT      C25    3 C24  C26  O8
CONECT      C26    4 C25  C27  O9   H26
CONECT      O8     1 C25
CONECT      C27    4 C26  C28  O10  H27
CONECT      O9     2 C26  C50
CONECT      C28    3 C27  C29  C46
CONECT      O10    2 C27  HOA
CONECT      C29    3 C28  C30  H29
CONECT      C30    4 C29  C31  C47  H30
CONECT      C31    3 C30  C32  O11
CONECT      C32    4 C31  C33 H321 H322
CONECT      O11    1 C31
CONECT      C33    4 O1   C32  C34  H33
CONECT      C34    4 C33  C35  C48  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37  C41  H36
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39  O12  H38
CONECT      C39    4 C38  C40  O13  H39
CONECT      O12    2 C38  C51
CONECT      C40    4 C39  C41 H401 H402
CONECT      O13    2 C39  HOD
CONECT      C41    4 C36  C40 H411 H412
CONECT      C42    4 C10 H421 H422 H423
CONECT      C43    4 C16 H431 H432 H433
CONECT      C44    4 C22 H441 H442 H443
CONECT      C45    4 C24 H451 H452 H453
CONECT      C46    4 C28 H461 H462 H463
CONECT      C47    4 C30 H471 H472 H473
CONECT      C48    4 C34 H481 H482 H483
CONECT      C49    4 O7   C52 H491 H492
CONECT      C50    4 O9  H501 H502 H503
CONECT      C51    4 O12 H511 H512 H513
CONECT      C52    4 C49 H521 H522 H523
CONECT      C7     3 N7   C8   O3
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H10    1 C10
CONECT      HO6    1 O6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      HOA    1 O10
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      HOD    1 O13
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
END   
HET    RAD            147
HETNAM     RAD C49-METHYL RAPAMYCIN
FORMUL      RAD    C52 H81 N1 O13

RESIDUE   RAE     22
CONECT      C1     4 C2   O5   O1   HC1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5  HC61 HC62 HC63
CONECT      O1     2 C1   HO1
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HO1    1 O1
END   
HET    RAE             22
HETNAM     RAE 2-DEOXY-ALPHA-RHAMNOSE
FORMUL      RAE    C6 H12 O4

RESIDUE   RAG     89
CONECT      C26    4 N25 H261 H262 H263
CONECT      N25    3 C26  C24  H25
CONECT      C24    3 N25  O28  N23
CONECT      O28    1 C24
CONECT      N23    3 C24  C22  H23
CONECT      C22    3 N23  N27  N21
CONECT      N27    2 C22  H27
CONECT      N21    3 C22  C20  H21
CONECT      C20    4 N21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C30  N16  H17
CONECT      C30    3 C17  O29  N32
CONECT      O29    1 C30
CONECT      N32    3 C30  C31  C40
CONECT      C31    4 N32 H311 H312 H313
CONECT      N16    3 C17  C15  H16
CONECT      C15    3 N16  O14  C13
CONECT      O14    1 C15
CONECT      C13    4 C15  C12  N11  H13
CONECT      C12    4 C13 H121 H122 H123
CONECT      N11    3 C13  C58  H11
CONECT      C58    3 N11  O57  C56
CONECT      O57    1 C58
CONECT      C56    4 C58  C54 H561 H562
CONECT      C54    4 C56  C53  N51  H54
CONECT      C53    3 C54  O52  O55
CONECT      O52    1 C53
CONECT      O55    2 C53  H55
CONECT      N51    3 C54  C50  H51
CONECT      C50    3 N51  O49  C48
CONECT      O49    1 C50
CONECT      C48    4 C50  C45 H481 H482
CONECT      C45    4 C48  C46  N43  H45
CONECT      C46    3 C45  O44  O47
CONECT      O44    1 C46
CONECT      O47    2 C46  H47
CONECT      N43    3 C45  C42  H43
CONECT      C42    3 N43  O41  C40
CONECT      O41    1 C42
CONECT      C40    4 N32  C42  C39  H40
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    3 C39  C33  C37
CONECT      C33    3 C38  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C38  C36  H37
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H25    1 N25
CONECT      H23    1 N23
CONECT      H27    1 N27
CONECT      H21    1 N21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H17    1 C17
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H16    1 N16
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H11    1 N11
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H54    1 C54
xxCONECT      H55    1 O55
CONECT      H51    1 N51
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT      H45    1 C45
xxCONECT      H47    1 O47
CONECT      H43    1 N43
CONECT      H40    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    RAG             89
HETNAM     RAG ARGIFIN
FORMUL      RAG    C29 H41 N9 O10

RESIDUE   RAI     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N15
CONECT      C3     3 C2   C4   N12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C5   O11  O32
CONECT      O11    2 C10  H11
CONECT      N12    3 C3   C13  H12
CONECT      C13    3 N12  N14  N33
CONECT      N14    3 C13 H141 H142
CONECT      N15    3 C2   C16  C19
CONECT      C16    4 N15  C17  C24  C28
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 N15  C18  O34
CONECT      C24    4 C16  O25 H241 H242
CONECT      O25    2 C24  H25
CONECT      C28    4 C16  O29 H281 H282
CONECT      O29    2 C28  H29
CONECT      O32    1 C10
CONECT      N33    2 C13  H33
CONECT      O34    1 C19
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
xxCONECT      H11    1 O11
CONECT      H12    1 N12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 O29
CONECT      H33    1 N33
END   
HET    RAI             41
HETNAM     RAI 1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMETHYL)P
HETNAM   2 RAI YRROLIDIN-2-ONE
FORMUL      RAI    C14 H18 N4 O5

RESIDUE   RAJ     68
CONECT      C28    4 N6  H281 H282 H283
CONECT      N6     3 C28  C29  C27
CONECT      C29    4 N6  H291 H292 H293
CONECT      C27    4 N6   C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  C20 H251 H252
CONECT      C20    3 C25  C19  C21
CONECT      C19    3 C20  C18  H19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C24  C23
CONECT      C24    4 C22  F2   F3   F1
CONECT      F2     1 C24
CONECT      F3     1 C24
CONECT      F1     1 C24
CONECT      C23    3 C22  C18  H23
CONECT      C18    3 C19  C23  N5
CONECT      N5     3 C18  C17  HN5
CONECT      C17    3 N5   O1   C12
CONECT      O1     1 C17
CONECT      C12    3 C17  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C10
CONECT      C16    4 C15 H161 H162 H163
CONECT      C10    3 C11  C15  N4
CONECT      N4     3 C10  C9   HN4
CONECT      C9     3 N4   N3   C5
CONECT      N3     2 C9   C8
CONECT      C8     3 N3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C9   C6   C3
CONECT      C3     3 C5   C2   N1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   N2   H1
CONECT      N2     2 C1   C4
CONECT      C4     3 N2   N1   H4
CONECT      N1     2 C3   C4
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      HN5    1 N5
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H4     1 C4
END   
HET    RAJ             68
HETNAM     RAJ N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENY
HETNAM   2 RAJ L}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZ
HETNAM   3 RAJ AMIDE
FORMUL      RAJ    C29 H29 F3 N6 O1

RESIDUE   RAL     61
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   S6   C14
CONECT      S6     2 C5   C7
CONECT      C7     3 S6   C8   C15
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O11  C12
CONECT      O11    2 C11  HO1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C1   C5   C15
CONECT      C15    3 C7   C14  C16
CONECT      C16    3 C15  O16  C17
CONECT      O16    1 C16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  O23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      O23    2 C20  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  N26 H251 H252
CONECT      N26    3 C25  C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO1    1 O11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    RAL             61
HETNAM     RAL RALOXIFENE
FORMUL      RAL    C28 H27 N1 O4 S1

RESIDUE   RAM     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    RAM             23
HETNAM     RAM RHAMNOSE
FORMUL      RAM    C6 H12 O5

RESIDUE   RAN     37
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     4 N2   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    RAN             37
HETNAM     RAN PHOSPHORIC ACID MONO-[3,4,6-TRIHYDROXY-5-(1-HYDROXY-ETH
HETNAM   2 RAN YLAMINO)-TETRAHYDRO-PYRAN-2-YLMETHYL] ESTER
FORMUL      RAN    C8 H18 N1 O9 P1

RESIDUE   RAO     26
CONECT      C1     4 O1   C2   O5   HC1
CONECT      O1     2 C1   C7
CONECT      C7     4 O1  HC71 HC72 HC73
CONECT      O2     2 C2   HO2
CONECT      C2     4 C1   O2   C3   HC2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5  HC61 HC62 HC63
CONECT      HC1    1 C1
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT      HO2    1 O2
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
END   
HET    RAO             26
HETNAM     RAO 1-O-METHYL-ALPHA-RHAMNOSE
FORMUL      RAO    C7 H14 O5

RESIDUE   RAP    144
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   C34
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C2   C6   C8
CONECT      C8     3 N7   O3   C9
CONECT      O3     1 C8
CONECT      C9     3 C8   O4   C10
CONECT      O4     1 C9
CONECT      C10    4 C9   O5   O6   C11
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      C11    4 C10  C12  C43  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 O5   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  O7   C17  H16
CONECT      O7     2 C16  C50
CONECT      C17    3 C16  C18  C44
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    4 C22  C24  C45  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C46  H25
CONECT      C26    3 C25  O8   C27
CONECT      O8     1 C26
CONECT      C27    4 C26  O9   C28  H27
CONECT      O9     2 C27  C51
CONECT      C28    4 C27  O10  C29  H28
CONECT      O10    2 C28  HO1
CONECT      C29    3 C28  C30  C47
CONECT      C30    3 C29  C31  H30
CONECT      C31    4 C30  C32  C48  H31
CONECT      C32    3 C31  O11  C33
CONECT      O11    1 C32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 O1   C33  C35  H34
CONECT      C35    4 C34  C36  C49  H35
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38  C42  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  O12  C40  H39
CONECT      O12    2 C39  C52
CONECT      C40    4 C39  O13  C41  H40
CONECT      O13    2 C40  HO3
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C37  C41 H421 H422
CONECT      C43    4 C11 H431 H432 H433
CONECT      C44    4 C17 H441 H442 H443
CONECT      C45    4 C23 H451 H452 H453
CONECT      C46    4 C25 H461 H462 H463
CONECT      C47    4 C29 H471 H472 H473
CONECT      C48    4 C31 H481 H482 H483
CONECT      C49    4 C35 H491 H492 H493
CONECT      C50    4 O7  H501 H502 H503
CONECT      C51    4 O9  H511 H512 H513
CONECT      C52    4 O12 H521 H522 H523
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HO1    1 O10
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      HO3    1 O13
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
END   
HET    RAP            144
HETNAM     RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG
FORMUL      RAP    C51 H79 N1 O13

RESIDUE   RAS     26
CONECT      N10    3 C11  C9   H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    2 C11  C13
CONECT      C13    2 C12  H13
CONECT      C9     4 N10  C1   C8   H9
CONECT      C1     4 C9   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C9   C3   C7
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    RAS             26
HETSYN     RAS RASAGILINE
HETNAM     RAS N-PROPARGYL-1(R)-AMINONDAN
FORMUL      RAS    C12 H13 N1

RESIDUE   RAZ     41
CONECT      C01    4 C02  C03  N08  H01
CONECT      C02    4 C01  C05 H021 H022
CONECT      C03    4 C01  C07 H031 H032
CONECT      C05    3 C02  C31  H05
CONECT      C07    4 C03  C31 H071 H072
CONECT      N08    4 C01  C11  C19  H08
CONECT      C09    3 C10  C14  H09
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 N08  C10 H111 H112
CONECT      C14    3 C09  C17  C18
CONECT      C17    4 C14 H171 H172 H173
CONECT      C18    4 C14 H181 H182 H183
CONECT      C19    4 N08 H191 H192 H193
CONECT      C31    3 C05  C07  C32
CONECT      C32    4 C31 H321 H322 H323
CONECT      H01    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT      H05    1 C05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H08    1 N08
CONECT      H09    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    RAZ             41
HETSYN     RAZ (4R)-7-AZABISABOLENE; R-AZABISABOLENE
HETNAM     RAZ (1R)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENA
HETNAM   2 RAZ MINIUM
FORMUL      RAZ    C14 H26 N1 1+

RESIDUE    RB      1
END   
HET    RB               1
HETNAM     RB  RUBIDIUM ION
FORMUL      RB     Rb1 1+

RESIDUE   RB2     37
CONECT      O17    2 C15  H17
CONECT      C15    4 O17  O16  C13  H15
CONECT      O16    2 C15  H16
CONECT      C13    4 C15  O14  N12  H13
CONECT      O14    2 C13  H14
CONECT      N12    3 C13  C6   H12
CONECT      C6     4 N12  C5   C1   H6
CONECT      C5     4 C6   C8   C4   H5
CONECT      C8     4 C5   O10  O9   H8
CONECT      O10    2 C8   H10
CONECT      O9     2 C8   C11
CONECT      C11    4 O9  H111 H112 H113
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   CL   C2   H3
CONECT      CL     1 C3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C6   C2   H11 H12A
CONECT      H17    1 O17
CONECT      H15    1 C15
CONECT      H16    1 O16
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT      H12    1 N12
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
END   
HET    RB2             37
HETNAM     RB2 2-({4-CHLORO-2-[HYDROXY(METHOXY)METHYL]CYCLOHEXYL}AMINO
HETNAM   2 RB2 )ETHANE-1,1,2-TRIOL
FORMUL      RB2    C10 H20 Cl1 N1 O5

RESIDUE   RB3     42
CONECT      O1M    2 C1A  C1
CONECT      C1A    3 O1M  O1A  C2A
CONECT      O1A    1 C1A
CONECT      C2A    4 C1A  C3A H2A1 H2A2
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A H4A1 H4A2 H4A3
CONECT      O3A    2 C3A  C1B
CONECT      C1B    3 O3A  O1B  C2B
CONECT      O1B    1 C1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B H4B1 H4B2 H4B3
CONECT      O3B    2 C3B  C1C
CONECT      C1C    3 O3B  O1C  C2C
CONECT      O1C    1 C1C
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C  O3C  H1
CONECT      C4C    4 C3C H4C1 H4C2 H4C3
CONECT      O3C    2 C3C  H3C
CONECT      C1     4 O1M  H11  H12  H13
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      H3A    1 C3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      H3B    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H4B3    1 C4B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT      H1     1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H4C3    1 C4C
CONECT      H3C    1 O3C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    RB3             42
HETSYN     RB3 METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUT
HETSYN   2 RB3 ANOYL]OXY}BUTANOATE
HETNAM     RB3 (1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1-MET
HETNAM   2 RB3 HYL-3-OXOPROPYL (3R)-3-HYDROXYBUTANOATE
FORMUL      RB3    C13 H22 O7

RESIDUE   RBC     70
CONECT      N0     3 C11  C1D  HN0
CONECT      C11    4 N0   C1  H111 H112
CONECT      C1     4 C11  O0   C2   H1
CONECT      O0     2 C1   C12
CONECT      C12    4 O0   C13 H121 H122
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C23  H17
CONECT      C23    3 C17  C25  H23
CONECT      C25    3 C23  C24  H25
CONECT      C24    3 C25  C18  H24
CONECT      C18    3 C16  C24  C19
CONECT      C19    3 C13  C18  H19
CONECT      C2     4 C1   C3   C1C  H2
CONECT      C3     3 C2   C1B  C4
CONECT      C1B    3 C3   C1A  H1B
CONECT      C1A    3 C1B  C6   H1A
CONECT      C6     3 C1A  C5   C7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      C7     4 C6   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   OI   CA
CONECT      OI     1 C9
CONECT      CA     3 C9   CB   CD
CONECT      CB     3 CA   CC   HB
CONECT      CC     3 CB   CH   HC
CONECT      CH     3 CC   CE   HH
CONECT      CE     3 CH   CD   HE
CONECT      CD     3 CA   CE   CL
CONECT      CL     1 CD
CONECT      C1C    4 C2   C21  C1D  H1C
CONECT      C21    4 C1C  O31 H211 H212
CONECT      O31    2 C21  C41
CONECT      C41    4 O31 H411 H412 H413
CONECT      C1D    4 N0   C1C H1D1 H1D2
CONECT      HN0    1 N0
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H1     1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H2     1 C2
CONECT      H1B    1 C1B
CONECT      H1A    1 C1A
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HB     1 CB
CONECT      HC     1 CC
CONECT      HH     1 CH
CONECT      HE     1 CE
CONECT      H1C    1 C1C
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H1D1    1 C1D
CONECT     H1D2    1 C1D
END   
HET    RBC             70
HETNAM     RBC 4-[(4R,5R)-3-(METHOXYMETHYL)-5-(2-NAPHTHYLMETHOXY)PIPER
HETNAM   2 RBC IDIN-4-YL]BENZYL 2-CHLOROBENZOATE
FORMUL      RBC    C32 H32 Cl1 N1 O4

RESIDUE   RBE     37
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   C15  H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C1   C6   H71  H72
CONECT      C8     3 C9   O1   O2
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C2   O3   O4
CONECT      N1     4 C1   C5  HN11 HN12
CONECT      O1     2 C3   C8
CONECT      O2     1 C8
CONECT      O3     1 C15
CONECT      O4     1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    RBE             37
HETSYN     RBE NOR-BENZOYLECGONINE
HETNAM     RBE 3-(BENZOYLOXY)-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC 
HETNAM   2 RBE ACID
FORMUL      RBE    C15 H17 N1 O4

RESIDUE   RBF     47
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   HC6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HC71 HC72 HC73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HC81 HC82 HC83
CONECT      C9     3 C8   C9A  HC9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' HC11 HC12
CONECT      C2'    4 C1'  O2'  C3' HC2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4' HC3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5' HC4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' HC51 HC52
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      HC6    1 C6
CONECT     HC71    1 C7M
CONECT     HC72    1 C7M
CONECT     HC73    1 C7M
CONECT     HC81    1 C8M
CONECT     HC82    1 C8M
CONECT     HC83    1 C8M
CONECT      HC9    1 C9
CONECT     HC11    1 C1'
CONECT     HC12    1 C1'
CONECT     HC2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HC3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HC4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
CONECT     HO5'    1 O5'
END   
HET    RBF             47
HETSYN     RBF RIBOFLAVIN; VITAMIN B2
HETNAM     RBF RIBOFLAVINE
FORMUL      RBF    C17 H20 N4 O6

RESIDUE   RBP     47
CONECT      N13    3 C12  C14  H13
CONECT      C12    4 N13  C11 H121 H122
CONECT      C11    4 C12  C3  H111 H112
CONECT      C3     4 C11  C4   C2   H3
CONECT      C4     3 C3   C10  C5
CONECT      C10    3 C4   C9   H10
CONECT      C9     3 C10  C7   H9
CONECT      C7     3 C9   BR   C6
CONECT      BR     1 C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C2     4 C3   O1   C14  H2
CONECT      O1     2 C2   C15
CONECT      C15    4 O1   C16 H151 H152
CONECT      C16    3 C15  C17  C25
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C24  H22
CONECT      C24    3 C22  C23  H24
CONECT      C23    3 C19  C24  C25
CONECT      C25    3 C16  C23  H25
CONECT      C14    4 N13  C2  H141 H142
CONECT      H13    1 N13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    RBP             47
HETSYN     RBP TRANS-(3R,4R)-2-NAPHTYL-METHOXY-4-(4-BROMOPHENYL)-PIPER
HETSYN   2 RBP IDINE
HETNAM     RBP (3R,4R)-4-(4-BROMOPHENYL)-3-(2-NAPHTHYLMETHOXY)PIPERIDI
HETNAM   2 RBP NE
FORMUL      RBP    C22 H22 Br1 N1 O1

RESIDUE   RBS     36
CONECT      O61    1 C10
CONECT      C10    3 O61  C11  N11
CONECT      C11    3 C10  C51 H111
CONECT      C51    3 C11 H511 H512
CONECT      N11    3 C10  C9  HN11
CONECT      C9     3 N11  C8   C13
CONECT      C8     3 C9   C7   H8
CONECT      C13    3 C9   C17  H13
CONECT      C17    3 C13  C18  H17
CONECT      C18    3 C17  C7   N2
CONECT      C7     3 C8   C18  C6
CONECT      C6     3 C7   N3   N1
CONECT      N3     2 C6   C19
CONECT      C19    3 N3   N2   H19
CONECT      N2     2 C18  C19
CONECT      N1     3 C6   C5   HN1
CONECT      C5     3 N1   C4   C20
CONECT      C4     3 C5   C3   H4
CONECT      C20    3 C5   C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C3   H22
CONECT      C3     3 C4   C22  H3
CONECT     H111    1 C11
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     HN11    1 N11
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H3     1 C3
END   
HET    RBS             36
HETNAM     RBS N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE
FORMUL      RBS    C17 H14 N4 O1

RESIDUE   RBT    123
CONECT      C1     3 C2   C9   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C10  N3
CONECT      C5     3 C6   C10  C11
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C11    3 C5   C12  O4
CONECT      C12    4 C11  C13  O3   O5
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C7  H141 H142 H143
CONECT      C15    3 C16  N1   O11
CONECT      C16    3 C15  C17  C30
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  C21  C31  H20
CONECT      C21    4 C20  C22  O10  H21
CONECT      C22    4 C21  C23  C32  H22
CONECT      C23    4 C22  C24  O9   H23
CONECT      C24    4 C23  C25  C33  H24
CONECT      C25    4 C24  C26  O7   H25
CONECT      C26    4 C25  C27  C34  H26
CONECT      C27    4 C26  C28  O6   H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  O5   H29
CONECT      C30    4 C16 H301 H302 H303
CONECT      C31    4 C20 H311 H312 H313
CONECT      C32    4 C22 H321 H322 H323
CONECT      C33    4 C24 H331 H332 H333
CONECT      C34    4 C26 H341 H342 H343
CONECT      C35    3 C36  O7   O8
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 O6  H371 H372 H373
CONECT      C38    4 C39  C40  N2   N3
CONECT      C39    4 C38  C41 H391 H392
CONECT      C40    4 C38  C42 H401 H402
CONECT      C41    4 C39  N4  H411 H412
CONECT      C42    4 C40  N4  H421 H422
CONECT      C43    4 C44  N4  H431 H432
CONECT      C44    4 C43  C45  C46  H44
CONECT      C45    4 C44 H451 H452 H453
CONECT      C46    4 C44 H461 H462 H463
CONECT      N1     3 C2   C15  HN1
CONECT      N2     3 C3   C38  HN2
CONECT      N3     2 C4   C38
CONECT      N4     3 C41  C42  C43
CONECT      O1     1 C1
CONECT      O2     2 C8   HO2
CONECT      O3     2 C6   C12
CONECT      O4     1 C11
CONECT      O5     2 C12  C29
CONECT      O6     2 C27  C37
CONECT      O7     2 C25  C35
CONECT      O8     1 C35
CONECT      O9     2 C23  HO9
CONECT      O10    2 C21  H10
CONECT      O11    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      HO9    1 O9
CONECT      H10    1 O10
END   
HET    RBT            123
HETSYN     RBT (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6-16,1
HETSYN   2 RBT 8,20- TETRAHYDROXY-1'-ISOBUTYL-14-METHOXY-7,9,15,17,19,
HETSYN   3 RBT 21,25- HEPTAMETHYLSPIRO(9,4-(EPOXYPENTADECA(1,11,13)TRI
HETSYN   4 RBT ENIMINO)-2H- FURO(2',3':7,8)NAPHTH(1,2-D)IMIDAZOLE-2,4'
HETSYN   5 RBT -PIPERIDINE)- 5,10,26(3H,9H)-TRIONE,16-ACETATE; ANSAMYC
HETSYN   6 RBT IN
HETNAM     RBT RIFABUTIN
FORMUL      RBT    C46 H62 N4 O11

RESIDUE   RBU     50
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N1   C6
CONECT      RU     3 N1   N3   N5
CONECT      N1     3 C1   C5   RU
CONECT      N2     2 C6   C10
CONECT      N3     3 RU   C11  C15
CONECT      N4     2 C16  C20
CONECT      N5     3 RU   C21  C23
CONECT      N6     3 C21  C22  HN6
CONECT      C6     3 C5   N2   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N2   C9   H10
CONECT      C11    3 N3   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N3   C14  C16
CONECT      C16    3 N4   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N4   C19  H20
CONECT      C21    3 N5   N6   H21
CONECT      C22    3 N6   C23  H22
CONECT      C23    3 N5   C22  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    RBU             50
HETNAM     RBU RUTHEMIUM BIS(2,2'-BIPYRIDINE)-2-IMIDAZOLE
FORMUL      RBU    C23 H20 N6 Ru1

RESIDUE   RBZ     43
CONECT      N3     2 C2   C3A
CONECT      N1     3 C2   C7A  C1'
CONECT      C2     3 N3   N1   H2
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C7A  C6   H7
CONECT      C8     4 C5   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
END   
HET    RBZ             43
HETNAM     RBZ ALPHA-RIBAZOLE-5'-PHOSPHATE
FORMUL      RBZ    C14 H19 N2 O7 P1

RESIDUE   RC1     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   O4   O5
CONECT      O1     2 C3   P1
CONECT      O2     2 C4   HO2
CONECT      O3     2 C5   C8
CONECT      O4     1 C7
CONECT      O5     2 C7   HO5
CONECT      P1     4 O1   O6   O7   O8
CONECT      O6     1 P1
CONECT      O7     2 P1   HO7
CONECT      O8     2 P1   HO8
CONECT      C8     4 O3   C9   C10  P2
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C8   O9   O10
CONECT      O9     1 C10
CONECT      O10    2 C10  H10
CONECT      P2     4 C8   O11  O12  O13
CONECT      O11    2 P2   H11
CONECT      O12    1 P2
CONECT      O13    2 P2   H13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO5    1 O5
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
xxCONECT      H10    1 O10
xxCONECT      H11    1 O11
xxCONECT      H13    1 O13
END   
HET    RC1             41
HETNAM     RC1 [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-H
HETNAM   2 RC1 YDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID
FORMUL      RC1    C10 H16 O13 P2

RESIDUE   RC7     43
CONECT      C1     4 N2   N3   CA1  H1
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CA1    4 C1   CB1 HA11 HA12
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    3 CB1  ND1  CD3
CONECT      ND1    2 CG1  CE3
CONECT      CD3    3 CG1  NE1  HD3
CONECT      NE1    3 CD3  CE3 HNE1
CONECT      CE3    3 ND1  NE1  HE3
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HOH    1 OH
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H1     1 C1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD3    1 CD3
CONECT     HNE1    1 NE1
CONECT      HE3    1 CE3
END   
HET    RC7             43
HETSYN     RC7 CHROMOPHORE (HIS, TYR, GLY)
HETNAM     RC7 {(2R)-4-(4-HYDROXYBENZYL)-2-[2-(1H-IMIDAZOL-4-YL)ETHYL]
HETNAM   2 RC7 -5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETALDEHYDE
FORMUL      RC7    C17 H18 N4 O4

RESIDUE   RCA     37
CONECT      O2     1 C2
CONECT      C3     3 C4   C5   C2
CONECT      C4     4 C3   H43  H42  H41
CONECT      C5     3 C3   N1   C6
CONECT      C1     3 N1   N2   O1
CONECT      N1     3 C5   C1   H1
CONECT      C2     3 O2   C3   N2
CONECT      N2     3 C1   C2   H2
CONECT      O1     1 C1
CONECT      C11    4 N4   C12  C7   H11
CONECT      O4     1 C10
CONECT      O3     1 C9
CONECT      N4     3 C11  C10  H4
CONECT      C10    3 O4   N4   N3
CONECT      C12    4 C11  O5  H122 H121
CONECT      O5     2 C12  H5
CONECT      C7     4 C11  C9   C6   C8
CONECT      N3     3 C10  C9   H3
CONECT      C9     3 O3   C7   N3
CONECT      C6     4 C5   C7   H62  H61
CONECT      C8     4 C7   H83  H82  H81
CONECT      H43    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H11    1 C11
CONECT      H4     1 N4
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H5     1 O5
CONECT      H3     1 N3
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H83    1 C8
CONECT      H82    1 C8
CONECT      H81    1 C8
END   
HET    RCA             37
HETSYN     RCA HYDROXYMETHYL-HYDROTHYMYL-THYMINE; 5-[THYMIN-6-YL]METHY
HETSYN   2 RCA L-6-HYDRO-6-HYDROXYMETHYL-THYMINE
HETNAM     RCA 6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMI
HETNAM   2 RCA DIN-5-YL]METHYL}-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      RCA    C12 H16 N4 O5

RESIDUE   RCL     55
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    RCL             55
HETNAM     RCL RICINOLEIC ACID
FORMUL      RCL    C18 H34 O3

RESIDUE   RCO     14
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   H1
CONECT      O3     2 C3   H3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 O1
CONECT      H3     1 O3
END   
HET    RCO             14
HETSYN     RCO 1,3-BENZENEDIOL; 1,3-DIHYDROXYBENZENE
HETNAM     RCO RESORCINOL
FORMUL      RCO    C6 H6 O2

RESIDUE   RCP     71
CONECT      C29    4 C30  N26 H291 H292
CONECT      C30    4 C29  O28 H301 H302
CONECT      O28    2 C30  C28
CONECT      C28    4 O28  C27 H281 H282
CONECT      C27    4 C28  N26 H271 H272
CONECT      N26    3 C29  C27  C26
CONECT      C26    3 N26  O26  C25
CONECT      O26    1 C26
CONECT      C25    4 C26  C24  C23  H25
CONECT      C24    4 C25  N20 H241 H242
CONECT      C23    4 C25  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  N20 H211 H212
CONECT      N20    3 C24  C21  C20
CONECT      C20    4 N20  C19  C17  H20
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  N15 H181 H182
CONECT      C17    4 C20  C16 H171 H172
CONECT      C16    4 C17  N15 H161 H162
CONECT      N15    3 C18  C16  C15
CONECT      C15    3 N15  O15  C14
CONECT      O15    1 C15
CONECT      C14    3 C15  C1   C13
CONECT      C1     3 C14  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C14  C8   C12
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H25    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H20    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    RCP             71
HETNAM     RCP (3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)-
HETNAM   2 RCP 1,4'-BIPIPERIDINE
FORMUL      RCP    C30 H35 N3 O3

RESIDUE   RDA     46
CONECT      C7     4 O4   H71  H72  H73
CONECT      O4     2 C7   C6
CONECT      C6     3 O4   O3   C5
CONECT      O3     1 C6
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   O2   C3
CONECT      O2     2 C4   HO2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O1   C1
CONECT      O1     2 C2   HO1
CONECT      C1     3 C2   CL   C8
CONECT      CL     1 C1
CONECT      C8     3 C5   C1   C9
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O5   N1
CONECT      O5     1 C11
CONECT      N1     3 C11  C12  HN1
CONECT      C12    3 N1   C18  C13
CONECT      C18    3 C12  C17  H18
CONECT      C17    3 C18  O8   C15
CONECT      O8     2 C17  HO8
CONECT      C15    3 C17  O7   C14
CONECT      O7     2 C15  C16
CONECT      C16    4 O7  H161 H162 H163
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  O6
CONECT      O6     2 C13  HO6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN1    1 N1
CONECT      H18    1 C18
CONECT      HO8    1 O8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H14    1 C14
CONECT      HO6    1 O6
END   
HET    RDA             46
HETNAM     RDA METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AM
HETNAM   2 RDA INO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE
FORMUL      RDA    C18 H18 Cl1 N1 O8

RESIDUE   RDC     42
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  O5
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15  O6   H14
CONECT      C15    4 C14  C16  O6   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  O1   H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O1     2 C1   C17
CONECT      O2     1 C1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C5   HO4
CONECT      CL1    1 C6
CONECT      O5     1 C9
CONECT      O6     2 C14  C15
CONECT      H4     1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    RDC             42
HETSYN     RDC MONORDEN
HETNAM     RDC RADICICOL
FORMUL      RDC    C18 H17 Cl1 O6

RESIDUE   RDE     47
CONECT      CAC    4 OAP HAC1 HAC2 HAC3
CONECT      OAP    2 CAC  CBA
CONECT      CBA    3 OAP  CAW  CAY
CONECT      CAW    3 CBA  OAN  CAJ
CONECT      OAN    2 CAW  CAA
CONECT      CAA    4 OAN HAA1 HAA2 HAA3
CONECT      CAJ    3 CAW  CAS HAJ1
CONECT      CAS    3 CAJ  NAD  CAZ
CONECT      NAD    3 CAS  HAD  HAC
CONECT      CAZ    3 CAS  OAO  CAY
CONECT      OAO    2 CAZ  CAB
CONECT      CAB    4 OAO HAB1 HAB2 HAB3
CONECT      CAY    3 CBA  CAZ  CAM
CONECT      CAM    4 CAY  CAL HAM1 HAM2
CONECT      CAL    4 CAM  OAQ HAL1 HAL2
CONECT      OAQ    2 CAL  CAR
CONECT      CAR    3 OAQ  OAE  CAX
CONECT      OAE    1 CAR
CONECT      CAX    3 CAR  CAK  CAU
CONECT      CAK    3 CAX  CAV HAK1
CONECT      CAV    3 CAK CLAH  CAT
CONECT     CLAH    1 CAV
CONECT      CAT    3 CAV  OAF  CAI
CONECT      OAF    2 CAT  HAA
CONECT      CAI    3 CAT  CAU HAI1
CONECT      CAU    3 CAX  CAI  OAG
CONECT      OAG    2 CAU  HAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAJ1    1 CAJ
CONECT      HAD    1 NAD
CONECT      HAC    1 NAD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT      HAA    1 OAF
CONECT     HAI1    1 CAI
CONECT      HAB    1 OAG
END   
HET    RDE             47
HETNAM     RDE 2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DI
HETNAM   2 RDE HYDROXYBENZOATE
FORMUL      RDE    C18 H20 Cl1 N1 O7

RESIDUE   RDF     71
CONECT      N      3 CA   P    HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N0
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N0     3 C    CA0  HN0
CONECT      CA0    4 N0   C0   CB0  HA0
CONECT      C0     3 CA0  O0   OXT
CONECT      O0     1 C0
CONECT      CB0    4 CA0  CG0 HB01 HB02
CONECT      CG0    3 CB0  CD3  CD4
CONECT      CD3    3 CG0  NE1  HD3
CONECT      CD4    3 CG0  CE2  CE3
CONECT      NE1    3 CD3  CE2  HE1
CONECT      CE2    3 CD4  NE1  CZ2
CONECT      CE3    3 CD4  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C0   HXT
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   P
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      P      4 N    O1   O1P  O2P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN0    1 N0
CONECT      HA0    1 CA0
CONECT     HB01    1 CB0
CONECT     HB02    1 CB0
CONECT      HD3    1 CD3
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
xxCONECT      H2P    1 O2P
END   
HET    RDF             71
HETSYN     RDF PHOSPHORAMIDON
HETNAM     RDF N-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXYPHOSPHINYL)-L-LEUCY
HETNAM   2 RDF L-L-TRYPTOPHAN
FORMUL      RDF    C23 H34 N3 O10 P1

RESIDUE   RDI     48
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   C7   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   O4
CONECT      C6     4 C5   C7   CL1  H6
CONECT      C7     4 C2   C6   C8   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  O5
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  O6   H14
CONECT      C15    4 C14  C16  O6   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  O1   H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O1     2 C1   C17
CONECT      O2     1 C1
CONECT      O3     1 C3
CONECT      O4     1 C5
CONECT      CL1    1 C6
CONECT      O5     1 C9
CONECT      O6     2 C14  C15
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    RDI             48
HETNAM     RDI RADICICOL
FORMUL      RDI    C18 H23 Cl1 O6

RESIDUE   RDL     37
CONECT      O15    2 C15 H15O
CONECT      C15    4 O15  C14 H151 H152
CONECT      C14    4 C15  O14  C13 H141
CONECT      O14    2 C14 H14O
CONECT      C13    4 C14  O13  C12 H131
CONECT      O13    2 C13 H13O
CONECT      C12    4 C13  O12  C11 H121
CONECT      O12    2 C12 H12O
CONECT      C11    4 C12  N9  H111 H112
CONECT      N9     3 C11  C8   C10
CONECT      C8     3 N9   O8   C7
CONECT      O8     1 C8
CONECT      C7     3 C8   O7   N6
CONECT      O7     1 C7
CONECT      C10    3 N9   C5   N1
CONECT      C5     3 C10  N6   C4
CONECT      N6     3 C7   C5   HN6
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C10  C2   HN1
CONECT      O2     1 C2
CONECT     H15O    1 O15
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H14O    1 O14
CONECT     H131    1 C13
CONECT     H13O    1 O13
CONECT     H121    1 C12
CONECT     H12O    1 O12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN6    1 N6
CONECT      HN3    1 N3
CONECT      HN1    1 N1
END   
HET    RDL             37
HETNAM     RDL 6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE
FORMUL      RDL    C11 H14 N4 O8

RESIDUE   RDP     25
CONECT      O1P    1 P
CONECT      P      4 O1P  O2P  O3P  O1'
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O1'    2 P    C1'
CONECT      C1'    4 O1'  C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    RDP             25
HETNAM     RDP ALPHA-D-RIBOSE-1-PHOSPHATE
FORMUL      RDP    C5 H11 O8 P1

RESIDUE   RDR     54
CONECT      O15    2 C10  H15
CONECT      C10    4 O15  C6  H101 H102
CONECT      C6     4 C10  N2   H61  H62
CONECT      N2     3 C6   C5   C1
CONECT      C5     3 N2   C7   C9
CONECT      C7     3 C5   C11  C3
CONECT      C11    3 C7   N16  H11
CONECT      N16    2 C11  C14
CONECT      C14    3 N16  C9   H14
CONECT      C9     3 C5   C14  H9
CONECT      C3     3 C7   C1   H3
CONECT      C1     3 N2   C3   C4
CONECT      C4     4 C1   N8   H41  H42
CONECT      N8     3 C4   C12  C13
CONECT      C12    3 N8   O18  C17
CONECT      O18    1 C12
CONECT      C17    4 C12  N20 H171 H172
CONECT      N20    3 C17  C19  S21
CONECT      C19    4 N20  C13 H191 H192
CONECT      C13    4 N8   C19 H131 H132
CONECT      S21    4 N20  O23  O24  C22
CONECT      O23    1 S21
CONECT      O24    1 S21
CONECT      C22    3 S21  C25  S26
CONECT      C25    3 C22  C27  H25
CONECT      C27    3 C25  C28  C29
CONECT      C28    3 C27  S26  C30
CONECT      S26    2 C22  C28
CONECT      C30    3 C28  C32  H30
CONECT      C32    3 C30 CL33  C31
CONECT     CL33    1 C32
CONECT      C31    3 C32  C29  H31
CONECT      C29    3 C27  C31  H29
CONECT      H15    1 O15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H25    1 C25
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H29    1 C29
END   
HET    RDR             54
HETNAM     RDR 4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-1-{[1-(2-HYDRO
HETNAM   2 RDR XYETHYL)-1H-PYRROLO[3,2-C]PYRIDIN-2-YL]METHYL}PIPERAZIN
HETNAM   3 RDR -2-ONE
FORMUL      RDR    C22 H21 Cl1 N4 O4 S2

RESIDUE    RE      1
END   
HET    RE               1
HETNAM     RE  RHENIUM
FORMUL      RE     Re1

RESIDUE   RE1     43
CONECT      N2     4 C4   H1   H2   H3
CONECT      C4     4 N2   C5   H4   H5
CONECT      C5     3 C4   N3   O3
CONECT      N3     3 C5   C6   H6
CONECT      C6     4 N3   C7   C13  H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C9     4 C8   C10  H12  H13
CONECT      C10    4 C9   C11  H14  H15
CONECT      C11    3 C10  N4   O6
CONECT      N4     3 C11  C12  H16
CONECT      C12    4 N4   P1   C14  H17
CONECT      P1     4 C12  O7   O8   O9
CONECT      O3     1 C5
CONECT      C13    3 C6   O4   O5
CONECT      O4     1 C13
CONECT      O5     1 C13
CONECT      O6     1 C11
CONECT      C14    4 C12  H18  H19  H20
CONECT      O7     1 P1
CONECT      O8     1 P1
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 N3
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 N4
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      O9     2 P1   H9O
xxCONECT      H9O    1 O9
END   
HET    RE1             43
HETNAM     RE1 GLYCYL-L-A-AMINOPIMELYL-E-(D-2-AMINOETHYL)PHOSPHONATE
FORMUL      RE1    C11 H21 N3 O7 P1 1-

RESIDUE   RE9     50
CONECT      C1     4 C2   C9   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   C18
CONECT      C7     4 C6   C8   C10  C19
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C1   C5   C8
CONECT      C10    4 C7   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O1   O2
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    3 C6  H181 H182
CONECT      C19    4 C7  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O1     1 C15
CONECT      O2     2 C15  HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO2    1 O2
END   
HET    RE9             50
HETNAM     RE9 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDE
HETNAM   2 RE9 N-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID
FORMUL      RE9    C20 H28 O2

RESIDUE   REA     50
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O1   O2
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O1     1 C15
CONECT      O2     2 C15  HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO2    1 O2
END   
HET    REA             50
HETNAM     REA RETINOIC ACID
FORMUL      REA    C20 H28 O2

RESIDUE   RED     28
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HO
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C5   C7   S6   H6
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   S8   H82  H81
CONECT      S8     2 C8   H8S
CONECT      S6     2 C6   H6S
CONECT      HO     1 OXT
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H6     1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H8S    1 S8
CONECT      H6S    1 S6
END   
HET    RED             28
HETNAM     RED DIHYDROLIPOIC ACID
FORMUL      RED    C8 H16 O2 S2

RESIDUE   REO      5
CONECT      RE     4 O12  O13  O14  O15
CONECT      O12    1 RE
CONECT      O13    1 RE
CONECT      O14    1 RE
CONECT      O15    1 RE
END   
HET    REO              5
HETNAM     REO PERRHENATE
FORMUL      REO    O4 Re1 1-

RESIDUE   REP     29
CONECT      N1     3 RE   C7   C11
CONECT      N2     3 RE   C12  C16
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      C1     2 RE   O1
CONECT      C2     2 RE   O2
CONECT      C3     2 RE   O3
CONECT      C7     3 N1   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11  C17
CONECT      C11    3 N1   C10  C12
CONECT      C12    3 N2   C11  C13
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 N2   C15 H161
CONECT      C17    3 C10  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
END   
HET    REP             29
HETNAM     REP (1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)
FORMUL      REP    C15 H8 N2 O3 Re1

RESIDUE   RES     24
CONECT      O7     1 P
CONECT      P      4 O7   O5   O6   O4
CONECT      O5     2 P    H5
CONECT      O6     2 P    H6
CONECT      O4     2 P    C4
CONECT      C4     4 O4   C3  H4C1 H4C2
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HA
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HB
CONECT      C1     3 C2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   ON   H
CONECT      ON     2 N    HN
CONECT      H5     1 O5
CONECT      H6     1 O6
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H2     1 C2
CONECT      HB     1 O2
CONECT      H      1 N
CONECT      HN     1 ON
END   
HET    RES             24
HETNAM     RES 4-PHOSPHO-D-ERYTHRONOHYDROXAMIC ACID
FORMUL      RES    C4 H10 N1 O8 P1

RESIDUE   RET     49
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O1   H15
CONECT      O1     1 C15
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    RET             49
HETNAM     RET RETINAL
FORMUL      RET    C20 H28 O1

RESIDUE   REX     52
CONECT      C1     4 C2   C3  HC11 HC12
CONECT      C2     4 C1   C4  HC21 HC22
CONECT      C3     4 C1   C5  HC31 HC32
CONECT      C4     4 C2   C10 HC41 HC42
CONECT      C5     3 C3   N1   O1
CONECT      N1     3 C5   C6   HN1
CONECT      O1     1 C5
CONECT      C6     4 N1   C7   C8   HC6
CONECT      C7     3 C6   O2   N2
CONECT      C8     4 C6  HC81 HC82 HC83
CONECT      O2     1 C7
CONECT      N2     3 C7   C9   HN2
CONECT      C9     4 N2   C11  C12  HC9
CONECT      C10    4 C4   N3   C13  H10
CONECT      C11    4 C9  H111 H112 H113
CONECT      C12    3 C9   O3   O4
CONECT      O3     1 C12
CONECT      O4     2 C12  HO4
CONECT      N3     3 C10  C14  HN3
CONECT      C13    3 C10  O6   O7
CONECT      C14    3 N3   C15  O5
CONECT      C15    4 C14  N4  H151 H152
CONECT      O5     1 C14
CONECT      N4     4 C15 HN41 HN42 HN43
CONECT      O6     1 C13
CONECT      O7     1 C13
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HN1    1 N1
CONECT      HC6    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HN2    1 N2
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO4    1 O4
CONECT      HN3    1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
END   
HET    REX             52
HETNAM     REX GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANYL-D-ALANINE
FORMUL      REX    C15 H26 N4 O7

RESIDUE   REY     42
CONECT      C1     4 C2   C3  HC11 HC12
CONECT      C2     4 C1   C4  HC21 HC22
CONECT      C3     4 C1   C5  HC31 HC32
CONECT      C4     4 C2   C9  HC41 HC42
CONECT      C5     3 C3   N1   O1
CONECT      N1     3 C5   C6   HN1
CONECT      O1     1 C5
CONECT      C6     4 N1   C7   C8   HC6
CONECT      C7     3 C6   O2   O6
CONECT      C8     4 C6  HC81 HC82 HC83
CONECT      O2     2 C7   HO2
CONECT      C9     4 C4   N3   C10  HC9
CONECT      N3     3 C9   C11  HN3
CONECT      C10    3 C9   O4   O5
CONECT      C11    3 N3   C12  O3
CONECT      C12    4 C11  N4  H121 H122
CONECT      O3     1 C11
CONECT      N4     4 C12 HN41 HN42 HN43
CONECT      O4     1 C10
CONECT      O5     1 C10
CONECT      O6     1 C7
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HN1    1 N1
CONECT      HC6    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HO2    1 O2
CONECT      HC9    1 C9
CONECT      HN3    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
END   
HET    REY             42
HETNAM     REY GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANINE
FORMUL      REY    C12 H21 N3 O6

RESIDUE   REZ     35
CONECT      CA1    4 CB1  C1  HA11 HA12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    4 CG1  CE1 HD11 HD12
CONECT      CE1    4 CD1  NZ1  CZ1  HE1
CONECT      NZ1    3 CE1 HZ11 HZ12
CONECT      CZ1    3 CE1  OH1  OH2
CONECT      OH1    2 CZ1  HH1
CONECT      OH2    1 CZ1
CONECT      C1     3 CA1  O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA  HBC1 HBC2 HBC3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HOT
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT      HE1    1 CE1
CONECT     HZ11    1 NZ1
CONECT     HZ12    1 NZ1
xxCONECT      HH1    1 OH1
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HBC3    1 CB
CONECT      HOT    1 OXT
END   
HET    REZ             35
HETNAM     REZ (2R)-2-AMINO-7-{[(1R)-1-CARBOXYETHYL]AMINO}-7-OXOHEPTAN
HETNAM   2 REZ OIC ACID
FORMUL      REZ    C10 H18 N2 O5

RESIDUE   RFA    145
CONECT      N2     3 RU   C3   C7
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  N13 H121
CONECT      N13    3 RU   C8   C12
CONECT      N14    3 RU   C15  C19
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C38
CONECT      C18    3 C17  C19 H181
CONECT      C19    4 N14  C18  C20 H119
CONECT      C20    4 C19  C21  N25 H220
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C39 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 RU   C20  C24
CONECT      N26    3 RU   C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 RU   C32  C36
CONECT      C38    4 C17 H381 H382 H383
CONECT      C39    4 C22  C40 H391 H392
CONECT      C40    4 C39  C41  C45 H440
CONECT      C41    4 C40  C42  F46 H441
CONECT      C42    4 C41  C43  F47 H442
CONECT      C43    4 C42  C44  C50 H443
CONECT      C44    4 C43  C45  F48 H444
CONECT      C45    4 C40  C44  F49 H445
CONECT      F46    1 C41
CONECT      F47    1 C42
CONECT      F48    1 C44
CONECT      F49    1 C45
CONECT      C50    4 C43  C51  C55 H550
CONECT      C51    4 C50  C52  F56 H551
CONECT      C52    4 C51  C53  F57 H552
CONECT      C53    4 C52  C54  N60 H553
CONECT      C54    4 C53  C55  F58 H554
CONECT      C55    4 C50  C54  F59 H555
CONECT      F56    1 C51
CONECT      F57    1 C52
CONECT      F58    1 C54
CONECT      F59    1 C55
CONECT      N60    3 C53  C61 H601
CONECT      C61    4 N60  C63  C66 H611
CONECT      C62    4 C63  C69 H621 H622
CONECT      C63    4 C61  C62  C64 H631
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C67  C70 H651
CONECT      C66    4 C61  C67  C68 H661
CONECT      C67    4 C65  C66 H671 H672
CONECT      C68    4 C66  C69 H681 H682
CONECT      C69    4 C62  C68  C70 H691
CONECT      C70    4 C65  C69 H701 H702
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H119    1 C19
CONECT     H220    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H440    1 C40
CONECT     H441    1 C41
CONECT     H442    1 C42
CONECT     H443    1 C43
CONECT     H444    1 C44
CONECT     H445    1 C45
CONECT     H550    1 C50
CONECT     H551    1 C51
CONECT     H552    1 C52
CONECT     H553    1 C53
CONECT     H554    1 C54
CONECT     H555    1 C55
CONECT     H601    1 N60
CONECT     H611    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H661    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H691    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
END   
HET    RFA            145
HETNAM     RFA DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C
HETNAM   2 RFA 2-ADAMANTANE RUTHENIUM (II)
FORMUL      RFA    C54 H75 F8 N7 Ru1 2+

RESIDUE   RFB    145
CONECT      N2     3 RU   C3   C7
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  N13 H121
CONECT      N13    3 RU   C8   C12
CONECT      N14    3 RU   C15  C19
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C38
CONECT      C18    3 C17  C19 H181
CONECT      C19    4 N14  C18  C20 H119
CONECT      C20    4 C19  C21  N25 H220
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C39 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 RU   C20  C24
CONECT      N26    3 RU   C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 RU   C32  C36
CONECT      C38    4 C17 H381 H382 H383
CONECT      C39    4 C22  C40 H391 H392
CONECT      C40    4 C39  C41  C45 H440
CONECT      C41    4 C40  C42  F46 H441
CONECT      C42    4 C41  C43  F47 H442
CONECT      C43    4 C42  C44  C50 H443
CONECT      C44    4 C43  C45  F48 H444
CONECT      C45    4 C40  C44  F49 H445
CONECT      F46    1 C41
CONECT      F47    1 C42
CONECT      F48    1 C44
CONECT      F49    1 C45
CONECT      C50    4 C43  C51  C55 H550
CONECT      C51    4 C50  C52  F56 H551
CONECT      C52    4 C51  C53  F57 H552
CONECT      C53    4 C52  C54  N60 H553
CONECT      C54    4 C53  C55  F58 H554
CONECT      C55    4 C50  C54  F59 H555
CONECT      F56    1 C51
CONECT      F57    1 C52
CONECT      F58    1 C54
CONECT      F59    1 C55
CONECT      N60    3 C53  C61 H601
CONECT      C61    4 N60  C63  C66 H611
CONECT      C62    4 C63  C69 H621 H622
CONECT      C63    4 C61  C62  C64 H631
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C67  C70 H651
CONECT      C66    4 C61  C67  C68 H661
CONECT      C67    4 C65  C66 H671 H672
CONECT      C68    4 C66  C69 H681 H682
CONECT      C69    4 C62  C68  C70 H691
CONECT      C70    4 C65  C69 H701 H702
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H119    1 C19
CONECT     H220    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H440    1 C40
CONECT     H441    1 C41
CONECT     H442    1 C42
CONECT     H443    1 C43
CONECT     H444    1 C44
CONECT     H445    1 C45
CONECT     H550    1 C50
CONECT     H551    1 C51
CONECT     H552    1 C52
CONECT     H553    1 C53
CONECT     H554    1 C54
CONECT     H555    1 C55
CONECT     H601    1 N60
CONECT     H611    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H661    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H691    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
END   
HET    RFB            145
HETNAM     RFB LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-
HETNAM   2 RFB C2-ADAMANTANE RUTHENIUM (II)
FORMUL      RFB    C54 H75 F8 N7 Ru1 2+

RESIDUE   RFC    115
CONECT      O7A    2 P3B  HO7
CONECT      P3B    4 O7A  O9A  O8A  O3B
CONECT      O9A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O3B    2 P3B  C3B
CONECT      C3B    4 O3B  C2B  C4B  H3'
CONECT      C2B    4 C3B  O2B  C1B  H2'
CONECT      O2B    2 C2B  H7
CONECT      C1B    4 C2B  N9A  O4B  H1'
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H11
CONECT      N3A    2 C4A  C2A
CONECT      N7A    3 C5A  C8A  HN7
CONECT      C8A    3 N9A  N7A  H9
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    2 P1A  HO1
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A  HO4
CONECT      O5A    1 P2A
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP  H41  H42
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP H11X  H12  H13
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H1
CONECT      OAP    2 CAP  H3
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C13  C3   H2
CONECT      C13    4 C2  H131 H132 H133
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C8   H4
CONECT      C8     3 C4   C7   H8
CONECT      C7     3 C8   C6   C9
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C3   C6   H5
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
xxCONECT      HO7    1 O7A
xxCONECT      HO8    1 O8A
CONECT      H3'    1 C3B
CONECT      H2'    1 C2B
CONECT      H7     1 O2B
CONECT      H1'    1 C1B
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H11    1 C2A
CONECT      HN7    1 N7A
CONECT      H9     1 C8A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO1    1 O1A
xxCONECT      HO4    1 O4A
CONECT      H41    1 CCP
CONECT      H42    1 CCP
CONECT     H11X    1 CDP
CONECT      H12    1 CDP
CONECT      H13    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H1     1 CAP
CONECT      H3     1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H2     1 C2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    RFC            115
HETSYN     RFC [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-[4-(2-METHYL
HETSYN   2 RFC PROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLC
HETSYN   3 RFC ARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSP
HETSYN   4 RFC HORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLA
HETSYN   5 RFC N-3-YL]OXYPHOSPHONIC ACID
HETNAM     RFC (R)-IBUPROFENOYL-COENZYME A
FORMUL      RFC    C34 H53 N7 O17 P3 S1 1+

RESIDUE   RFL     91
CONECT      PA     4 OA1  OA2  O5'  OA3
CONECT      OA1    2 PA  HOA1
CONECT      OA2    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' HC4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2' HC1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1  HC21
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7  HC81
CONECT      C2'    4 C1'  O2'  C3' HC2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3' HC3'
CONECT      O3'    2 C3' HO3'
CONECT      OA3    2 PA   PF
CONECT      PF     4 OA3  OF1  OF2  O5R
CONECT      OF1    2 PF  HOF1
CONECT      OF2    1 PF
CONECT      O5R    2 PF   C5R
CONECT      C5R    4 O5R  C4R H5R1 H5R2
CONECT      C4R    4 C5R  O4R  C3R HC4R
CONECT      O4R    2 C4R HO4R
CONECT      C3R    4 C4R  O3R  C2R HC3R
CONECT      O3R    2 C3R HO3R
CONECT      C2R    4 C3R  O2R  C1R HC2R
CONECT      O2R    2 C2R HO2R
CONECT      C1R    4 C2R  N10 H1R1 H1R2
CONECT      N10    3 C1R  C10  C9A
CONECT      C10    3 N10  N1F  C4A
CONECT      N1F    2 C10  C2F
CONECT      C2F    3 N1F  O2F  N3F
CONECT      O2F    1 C2F
CONECT      N3F    3 C2F  C4F HN3F
CONECT      C4F    3 N3F  O4F  C4A
CONECT      O4F    1 C4F
CONECT      C4A    3 C10  C4F  N5F
CONECT      N5F    2 C4A  C5A
CONECT      C9A    3 N10  C5A  C9F
CONECT      C5A    3 N5F  C9A  C6F
CONECT      C9F    3 C9A  C8F HC9F
CONECT      C8F    3 C9F  N8M  C7F
CONECT      N8M    3 C8F  CM1  CM2
CONECT      CM1    4 N8M HM11 HM12 HM13
CONECT      CM2    4 N8M HM21 HM22 HM23
CONECT      C6F    3 C5A  C7F HC6F
CONECT      C7F    3 C8F  C6F  C7M
CONECT      C7M    4 C7F H7M1 H7M2 H7M3
xxCONECT     HOA1    1 OA1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HC4'    1 C4'
CONECT     HC1'    1 C1'
CONECT     HC21    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HC81    1 C8
CONECT     HC2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HC3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOF1    1 OF1
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HC4R    1 C4R
CONECT     HO4R    1 O4R
CONECT     HC3R    1 C3R
CONECT     HO3R    1 O3R
CONECT     HC2R    1 C2R
CONECT     HO2R    1 O2R
CONECT     H1R1    1 C1R
CONECT     H1R2    1 C1R
CONECT     HN3F    1 N3F
CONECT     HC9F    1 C9F
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HC6F    1 C6F
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
END   
HET    RFL             91
HETNAM     RFL 8-DEMETHYL-8-DIMETHYLAMINO-FLAVIN-ADENINE-DINUCLEOTIDE
FORMUL      RFL    C28 H36 N10 O15 P2

RESIDUE   RFP    117
CONECT      C1     3 C2   C9   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   C43
CONECT      C4     3 C3   C10  O12
CONECT      C5     3 C6   C10  C11
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C11    3 C5   C12  O4
CONECT      C12    4 C11  C13  O3   O5
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C7  H141 H142 H143
CONECT      C15    3 C16  N1   O11
CONECT      C16    3 C15  C17  C30
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C18  C20 H19C
CONECT      C20    4 C19  C21  C31 H20C
CONECT      C21    4 C20  C22  O10 H211
CONECT      C22    4 C21  C23  C32 H22C
CONECT      C23    4 C22  C24  O9  H23C
CONECT      C24    4 C23  C25  C33 H24C
CONECT      C25    4 C24  C26  O7  H25C
CONECT      C26    4 C25  C27  C34 H26C
CONECT      C27    4 C26  C28  O6  H27C
CONECT      C28    3 C27  C29 H28C
CONECT      C29    3 C28  O5  H29C
CONECT      C30    4 C16 H301 H302 H303
CONECT      C31    4 C20 H311 H312 H313
CONECT      C32    4 C22 H321 H322 H323
CONECT      C33    4 C24 H331 H332 H333
CONECT      C34    4 C26 H341 H342 H343
CONECT      C35    3 C36  O7   O8
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 O6  H371 H372 H373
CONECT      C38    4 N4  H381 H382 H383
CONECT      C39    4 C40  N4  H391 H392
CONECT      C40    4 C39  N3  H401 H402
CONECT      C41    4 C42  N3  H411 H412
CONECT      C42    4 C41  N4  H421 H422
CONECT      C43    3 C3   N2  HC43
CONECT      N1     3 C2   C15  HN1
CONECT      N2     2 C43  N3
CONECT      N3     3 C40  C41  N2
CONECT      N4     3 C38  C39  C42
CONECT      O1     2 C1   HO1
CONECT      O2     2 C8   HO2
CONECT      O3     2 C6   C12
CONECT      O4     1 C11
CONECT      O5     2 C12  C29
CONECT      O6     2 C27  C37
CONECT      O7     2 C25  C35
CONECT      O8     1 C35
CONECT      O9     2 C23  HO9
CONECT      O10    2 C21 H10O
CONECT      O11    1 C15
CONECT      O12    2 C4  H12O
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H17C    1 C17
CONECT     H18C    1 C18
CONECT     H19C    1 C19
CONECT     H20C    1 C20
CONECT     H211    1 C21
CONECT     H22C    1 C22
CONECT     H23C    1 C23
CONECT     H24C    1 C24
CONECT     H25C    1 C25
CONECT     H26C    1 C26
CONECT     H27C    1 C27
CONECT     H28C    1 C28
CONECT     H29C    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     HC43    1 C43
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO9    1 O9
CONECT     H10O    1 O10
CONECT     H12O    1 O12
END   
HET    RFP            117
HETNAM     RFP RIFAMPICIN
FORMUL      RFP    C43 H58 N4 O12

RESIDUE   RG1    118
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1'  C1
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      C1     4 O1'  CM1  CM2  C2
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C1  HM21 HM22 HM23
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   CM3  C6
CONECT      CM3    4 C5  HM31 HM32 HM33
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   CM4  C10
CONECT      CM4    4 C9  HM41 HM42 HM43
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  CM5  C14
CONECT      CM5    4 C13 HM51 HM52 HM53
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  CM6  C19
CONECT      CM6    4 C18 HM61 HM62 HM63
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  CM7  C23
CONECT      CM7    4 C22 HM71 HM72 HM73
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  CM8  C27
CONECT      CM8    4 C26 HM81 HM82 HM83
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  CM9  CM0
CONECT      CM9    4 C30 HM91 HM92 HM93
CONECT      CM0    4 C30 HM01 HM02 HM03
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HM91    1 CM9
CONECT     HM92    1 CM9
CONECT     HM93    1 CM9
CONECT     HM01    1 CM0
CONECT     HM02    1 CM0
CONECT     HM03    1 CM0
END   
HET    RG1            118
HETNAM     RG1 RHODOPIN GLUCOSIDE
FORMUL      RG1    C46 H66 O6

RESIDUE   RGA    155
CONECT      O1     1 C1
CONECT      C1     3 O1   O25  C2
CONECT      O25    2 C1   C25
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C38  C6
CONECT      C38    4 C5  H381 H382 H383
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   C48
CONECT      C48    4 O7  H481 H482 H483
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C39  C10
CONECT      C39    3 C9   C40  H39
CONECT      C40    3 C39  O40  O11
CONECT      O40    1 C40
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C40  C11
CONECT      C12    4 C11  C41  C13  H12
CONECT      C41    4 C12 H411 H412 H413
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  C49
CONECT      C49    4 O13 H491 H492 H493
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O15  C16  H15
CONECT      O15    2 C15  C50
CONECT      C50    4 O15 H501 H502 H503
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    4 C17  C42  C19  H18
CONECT      C42    4 C18 H421 H422 H423
CONECT      C19    4 C18  O19  C20  H19
CONECT      O19    2 C19  C51
CONECT      C51    4 O19 H511 H512 H513
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21  C52
CONECT      C52    4 O21 H521 H522 H523
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  C43  C25  H24
CONECT      C43    4 C24 H431 H432 H433
CONECT      C25    4 O25  C24  C26  H25
CONECT      C26    4 C25  C44  C27  H26
CONECT      C44    4 C26 H441 H442 H443
CONECT      C27    4 C26  O27  C28  H27
CONECT      O27    2 C27  C53
CONECT      C53    4 O27 H531 H532 H533
CONECT      C28    4 C27  C45  C29  H28
CONECT      C45    4 C28 H451 H452 H453
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C46  C33  H32
CONECT      C46    4 C32 H461 H462 H463
CONECT      C33    4 C32  O33  C34  H33
CONECT      O33    2 C33  C54
CONECT      C54    4 O33 H541 H542 H543
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N36  H36
CONECT      N36    3 C36  C47  C37
CONECT      C47    4 N36 H471 H472 H473
CONECT      C37    3 N36  O37  H37
CONECT      O37    1 C37
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H39    1 C39
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H13    1 C13
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H19    1 C19
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H27    1 C27
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H28    1 C28
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 C32
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H33    1 C33
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H37    1 C37
END   
HET    RGA            155
HETSYN     RGA N-((E)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((5Z,7Z,13Z
HETSYN   2 RGA ,19Z)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL
HETSYN   3 RGA -9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,
HETSYN   4 RGA 7,13,19-PENTAEN-11-YL)DODEC-1-ENYL)-N-METHYLFORMAMIDE
HETNAM     RGA REIDISPONGIOLIDE A
FORMUL      RGA    C54 H87 N1 O13

RESIDUE   RGC    150
CONECT      O1     1 C1
CONECT      C1     3 O1   O25  C2
CONECT      O25    2 C1   C25
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C38  C6
CONECT      C38    4 C5  H381 H382 H383
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   C48
CONECT      C48    4 O7  H481 H482 H483
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C39  C10
CONECT      C39    3 C9   C40  H39
CONECT      C40    3 C39  O40  O11
CONECT      O40    1 C40
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C40  C11
CONECT      C12    4 C11  C41  C13  H12
CONECT      C41    4 C12 H411 H412 H413
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  C49
CONECT      C49    4 O13 H491 H492 H493
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O15  C16  H15
CONECT      O15    2 C15  C50
CONECT      C50    4 O15 H501 H502 H503
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    4 C17  C42  C19  H18
CONECT      C42    4 C18 H421 H422 H423
CONECT      C19    4 C18  O19  C20  H19
CONECT      O19    2 C19  C51
CONECT      C51    4 O19 H511 H512 H513
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21  C52
CONECT      C52    4 O21 H521 H522 H523
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  C43  C25  H24
CONECT      C43    4 C24 H431 H432 H433
CONECT      C25    4 O25  C24  C26  H25
CONECT      C26    4 C25  C44  C27  H26
CONECT      C44    4 C26 H441 H442 H443
CONECT      C27    4 C26  O27  C28  H27
CONECT      O27    2 C27  C53
CONECT      C53    4 O27 H531 H532 H533
CONECT      C28    4 C27  C45  C29  H28
CONECT      C45    4 C28 H451 H452 H453
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C46  C33  H32
CONECT      C46    4 C32 H461 H462 H463
CONECT      C33    4 C32  O33  C34  H33
CONECT      O33    2 C33  C54
CONECT      C54    4 O33 H541 H542 H543
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      O2     2 C36  HO2
CONECT      C36    3 C35  O2   O3
CONECT      O3     1 C36
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H39    1 C39
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H13    1 C13
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H19    1 C19
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H27    1 C27
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H28    1 C28
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 C32
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H33    1 C33
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      HO2    1 O2
END   
HET    RGC            150
HETSYN     RGC (4R,5R,9S,10S,11S)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11
HETSYN   2 RGC -((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R,25R
HETSYN   3 RGC )-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL-9,2
HETSYN   4 RGC 7-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13
HETSYN   5 RGC ,19-PENTAEN-11-YL)DODECANOIC ACID
HETNAM     RGC REIDISPONGIOLIDE C
FORMUL      RGC    C52 H84 O14

RESIDUE   RGI     10
CONECT      C1     4 N   H1C1  HA2  HB3
CONECT      C      3 O    N    OXT
CONECT      O      1 C
CONECT      N      3 C1   C    HA
CONECT      OXT    2 C    HXT
CONECT     H1C1    1 C1
CONECT      HA2    1 C1
CONECT      HB3    1 C1
CONECT      HA     1 N
CONECT      HXT    1 OXT
END   
HET    RGI             10
HETNAM     RGI METHYLCARBAMIC ACID
FORMUL      RGI    C2 H5 N1 O2

RESIDUE   RGP     24
CONECT      PA     4 OA1  OA2  OA3  OE2
CONECT      OA1    1 PA
CONECT      OA2    2 PA   HA2
CONECT      OA3    2 PA   HA3
CONECT      OE2    2 PA   CD
CONECT      CD     3 OE2  OE1  CG
CONECT      OE1    1 CD
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      N      3 CA   HN1  HN2
xxCONECT      HA2    1 OA2
xxCONECT      HA3    1 OA3
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    RGP             24
HETSYN     RGP 5-OXO-5-(PHOSPHONOOXY)-D-NORVALINE
HETNAM     RGP GAMMA-GLUTAMYL PHOSPHATE
FORMUL      RGP    C5 H10 N1 O7 P1

RESIDUE   RGS     72
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N4   H41  H42
CONECT      N4     3 C4   C    HN4
CONECT      C      3 N4   O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   C5   HN
CONECT      C5     3 N    O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   O7A  O7B
CONECT      O7A    1 C7
CONECT      O7B    2 C7  HOB7
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   SG'
CONECT      SG'    2 SG   CB'
CONECT      CB'    4 SG'  CA' HB'1 HB'2
CONECT      CA'    4 CB'  N'   C'   HA'
CONECT      N'     3 CA'  C5'  HN'
CONECT      C5'    3 N'   O5'  C6'
CONECT      O5'    1 C5'
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    3 C6'  O11  O12
CONECT      O11    1 C7'
CONECT      O12    2 C7' HO7'
CONECT      C'     3 CA'  O'   N4'
CONECT      O'     1 C'
CONECT      N4'    3 C'   C4' HN4'
CONECT      C4'    4 N4'  C3' H4'1 H4'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N2'  C1'  H2'
CONECT      N2'    3 C2' H2'1 H2'2
CONECT      C1'    3 C2'  O13  O14
CONECT      O13    1 C1'
CONECT      O14    2 C1' HO1'
CONECT     HOB1    1 O1B
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN4    1 N4
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HOB7    1 O7B
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HA'    1 CA'
CONECT      HN'    1 N'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
xxCONECT     HO7'    1 O12
CONECT     HN4'    1 N4'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
xxCONECT     HO1'    1 O14
END   
HET    RGS             72
HETNAM     RGS 4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTYRATE DISULFIDE
FORMUL      RGS    C20 H32 N6 O12 S2

RESIDUE   RH1     31
CONECT      O1     1 C1
CONECT      O2     1 C4
CONECT      N1     3 C2   C7   C8
CONECT      N2     3 C5   C9   C10
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 N1   C1   C3
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 O2   C3   C5
CONECT      C5     3 N2   C4   C6
CONECT      C6     3 C1   C5   C12
CONECT      C7     4 N1   C8  HC71 HC72
CONECT      C8     4 N1   C7  HC81 HC82
CONECT      C9     4 N2   C10 HC91 HC92
CONECT      C10    4 N2   C9  H101 H102
CONECT      C11    4 C3   O3  H111 H112
CONECT      O3     2 C11  HO3
CONECT      C12    4 C6  H121 H122 H123
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO3    1 O3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    RH1             31
HETNAM     RH1 2,5-DIAZIRIDIN-1-YL-3-(HYDROXYMETHYL)-6-METHYLCYCLOHEXA
HETNAM   2 RH1 -2,5-DIENE-1,4-DIONE
FORMUL      RH1    C12 H14 N2 O3

RESIDUE   RHA     28
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   P
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      P      4 O1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    RHA             28
HETNAM     RHA 6-DEOXY-MANNOSE-1'-PHOSPHATE
FORMUL      RHA    C6 H13 O8 P1

RESIDUE   RHC     34
CONECT      C1     4 O1   C2   O4  HC11
CONECT      O1     2 C1  HO11
CONECT      C2     4 C1   O2   C3  HC21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4  HC31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   O4   CE  HC41
CONECT      O4     2 C1   C4
CONECT      CE     4 C4   SD  HCE1 HCE2
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C   HCA1
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   SD  HCG1 HCG2
CONECT      SD     2 CE   CG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOX1
CONECT     HC11    1 C1
CONECT     HO11    1 O1
CONECT     HC21    1 C2
CONECT     HO21    1 O2
CONECT     HC31    1 C3
CONECT     HO31    1 O3
CONECT     HC41    1 C4
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HCA1    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HOX1    1 OXT
END   
HET    RHC             34
HETNAM     RHC 5-(3-AMINO-4,4-DIHYROXY-BUTYLSULFANYLMETHYL)-TETRAHYDRO
HETNAM   2 RHC -FURAN-2,3,4-TRIOL
FORMUL      RHC    C9 H17 N1 O6 S1

RESIDUE   RHD     25
CONECT      N1     4 RH  HN11 HN12 HN13
CONECT      N2     4 RH  HN21 HN22 HN23
CONECT      N3     4 RH  HN31 HN32 HN33
CONECT      N4     4 RH  HN41 HN42 HN43
CONECT      N5     4 RH  HN51 HN52 HN53
CONECT      N6     4 RH  HN61 HN62 HN63
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN23    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN53    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HN63    1 N6
END   
HET    RHD             25
HETNAM     RHD RHODIUM HEXAMINE ION
FORMUL      RHD    H18 N6 Rh1 3+

RESIDUE   RHM     56
CONECT      N1     3 C3   RH   HN1
CONECT      N12    3 C10  RH   H12
CONECT      C2     4 C3   H21  H22  H23
CONECT      C11    4 C10 H111 H112 H113
CONECT      C10    4 N12  C11  C9   H10
CONECT      C3     4 N1   C2   C4   H3
CONECT      C9     4 C10  N8   H91  H92
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C6   N8   H71  H72
CONECT      N13    2 RH   C24
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  H17
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  C22
CONECT      C24    3 N13  C25  C23
CONECT      C25    3 C24  C21  N14
CONECT      C27    3 C28  C26  H27
CONECT      C18    3 C17  C19  H18
CONECT      C28    3 C27  C29  H28
CONECT      C26    3 C27  C22  H26
CONECT      C21    3 C16  C20  C25
CONECT      C23    3 C24  C29  C22
CONECT      C29    3 C28  C23  H29
CONECT      C22    3 C20  C26  C23
CONECT      N8     3 C9   C7   RH
CONECT      N14    2 RH   C25
CONECT      HN1    1 N1
CONECT      H12    1 N12
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H27    1 C27
CONECT      H18    1 C18
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H29    1 C29
END   
HET    RHM             56
HETSYN     RHM RH(ME2TRIEN)PHI
HETNAM     RHM DELTA-ALPHA-RH[2R,9R-DIAMINO-4,7-DIAZADECANE]9,10-PHENA
HETNAM   2 RHM NTHRENEQUINONE DIIMINE
FORMUL      RHM    C22 H27 N6 Rh1 2+

RESIDUE   RHO     61
CONECT      C      3 C1   C5   N
CONECT      C1     3 C    C2   HC1
CONECT      C2     3 C1   C3   OH1
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C    C4   HC5
CONECT      N      3 C    C6   C7
CONECT      C6     4 N   HC61 HC62 HC63
CONECT      C7     4 N   HC71 HC72 HC73
CONECT      OH1    2 C2   C9
CONECT      C8     3 C3   C14  C17
CONECT      C9     3 OH1  C10  C14
CONECT      C10    3 C9   C11 H10C
CONECT      C11    3 C10  C12  N1
CONECT      C12    3 C11  C13 H12C
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C8   C9   C13
CONECT      N1     3 C11  C15  C16
CONECT      C15    4 N1  H151 H152 H153
CONECT      C16    4 N1  H161 H162 H163
CONECT      C17    3 C8   C18  C22
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C19  C21  N2
CONECT      C21    3 C20  C22 H21C
CONECT      C22    3 C17  C21 H22C
CONECT      C23    3 C18  OH2  OH3
CONECT      OH2    1 C23
CONECT      OH3    2 C23  HO3
CONECT      N2     3 C20  C24  C27
CONECT      C24    3 N2   OH4  C25
CONECT      OH4    1 C24
CONECT      C25    3 C24  C26 H25C
CONECT      C26    3 C25  C27 H26C
CONECT      C27    3 N2   C26  OH5
CONECT      OH5    1 C27
CONECT      HC1    1 C1
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     H10C    1 C10
CONECT     H12C    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H19C    1 C19
CONECT     H21C    1 C21
CONECT     H22C    1 C22
xxCONECT      HO3    1 OH3
CONECT     H25C    1 C25
CONECT     H26C    1 C26
END   
HET    RHO             61
HETSYN     RHO TMR
HETNAM     RHO TETRAMETHYLRHODAMINE-5-MALEIMIDE
FORMUL      RHO    C28 H25 N3 O5

RESIDUE   RHP     27
CONECT      C13    2 C12  H13
CONECT      C12    2 C13  C11
CONECT      C11    4 C12  N10 H111 H112
CONECT      N10    3 C11  C9   H10
CONECT      C9     4 N10  C1   C8   H9
CONECT      C1     4 C9   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C9   C3   C7
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   O6
CONECT      O6     2 C6   HO6
CONECT      H13    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 N10
CONECT      H9     1 C9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
END   
HET    RHP             27
HETSYN     RHP 5-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
HETNAM     RHP (3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL
FORMUL      RHP    C12 H13 N1 O1

RESIDUE   RHQ     64
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   C21
CONECT      C5     3 C4   C6   N2
CONECT      C6     3 C1   C5   H61
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C8   C10
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C2   C8   C14
CONECT      C10    3 C7   C11 H101
CONECT      C11    3 C10  C12  N1
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C8   C12 H131
CONECT      N1     3 C11  C22 HN11
CONECT      C14    3 C9   C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18  C26
CONECT      C20    4 C12 H201 H202 H203
CONECT      C21    4 C4  H211 H212 H213
CONECT      C22    4 N1   C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      N2     3 C5   C24 HN21
CONECT      C24    4 N2   C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    3 C19  O27  O2
CONECT      O27    1 C26
CONECT      O2     2 C26  C28
CONECT      C28    4 O2   C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      H31    1 C3
CONECT      H61    1 C6
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     HN11    1 N1
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HN21    1 N2
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    RHQ             64
HETNAM     RHQ RHODAMINE 6G
FORMUL      RHQ    C28 H31 N2 O3 1+

RESIDUE   RHS     43
CONECT      N'     3 C'  HN'1 HN'2
CONECT      C'     3 N'   O'   C2'
CONECT      O'     1 C'
CONECT      C2'    4 C'   CT1  C1'  H2'
CONECT      CT1    4 C2'  CT2  CT3  CT4
CONECT      CT2    4 CT1 HT21 HT22 HT23
CONECT      CT3    4 CT1 HT31 HT32 HT33
CONECT      CT4    4 CT1 HT41 HT42 HT43
CONECT      C1'    4 C2'  C   H1'1 H1'2
CONECT      C      3 C1'  O    N
CONECT      O      1 C
CONECT      N      3 C    C3   HN
CONECT      C3     4 N    C4   C2   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   H11  H12  H13
CONECT     HN'1    1 N'
CONECT     HN'2    1 N'
CONECT      H2'    1 C2'
CONECT     HT21    1 CT2
CONECT     HT22    1 CT2
CONECT     HT23    1 CT2
CONECT     HT31    1 CT3
CONECT     HT32    1 CT3
CONECT     HT33    1 CT3
CONECT     HT41    1 CT4
CONECT     HT42    1 CT4
CONECT     HT43    1 CT4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    RHS             43
HETNAM     RHS 3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN
FORMUL      RHS    C13 H26 N2 O2

RESIDUE   RIA     59
CONECT      P      4 OP1  OP2  OP3  O5A
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5A    2 P    C5A
CONECT      C5A    4 O5A  C4A  H5' H5''
CONECT      C4A    4 C5A  O4'  C3A  H4A
CONECT      O4'    2 C4A  C1A
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C2A    4 C3A  O2A  C1A  H2A
CONECT      O2A    2 C2A  C1'
CONECT      C1A    4 O4'  C2A  N9   H1A
CONECT      N9     3 C1A  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1'    4 O2A  O1'  C2'  H1'
CONECT      O1'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O1'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P'
CONECT      P'     4 O5'  O1X  O2X  O3X
CONECT      O1X    1 P'
CONECT      O2X    2 P'  HO'2
CONECT      O3X    2 P'  HO'3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5A
CONECT     H5''    1 C5A
CONECT      H4A    1 C4A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H2A    1 C2A
CONECT      H1A    1 C1A
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO'2    1 O2X
xxCONECT     HO'3    1 O3X
END   
HET    RIA             59
HETNAM     RIA 2'-O-[(5'-PHOSPHO)RIBOSYL]ADENOSINE-5'-MONOPHOSPHATE
FORMUL      RIA    C15 H23 N5 O14 P2

RESIDUE   RIB     20
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  O1'  H1'
CONECT      O1'    2 C1' HO1'
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
END   
HET    RIB             20
HETNAM     RIB RIBOSE
FORMUL      RIB    C5 H10 O5

RESIDUE   RIC     43
CONECT      N3     2 C2   C3A
CONECT      N1     3 C2   C7A  C1Q
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C7A  C6   H71
CONECT      C8     4 C5   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      PN     4 OP1  OP2  OP3  O6Q
CONECT      OP1    1 PN
CONECT      OP2    2 PN  HOP2
CONECT      OP3    2 PN  HOP3
CONECT      O6Q    2 PN   C5Q
CONECT      C5Q    4 O6Q  C4Q HC51 HC52
CONECT      C4Q    4 C5Q  O5Q  C3Q HC4Q
CONECT      O5Q    2 C4Q  C1Q
CONECT      C3Q    4 C4Q  O3Q  C2Q HC3Q
CONECT      O3Q    2 C3Q HO3Q
CONECT      C2Q    4 C3Q  O2Q  C1Q HC2Q
CONECT      O2Q    2 C2Q HO2Q
CONECT      C1Q    4 N1   O5Q  C2Q H1Q1
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HC51    1 C5Q
CONECT     HC52    1 C5Q
CONECT     HC4Q    1 C4Q
CONECT     HC3Q    1 C3Q
CONECT     HO3Q    1 O3Q
CONECT     HC2Q    1 C2Q
CONECT     HO2Q    1 O2Q
CONECT     H1Q1    1 C1Q
END   
HET    RIC             43
HETNAM     RIC PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-Y
HETNAM   2 RIC L)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER
FORMUL      RIC    C14 H19 N2 O7 P1

RESIDUE   RIF    132
CONECT      C1     3 C12  C43  O1
CONECT      C2     4 C38  C39  C43  HC2
CONECT      C3     3 C4   C39  O4
CONECT      C4     4 C3   C5   O3   O5
CONECT      C5     4 C4  HC51 HC52 HC53
CONECT      C6     4 C41 HC61 HC62 HC63
CONECT      C7     3 C8   N4   O16
CONECT      C8     3 C7   C9   C24
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C1   C23  N4
CONECT      C13    4 C11  C14  C31  H13
CONECT      C14    4 C13  C15  O10  H14
CONECT      C15    4 C14  C16  C32  H15
CONECT      C16    4 C15  C17  O9   H16
CONECT      C17    4 C16  C18  C33  H17
CONECT      C18    4 C17  C19  O7   H18
CONECT      C19    4 C18  C20  C34  H19
CONECT      C20    4 C19  C21  O6   H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  O5   H22
CONECT      C23    3 C12  C38  N2
CONECT      C24    4 C8  H241 H242 H243
CONECT      C26    4 C27  N2  H261 H262
CONECT      C27    4 C26  O18 H271 H272
CONECT      C28    4 C29  O18 H281 H282
CONECT      C29    4 C28  N2  H291 H292
CONECT      C31    4 C13 H311 H312 H313
CONECT      C32    4 C15 H321 H322 H323
CONECT      C33    4 C17 H331 H332 H333
CONECT      C34    4 C19 H341 H342 H343
CONECT      C35    3 C36  O7   O8
CONECT      C36    4 C35  O19 H361 H362
CONECT      C37    4 O6  H371 H372 H373
CONECT      C38    3 C2   C23  O17
CONECT      C39    3 C2   C3   C40
CONECT      C40    3 C39  C41  O3
CONECT      C41    3 C6   C40  C42
CONECT      C42    3 C41  C43  O2
CONECT      C43    4 C1   C2   C42  H43
CONECT      N2     3 C23  C26  C29
CONECT      N4     3 C7   C12  HN4
CONECT      O1     2 C1   HO1
CONECT      O2     2 C42  HO2
CONECT      O3     2 C4   C40
CONECT      O4     1 C3
CONECT      O5     2 C4   C22
CONECT      O6     2 C20  C37
CONECT      O7     2 C18  C35
CONECT      O8     1 C35
CONECT      O9     2 C16  HO9
CONECT      O10    2 C14 H10O
CONECT      O16    1 C7
CONECT      O17    2 C38 H17O
CONECT      O18    2 C27  C28
CONECT      C44    3 C45  O19  O20
CONECT      C45    4 C44  C54 H451 H452
CONECT      O19    2 C36  C44
CONECT      O20    1 C44
CONECT      N6     3 C50  C51  C52
CONECT      C50    4 N6  H501 H502 H503
CONECT      C51    3 N6   C53  H51
CONECT      C52    3 N6   C54  H52
CONECT      C53    3 C51  C55  H53
CONECT      C54    3 C45  C52  C55
CONECT      C55    4 C53  C54  H55 H551
CONECT      HC2    1 C2
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC53    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H43    1 C43
CONECT      HN4    1 N4
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO9    1 O9
CONECT     H10O    1 O10
CONECT     H17O    1 O17
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT     H551    1 C55
END   
HET    RIF            132
HETNAM     RIF RIFAMYCIN CGP 4832
FORMUL      RIF    C49 H65 N3 O15

RESIDUE   RIG     88
CONECT      C1B    4 C0B H1B1 H1B2 H1B3
CONECT      C0B    3 C1B  O0C  NH2
CONECT      O0C    1 C0B
CONECT      NH2    3 C0B  CZ   HH2
CONECT      CZ     3 NH2  NH1  NE
CONECT      NH1    2 CZ  HNH1
CONECT      NE     3 CZ   CD   HE
CONECT      CD     4 NE   CG  HDC1 HDC2
CONECT      CG     4 CD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   CBO  H
CONECT      CBO    3 N    OBM  CBP
CONECT      OBM    1 CBO
CONECT      C      3 CA   O    NAL
CONECT      O      1 C
CONECT      NAL    3 C    CAR  CAM
CONECT      CAR    4 NAL  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAM HAP1 HAP2
CONECT      CAM    4 NAL  CAP  CAN  HAM
CONECT      CAN    3 CAM  OAO  NAS
CONECT      OAO    1 CAN
CONECT      NAS    3 CAN  CAT  HAS
CONECT      CAT    4 NAS  CAU  CAW  HAT
CONECT      CAU    3 CAT  OAV  NAZ
CONECT      OAV    1 CAU
CONECT      CAW    4 CAT  CAX HAW1 HAW2
CONECT      CAX    3 CAW  OAY  NAZ
CONECT      OAY    1 CAX
CONECT      NAZ    3 CAU  CAX  CBA
CONECT      CBA    4 NAZ  CBD  CBB  HBA
CONECT      CBD    4 CBA  CBE HBD1 HBD2
CONECT      CBE    3 CBD  CBG  NBF
CONECT      CBG    3 CBE  NBI  HBG
CONECT      NBI    3 CBG  CBH  HBI
CONECT      CBH    3 NBI  NBF  HBH
CONECT      NBF    2 CBE  CBH
CONECT      CBB    3 CBA  OBC  NBS
CONECT      OBC    1 CBB
CONECT      NBS    3 CBB  CBP  HBS
CONECT      CBP    4 CBO  NBS  CBQ  HBP
CONECT      CBQ    4 CBP  CBR HBQ1 HBQ2
CONECT      CBR    4 CBQ  CBN HBR1 HBR2
CONECT      CBN    4 CBR  CBJ HBN1 HBN2
CONECT      CBJ    3 CBN  OBL  OBK
CONECT      OBL    2 CBJ  HBL
CONECT      OBK    1 CBJ
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT      HH2    1 NH2
CONECT     HNH1    1 NH1
CONECT      HE     1 NE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAM    1 CAM
CONECT      HAS    1 NAS
CONECT      HAT    1 CAT
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HBA    1 CBA
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      HBG    1 CBG
CONECT      HBI    1 NBI
CONECT      HBH    1 CBH
CONECT      HBS    1 NBS
CONECT      HBP    1 CBP
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
xxCONECT      HBL    1 OBL
END   
HET    RIG             88
HETNAM     RIG ARGADIN
FORMUL      RIG    C29 H40 N10 O9

RESIDUE   RIL     41
CONECT      C1     3 C2   H11  H12
CONECT      C2     3 C1   C5   H2
CONECT      C5     4 C2   C7   H51  H52
CONECT      C7     4 C5   C10  H71  H72
CONECT      C10    4 C7   C13 H101 H102
CONECT      C13    4 C10  P16 H131 H132
CONECT      P16    4 C13  O20  O21  O1
CONECT      O20    1 P16
CONECT      O21    2 P16  C23
CONECT      C23    4 O21  C24 H231 H232
CONECT      C24    4 C23  C27  O28  H24
CONECT      C27    4 C24  O31 H271 H272
CONECT      O28    2 C24  C30
CONECT      C30    4 O28  O31  C34  C38
CONECT      O31    2 C27  C30
CONECT      C34    4 C30 H341 H342 H343
CONECT      C38    4 C30 H381 H382 H383
CONECT      O1     2 P16  HO1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
xxCONECT      HO1    1 O1
END   
HET    RIL             41
HETSYN     RIL O-[(R)-1,2,-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOS
HETSYN   2 RIL PHONATE, O-[(R)-IPG] 6-HEXENYL PHOSPHONATE
HETNAM     RIL [(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HE
HETNAM   2 RIL X-5-ENYLPHOSPHONATE
FORMUL      RIL    C12 H23 O5 P1

RESIDUE   RIN     39
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   CZ   HE1  HE2
CONECT      CZ     4 CE   C5   HZ1  HZ2
CONECT      C5     4 CZ   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N1   H11  H12
CONECT      N1     3 C1   C    HN1
CONECT      C      3 CA   N1   O
CONECT      O      1 C
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N1
END   
HET    RIN             39
HETNAM     RIN 3-AMINO-AZACYCLOTRIDECAN-2-ONE
FORMUL      RIN    C12 H24 N2 O1

RESIDUE   RIO     65
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2   H2   H3
CONECT      C2     4 C1   O2   C17  H4
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C16  H5
CONECT      O3     2 C3   C4
CONECT      C4     4 O3   C5   C9   H6
CONECT      C5     4 C4   O4   C6   H7
CONECT      O4     2 C5   H8
CONECT      C6     4 C5   N1   C7   H9
CONECT      N1     3 C6   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   N2   C9   H14
CONECT      N2     3 C8   H15  H16
CONECT      C9     4 C4   C8   O5   H17
CONECT      O5     2 C9   C10
CONECT      C10    4 O5   O6   C15  H18
CONECT      O6     2 C10  C11
CONECT      C11    4 O6   C12  C13  H19
CONECT      C12    4 C11  N3   H20  H21
CONECT      N3     3 C12  H22  H23
CONECT      C13    4 C11  O7   C14  H24
CONECT      O7     2 C13  H25
CONECT      C14    4 C13  O8   C15  H26
CONECT      O8     2 C14  H27
CONECT      C15    4 C10  C14  N4   H28
CONECT      N4     3 C15  H29  H30
CONECT      C16    4 C3   O9   C17  H31
CONECT      O9     2 C16  H32
CONECT      C17    4 C2   C16  O10  H33
CONECT      O10    2 C17  H34
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 O4
CONECT      H9     1 C6
CONECT      H10    1 N1
CONECT      H11    1 N1
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 N2
CONECT      H16    1 N2
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 N3
CONECT      H23    1 N3
CONECT      H24    1 C13
CONECT      H25    1 O7
CONECT      H26    1 C14
CONECT      H27    1 O8
CONECT      H28    1 C15
CONECT      H29    1 N4
CONECT      H30    1 N4
CONECT      H31    1 C16
CONECT      H32    1 O9
CONECT      H33    1 C17
CONECT      H34    1 O10
END   
HET    RIO             65
HETSYN     RIO 5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5
HETSYN   2 RIO -HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCL
HETSYN   3 RIO OHEXYLOXY]-TETRAHYDRO-PYRAN-3,4-DIOL
HETNAM     RIO RIBOSTAMYCIN
FORMUL      RIO    C17 H34 N4 O10

RESIDUE   RIP     20
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    RIP             20
HETNAM     RIP RIBOSE(PYRANOSE FORM)
FORMUL      RIP    C5 H10 O5

RESIDUE   RIS     28
CONECT      O12    2 P9   H12
CONECT      P9     4 O12  O11  O10  C8
CONECT      O11    1 P9
CONECT      O10    2 P9   HO1
CONECT      C8     4 P9   O13  P14  C7
CONECT      O13    2 C8   H13
CONECT      P14    4 C8   O16  O15  O17
CONECT      O16    2 P14  H16
CONECT      O15    2 P14  H15
CONECT      O17    1 P14
CONECT      C7     4 C8   C2  HC71 HC72
CONECT      C2     3 C7   C1   C3
CONECT      C1     3 C2   C6   HC1
CONECT      C6     3 C1   C5   HC6
CONECT      C5     3 C6   N4   HC5
CONECT      N4     2 C5   C3
CONECT      C3     3 C2   N4   HC3
xxCONECT      H12    1 O12
CONECT      H13    1 O13
xxCONECT      H16    1 O16
xxCONECT      H15    1 O15
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC1    1 C1
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC3    1 C3
xxCONECT      HO1    1 O10
END   
HET    RIS             28
HETNAM     RIS 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID
FORMUL      RIS    C7 H11 N1 O7 P2

RESIDUE   RIT     98
CONECT      C1     3 C2   N5   H1
CONECT      C2     3 C1   S3   C6
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   N5   H4
CONECT      N5     2 C1   C4
CONECT      C6     4 C2   O7   H61 H62A
CONECT      O7     2 C6   C10
CONECT      C10    3 O7   N11  O24
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C26  H12
CONECT      C13    4 C12  C14  O41  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C44  N58  H15
CONECT      C18    3 C19  N58  O61
CONECT      C19    4 C18  N20  C62  H19
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  N74  O76
CONECT      O24    1 C10
CONECT      C26    4 C12  C28 H261 H262
CONECT      C28    3 C26  C31  C35
CONECT      C31    3 C28  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C28  C34  H35
CONECT      O41    2 C13  HO4
CONECT      C44    4 C15  C45 H441 H442
CONECT      C45    3 C44  C48  C52
CONECT      C48    3 C45  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C45  C51  H52
CONECT      N58    3 C15  C18  H58
CONECT      O61    1 C18
CONECT      C62    4 C19  C64  C68  H62
CONECT      C64    4 C62 H641 H642 H643
CONECT      C68    4 C62 H681 H682 H683
CONECT      N74    3 C21  C75  C95
CONECT      C75    4 N74  C77 H751 H752
CONECT      O76    1 C21
CONECT      C77    3 C75  C80  N83
CONECT      C80    3 C77  S81  H80
CONECT      S81    2 C80  C82
CONECT      C82    3 S81  N83  C85
CONECT      N83    2 C77  C82
CONECT      C85    4 C82  C86  C90  H85
CONECT      C86    4 C85 H861 H862 H863
CONECT      C90    4 C85 H901 H902 H903
CONECT      C95    4 N74 H951 H952 H953
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 N20
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      HO4    1 O41
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H58    1 N58
CONECT      H62    1 C62
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H683    1 C68
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT      H80    1 C80
CONECT      H85    1 C85
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT     H863    1 C86
CONECT     H901    1 C90
CONECT     H902    1 C90
CONECT     H903    1 C90
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H953    1 C95
END   
HET    RIT             98
HETSYN     RIT A-84538
HETNAM     RIT RITONAVIR
FORMUL      RIT    C37 H48 N6 O5 S2

RESIDUE   RKA     60
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   C6
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 C1   N4   C12
CONECT      C6     3 C3   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N27
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C5   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      N18    3 C15  C19 HN18
CONECT      C19    3 N18  N20  C21
CONECT      N20    2 C19 HN20
CONECT      C21    3 C19  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N27    3 C9   C28 HN27
CONECT      C28    3 N27  N29  C30
CONECT      N29    2 C28 HN29
CONECT      C30    3 C28  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN18    1 N18
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     HN27    1 N27
CONECT     HN29    1 N29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    RKA             60
HETNAM     RKA N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHENYLENE)DIBENZENECARB
HETNAM   2 RKA OXIMIDAMIDE
FORMUL      RKA    C30 H25 N5

RESIDUE   RL2     54
CONECT      C1     3 O7   O6   C2
CONECT      O7     1 C1
CONECT      O6     2 C1   HO6
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O8   C4   H31
CONECT      O8     2 C3   HO8
CONECT      C4     3 C3   O9   N5
CONECT      O9     1 C4
CONECT      N5     3 C4   C10  HN5
CONECT      C10    4 N5   C12  C11 H101
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C11    3 C10  N20  O26
CONECT      N20    3 C11  C21  H20
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C25  C24 H231
CONECT      C25    4 C23 H251 H252 H253
CONECT      C24    4 C23 H241 H242 H243
CONECT      O26    1 C11
CONECT      HO6    1 O6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      HO8    1 O8
CONECT      HN5    1 N5
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT      H20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    RL2             54
HETSYN     RL2 WRR-112
HETNAM     RL2 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AM
HETNAM   2 RL2 INO-2-METHYLBUTANE
FORMUL      RL2    C19 H28 N2 O5

RESIDUE   RLP     45
CONECT      O19    2 C18 H19O
CONECT      C18    3 O19  O18  C17
CONECT      O18    1 C18
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C7  H161 H162
CONECT      C7     3 C16  C8   N6
CONECT      C8     3 C7   O8   N9
CONECT      O8     2 C8   HO8
CONECT      N9     3 C8   C10  C11
CONECT      C10    3 N9   C5   N1
CONECT      C5     3 C10  N6   C4
CONECT      N6     2 C7   C5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     2 C10  C2
CONECT      C11    4 N9   C12 H111 H112
CONECT      C12    4 C11  O12  C13 H121
CONECT      O12    2 C12 H12O
CONECT      C13    4 C12  O13  C14 H131
CONECT      O13    2 C13 H13O
CONECT      C14    4 C13  O14  C15 H141
CONECT      O14    2 C14 H14O
CONECT      C15    4 C14  O15 H151 H152
CONECT      O15    2 C15 H15O
CONECT     H19O    1 O19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO8    1 O8
CONECT      HN3    1 N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H12O    1 O12
CONECT     H131    1 C13
CONECT     H13O    1 O13
CONECT     H141    1 C14
CONECT     H14O    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H15O    1 O15
END   
HET    RLP             45
HETNAM     RLP 3-(7-HYDROXY-8-RIBITYLLUMAZINE-6-YL) PROPIONIC ACID
FORMUL      RLP    C14 H18 N4 O9

RESIDUE   RM1     24
CONECT      C10    4 N10 H101 H102 H103
CONECT      N10    3 C10  C9   H10
CONECT      C9     4 N10  C8   C1   H9
CONECT      C8     3 C9   C7   C3
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C8   C4   C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     4 C9   C2  H1C1 H1C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H10    1 N10
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
END   
HET    RM1             24
HETNAM     RM1 N-METHYL-1(R)-AMINOINDAN
FORMUL      RM1    C10 H13 N1

RESIDUE   RM2     27
CONECT      C13    3 C12 H131 H132
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  N10  H11
CONECT      N10    2 C11  C9
CONECT      C9     4 N10  C1   C8   H9
CONECT      C1     4 C9   C2  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C9   C3   C7
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      O4     2 C4   H4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 O4
END   
HET    RM2             27
HETNAM     RM2 4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
FORMUL      RM2    C12 H13 N1 O1

RESIDUE   RMA     29
CONECT      C13    2 C12  H13
CONECT      C12    2 C13  C11
CONECT      C11    4 C12  N10 H111 H112
CONECT      N10    3 C11  C10  C9
CONECT      C10    4 N10 H101 H102 H103
CONECT      C9     4 N10  C1   C8   H9
CONECT      C1     4 C9   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C9   C3   C7
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      H13    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H9     1 C9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    RMA             29
HETSYN     RMA N-METHYL-N-PROPARGYL-1(R)-AMINOINDAN
HETNAM     RMA N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-YN
HETNAM   2 RMA YLAMINE
FORMUL      RMA    C13 H15 N1

RESIDUE   RMB     40
CONECT      N3     2 C2   C3A
CONECT      N1     3 C2   C7A  C1'
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C7A  C6   H71
CONECT      C8     4 C5   H81  H82  H83
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
END   
HET    RMB             40
HETSYN     RMB MONO-[3,4-DIHYDROXY-5-(5-METHYL-BENZOIMIDAZOL-1-YL)-TET
HETSYN   2 RMB RAHYDOR-FURAN-2-YLMETHYL] ESTER
HETNAM     RMB N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHYLBENZIMIDAZOLE
FORMUL      RMB    C13 H17 N2 O7 P1

RESIDUE   RMC     55
CONECT      OAP    2 CAQ  HAP
CONECT      CAQ    4 OAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAK  NAS  HAR
CONECT      CAK    4 CAR  CAI HAK1 HAK2
CONECT      CAI    4 CAK HAI1 HAI2 HAI3
CONECT      NAS    3 CAR  CAT  HAS
CONECT      CAT    3 NAS  NAU  NAL
CONECT      NAU    2 CAT  CAV
CONECT      CAV    3 NAU  NAW  CAN
CONECT      NAW    3 CAV  CAZ  CAX
CONECT      CAZ    4 NAW  CAY  CBA  HAZ
CONECT      CAY    4 CAZ HAY1 HAY2 HAY3
CONECT      CBA    4 CAZ HBA1 HBA2 HBA3
CONECT      CAX    3 NAW  NAO  HAX
CONECT      CAN    3 CAV  NAO  CAM
CONECT      NAO    2 CAX  CAN
CONECT      NAL    2 CAT  CAM
CONECT      CAM    3 CAN  NAL  NAJ
CONECT      NAJ    3 CAM  CAD  CBB
CONECT      CAD    4 NAJ  CAB HAD1 HAD2
CONECT      CAE    3 CAG  CAB  HAE
CONECT      CAG    3 CAE  CAH  HAG
CONECT      CAH    3 CAG  CAF  HAH
CONECT      CAF    3 CAH  CAC  HAF
CONECT      CAC    3 CAF  CAB  HAC
CONECT      CAB    3 CAD  CAE  CAC
CONECT      CBB    4 NAJ HBB1 HBB2 HBB3
CONECT      HAP    1 OAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAR    1 CAR
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HAS    1 NAS
CONECT      HAZ    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT      HAX    1 CAX
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
END   
HET    RMC             55
HETSYN     RMC N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-AMINO)
HETSYN   2 RMC -9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL
HETNAM     RMC (2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2
HETNAM   2 RMC -YL}AMINO)BUTAN-1-OL
FORMUL      RMC    C20 H28 N6 O1

RESIDUE   RMN     19
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C10  O8   H7
CONECT      C10    3 C7   O11  O12
CONECT      O8     2 C7   HO8
CONECT      O11    1 C10
CONECT      O12    2 C10  HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO8    1 O8
xxCONECT      HO2    1 O12
END   
HET    RMN             19
HETNAM     RMN (R)-MANDELIC ACID
FORMUL      RMN    C8 H8 O3

RESIDUE   RMP     38
CONECT      P      4 CMP  OP1  O5'  OP3
CONECT      CMP    4 P   HMP1 HMP2 HMP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT     HMP1    1 CMP
CONECT     HMP2    1 CMP
CONECT     HMP3    1 CMP
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    RMP             38
HETNAM     RMP 2'-DEOXY-ADENOSINE-5'-RP-MONOMETHYLPHOSPHONATE
FORMUL      RMP    C11 H16 N5 O5 P1

RESIDUE   RNA     38
CONECT      C      3 C1   C3   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   O    C16
CONECT      O      2 C2   C3
CONECT      C3     3 C    O    C4
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     3 S    C15  C16
CONECT      S      2 C5   C6
CONECT      C6     3 S    N    N1
CONECT      N      3 C6   S1   HN
CONECT      S1     4 N    C7   O14  O1
CONECT      C7     3 S1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C10 H131 H132 H133
CONECT      O14    1 S1
CONECT      O1     1 S1
CONECT      C15    3 C5   N1   O2
CONECT      N1     2 C6   C15
CONECT      O2     1 C15
CONECT      C16    3 C2   C5   H16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN     1 N
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      H      1 C
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    RNA             38
HETSYN     RNA (Z)-4-METHYL-N-(5-((5-METHYLFURAN-2-YL)METHYLENE)-4-OXO
HETSYN   2 RNA -4,5-DIHYDROTHIAZOL-2-YL)BENZENESULFONAMIDE
HETNAM     RNA 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-
HETNAM   2 RNA 4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE
FORMUL      RNA    C16 H14 N2 O4 S2

RESIDUE   RNG     32
CONECT      O      1 C
CONECT      C      3 O    CA   H
CONECT      CA     4 C    CH   HA1  HA2
CONECT      CH     4 CA   CG   N2   HH
CONECT      CG     4 CH   CF   HG1  HG2
CONECT      CF     4 CG   CE   HF1  HF2
CONECT      CE     4 CF   N1   HE1  HE2
CONECT      N1     3 CE   C1   N2
CONECT      C1     3 N1   O1   CD
CONECT      O1     1 C1
CONECT      CD     4 C1   CC   HD1  HD2
CONECT      CC     4 CD   CB   HC1  HC2
CONECT      CB     4 CC   C2   HB1  HB2
CONECT      C2     3 CB   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 CH   N1   C2
CONECT      H      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HH     1 CH
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HB1    1 CB
CONECT      HB2    1 CB
END   
HET    RNG             32
HETSYN     RNG FUSED RING FRAGMENT OF INHIBITOR
HETNAM     RNG (6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1-
HETNAM   2 RNG YL)-ACETALDEHYDE FRAGMENT
FORMUL      RNG    C11 H16 N2 O3

RESIDUE   RNO     19
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   O3   H7
CONECT      C8     4 C7   O3   H81  H82
CONECT      N1     3 C1   O1   O2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      O3     2 C7   C8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    RNO             19
HETSYN     RNO (2R)-2-(4-NITROPHENYL)OXIRANE
HETNAM     RNO (R)-PARA-NITROSTYRENE OXIDE
FORMUL      RNO    C8 H7 N1 O3

RESIDUE   RNP     38
CONECT      C1     3 C2   C9   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      O1     2 C1   C11
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  O2   C13  H12
CONECT      O2     2 C12  HA
CONECT      C13    3 C12  N1   H13
CONECT      N1     2 C13  C14
CONECT      C14    4 N1   C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      HA     1 O2
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    RNP             38
HETNAM     RNP (1E,2R)-1-(ISOPROPYLIMINO)-3-(1-NAPHTHYLOXY)PROPAN-2-OL
FORMUL      RNP    C16 H19 N1 O2

RESIDUE   RNS     23
CONECT      C1     3 C2   O1   H11
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    RNS             23
HETNAM     RNS L-RHAMNOSE
FORMUL      RNS    C6 H12 O5

RESIDUE   RNT     25
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    RNT             25
HETNAM     RNT L-RHAMNITOL
FORMUL      RNT    C6 H14 O5

RESIDUE   RO0     78
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   N8
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   C10  C11
CONECT      C6     3 C2   C12  H6
CONECT      C7     4 C3   C13  H71  H72
CONECT      N8     2 C3   C10
CONECT      C9     3 C4   C12  O14
CONECT      C10    3 C5   N8   H10
CONECT      C11    4 C5   N15 H111 H112
CONECT      C12    3 C6   C9   O16
CONECT      C13    3 C7   C17  C18
CONECT      O14    2 C9   C19
CONECT      N15    3 C11  C20  C21
CONECT      O16    2 C12  C22
CONECT      C17    3 C13  C23  H17
CONECT      C18    3 C13  C24  H18
CONECT      C19    4 O14 H191 H192 H193
CONECT      C20    4 N15  C25 H201 H202
CONECT      C21    4 N15  C26 H211 H212
CONECT      C22    4 O16 H221 H222 H223
CONECT      C23    3 C17  C27  O28
CONECT      C24    3 C18  C27  H24
CONECT      C25    4 C20  C29 H251 H252
CONECT      C26    4 C21  C29 H261 H262
CONECT      C27    3 C23  C24  O30
CONECT      O28    2 C23  C31
CONECT      C29    4 C25  C26  C32  H29
CONECT      O30    2 C27  C33
CONECT      C31    4 O28 H311 H312 H313
CONECT      C32    3 C29  C34  C35
CONECT      C33    4 O30 H331 H332 H333
CONECT      C34    3 C32  C36  O37
CONECT      C35    3 C32  C38  H35
CONECT      C36    3 C34  C39  H36
CONECT      O37    2 C34  C40
CONECT      C38    3 C35  C39  H38
CONECT      C39    3 C36  C38  H39
CONECT      C40    4 O37 H401 H402 H403
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    RO0             78
HETSYN     RO0 ISOQUINOLINE DERIVATIVE PA-082
HETNAM     RO0 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYP
HETNAM   2 RO0 HENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE
FORMUL      RO0    C33 H38 N2 O5

RESIDUE   RO1    103
CONECT      O6     1 S1
CONECT      S1     4 O6   O5   C37  C29
CONECT      O5     1 S1
CONECT      C37    4 S1  H371 H372 H373
CONECT      C29    4 S1   C33  C34  C26
CONECT      C33    4 C29 H331 H332 H333
CONECT      C34    4 C29 H341 H342 H343
CONECT      C26    4 C29  N5   C24  H26
CONECT      N5     3 C26  C32  HN5
CONECT      C32    3 N5   O4   C36
CONECT      O4     1 C32
CONECT      C36    4 C32  O7  H361 H362
CONECT      O7     2 C36  C1
CONECT      C1     3 O7   C2   C5
CONECT      C2     3 C1   C4   H2
CONECT      C4     3 C2   C3   H4
CONECT      C3     3 C4   N1   H3
CONECT      N1     2 C3   C5
CONECT      C5     3 C1   N1   H5
CONECT      C24    3 C26  O3   N4
CONECT      O3     1 C24
CONECT      N4     3 C24  C15  HN4
CONECT      C15    4 N4   C19  C12  H15
CONECT      C19    4 C15  C25 H191 H192
CONECT      C25    3 C19  C27  C28
CONECT      C27    3 C25  C30  H27
CONECT      C30    3 C27  C35  H30
CONECT      C35    3 C30  C31  H35
CONECT      C31    3 C35  C28  H31
CONECT      C28    3 C25  C31  H28
CONECT      C12    3 C15  O2   C8
CONECT      O2     1 C12
CONECT      C8     4 C12  N2   H81  H82
CONECT      N2     3 C8   C6   C7
CONECT      C6     4 N2   C10  C9   H6
CONECT      C10    3 C6   O1   N3
CONECT      O1     1 C10
CONECT      N3     3 C10  C17  HN3
CONECT      C17    4 N3   C23  C22  C21
CONECT      C23    4 C17 H231 H232 H233
CONECT      C22    4 C17 H221 H222 H223
CONECT      C21    4 C17 H211 H212 H213
CONECT      C9     4 C6   C13  H91  H92
CONECT      C13    4 C9   C11  C16  H13
CONECT      C11    4 C13  C14  C7   H11
CONECT      C14    4 C11  C18 H141 H142
CONECT      C7     4 N2   C11  H71  H72
CONECT      C16    4 C13  C20 H161 H162
CONECT      C20    4 C16  C18 H201 H202
CONECT      C18    4 C14  C20 H181 H182
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H26    1 C26
CONECT      HN5    1 N5
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H35    1 C35
CONECT      H31    1 C31
CONECT      H28    1 C28
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    RO1            103
HETNAM     RO1 (3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFON
HETNAM   2 RO1 YL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-
HETNAM   3 RO1 PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE
FORMUL      RO1    C37 H53 N5 O7 S1

RESIDUE   RO2     55
CONECT      C1     3 C3   C5   H1
CONECT      C3     3 C1   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C2   H4
CONECT      C2     3 C4   C6   C7
CONECT      C6     3 C2   C5   H6
CONECT      C5     3 C1   C6   H5
CONECT      C7     3 C2   N1   N2
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   N2   C10
CONECT      N2     2 C7   C9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C12  N3   N4
CONECT      N3     2 C14  C15
CONECT      C15    3 N3   C16  N7
CONECT      C16    3 C15  N4   C17
CONECT      N4     3 C14  C16  HN4
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N7   N5
CONECT      N7     2 C15  C19
CONECT      N5     3 C19  C21  C24
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    4 C21  N6  H221 H222
CONECT      N6     3 C22  C23  C25
CONECT      C23    4 N6   C24 H231 H232
CONECT      C24    4 N5   C23 H241 H242
CONECT      C25    4 N6  H253 H252 H251
CONECT      H1     1 C1
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      HN4    1 N4
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H251    1 C25
END   
HET    RO2             55
HETSYN     RO2 META-OH(N) HOECHST
HETNAM     RO2 3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRI
HETNAM   2 RO2 DIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL
FORMUL      RO2    C24 H23 N7 O1

RESIDUE   RO4     63
CONECT      O1     1 C8
CONECT      O3     1 C11
CONECT      O4     1 C13
CONECT      O29    1 C28
CONECT      O30    2 C28  C31
CONECT      O2     2 N6   HO2
CONECT      N6     3 O2   C8   HN6
CONECT      N7     3 C13  C14  HN7
CONECT      N5     3 C11  C12  HN5
CONECT      C8     3 O1   N6   C9
CONECT      C11    3 O3   N5   C10
CONECT      C13    3 O4   N7   C12
CONECT      C28    3 O29  O30  C14
CONECT      C10    4 C11  C9   C15  H10
CONECT      C12    4 N5   C13  C19  H12
CONECT      C14    4 N7   C28  C27  H14
CONECT      C16    4 C15  C17  C18  H16
CONECT      C20    4 C19  C21  C22  H20
CONECT      C9     4 C8   C10  H91  H92
CONECT      C31    4 O30  C32 H311 H312
CONECT      C15    4 C10  C16 H151 H152
CONECT      C19    4 C12  C20 H191 H192
CONECT      C32    4 C31 H321 H322 H323
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C27    4 C14 H271 H272 H273
CONECT      HO2    1 O2
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      HN5    1 N5
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    RO4             63
HETNAM     RO4 [[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEU
HETNAM   2 RO4 CINYL]-ALANINE ETHYL ESTER
FORMUL      RO4    C19 H35 N3 O6

RESIDUE   ROB     24
CONECT      C1'    4 O1'  C2' H1'1 H1'2
CONECT      O1'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O1'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P'
CONECT      P'     4 O5'  O1X  O2X  O3X
CONECT      O1X    1 P'
CONECT      O2X    2 P'  HOP2
CONECT      O3X    2 P'  HOP3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2X
xxCONECT     HOP3    1 O3X
END   
HET    ROB             24
HETNAM     ROB 1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
FORMUL      ROB    C5 H11 O7 P1

RESIDUE   ROC     99
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N2
CONECT      N1     2 C2   C10
CONECT      C2     3 C1   N1   C3
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9R  H81
CONECT      C9R    3 C8   C10  H91
CONECT      C10    3 N1   C5   C9R
CONECT      N2     3 C1   C11 HN21
CONECT      C11    4 N2   C12  C13 H111
CONECT      C12    3 C11  O2   N4
CONECT      O2     1 C12
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  O3   N3
CONECT      O3     1 C14
CONECT      N3     3 C14 HN31 HN32
CONECT      C15    4 O4   C16  C24 H151
CONECT      O4     2 C15 HO41
CONECT      C16    4 C15  N4   C17 H161
CONECT      N4     3 C12  C16 HN41
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C18  C21 H191
CONECT      C20    3 C18  C22 H201
CONECT      C21    3 C19  C23 H211
CONECT      C22    3 C20  C23 H221
CONECT      C23    3 C21  C22 H231
CONECT      N5     3 C24  C25  C34
CONECT      C24    4 C15  N5  H241 H242
CONECT      C25    4 N5   C26  C27 H251
CONECT      C26    3 C25  O5   N6
CONECT      O5     1 C26
CONECT      C27    4 C25  C28 H271 H272
CONECT      C28    4 C27  C29  C33 H281
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C28  C32  C34 H331
CONECT      C34    4 N5   C33 H341 H342
CONECT      N6     3 C26  C35 HN61
CONECT      C35    4 N6   C36  C37  C38
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 C35 H371 H372 H373
CONECT      C38    4 C35 H381 H382 H383
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9R
CONECT     HN21    1 N2
CONECT     H111    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H151    1 C15
CONECT     HO41    1 O4
CONECT     H161    1 C16
CONECT     HN41    1 N4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     HN61    1 N6
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    ROC             99
HETSYN     ROC SAQUINAVIR
HETNAM     ROC CIS-N-TERT-BUTYL-DECAHYDRO-2-[2(R)-HYDROXY-4-PHENYL-3(S
HETNAM   2 ROC )-[[N-2-QUINOLYLCARBONYL-L-ASPARAGINYL]AMINO]BUTYL]-(4A
HETNAM   3 ROC S)-ISOQUINOLINE-3(S)-CARBOXAMIDE
FORMUL      ROC    C38 H50 N6 O5

RESIDUE   ROF     40
CONECT      O24    1 C8
CONECT      C23    4 C22  C21 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C23  C22  C20  H21
CONECT      C8     3 O24  C9   N7
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O15  C13
CONECT      O15    2 C12  C16
CONECT      C16    4 O15  F18  F17  H16
CONECT      F18    1 C16
CONECT      F17    1 C16
CONECT      C13    3 C12  O19  C14
CONECT      O19    2 C13  C20
CONECT      C20    4 C21  O19 H201 H202
CONECT      C14    3 C9   C13  H14
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 N7   C5   C1
CONECT      C5     3 C6  CL26  C4
CONECT     CL26    1 C5
CONECT      C4     3 C5   N3   H4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 C6   C2  CL25
CONECT     CL25    1 C1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H14    1 C14
CONECT      HN7    1 N7
CONECT      H4     1 C4
CONECT      H2     1 C2
END   
HET    ROF             40
HETSYN     ROF ROFLUMILAST
HETNAM     ROF 3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(
HETNAM   2 ROF DIFLUOROMETHOXY)BENZAMIDE
FORMUL      ROF    C17 H14 Cl2 F2 N2 O3

RESIDUE   ROI     26
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   O9
CONECT      C7     4 C6   C16  C15  N8
CONECT      C16    4 C7  H161 H162 H163
CONECT      C15    4 C7  H151 H152 H153
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      O9     2 C6   HO9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN8    1 N8
CONECT      HO9    1 O9
END   
HET    ROI             26
HETNAM     ROI 7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN
FORMUL      ROI    C8 H11 N5 O2

RESIDUE   ROL     41
CONECT      C5     3 C6   C10  C3
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   O3
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C5   C9  H101
CONECT      C3     4 C5   C2   C4   H31
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C4   H1
CONECT      C4     4 C3   N1   H41  H42
CONECT      O3     2 C7   C11
CONECT      C11    4 O3   C15  C12 H111
CONECT      C15    4 C11  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C11  C13 H121 H122
CONECT      O2     2 C8   C16
CONECT      C16    4 O2  H161 H162 H163
CONECT      H61    1 C6
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT      H31    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H111    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    ROL             41
HETSYN     ROL (4R)-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-2-PYRROLIDINO
HETSYN   2 ROL NE
HETNAM     ROL ROLIPRAM
FORMUL      ROL    C16 H21 N1 O3

RESIDUE   ROM    105
CONECT      C1'    4 C2'  O5'  O9   H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  N4'  H4'
CONECT      C5'    4 C4'  O5'  C6D  C6B
CONECT      O5'    2 C1'  C5'
CONECT      O2'    2 C2' H2'2
CONECT      O3'    2 C3' H3'2
CONECT      N4'    3 C4'  C4D  C4B
CONECT      C6D    4 C5' H6B1 H6B3 H6B2
CONECT      O9     2 C1'  C9
CONECT      C6B    4 C5' H6A1 H6A3 H6A2
CONECT      C4D    4 N4' H4B1 H4B3 H4B2
CONECT      C4B    4 N4' H4A1 H4A3 H4A2
CONECT      C'8    3 C'7  C'9  H'8
CONECT      C'7    3 C'8  C'6  O'7
CONECT      C'6    3 C'7  C'5  H'6
CONECT      C'5    3 C'6  C15  O'4
CONECT      C15    3 C'5  C'9  N'1
CONECT      C'9    3 C'8  C15  C1A
CONECT      O'7    2 C'7  C7X
CONECT      C1A    3 C'9  O13  O11
CONECT      O'4    2 C'5  C'3
CONECT      C'3    3 O'4  C'2  C1B
CONECT      C'2    3 C'3  N'1  O'2
CONECT      N'1    3 C15  C'2  H'1
CONECT      C1B    3 C'3 H3A1 H3A2
CONECT      O'2    1 C'2
CONECT      O13    2 C1A  C13
CONECT      C7X    4 O'7 H7A1 H7A3 H7A2
CONECT      O11    1 C1A
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C7   C1
CONECT      C7     3 C2   C6   C8
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C13
CONECT      C1     3 C2   C12  C9
CONECT      C12    3 C1   C11  H12
CONECT      C9     4 O9   C1   C8   C10
CONECT      C8     4 C7   C9   O25  H8
CONECT      C13    4 O13  C4   C14  H13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C14    4 C13  O15 H142 H141
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  O16
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19  N18  H18
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22 CL21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  O23
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C18  C20  C24
CONECT      O25    2 C8   C22
CONECT      N18    4 C18 H183 H182 H184
CONECT      O23    2 C23 H232
CONECT     CL21    1 C21
CONECT      O16    1 C16
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H2'2    1 O2'
CONECT     H3'2    1 O3'
CONECT     H6B1    1 C6D
CONECT     H6B3    1 C6D
CONECT     H6B2    1 C6D
CONECT     H6A1    1 C6B
CONECT     H6A3    1 C6B
CONECT     H6A2    1 C6B
CONECT     H4B1    1 C4D
CONECT     H4B3    1 C4D
CONECT     H4B2    1 C4D
CONECT     H4A1    1 C4B
CONECT     H4A3    1 C4B
CONECT     H4A2    1 C4B
CONECT      H'8    1 C'8
CONECT      H'6    1 C'6
CONECT      H'1    1 N'1
CONECT     H3A1    1 C1B
CONECT     H3A2    1 C1B
CONECT     H7A1    1 C7X
CONECT     H7A3    1 C7X
CONECT     H7A2    1 C7X
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT     H183    1 N18
CONECT     H182    1 N18
CONECT     H184    1 N18
CONECT     H232    1 O23
END   
HET    ROM            105
HETNAM     ROM C-1027 AROMATIZED CHROMOPHORE
FORMUL      ROM    C43 H45 Cl1 N3 O13 1+

RESIDUE   RON     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      C      3 CA   O    OXT
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    RON             19
HETNAM     RON NORVALINE
FORMUL      RON    C5 H11 N1 O2

RESIDUE   ROP     12
CONECT      CA     4 CB  HCA1 HCA2 HCA3
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HND1 HND2
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT     HCA3    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HND1    1 ND2
CONECT     HND2    1 ND2
END   
HET    ROP             12
HETNAM     ROP PROPIONAMIDE
FORMUL      ROP    C3 H7 N1 O1

RESIDUE   ROS     49
CONECT      C1     3 C2   C13  N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O2   C11
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N1     3 C1   C20  C21
CONECT      C20    4 N1  H201 H202 H203
CONECT      C21    4 N1  H211 H212 H213
CONECT      N2     3 C6   C22  C23
CONECT      C22    4 N2  H221 H222 H223
CONECT      C23    4 N2  H231 H232 H233
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    ROS             49
HETSYN     ROS (6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-A
HETSYN   2 ROS MMONIUM
HETNAM     ROS N,N'-TETRAMETHYL-ROSAMINE
FORMUL      ROS    C23 H23 N2 O1 1+

RESIDUE   ROX    134
CONECT      C10    4 C11  C9   C34  H10
CONECT      C11    4 C10  C12  O11  H11
CONECT      C12    4 C11  C13  C35  O12
CONECT      C13    4 C12  O2   C36  H13
CONECT      O2     2 C13  C1
CONECT      C2     4 C3   C1   C30  H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C31  H4
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   C7   C32  O10
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C33  H8
CONECT      C9     3 C10  C8   N2
CONECT      N2     2 C9   O13
CONECT      C1     3 O2   C2   O1
CONECT      O1     1 C1
CONECT      O3     2 C3   C14
CONECT      O7     2 C5   C22
CONECT      C34    4 C10 H341 H342 H343
CONECT      C33    4 C8  H331 H332 H333
CONECT      C35    4 C12 H351 H352 H353
CONECT      O11    2 C11 HO11
CONECT      O12    2 C12 HO12
CONECT      C36    4 C13  C37 H361 H362
CONECT      C30    4 C2  H301 H302 H303
CONECT      C32    4 C6  H321 H322 H323
CONECT      O10    2 C6  HO10
CONECT      C22    4 O7   C23  O9   H22
CONECT      C23    4 C22  C24  O8   H23
CONECT      C24    4 C23  C25  N1   H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C22  C26
CONECT      N1     3 C24  C28  C29
CONECT      C27    4 C26 H271 H272 H273
CONECT      O8     2 C23  HO8
CONECT      C28    4 N1  H281 H282 H283
CONECT      C14    4 O3   C15  O4   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O5   C19
CONECT      C17    4 C16  C18  O6   H17
CONECT      C18    4 C17  O4   C21  H18
CONECT      O4     2 C14  C18
CONECT      O5     2 C16  C20
CONECT      O6     2 C17  HO6
CONECT      C20    4 O5  H201 H202 H203
CONECT      C29    4 N1  H291 H292 H293
CONECT      C21    4 C18 H211 H212 H213
CONECT      C37    4 C36 H371 H372 H373
CONECT      C31    4 C4  H311 H312 H313
CONECT      C19    4 C16 H191 H192 H193
CONECT      C38    4 O13  O14 H381 H382
CONECT      C39    4 C40  O14 H391 H392
CONECT      C40    4 C39  O15 H401 H402
CONECT      C41    4 O15 H411 H412 H413
CONECT      O13    2 N2   C38
CONECT      O14    2 C38  C39
CONECT      O15    2 C40  C41
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     HO10    1 O10
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO8    1 O8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO6    1 O6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    ROX            134
HETNAM     ROX ROXITHROMYCIN
FORMUL      ROX    C41 H76 N2 O15

RESIDUE   RP1     34
CONECT      P      4 S1P  O2P  O5'  O3'
CONECT      S1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    RP1             34
HETSYN     RP1 RP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE
HETNAM     RP1 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D
HETNAM   2 RP1 ][1,3,2]DIOXAPHOSPHININE-2,7-DIOL
FORMUL      RP1    C10 H12 N5 O5 P1 S1

RESIDUE   RP4     43
CONECT      O3     1 C2
CONECT      C2     3 O3   O1   C4
CONECT      O1     2 C2   H1
CONECT      C4     4 C2   O5   C12  C6
CONECT      O5     2 C4   H5
CONECT      C12    4 C4   C10 H121 H122
CONECT      C10    4 C12  O11  C8   H10
CONECT      O11    2 C10  H11
CONECT      C8     4 C10  O9   C7   H8
CONECT      O9     2 C8   H9
CONECT      C7     3 C8   C6   C13
CONECT      C6     3 C4   C7   H6
CONECT      C13    3 C7   C25  C14
CONECT      C25    3 C13  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C15  H23
CONECT      C15    3 C23  C14  S16
CONECT      C14    3 C13  C15  H14
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      H1     1 O1
CONECT      H5     1 O5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT      H8     1 C8
CONECT      H9     1 O9
CONECT      H6     1 C6
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    RP4             43
HETNAM     RP4 (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYC
HETNAM   2 RP4 LOHEX-2-ENE-1-CARBOXYLIC ACID
FORMUL      RP4    C19 H18 O5 S1

RESIDUE   RP5     25
CONECT      C1'    4 O1'  C2'  O1   H1'
CONECT      O1'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 O1'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P'
CONECT      P'     4 O5'  O1X  O2X  O3X
CONECT      O1X    1 P'
CONECT      O2X    2 P'   HO'
CONECT      O3X    2 P'   HOA
CONECT      O1     2 C1'  H1
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HO'    1 O2X
xxCONECT      HOA    1 O3X
CONECT      H1     1 O1
END   
HET    RP5             25
HETSYN     RP5 [(2R,3S,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]MET
HETSYN   2 RP5 HYL DIHYDROGEN PHOSPHATE
HETNAM     RP5 RIBOSE-5-PHOSPHATE, PYRANOSE FORM
FORMUL      RP5    C5 H11 O8 P1

RESIDUE   RPA    119
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1'  C1
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      C1     4 O1'  CM1  CM2  C2
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C1  HM21 HM22 HM23
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   CM3  C6
CONECT      CM3    4 C5  HM31 HM32 HM33
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   CM4  C10
CONECT      CM4    4 C9  HM41 HM42 HM43
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  CM5  C14
CONECT      CM5    4 C13 HM51 HM52 HM53
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  CM6  C19
CONECT      CM6    4 C18  O11 HM62 HM63
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  CM7  C23
CONECT      CM7    4 C22 HM71 HM72 HM73
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  CM8  C27
CONECT      CM8    4 C26 HM81 HM82 HM83
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  CM9  CM0
CONECT      CM9    4 C30 HM91 HM92 HM93
CONECT      CM0    4 C30 HM01 HM02 HM03
CONECT      O11    2 CM6 HM61
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HM91    1 CM9
CONECT     HM92    1 CM9
CONECT     HM93    1 CM9
CONECT     HM01    1 CM0
CONECT     HM02    1 CM0
CONECT     HM03    1 CM0
CONECT     HM61    1 O11
END   
HET    RPA            119
HETNAM     RPA RHODOPINAL GLUCOSIDE
FORMUL      RPA    C46 H66 O7

RESIDUE   RPD     52
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   C4
CONECT      N1     3 C1'  C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C5A
CONECT      C4     3 C1'  N3   O4
CONECT      O4     1 C4
CONECT      C5A    4 N3   C6A  H51  H52
CONECT      C6A    4 C5A  C7A  H61  H62
CONECT      C7A    4 C6A  C8A  H71  H72
CONECT      C8A    4 C7A  C9A  NAA  H81
CONECT      C9A    3 C8A  OJA  OKA
CONECT      OJA    2 C9A  H91
CONECT      OKA    1 C9A
CONECT      NAA    3 C8A  OAA  CBA
CONECT      OAA    2 NAA  H10
CONECT      CBA    4 NAA  OBA H111 H112
CONECT      OBA    2 CBA  H11
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4     1 C4'
CONECT      H3     1 C3'
CONECT     HO3'    1 O3'
CONECT      H2     1 C2'
CONECT     HO2'    1 O2'
CONECT      HN1    1 N1
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H61    1 C6A
CONECT      H62    1 C6A
CONECT      H71    1 C7A
CONECT      H72    1 C7A
CONECT      H81    1 C8A
xxCONECT      H91    1 OJA
CONECT      H10    1 OAA
CONECT     H111    1 CBA
CONECT     H112    1 CBA
CONECT      H11    1 OBA
END   
HET    RPD             52
HETSYN     RPD [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO
HETSYN   2 RPD -BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMET
HETSYN   3 RPD HYL] PHOSPHATE
HETNAM     RPD (C8-R)-HYDANTOCIDIN 5'-PHOSPHATE
FORMUL      RPD    C13 H22 N3 O13 P1

RESIDUE   RPF     76
CONECT      C1     4 O1  H1C1 H1C2 H1C3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   O2  H4C1 H4C2
CONECT      O2     2 C4   C33
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C10  C14  O6
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N1
CONECT      C12    3 C11  C13  C36
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C20    4 C21  N3   C24  H20
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22  H2
CONECT      C22    4 N2   C23 H221 H222
CONECT      C23    3 C22  N3   O5
CONECT      N3     3 C20  C23  C26
CONECT      O5     1 C23
CONECT      C24    4 C20  O6  H241 H242
CONECT      O6     2 C9   C24
CONECT      C25    3 C26  C30  H25
CONECT      C26    3 N3   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O7
CONECT      C30    3 C25  C29  H30
CONECT      O7     2 C29  C31
CONECT      C31    4 O7   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 O2   C32 H331 H332
CONECT      C34    4 C35  C36 H341 H342
CONECT      C35    4 C34  N1  H351 H352
CONECT      N1     3 C11  C35  H1
CONECT      C36    4 C12  C34 H361 H362
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H2     1 N2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H1     1 N1
CONECT     H361    1 C36
CONECT     H362    1 C36
END   
HET    RPF             76
HETNAM     RPF 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,
HETNAM   2 RPF 3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE
FORMUL      RPF    C31 H37 N3 O5

RESIDUE   RPH     27
CONECT      O2     1 C7
CONECT      OH2    2 C13  HO2
CONECT      N5     3 C8   C15  HN5
CONECT      C7     3 O2   C8   H7
CONECT      C8     4 N5   C7   C9   H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 OH2  C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N5   C10  C14  H15
CONECT      HO2    1 OH2
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
END   
HET    RPH             27
HETNAM     RPH 6-HYDROXO-OCTAHYDRO-INDOLE-2-CARBALDEHYDE
FORMUL      RPH    C9 H15 N1 O2

RESIDUE   RPL     52
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   C4
CONECT      N1     3 C1'  C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C5A
CONECT      C4     3 C1'  N3   O4
CONECT      O4     1 C4
CONECT      C5A    4 N3   C6A  H51  H52
CONECT      C6A    4 C5A  C7A  H61  H62
CONECT      C7A    4 C6A  C8A  H71  H72
CONECT      C8A    4 C7A  C9A  NAA  H81
CONECT      C9A    3 C8A  OJA  OKA
CONECT      OJA    2 C9A  H91
CONECT      OKA    1 C9A
CONECT      NAA    3 C8A  OAA  CBA
CONECT      OAA    2 NAA  H10
CONECT      CBA    4 NAA  OBA H111 H112
CONECT      OBA    2 CBA  H11
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4     1 C4'
CONECT      H3     1 C3'
CONECT     HO3'    1 O3'
CONECT      H2     1 C2'
CONECT     HO2'    1 O2'
CONECT      HN1    1 N1
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H61    1 C6A
CONECT      H62    1 C6A
CONECT      H71    1 C7A
CONECT      H72    1 C7A
CONECT      H81    1 C8A
xxCONECT      H91    1 OJA
CONECT      H10    1 OAA
CONECT     H111    1 CBA
CONECT     H112    1 CBA
CONECT      H11    1 OBA
END   
HET    RPL             52
HETSYN     RPL [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO
HETSYN   2 RPL -BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMET
HETSYN   3 RPL HYL] PHOSPHATE
HETNAM     RPL (C8-S)-HYDANTOCIDIN 5'-PHOSPHATE
FORMUL      RPL    C13 H22 N3 O13 P1

RESIDUE   RPN     23
CONECT      C1     4 C2   N5  HC11 HC12
CONECT      C2     4 C1   O3   C4   HC2
CONECT      O3     2 C2   H03
CONECT      C4     3 C2   C8   C12
CONECT      N5     2 C1   N6
CONECT      N6     2 N5   N7
CONECT      N7     1 N6
CONECT      C8     3 C4   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11  N13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C11  H12
CONECT      N13    3 C10  O14  O15
CONECT      O14    1 N13
CONECT      O15    1 N13
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT      H03    1 O3
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    RPN             23
HETNAM     RPN (R)-1-PARA-NITRO-PHENYL-2-AZIDO-ETHANOL
FORMUL      RPN    C8 H8 N4 O3

RESIDUE   RPP     34
CONECT      I      1 C7
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C7     4 I    C5   N8   H7
CONECT      N8     3 C7   N9   HN8
CONECT      N9     3 C4   N8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2' HO'2
CONECT      O3'    2 C3' HO'3
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO'5
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO'2    1 O2'
CONECT     HO'3    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO'5    1 O5'
END   
HET    RPP             34
HETNAM     RPP 2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PY
HETNAM   2 RPP RIMIDIN-4-YLAMINE
FORMUL      RPP    C10 H14 I1 N5 O4

RESIDUE   RPR     64
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   C21
CONECT      C7     3 C8   C12  H71
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C2   C10  C12
CONECT      C12    3 C7   C11 H121
CONECT      C13    3 C8   N14  O33
CONECT      N14    3 C13  C15 H141
CONECT      C15    4 N14  C16  C17 H151
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15  C18  C20 H171
CONECT      C18    3 C17  O19  O32
CONECT      O19    2 C18  C34
CONECT      C20    4 C17  C28 H201 H202
CONECT      C21    4 C6   N22 H211 H212
CONECT      N22    3 C21 H221 H222
CONECT      C23    3 C24  C28 H231
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C20  C23  C27
CONECT      C29    3 C24  N30  N31
CONECT      N30    3 C29 H301 H302
CONECT      N31    2 C29 H311
CONECT      O32    1 C18
CONECT      O33    1 C13
CONECT      C34    4 O19 H341 H342 H343
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H141    1 N14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     H311    1 N31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    RPR             64
HETSYN     RPR RPR128515
HETNAM     RPR 3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CAR
HETNAM   2 RPR BAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER
FORMUL      RPR    C27 H30 N4 O3

RESIDUE   RPT    127
CONECT      C1     3 C2   C9   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   C43
CONECT      C4     3 C3   C10  O12
CONECT      C5     3 C6   C10  C11
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C11    3 C5   C12  O4
CONECT      C12    4 C11  C13  O3   O5
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C7  H141 H142 H143
CONECT      C15    3 C16  N1   O11
CONECT      C16    3 C15  C17  C30
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  C21  C31  H20
CONECT      C21    4 C20  C22  O10  H21
CONECT      C22    4 C21  C23  C32  H22
CONECT      C23    4 C22  C24  O9   H23
CONECT      C24    4 C23  C25  C33  H24
CONECT      C25    4 C24  C26  O7   H25
CONECT      C26    4 C25  C27  C34  H26
CONECT      C27    4 C26  C28  O6   H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  O5   H29
CONECT      C30    4 C16 H301 H302 H303
CONECT      C31    4 C20 H311 H312 H313
CONECT      C32    4 C22 H321 H322 H323
CONECT      C33    4 C24 H331 H332 H333
CONECT      C34    4 C26 H341 H342 H343
CONECT      C35    3 C36  O7   O8
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 O6  H371 H372 H373
CONECT      C38    4 C44  C45  N4   H38
CONECT      C39    4 C40  N4  H391 H392
CONECT      C40    4 C39  N3  H401 H402
CONECT      C41    4 C42  N3  H411 H412
CONECT      C42    4 C41  N4  H421 H422
CONECT      C43    3 C3   N2   H43
CONECT      C44    4 C38  C46 H441 H442
CONECT      C45    4 C38  C47 H451 H452
CONECT      C46    4 C44  C47 H461 H462
CONECT      C47    4 C45  C46 H471 H472
CONECT      N1     3 C2   C15  HN1
CONECT      N2     2 C43  N3
CONECT      N3     3 C40  C41  N2
CONECT      N4     3 C38  C39  C42
CONECT      O1     2 C1   HO1
CONECT      O2     2 C8   HO2
CONECT      O3     2 C6   C12
CONECT      O4     1 C11
CONECT      O5     2 C12  C29
CONECT      O6     2 C27  C37
CONECT      O7     2 C25  C35
CONECT      O8     1 C35
CONECT      O9     2 C23  HO9
CONECT      O10    2 C21  H10
CONECT      O11    1 C15
CONECT      O12    2 C4   H12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO9    1 O9
CONECT      H10    1 O10
CONECT      H12    1 O12
END   
HET    RPT            127
HETSYN     RPT (2R,16S,17R,18R,19R,20S,21S,22S,23S)-8-{[(4-CYCLOPENTYL
HETSYN   2 RPT PIPERAZIN-1-YL)IMINO]METHYL}-5,6,9,17,19-PENTAHYDROXY-2
HETSYN   3 RPT 3-METHOXY-2,4,12,16,18,20,22-HEPTAMETHYL-1,11-DIOXO-1,2
HETSYN   4 RPT -DIHYDRO-2,7-(EPOXYPENTADECA[1,11,13]TRIENOIMINO)NAPHTH
HETSYN   5 RPT O[2,1-B]FURAN-21-YL ACETATE; 3-(((4-CYCLOPENTYL-1-PIPER
HETSYN   6 RPT AZINYL)IMINO)METHYL)RIFAMYCIN
HETNAM     RPT RIFAPENTINE
FORMUL      RPT    C47 H64 N4 O12

RESIDUE   RPX    143
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   C34
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A  H32
CONECT      C4     4 C3   C5  H41A H42A
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C2   C6   C8
CONECT      C8     3 N7   O3   C9
CONECT      O3     1 C8
CONECT      C9     3 C8   O4   C10
CONECT      O4     1 C9
CONECT      C10    4 C9   O5   O6   C11
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      C11    4 C10  C12  C43  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 O5   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  O7   C17  H16
CONECT      O7     2 C16  C50
CONECT      C17    3 C16  C18  C44
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    4 C22  C24  C45  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C46  H25
CONECT      C26    3 C25  O8   C27
CONECT      O8     1 C26
CONECT      C27    4 C26  O9   C28  H27
CONECT      O9     2 C27  C51
CONECT      C28    4 C27  O10  C29  H28
CONECT      O10    2 C28  HO1
CONECT      C29    4 C28  C30  C47  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  C48  H31
CONECT      C32    3 C31  O11  C33
CONECT      O11    1 C32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 O1   C33  C35  H34
CONECT      C35    4 C34  C36  C49  H35
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  O12  C40
CONECT      O12    2 C39  C52
CONECT      C40    3 C39  O13  C41
CONECT      O13    2 C40  HO3
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      C43    4 C11 H431 H432 H433
CONECT      C44    4 C17 H441 H442 H443
CONECT      C45    4 C23 H451 H452 H453
CONECT      C46    4 C25 H461 H462 H463
CONECT      C47    4 C29 H471 H472 H473
CONECT      C48    4 C31 H481 H482 H483
CONECT      C49    4 C35 H491 H492 H493
CONECT      C50    4 O7   C53 H501 H502
CONECT      C51    4 O9  H511 H512 H513
CONECT      C52    4 O12 H521 H522 H523
CONECT      C53    4 C50 H531 H532 H533
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT     H41A    1 C4
CONECT     H42A    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HO1    1 O10
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      HO3    1 O13
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
END   
HET    RPX            143
HETSYN     RPX RAPX
HETNAM     RPX C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUG
FORMUL      RPX    C52 H77 N1 O13

RESIDUE   RQ3     48
CONECT      C1     3 O2   O3   C4
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      C4     4 C1   C5   C6   O7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C12
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C13  C14
CONECT      C12    3 C8   C13 H121
CONECT      C13    3 C11  C12 H131
CONECT      C14    4 C11  C15 H141 H142
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 H171
CONECT      C18    3 N17  C19  C22
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C20  C23 H211
CONECT      C22    3 C18  C23 H221
CONECT      C23    3 C21  C22  C25
CONECT      C24    4 C20 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      HO2    1 O2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 N17
CONECT     H191    1 C19
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    RQ3             48
HETNAM     RQ3 2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2
HETNAM   2 RQ3 -METHYLPROPIONIC ACID
FORMUL      RQ3    C20 H23 N1 O4

RESIDUE   RR1     56
CONECT      O89    2 S85  H89
CONECT      O90    1 S85
CONECT      O92    1 S85
CONECT      S85    4 O89  O90  O92  C10
CONECT      C10    3 S85  C11  C4
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C4   H14
CONECT      C4     3 C10  C14  N1
CONECT      C5     3 C3   C6   O28
CONECT      C3     3 C5   C9   N2
CONECT      C9     3 C3   C8   S35
CONECT      C8     3 C9   C7   HC8
CONECT      C7     3 C8   C6   C18
CONECT      C6     3 C5   C7   C15
CONECT      C15    3 C6   C16  N19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  S36
CONECT      C18    3 C7   C17  H18
CONECT      O28    2 C5   H28
CONECT      O37    2 S36  H37
CONECT      O38    1 S36
CONECT      O41    1 S36
CONECT      S36    4 C17  O37  O38  O41
CONECT      O39    2 S35  H39
CONECT      O40    1 S35
CONECT      O42    1 S35
CONECT      S35    4 C9   O39  O40  O42
CONECT      N1     2 C4   N2
CONECT      N2     2 C3   N1
CONECT      N19    3 C15  C20  H19
CONECT      C20    3 N19  N21  N25
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  N23  NL2
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  NL1
CONECT      N25    2 C20  C24
CONECT      NL1    3 C24 HL11 HL12
CONECT      NL2    3 C22 HL21 HL22
CONECT      H89    1 O89
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HC8    1 C8
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H28    1 O28
CONECT      H37    1 O37
CONECT      H39    1 O39
CONECT      H19    1 N19
CONECT     HL11    1 NL1
CONECT     HL12    1 NL1
CONECT     HL21    1 NL2
CONECT     HL22    1 NL2
END   
HET    RR1             56
HETSYN     RR1 REACTIVE RED 1 DYE
HETNAM     RR1 5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2
HETNAM   2 RR1 -SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID
FORMUL      RR1    C19 H16 N8 O10 S3

RESIDUE   RR6     97
CONECT      C60    3 C61  C54  O79
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  S81
CONECT      C64    3 C63  C54  H64
CONECT      C54    3 C60  C64  N52
CONECT      O79    2 C60  H79
CONECT      O82    1 S81
CONECT      O83    2 S81  H83
CONECT      O84    1 S81
CONECT      S81    4 C63  O82  O83  O84
CONECT      C55    3 C53  C56  O78
CONECT      C53    3 C55  C59  N51
CONECT      C59    3 C53  C58  S85
CONECT      C58    3 C59  C57  H58
CONECT      C57    3 C58  C56  C68
CONECT      C56    3 C55  C57  C65
CONECT      C65    3 C56  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C66  C68  N26
CONECT      C68    3 C57  C67  S86
CONECT      O78    2 C55  H78
CONECT      O87    1 S86
CONECT      O88    1 S86
CONECT      O91    2 S86  H91
CONECT      S86    4 C68  O87  O88  O91
CONECT      O89    1 S85
CONECT      O90    2 S85  H90
CONECT      O92    1 S85
CONECT      S85    4 C59  O89  O90  O92
CONECT      N51    2 C53  N52
CONECT      N52    2 C54  N51
CONECT      C10    3 C11  C4   O29
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  S31
CONECT      C14    3 C13  C4   H14
CONECT      C4     3 C10  C14  N1
CONECT      O29    2 C10  H29
CONECT      O32    1 S31
CONECT      O33    1 S31
CONECT      O34    2 S31  H34
CONECT      S31    4 C13  O32  O33  O34
CONECT      C5     3 C3   C6   O28
CONECT      C3     3 C5   C9   N2
CONECT      C9     3 C3   C8   S35
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C18
CONECT      C6     3 C5   C7   C15
CONECT      C15    3 C6   C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N19
CONECT      C18    3 C7   C17  S36
CONECT      O28    2 C5   H28
CONECT      O37    2 S36  H37
CONECT      O38    1 S36
CONECT      O41    1 S36
CONECT      S36    4 C18  O37  O38  O41
CONECT      O39    2 S35  H39
CONECT      O40    1 S35
CONECT      O42    1 S35
CONECT      S35    4 C9   O39  O40  O42
CONECT      N1     2 C4   N2
CONECT      N2     2 C3   N1
CONECT      N19    3 C17  C20  H19
CONECT      N26    3 C67  C22  H26
CONECT      C20    3 N19  N21  N25
CONECT      N21    2 C20  C22
CONECT      C22    3 N26  N21  N23
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  H24
CONECT      N25    2 C20  C24
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H79    1 O79
CONECT      H83    1 O83
CONECT      H58    1 C58
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H78    1 O78
CONECT      H91    1 O91
CONECT      H90    1 O90
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H29    1 O29
CONECT      H34    1 O34
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H28    1 O28
CONECT      H37    1 O37
CONECT      H39    1 O39
CONECT      H19    1 N19
CONECT      H26    1 N26
CONECT      H24    1 C24
END   
HET    RR6             97
HETSYN     RR6 AZO-DYE RR6 HAPTEN
HETNAM     RR6 3-HYDROXY-7-(4-{1-[2-HYDROXY-3-(2-HYDROXY-5-SULFO-PHENY
HETNAM   2 RR6 LAZO)-BENZYL]-2-SULFO-ETHYLAMINO}-[1,2,5]TRIAZIN-2-YLAM
HETNAM   3 RR6 INO)-2-(2-HYDROXY-5-SULFO-PHENYLAZO)-NAPTHALENE-1,8-DIS
HETNAM   4 RR6 ULFONIC ACID
FORMUL      RR6    C35 H25 N9 O22 S6

RESIDUE   RRC     52
CONECT      OAP    2 CAQ  HAP
CONECT      CAQ    4 OAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAK  NAS  HAR
CONECT      CAK    4 CAR  CAI HAK1 HAK2
CONECT      CAI    4 CAK HAI1 HAI2 HAI3
CONECT      NAS    3 CAR  CAT  HAS
CONECT      CAT    3 NAS  NAU  NAL
CONECT      NAU    2 CAT  CAV
CONECT      CAV    3 NAU  NAW  CAN
CONECT      NAW    3 CAV  CAZ  CAX
CONECT      CAZ    4 NAW  CAY  CBA  HAZ
CONECT      CAY    4 CAZ HAY1 HAY2 HAY3
CONECT      CBA    4 CAZ HBA1 HBA2 HBA3
CONECT      CAX    3 NAW  NAO  HAX
CONECT      CAN    3 CAV  NAO  CAM
CONECT      NAO    2 CAX  CAN
CONECT      NAL    2 CAT  CAM
CONECT      CAM    3 CAN  NAL  NAJ
CONECT      NAJ    3 CAM  CAD  HAJ
CONECT      CAD    4 NAJ  CAE HAD1 HAD2
CONECT      CAE    3 CAD  CAG  CAB
CONECT      CAG    3 CAE  CAH  HAG
CONECT      CAH    3 CAG  CAF  HAH
CONECT      CAF    3 CAH  CAC  HAF
CONECT      CAC    3 CAF  CAB  HAC
CONECT      CAB    3 CAE  CAC  HAB
CONECT      HAP    1 OAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAR    1 CAR
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HAS    1 NAS
CONECT      HAZ    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT      HAX    1 CAX
CONECT      HAJ    1 NAJ
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
END   
HET    RRC             52
HETNAM     RRC R-ROSCOVITINE
FORMUL      RRC    C19 H26 N6 O1

RESIDUE   RRP     49
CONECT      N29    2 C28  H29
CONECT      C28    3 N29  N30  C27
CONECT      N30    3 C28 H301 H302
CONECT      C27    3 C28  C26  C25
CONECT      C26    3 C27  C24  H26
CONECT      C24    3 C26  C22  C21
CONECT      C22    3 C24  C23  H22
CONECT      C23    3 C22  C25  H23
CONECT      C25    3 C27  C23  H25
CONECT      C21    4 C24  N2  H211 H212
CONECT      N2     3 C21  C8   C2
CONECT      C8     3 N2   O1   C4
CONECT      O1     1 C8
CONECT      C4     4 C8   N1   H41  H42
CONECT      N1     3 C4   C7   S4
CONECT      C7     4 N1   C2   H71  H72
CONECT      C2     4 N2   C7   H21 H22A
CONECT      S4     4 N1   O8   O9   C1
CONECT      O8     1 S4
CONECT      O9     1 S4
CONECT      C1     3 S4   C3   S2
CONECT      C3     3 C1   C6   H3
CONECT      C6     3 C3   C5   C11
CONECT      C5     3 C6   S2   C10
CONECT      S2     2 C1   C5
CONECT      C10    3 C5   C14  H10
CONECT      C14    3 C10  CL   C15
CONECT      CL     1 C14
CONECT      C15    3 C14  C11  H15
CONECT      C11    3 C6   C15  H11
CONECT      H29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H11    1 C11
END   
HET    RRP             49
HETNAM     RRP 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPER
HETNAM   2 RRP AZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
FORMUL      RRP    C20 H19 Cl1 N4 O3 S2

RESIDUE   RRR     45
CONECT      N10    3 C4   C11  H10
CONECT      C4     3 N10  C5   C3
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C12    3 C5   C11  H12
CONECT      C11    3 N10  C12  C13
CONECT      C13    4 C11  N14 H131 H132
CONECT      N14    3 C13  C17  C21
CONECT      C17    3 N14  O44  C18
CONECT      O44    1 C17
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  S28
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 N14  C20 H211 H212
CONECT      S28    4 N19  O37  O45  C29
CONECT      O37    1 S28
CONECT      O45    1 S28
CONECT      C29    3 S28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C35  S32
CONECT      C35    3 C31  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34 CL36  S32
CONECT     CL36    1 C33
CONECT      S32    2 C31  C33
CONECT      H10    1 N10
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H35    1 C35
CONECT      H34    1 C34
END   
HET    RRR             45
HETNAM     RRR 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYR
HETNAM   2 RRR ROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE
FORMUL      RRR    C18 H17 Cl1 N4 O3 S2

RESIDUE   RRS     69
CONECT      C1     3 O2   N1   C2
CONECT      O2     1 C1
CONECT      N1     3 C1   O1   HN1
CONECT      O1     2 N1   HO1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   C4   C13  H3
CONECT      C4     3 C3   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   C17  H5
CONECT      C6     3 C5   O4   N3
CONECT      O4     1 C6
CONECT      N3     3 C6   C7   HN3
CONECT      C7     4 N3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N4  H121 H122
CONECT      N4     3 C12  C19  C21
CONECT      C13    4 C3   C14 H131 H132
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C5   C18 H171 H172
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 N4   C18  H19
CONECT      C20    3 C18  C21  C22
CONECT      C21    3 N4   C20  C23
CONECT      C22    3 C20  C24  H22
CONECT      C23    3 C21  C25  H23
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C23  C24  H25
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    RRS             69
HETNAM     RRS N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6
HETNAM   2 RRS .1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCI
HETNAM   3 RRS NAMIDE
FORMUL      RRS    C25 H36 N4 O4

RESIDUE   RRT     32
CONECT      SG     2 CB2  HSG
CONECT      CB2    4 SG   CA1 HB21 HB22
CONECT      CA1    4 CB2  CB1  N    HA1
CONECT      CB1    4 CA1  CG  HB11 HB12
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C1     3 O1   N    CA2
CONECT      O1     1 C1
CONECT      N      3 CA1  C1   H
CONECT      CA2    4 C1   C2  HA21 HA22
CONECT      C2     3 CA2  O2   O3
CONECT      O2     2 C2   HO2
CONECT      O3     1 C2
CONECT      HSG    1 SG
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H      1 N
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      HO2    1 O2
END   
HET    RRT             32
HETSYN     RRT 3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3-OXOPROPANOIC
HETSYN   2 RRT  ACID
HETNAM     RRT (R)-RETRO-THIORPHAN
FORMUL      RRT    C12 H15 N1 O3 S1

RESIDUE   RS1     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O11
CONECT      C6     3 C1   C5   H6
CONECT      O11    2 C5   C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  S22
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      S22    4 C15  O23  O24  C25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      C25    4 S22  C26 H251 H252
CONECT      C26    4 C25  C29  C33  C40
CONECT      C29    4 C26  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C26  C32 H331 H332
CONECT      C40    3 C26  N41  O42
CONECT      N41    3 C40  O43  HN
CONECT      O42    1 C40
CONECT      O43    2 N41  HO
CONECT      CL2    1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HN     1 N41
CONECT      HO     1 O43
END   
HET    RS1             48
HETNAM     RS1 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYD
HETNAM   2 RS1 RO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE
FORMUL      RS1    C19 H20 Cl1 N1 O6 S1

RESIDUE   RS2     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C1   C5   H6
CONECT      O12    2 C5   C13
CONECT      C13    3 O12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  S23
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S23    4 C16  C24  O25  O26
CONECT      C24    4 S23  C27  C36  C40
CONECT      O25    1 S23
CONECT      O26    1 S23
CONECT      C27    4 C24  C28 H271 H272
CONECT      C28    3 C27  O31  N32
CONECT      O31    1 C28
CONECT      N32    3 C28  O33  HNW
CONECT      O33    2 N32  HOX
CONECT      C36    4 C24  C37 H361 H362
CONECT      C37    4 C36  O38 H371 H372
CONECT      O38    2 C37  C39
CONECT      C39    4 O38  C40 H391 H392
CONECT      C40    4 C24  C39 H401 H402
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HNW    1 N32
CONECT      HOX    1 O33
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
END   
HET    RS2             48
HETNAM     RS2 N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-P
HETNAM   2 RS2 YRAN-4-YL]-ACETAMIDE
FORMUL      RS2    C19 H21 N1 O6 S1

RESIDUE   RS7     39
CONECT      C1     3 O19  O18  C2
CONECT      O19    1 C1
CONECT      O18    2 C1  HO18
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    2 C9   C11
CONECT      C11    2 C10  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT     HO18    1 O18
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    RS7             39
HETNAM     RS7 (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID
FORMUL      RS7    C17 H20 O2

RESIDUE   RSA     26
CONECT      C13    2 C12  H13
CONECT      C12    2 C13  C11
CONECT      C11    4 C12  N10 H111 H112
CONECT      N10    3 C11  C9   H10
CONECT      C9     4 N10  C1   C8   H9
CONECT      C1     4 C9   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C9   C3   C7
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      H13    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 N10
CONECT      H9     1 C9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    RSA             26
HETNAM     RSA N-PROPARGYL-1(S)-AMINOINDAN
FORMUL      RSA    C12 H13 N1

RESIDUE   RSD    150
CONECT      O7     2 C7   C8
CONECT      O1     2 C1   H1
CONECT      O4     2 C4   H42
CONECT      O5     2 C2   C5
CONECT      O2     2 C2   C9
CONECT      O12    2 C12  C14
CONECT      O9     2 C12  C40
CONECT      O52    1 N10
CONECT      O53    1 N10
CONECT      O16    2 C16  C32
CONECT      O24    1 C24
CONECT      O22    1 C22
CONECT      O28    2 C28  H28
CONECT      O23    2 C23  C32
CONECT      O35    2 C35  C41
CONECT      O36    2 C36  H36
CONECT      O33    2 C33 H332
CONECT      O50    2 C50  C51
CONECT      O44    2 C44  H44
CONECT      O47    2 C47 H472
CONECT      O45    2 C45  C48
CONECT      O31    2 C31  C45
CONECT      N10    3 O52  O53  C10
CONECT      N39    4 C39  C42  C43 H392
CONECT      C1     4 O1   C3   C4   C7
CONECT      C2     4 O5   O2   C7   H2
CONECT      C3     4 C1  H31A H32A  H33
CONECT      C4     4 O4   C1   C5   H41
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 O7   C1   C2   H7
CONECT      C8     4 O7   H81  H82  H83
CONECT      C9     4 O2   C10  C14  H9
CONECT      C10    4 N10  C9   C11  C13
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 O12  O9   C11  H12
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    4 O12  C9   C15  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    3 O16  C18  C19
CONECT      C17    3 C20  C21  H17
CONECT      C18    3 C16  C21  C22
CONECT      C19    4 C16  C20  C23 H119
CONECT      C20    3 C17  C19  H20
CONECT      C21    4 C17  C18  C24 H221
CONECT      C22    3 O22  C18  C25
CONECT      C23    4 O23  C19  C34  C40
CONECT      C24    3 O24  C21  C27
CONECT      C25    3 C22  C27  C28
CONECT      C26    3 C29  C30  C37
CONECT      C27    3 C24  C25  C30
CONECT      C28    4 O28  C25  C29 H228
CONECT      C29    3 C26  C28  C31
CONECT      C30    4 C26  C27  H30 H301
CONECT      C31    4 O31  C29  C35  H31
CONECT      C32    4 O16  O23  C33  H32
CONECT      C33    4 O33  C32  C39 H331
CONECT      C34    4 C23 H341 H342 H343
CONECT      C35    4 O35  C31  C36  H35
CONECT      C36    4 O36  C35  C37  C38
CONECT      C37    4 C26  C36 H371 H372
CONECT      C38    4 C36 H381 H382 H383
CONECT      C39    4 N39  C33  C40 H391
CONECT      C40    4 O9   C23  C39  H40
CONECT      C41    4 O35 H411 H412 H413
CONECT      C42    4 N39 H421 H422 H423
CONECT      C43    4 N39 H431 H432 H433
CONECT      C44    4 O44  C46  C47  C50
CONECT      C45    4 O45  O31  C50  H45
CONECT      C46    4 C44 H461 H462 H463
CONECT      C47    4 O47  C44  C48 H471
CONECT      C48    4 O45  C47  C49  H48
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 O50  C44  C45  H50
CONECT      C51    4 O50 H511 H512 H513
CONECT      H1     1 O1
CONECT      H42    1 O4
CONECT      H28    1 O28
CONECT      H36    1 O36
CONECT     H332    1 O33
CONECT      H44    1 O44
CONECT     H472    1 O47
CONECT     H392    1 N39
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H17    1 C17
CONECT     H119    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C21
CONECT     H228    1 C28
CONECT      H30    1 C30
CONECT     H301    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H35    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H45    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT      H50    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
END   
HET    RSD            150
HETNAM     RSD RESPINOMYCIN D
FORMUL      RSD    C51 H75 N2 O22 1+

RESIDUE   RSH     24
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     2 C1   H1
CONECT      C2     4 C1   C3   OT  H2C1
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HB
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      OT     2 C2   HT
CONECT      H1     1 O1
CONECT     H2C1    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      HB     1 O5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      HT     1 OT
END   
HET    RSH             24
HETSYN     RSH D-2-KETO-3-DEOXYGALACTONATE
HETNAM     RSH 3-DEOXY-D-LYXO-HEXONIC ACID
FORMUL      RSH    C6 H12 O6

RESIDUE   RSO     17
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C12    4 C4   C13  O14  H12
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C12  C13
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    RSO             17
HETNAM     RSO R-STYRENE OXIDE
FORMUL      RSO    C8 H8 O1

RESIDUE   RSS     67
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   C4   C13  H3
CONECT      C4     3 C3   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   C17  H5
CONECT      C6     3 C5   O4   N3
CONECT      O4     1 C6
CONECT      N3     3 C6   C7   HN3
CONECT      C7     4 N3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N4  H121 H122
CONECT      N4     3 C12  C19  C21
CONECT      C13    4 C3   C14 H131 H132
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C5   C18 H171 H172
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 N4   C18  H19
CONECT      C20    3 C18  C21  C22
CONECT      C21    3 N4   C20  C23
CONECT      C22    3 C20  C24  H22
CONECT      C23    3 C21  C25  H23
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C23  C24  H25
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    RSS             67
HETNAM     RSS 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONA
HETNAM   2 RSS DECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC A
HETNAM   3 RSS CID
FORMUL      RSS    C25 H35 N3 O4

RESIDUE    RT     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    RT              37
HETNAM     RT  RIBOSYLTHYMINE-5'-MONOPHOSPHATE
FORMUL      RT     C10 H15 N2 O9 P1

RESIDUE   RTA     73
CONECT      N2     3 RU   C7   C11
CONECT      N3     3 RU   C12  C16
CONECT      N4     3 RU   C17  C21
CONECT      N5     3 RU   C22  C23
CONECT      N6     3 RU   C27  C28
CONECT      C7     4 N2   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    4 N2   C10  C21 H111
CONECT      C12    4 N3   C13  C22 H112
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N3   C15  C27 H116
CONECT      C17    4 N4   C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 N4   C11  C20 H221
CONECT      C22    4 N5   C12  C26 H222
CONECT      C23    4 N5   C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C22  C25 H261 H262
CONECT      C27    4 N6   C16  C31 H227
CONECT      C28    4 N6   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C27  C30 H311 H312
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H116    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C21
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H227    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    RTA             73
HETNAM     RTA (2,2':6',2''-TERPYRIDINE)-(2,2''-BIPYRIDINE) RUTHENIUM 
HETNAM   2 RTA (II)
FORMUL      RTA    C25 H42 N5 Ru1 2+

RESIDUE   RTB     52
CONECT      N2     3 RU   C7   C11
CONECT      N3     3 RU   C12  C16
CONECT      N4     3 RU   C17  C21
CONECT      N5     3 RU   C22  C23
CONECT      N6     3 RU   C27  C28
CONECT      C7     3 N2   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11  C33
CONECT      C11    3 N2   C10  C21
CONECT      C12    3 N3   C13  C22
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 N3   C15  C27
CONECT      C17    3 N4   C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21  C32
CONECT      C21    3 N4   C11  C20
CONECT      C22    3 N5   C12  C26
CONECT      C23    3 N5   C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C22  C25 H261
CONECT      C27    3 N6   C16  C31
CONECT      C28    3 N6   C29 H281
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C27  C30 H311
CONECT      C32    3 C20  C33 H321
CONECT      C33    3 C10  C32 H331
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
END   
HET    RTB             52
HETNAM     RTB (2,2':6',2'-TERPYRIDINE)-(1,10-PHENANTHROLINE) RUTHENIU
HETNAM   2 RTB M (II)
FORMUL      RTB    C27 H19 N5 Ru1 2+

RESIDUE   RTC      7
CONECT      RE     3 C1   C2   C3
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      C1     2 RE   O1
CONECT      C2     2 RE   O2
CONECT      C3     2 RE   O3
END   
HET    RTC              7
HETNAM     RTC RHENIUM (I) TRICARBONYL
FORMUL      RTC    C3 O3 Re1

RESIDUE   RTL     51
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  O1  H151 H152
CONECT      O1     2 C15  HO1
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO1    1 O1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    RTL             51
HETNAM     RTL RETINOL
FORMUL      RTL    C20 H30 O1

RESIDUE   RTP     44
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  N2   C5
CONECT      N2     2 N1   C3
CONECT      N3     3 C6  HN31 HN32
CONECT      C6     3 N3   O3   C3
CONECT      O3     1 C6
CONECT      C3     3 N2   C6   N4
CONECT      N4     2 C3   C5
CONECT      C5     3 N1   N4   H5
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    RTP             44
HETNAM     RTP RIBAVIRIN TRIPHOSPHATE
FORMUL      RTP    C8 H15 N4 O14 P3

RESIDUE   RTR     49
CONECT      N29    2 C28  H29
CONECT      C28    3 N29  N30  C27
CONECT      N30    3 C28 H301 H302
CONECT      C27    3 C28  C26  C25
CONECT      C26    3 C27  C24  H26
CONECT      C24    3 C26  C22  H24
CONECT      C22    3 C24  C23  C21
CONECT      C23    3 C22  C25  H23
CONECT      C25    3 C27  C23  H25
CONECT      C21    4 C22  N19 H211 H212
CONECT      N19    3 C21  C16  C17
CONECT      C16    3 N19  O20  C12
CONECT      O20    1 C16
CONECT      C12    4 C16  N7  H121 H122
CONECT      N7     3 C12  C13  S4
CONECT      C13    4 N7   C17 H131 H132
CONECT      C17    4 N19  C13 H171 H172
CONECT      S4     4 N7   O8   O9   C1
CONECT      O8     1 S4
CONECT      O9     1 S4
CONECT      C1     3 S4   C3   S2
CONECT      C3     3 C1   C6   H3
CONECT      C6     3 C3   C5   C11
CONECT      C5     3 C6   S2   C10
CONECT      S2     2 C1   C5
CONECT      C10    3 C5   C14  H10
CONECT      C14    3 C10  CL   C15
CONECT      CL     1 C14
CONECT      C15    3 C14  C11  H15
CONECT      C11    3 C6   C15  H11
CONECT      H29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H11    1 C11
END   
HET    RTR             49
HETNAM     RTR 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPER
HETNAM   2 RTR AZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
FORMUL      RTR    C20 H19 Cl1 N4 O3 S2

RESIDUE    RU      1
END   
HET    RU               1
HETNAM     RU  RUTHENIUM ION
FORMUL      RU     Ru1 3+

RESIDUE   RU7     27
CONECT      C10    4 C8  H101 H102 H103
CONECT      C8     4 C10  C9   C4   H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C4     4 C8   C5   C3   RU1
CONECT      C5     4 C4   C6   RU1  H5
CONECT      C6     4 C5   C1   RU1  H6
CONECT      C3     4 C4   C2   RU1  H3
CONECT      C2     4 C3   C1   RU1  H2
CONECT      C1     4 C6   C2   C7   RU1
CONECT      C7     4 C1   H71  H72  H73
CONECT      CL1    1 RU1
CONECT      CL2    1 RU1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    RU7             27
HETNAM     RU7 PARA-CYMENE RUTHENIUM CHLORIDE
FORMUL      RU7    C10 H14 Cl2 Ru1

RESIDUE   RUA     95
CONECT      C38    4 C17 H381 H382 H383
CONECT      C17    3 C38  C18  C16
CONECT      C18    4 C17  C19  H18 H181
CONECT      C19    4 C18  N14  C20 H119
CONECT      C16    3 C17  C15  H16
CONECT      C15    4 C16  N14  H15 H151
CONECT      N14    3 C19  C15  RU
CONECT      N25    3 RU   C24  C20
CONECT      C24    4 N25  C23  H24 H241
CONECT      C23    4 C24  C22  H23 H231
CONECT      C20    4 C19  N25  C21 H220
CONECT      C21    4 C20  C22  H21 H211
CONECT      C22    4 C23  C21  C39 H222
CONECT      C39    4 C22 H391 H392 H393
CONECT      N2     3 RU   C3   C7
CONECT      C3     4 N2   C4   H3   H31
CONECT      C4     4 C3   C5   H4   H41
CONECT      C5     4 C4   C6   H5   H51
CONECT      C7     4 N2   C6   C8   H77
CONECT      C6     4 C5   C7   H6   H61
CONECT      C8     4 C7   C9   N13  H88
CONECT      C9     4 C8   C10  H9   H91
CONECT      C10    4 C9   C11  H10 H101
CONECT      C11    4 C10  C12  H11 H111
CONECT      C12    4 C11  N13  H12 H121
CONECT      N13    3 RU   C8   C12
CONECT      N26    3 RU   C27  C31
CONECT      C27    4 N26  C28  H27 H271
CONECT      C28    4 C27  C29  H28 H281
CONECT      C29    4 C28  C30  H29 H291
CONECT      C31    4 N26  C30  C32 H331
CONECT      C30    4 C29  C31  H30 H301
CONECT      C32    4 C31  C33  N37 H332
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H341
CONECT      C35    4 C34  C36  H35 H351
CONECT      C36    4 C35  N37  H36 H361
CONECT      N37    3 RU   C32  C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H18    1 C18
CONECT     H181    1 C18
CONECT     H119    1 C19
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H151    1 C15
CONECT      H24    1 C24
CONECT     H241    1 C24
CONECT      H23    1 C23
CONECT     H231    1 C23
CONECT     H220    1 C20
CONECT      H21    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H3     1 C3
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      H41    1 C4
CONECT      H5     1 C5
CONECT      H51    1 C5
CONECT      H77    1 C7
CONECT      H6     1 C6
CONECT      H61    1 C6
CONECT      H88    1 C8
CONECT      H9     1 C9
CONECT      H91    1 C9
CONECT      H10    1 C10
CONECT     H101    1 C10
CONECT      H11    1 C11
CONECT     H111    1 C11
CONECT      H12    1 C12
CONECT     H121    1 C12
CONECT      H27    1 C27
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H281    1 C28
CONECT      H29    1 C29
CONECT     H291    1 C29
CONECT     H331    1 C31
CONECT      H30    1 C30
CONECT     H301    1 C30
CONECT     H332    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H341    1 C34
CONECT      H35    1 C35
CONECT     H351    1 C35
CONECT      H36    1 C36
CONECT     H361    1 C36
END   
HET    RUA             95
HETNAM     RUA (4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-BIPYRIDINE)
FORMUL      RUA    C32 H56 N6 Ru1

RESIDUE   RUB     30
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   P1
CONECT      O2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P2
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      P2     4 O5   O4P  O5P  O6P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    RUB             30
HETNAM     RUB RIBULOSE-1,5-DIPHOSPHATE
FORMUL      RUB    C5 H12 O11 P2

RESIDUE   RUN     93
CONECT      C1'    3 O1'  C2D  C5'
CONECT      O1'    1 C1'
CONECT      C2D    4 C1'  C3'  C4D  H2'
CONECT      C3'    4 C2D H3'1 H3'2 H3'3
CONECT      C4D    4 C2D H4'1 H4'2 H4'3
CONECT      N1'    3 C2'  C5'  HN1
CONECT      C2'    3 N1'  N3'  C1
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  C5'  H4'
CONECT      C5'    3 C1'  N1'  C4'
CONECT      C1     4 C2'  C2   CA   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N5   CB   H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   O6   C7
CONECT      O6     1 C6
CONECT      C7     4 C6   N8   C10  H7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O9   OC
CONECT      O9     1 C9
CONECT      C10    4 C7   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      CA     4 C1   C1A  HA1  HA2
CONECT      C1A    3 CA   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      CB     4 C4   C1B  HB1  HB2
CONECT      C1B    3 CB   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      OC     2 C9   CC
CONECT      CC     4 OC   C1C  HC1  HC2
CONECT      C1C    3 CC   C2C  C6C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 C3C  C5C  H4C
CONECT      C5C    3 C4C  C6C  H5C
CONECT      C6C    3 C1C  C5C  H6C
CONECT      H2'    1 C2D
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT     H4'1    1 C4D
CONECT     H4'2    1 C4D
CONECT     H4'3    1 C4D
CONECT      HN1    1 N1'
CONECT      H4'    1 C4'
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
END   
HET    RUN             93
HETSYN     RUN SB206343
HETNAM     RUN 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL
HETNAM   2 RUN ]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOL
HETNAM   3 RUN E
FORMUL      RUN    C38 H46 N4 O5

RESIDUE   RUP     73
CONECT      C1     4 C6   C5   C2   H1
CONECT      C6     4 C1   C9   H61  H62
CONECT      C9     4 C6   N10  C8   C11
CONECT      N10    3 C9   C12  H10
CONECT      C12    3 N10  O17  N13
CONECT      O17    1 C12
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 N13  C26  C15  H14
CONECT      C26    3 C14  O31  N27
CONECT      O31    1 C26
CONECT      N27    3 C26  C28  H27
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    3 C29  C36  C32
CONECT      C36    3 C30  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C30  C33  H32
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C22  C18
CONECT      C22    3 C16  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C23  C18
CONECT      C23    3 C19  N25  N24
CONECT      N25    3 C23 H251 H252
CONECT      N24    2 C23  H24
CONECT      C18    3 C16  C19  H18
CONECT      C8     4 C9   C7   H81  H82
CONECT      C11    4 C9   C4  H111 H112
CONECT      C4     4 C11  C5   C3   H4
CONECT      C5     4 C1   C4   H51  H52
CONECT      C3     4 C4   C7   H31 H32A
CONECT      C2     4 C1   C7  H21A H22A
CONECT      C7     4 C8   C3   C2   H7
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H10    1 N10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H24    1 N24
CONECT      H18    1 C18
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H7     1 C7
END   
HET    RUP             73
HETNAM     RUP (R)-2-(3-ADAMANTAN-1-YL-UREIDO)-3-(3-CARBAMIMIDOYL-PHEN
HETNAM   2 RUP YL)-N-PHENETHYL-PROPIONAMIDE
FORMUL      RUP    C29 H37 N5 O2

RESIDUE   RUT     73
CONECT      O1     2 C1   C8
CONECT      C1     3 O1   C2   C10
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   C16
CONECT      C3     3 C2   O3   C9
CONECT      O3     1 C3
CONECT      C4     3 O4   C5   C9
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O5   C7
CONECT      O5     2 C6   HO5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O6   C13
CONECT      O6     2 C12  HO6
CONECT      C13    3 C12  O7   C14
CONECT      O7     2 C13  HO7
CONECT      C14    3 C13  C15  H2
CONECT      C15    3 C10  C14  H1
CONECT      C16    4 O2   C17  O11  H16
CONECT      C17    4 C16  O8   C18  H17
CONECT      O8     2 C17  HO8
CONECT      C18    4 C17  O9   C19  H18
CONECT      O9     2 C18  HO9
CONECT      C19    4 C18  O10  C20  H19
CONECT      O10    2 C19  H10
CONECT      C20    4 C19  C21  O11  H20
CONECT      C21    4 C20  O12 H211 H212
CONECT      O11    2 C16  C20
CONECT      C22    4 O12  C23  O16  H22
CONECT      O12    2 C21  C22
CONECT      C23    4 C22  O13  C24  H23
CONECT      O13    2 C23  H13
CONECT      C24    4 C23  O14  C25  H24
CONECT      O14    2 C24  H14
CONECT      C25    4 C24  O15  C26  H25
CONECT      O15    2 C25  H15
CONECT      C26    4 C25  C27  O16  H26
CONECT      C27    4 C26 H271 H272 H273
CONECT      O16    2 C22  C26
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      H2     1 C14
CONECT      H1     1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HO8    1 O8
CONECT      H18    1 C18
CONECT      HO9    1 O9
CONECT      H19    1 C19
CONECT      H10    1 O10
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H13    1 O13
CONECT      H24    1 C24
CONECT      H14    1 O14
CONECT      H25    1 C25
CONECT      H15    1 O15
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    RUT             73
HETSYN     RUT 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN-
HETSYN   2 RUT 3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOP
HETSYN   3 RUT YRANOSIDE
HETNAM     RUT RUTIN
FORMUL      RUT    C27 H30 O16

RESIDUE   RVP     34
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P   HOP1
CONECT      O2P    2 P   HOP2
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   N4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   N4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   HN1  HN2
CONECT      N4     2 N9   C5
xxCONECT     HOP1    1 O1P
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      HC8    1 C8
CONECT      HN1    1 N1
CONECT      HN2    1 N1
END   
HET    RVP             34
HETNAM     RVP RIBAVIRIN MONOPHOSPHATE
FORMUL      RVP    C8 H13 N4 O8 P1

RESIDUE   RWF     39
CONECT      C1     3 C14  C15  C19
CONECT      C2     4 C3   C6   C13  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C5   O3
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT      C6     3 C2   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C13  O1   O2
CONECT      C12    3 C6   C10  H12
CONECT      C13    3 C2   C11  C14
CONECT      C14    3 C1   C13  O4
CONECT      C15    3 C1   C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C1   C18  O1
CONECT      O1     2 C11  C19
CONECT      O2     1 C11
CONECT      O3     1 C4
CONECT      O4     2 C14  H4
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H4     1 O4
END   
HET    RWF             39
HETNAM     RWF R-WARFARIN
FORMUL      RWF    C19 H16 O4

RESIDUE   RWJ     52
CONECT      C51    4 C52  C55  CP  H511
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C51  C54 H551 H552
CONECT      CP     3 C51  OP   N
CONECT      OP     1 CP
CONECT      N      3 CP   CA   H1N
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE1
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HN11
CONECT      NH2    3 CZ  HN21 HN22
CONECT      O      1 C
CONECT      N5     2 C5   C61
CONECT      C5     3 N5   S5   C
CONECT      S5     2 C5   C62
CONECT      C61    3 N5   C62  C66
CONECT      C62    3 S5   C61  C63
CONECT      C63    3 C62  C64 H631
CONECT      C64    3 C63  C65 H641
CONECT      C65    3 C64  C66 H651
CONECT      C66    3 C61  C65 H661
CONECT      C      3 CA   O    C5
CONECT     H511    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT      H1N    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 NE
CONECT     HN11    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT     H631    1 C63
CONECT     H641    1 C64
CONECT     H651    1 C65
CONECT     H661    1 C66
END   
HET    RWJ             52
HETSYN     RWJ RWJ-51084
HETNAM     RWJ CYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2-CARBONY
HETNAM   2 RWJ L)-4-GUANIDINO-BUTYL]-AMIDE
FORMUL      RWJ    C19 H25 N5 O2 S1

RESIDUE   RX3     80
CONECT      OXT    2 C24 HOXT
CONECT      C24    3 OXT  O6   C23
CONECT      O6     1 C24
CONECT      C23    4 C24  C25  N2   H23
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    3 C25  C28  C27
CONECT      C28    3 C26  C30  C29
CONECT      C30    3 C28  C32  H30
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C31  H33
CONECT      C31    3 C33  C29  H31
CONECT      C29    3 C28  C31  N3
CONECT      N3     3 C29  C27  HN3
CONECT      C27    3 C26  N3   H27
CONECT      N2     3 C23  C19  HN2
CONECT      C19    3 N2   O5   C18
CONECT      O5     1 C19
CONECT      C18    4 C19  C20  C17  H18
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C17 H221 H222
CONECT      C17    4 C18  C22  P1   H17
CONECT      P1     4 C17  O3   O4   C9
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      C9     4 P1   C10  N1   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C13  C12
CONECT      C13    3 C11  C15  H13
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C14  H16
CONECT      C14    3 C16  C12  H14
CONECT      C12    3 C11  C14  H12
CONECT      N1     3 C9   C1   HN1
CONECT      C1     3 N1   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C6   H8
CONECT      C6     3 C4   C8   H6
CONECT     HOXT    1 OXT
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H31    1 C31
CONECT      HN3    1 N3
CONECT      H27    1 C27
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H17    1 C17
xxCONECT      HO4    1 O4
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H6     1 C6
END   
HET    RX3             80
HETNAM     RX3 N-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}
HETNAM   2 RX3 -2-PHENYLETHYL](HYDROXY)PHOSPHORYL]CYCLOPENTYL}CARBONYL
HETNAM   3 RX3 )-L-TRYPTOPHAN
FORMUL      RX3    C33 H36 N3 O7 P1

RESIDUE   RXP     93
CONECT      N1     3 C11 HN11 HN22
CONECT      N2     3 C1   C12  HN2
CONECT      C1     4 N2   C2   C11  H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C6   C7
CONECT      C5     3 C3   N3   H5
CONECT      N3     3 C5   C6   HN3
CONECT      C6     3 C4   N3   C8
CONECT      C7     3 C4   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C8   C9   H10
CONECT      C11    3 N1   C1   O1
CONECT      O1     1 C11
CONECT      O2     1 C12
CONECT      C12    3 N2   O2   C20
CONECT      C13    4 C20  C38 H131 H132
CONECT      C14    3 C15  C19  C39
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C12  C13  C21  H20
CONECT      C38    4 C13  C39 H381 H382
CONECT      C39    4 C14  C38 H391 H392
CONECT      C21    4 C20  P   H211 H212
CONECT      P      4 C21  O1P  O2P  C22
CONECT      O1P    1 P
CONECT      O2P    2 P    HOP
CONECT      N4     3 C22  C30  HN4
CONECT      C22    4 P    N4   C23  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  C26
CONECT      C25    3 C24  C27  H25
CONECT      C26    3 C24  C28  H26
CONECT      C27    3 C25  C29  H27
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C27  C28  H29
CONECT      C30    3 N4   O5   O6
CONECT      O5     1 C30
CONECT      O6     2 C30  C31
CONECT      C31    4 O6   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT     HN11    1 N1
CONECT     HN22    1 N1
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H211    1 C21
CONECT     H212    1 C21
xxCONECT      HOP    1 O2P
CONECT      HN4    1 N4
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    RXP             93
HETNAM     RXP 1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1-CARBAMOY
HETNAM   2 RXP L-2-(1H-INDOL-3-YL)-ETHYLCARBAMOYL]-5-PHENYL-PENTYL}-PH
HETNAM   3 RXP OSPHINIC ACID
FORMUL      RXP    C39 H43 N4 O6 P1

RESIDUE   RYU     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C71  O71  C8
CONECT      C71    4 C7  H711 H712 H713
CONECT      O71    2 C7   H71
CONECT      C8     3 C7   N9   C10
CONECT      N9     3 C5   C8   H9
CONECT      C10    3 C8   C11  C14
CONECT      C11    3 C10  O11  N12
CONECT      O11    1 C11
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  S19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S19    4 C16  O19  O1   N20
CONECT      O19    1 S19
CONECT      O1     1 S19
CONECT      N20    3 S19  C21  C25
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  O23  C24  H23
CONECT      O23    2 C23  HA
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 N20  C24 H251 H252
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT      H71    1 O71
CONECT      H9     1 N9
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      HA     1 O23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
END   
HET    RYU             54
HETNAM     RYU (2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL
HETNAM   2 RYU ]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE
FORMUL      RYU    C22 H23 N3 O5 S1

RESIDUE    S       1
END   
HET    S                1
HETNAM     S   SULFUR ATOM
FORMUL      S      S1

RESIDUE   S01     58
CONECT      C1     3 C2   C10  C29
CONECT      C2     3 C1   C4   H2
CONECT      C4     3 C2   C6   H4
CONECT      C6     3 C4   CL7  C8
CONECT      CL7    1 C6
CONECT      C8     3 C6   C10  H8
CONECT      C10    3 C1   C8   C11
CONECT      C11    4 C10  C14 H111 H112
CONECT      C14    4 C11  C17 H141 H142
CONECT      C17    3 C14  C18  C27
CONECT      C18    3 C17  N19  C29
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C22  H20
CONECT      C22    3 C20  C23  C27
CONECT      C23    4 C22 H231 H232 H233
CONECT      C27    3 C17  C22  H27
CONECT      C29    3 C1   C18  C30
CONECT      C30    3 C29  C31  C41
CONECT      C31    4 C30  C34 H311 H312
CONECT      C34    4 C31  N37 H341 H342
CONECT      N37    3 C34  C38  C44
CONECT      C38    4 N37  C41 H381 H382
CONECT      C41    4 C30  C38 H411 H412
CONECT      C44    3 N37  O45  C46
CONECT      O45    1 C44
CONECT      C46    4 C44  C49 H461 H462
CONECT      C49    3 C46  C50  C57
CONECT      C50    3 C49  C52  H50
CONECT      C52    3 C50  N54  H52
CONECT      N54    2 C52  C55
CONECT      C55    3 N54  C57  H55
CONECT      C57    3 C49  C55  H57
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H27    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H55    1 C55
CONECT      H57    1 C57
END   
HET    S01             58
HETNAM     S01 1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]CYCLOHEPT
HETNAM   2 S01 A[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-2-PYRIDIN-4
HETNAM   3 S01 -YL-ETHANONE
FORMUL      S01    C27 H26 Cl1 N3 O1

RESIDUE   S02     57
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  CA' H5'1 H5'2
CONECT      CA'    4 C5'  OB'  HA1  HA2
CONECT      OB'    2 CA'  C1A
CONECT      C1A    4 OB'  C6A  C2A  H1A
CONECT      C6A    4 C1A  C5A H6A1 H6A2
CONECT      C2A    4 C1A  C3A H2A1 H2A2
CONECT      C3A    4 C2A  C4A H3A1 H3A2
CONECT      C4A    3 C3A  C7A  C5A
CONECT      C7A    3 C4A  C7B  H7A
CONECT      C5A    4 C6A  C4A H5A1 H5A2
CONECT      C1B    4 C6B  C2B  OC'  H1B
CONECT      C6B    4 C1B  C5B H6B1 H6B2
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    3 C3B  C7B  C5B
CONECT      C7B    3 C7A  C4B  H7B
CONECT      C5B    4 C6B  C4B H5B1 H5B2
CONECT      OC'    2 C1B  CD'
CONECT      CD'    4 OC'  C3' HD'1 HD'2
CONECT      C3'    4 CD'  O3' H3'1 H3'2
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HA1    1 CA'
CONECT      HA2    1 CA'
CONECT      H1A    1 C1A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H7A    1 C7A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H1B    1 C1B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT      H7B    1 C7B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     HO3'    1 O3'
END   
HET    S02             57
HETSYN     S02 STILBENEDIETHER NUCLEOTIDE LINKER
HETNAM     S02 PHOSPHORIC ACID MONO-[2-(4-{2-[4-(2-HYDROXY-ETHOXY)-CYC
HETNAM   2 S02 LOHEXYLIDENE]-ETHYLIDENE}-CYCLOHEXYLOXY) -ETHYL] ESTER
FORMUL      S02    C18 H31 O7 P1

RESIDUE   S03     59
CONECT      N33    3 C1  H331 H332
CONECT      C1     3 N33  N6   C2
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   N4   H5
CONECT      C2     3 C1   C9   C3
CONECT      C9     3 C2   C10  C8
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O16  C15
CONECT      O16    2 C14  C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      C15    3 C10  C14  H15
CONECT      C8     3 C9   N7   H8
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C5   C3
CONECT      N7     3 C8   C3   C18
CONECT      C18    3 N7   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  C24
CONECT      C24    4 C21  N26 H241 H242
CONECT      N26    3 C24  C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C31    4 N26  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C28  C30  O32  H29
CONECT      O32    2 C29  H32
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H29    1 C29
CONECT      H32    1 O32
END   
HET    S03             59
HETNAM     S03 1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRI
HETNAM   2 S03 MIDIN-7-YL]BENZYL}PIPERIDIN-4-OL
FORMUL      S03    C25 H27 N5 O2

RESIDUE   S0H     17
CONECT      P1     4 C2   O13  O14  O15
CONECT      C2     4 P1   C3   H21  H22
CONECT      C3     4 C2   O6   C1   H3
CONECT      O6     2 C3   HO6
CONECT      C1     4 C3   H11  H12 H13A
CONECT      O13    2 P1   H13
CONECT      O14    1 P1
CONECT      O15    2 P1   H15
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO6    1 O6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
xxCONECT      H13    1 O13
xxCONECT      H15    1 O15
END   
HET    S0H             17
HETNAM     S0H (S)-2-HYDROXYPROPYLPHOSPHONIC ACID
FORMUL      S0H    C3 H9 O4 P1

RESIDUE   S10     33
CONECT      O15    1 C10
CONECT      C10    3 O15  O11  N9
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      N9     3 C10  C8   H9
CONECT      C8     4 N9   C7  H8C1 H8C2
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C6     4 C7   N5  H6C1 H6C2
CONECT      N5     3 C6   C4   H5
CONECT      C4     3 N5   O14  O3
CONECT      O14    1 C4
CONECT      O3     2 C4   C2
CONECT      C2     4 O3   C1  H2C1 H2C2
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H9     1 N9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 N5
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    S10             33
HETNAM     S10 DIETHYL PROPANE-1,3-DIYLBISCARBAMATE
FORMUL      S10    C9 H18 N2 O4

RESIDUE   S11     49
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   C3   C12
CONECT      C3     3 C2   N4   S1
CONECT      N4     3 C3   C5   C15
CONECT      C5     3 N1   N4   CA
CONECT      C6     3 S1   C7   C11
CONECT      S1     2 C3   C6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   CL1  C9
CONECT      CL1    1 C8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   CL2  C11
CONECT      CL2    1 C10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C2   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 N4   C16 H151 H152
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  N19  H20
CONECT      N19    2 C20  C18
CONECT      C18    3 N19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      CA     4 C5   O22  HA1  HA2
CONECT      O22    2 CA   C23
CONECT      C23    3 O22  N24  O25
CONECT      N24    3 C23 H241 H242
CONECT      O25    1 C23
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    S11             49
HETNAM     S11 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-
HETNAM   2 S11 METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE
FORMUL      S11    C20 H20 Cl2 N4 O2 S1

RESIDUE   S14     56
CONECT      C1     3 C2   N6   N9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   N6   H5
CONECT      N6     3 C1   C5   N7
CONECT      N7     2 N6   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C1   C8
CONECT      C14    3 C4   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C24    4 C17  C25  C28  H24
CONECT      C25    4 C24  C26  N30  H25
CONECT      C26    3 C25  N27  O32
CONECT      N27    3 C26  C43  C46
CONECT      C28    3 C24  O33  N34
CONECT      N30    3 C25 H301 H302
CONECT      O32    1 C26
CONECT      O33    1 C28
CONECT      N34    3 C28  C35  C39
CONECT      C35    4 N34 H351 H352 H353
CONECT      C39    4 N34 H391 H392 H393
CONECT      C43    4 N27  C44 H431 H432
CONECT      C44    4 C43  C45  F53  H44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 N27  C45 H461 H462
CONECT      F53    1 C44
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
END   
HET    S14             56
HETNAM     S14 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3
HETNAM   2 S14 S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2
HETNAM   3 S14 ,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM
FORMUL      S14    C22 H25 F1 N6 O2

RESIDUE   S1A     81
CONECT      C1     3 C2   O1   O18
CONECT      C2     4 C1   C3   C19  H2
CONECT      C3     4 C2   C4   O3   O7
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   C21  H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   C22  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12  O11  H11
CONECT      C12    4 C11  C13  O12  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C25  O18  H17
CONECT      C19    4 C2  H191 H192 H193
CONECT      C20    4 O4  H201 H202 H203
CONECT      C21    4 C6  H211 H212 H213
CONECT      C22    4 C8  H221 H222 H223
CONECT      C23    4 O11 H231 H232 H233
CONECT      C24    4 O12 H241 H242 H243
CONECT      C25    3 C17  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O1     1 C1
CONECT      O3     2 C3   H3
CONECT      O4     2 C4   C20
CONECT      O5     2 C5   HA
CONECT      O7     2 C3   C7
CONECT      O11    2 C11  C23
CONECT      O12    2 C12  C24
CONECT      O18    2 C1   C17
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H3     1 O3
CONECT      HA     1 O5
END   
HET    S1A             81
HETNAM     S1A SORAPHEN A
FORMUL      S1A    C29 H44 O8

RESIDUE   S1H     65
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   S1
CONECT      OXT    2 C    HXT
CONECT      C1     4 C2   S1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      S1     4 OG   C1   O1S  O2S
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    S1H             65
HETNAM     S1H 1-HEXADECANOSULFONYL-O-L-SERINE
FORMUL      S1H    C19 H39 N1 O5 S1

RESIDUE   S1S    101
CONECT      O9     2 C40  HO9
CONECT      C40    3 O9   O8   C39
CONECT      O8     1 C40
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C15  C37  H38
CONECT      C15    4 C38  C16  C14  H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C22  C20
CONECT      C22    4 C19  C24  C23  H22
CONECT      C24    3 C22  O3   O2
CONECT      O3     1 C24
CONECT      O2     2 C24  HO2
CONECT      C23    3 C22  O1   O
CONECT      O1     2 C23  HO1
CONECT      O      1 C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C37    3 C38  O7   N3
CONECT      O7     1 C37
CONECT      N3     3 C37  C31  HN3
CONECT      C31    4 N3   C32  C36  C30
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C31  C35 H361 H362
CONECT      C30    3 C31  O6   N2
CONECT      O6     1 C30
CONECT      N2     3 C30  C27  HN2
CONECT      C27    4 N2   C28  C26  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  N1   O5
CONECT      N1     3 C29 HN11 HN12
CONECT      O5     1 C29
CONECT      C26    3 C27  O4   N
CONECT      O4     1 C26
CONECT      N      3 C26  C25  HN
CONECT      C25    4 N    C11 H251 H252
CONECT      C11    4 C12  C25  C10  H11
CONECT      C10    4 C11  C   H101 H102
CONECT      C      3 C10  C1   C8
CONECT      C1     3 C    C2   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C9   HC3
CONECT      C9     3 C3   C8   C4
CONECT      C8     3 C    C9   C7
CONECT      C7     3 C8   C6   HC7
CONECT      C6     3 C7   C5   HC6
CONECT      C5     3 C6   C4   HC5
CONECT      C4     3 C9   C5   HC4
CONECT      HO9    1 O9
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H38    1 C38
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN3    1 N3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      HN2    1 N2
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN     1 N
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC7    1 C7
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC4    1 C4
END   
HET    S1S            101
HETNAM     S1S 2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-(CARBOXY
HETNAM   2 S1S METHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-TRIOXO-7,16,
HETNAM   3 S1S 19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)PHENYL)MALONIC ACI
HETNAM   4 S1S D
FORMUL      S1S    C41 H46 N4 O10

RESIDUE   S27     53
CONECT      C1     3 C2   C6   P7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      P7     4 C1   O8   C9   N10
CONECT      O8     1 P7
CONECT      C9     4 P7   H91  H92  H93
CONECT      N10    3 P7   C11  C18
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 N10  C    C7   H18
CONECT      C      3 C18  NA   OB
CONECT      NA     3 C    OA   HNA
CONECT      OA     2 NA   HOA
CONECT      OB     1 C
CONECT      C7     4 C18  C8   H71  H72
CONECT      C8     4 C7   C10  C23  H8
CONECT      C10    4 C8  H101 H102 H103
CONECT      C23    4 C8  H231 H232 H233
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HNA    1 NA
CONECT      HOA    1 OA
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    S27             53
HETNAM     S27 N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[P
HETNAM   2 S27 HENYL]-P-[METHYL]PHOSPHINAMID
FORMUL      S27    C20 H27 N2 O3 P1

RESIDUE   S2A     73
CONECT      C10    3 CW9  CW5  CW1
CONECT      C11    4 CW9  C12  C23  H11
CONECT      CW9    4 C10  C11  C25  CW8
CONECT      C22    3 C23  C21  H22
CONECT      C25    3 CW9  C24  H25
CONECT      C12    4 C11  C24  C13  H12
CONECT      C23    3 C11  C22  C14
CONECT      CW5    3 C10  CW4  CW6
CONECT      C24    3 C25  C12  H24
CONECT      CW8    3 CW9  CW7  OW1
CONECT      C14    3 C23  C15  C13
CONECT      CW1    3 C10  CW2  HW1
CONECT      CW2    3 CW1  CW3  OW2
CONECT      C16    3 C21  C15  C17
CONECT      CW3    3 CW2  CW4  HW3
CONECT      CW4    3 CW5  CW3  HW4
CONECT      C21    3 C22  C16  C20
CONECT      CW7    3 CW8  CW6  HW7
CONECT      C15    3 C14  C16  H15
CONECT      C20    3 C21  C19  H20
CONECT      C13    4 C12  C14  OW3  H13
CONECT      CW6    3 CW5  CW7  HW6
CONECT      C18    3 C17  C19  H18
CONECT      C17    3 C16  C18  H17
CONECT      C19    3 C20  C18  H19
CONECT      C26    4 OW7  C27  OW3  H26
CONECT      OW7    2 C26  C30
CONECT      C30    4 OW7  C29  C31  H30
CONECT      C29    4 C30  OW5  C28  H29
CONECT      OW5    2 C29 HOW5
CONECT      C28    4 C29  OW4  C27  H28
CONECT      OW4    2 C28 HOW4
CONECT      C27    4 C26  C28  NW1  H27
CONECT      NW1    3 C27  CN  HNW1
CONECT      C31    4 C30 H311 H312 H313
CONECT      OW3    2 C13  C26
CONECT      CN     4 NW1  HN1  HN2  HN3
CONECT      OW2    2 CW2  CM
CONECT      CM     4 OW2  HM1  HM2  HM3
CONECT      OW1    1 CW8
CONECT      H11    1 C11
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H12    1 C12
CONECT      H24    1 C24
CONECT      HW1    1 CW1
CONECT      HW3    1 CW3
CONECT      HW4    1 CW4
CONECT      HW7    1 CW7
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H13    1 C13
CONECT      HW6    1 CW6
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HOW5    1 OW5
CONECT      H28    1 C28
CONECT     HOW4    1 OW4
CONECT      H27    1 C27
CONECT     HNW1    1 NW1
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    S2A             73
HETSYN     S2A SPIROCYCLIC ALKENE
HETNAM     S2A (1R,3A'S,10'S,10A'R)-7-METHOXY-2-OXO-10',10A'-DIHYDRO-2
HETNAM   2 S2A H,3A'H-SPIRO[NAPHTHALENE-1,3'-PENTALENO[1,2-B]NAPHTHALE
HETNAM   3 S2A N]-10'-YL 2,6-DIDEOXY-2-(METHYLAMINO)-ALPHA-D-GALACTOPY
HETNAM   4 S2A RANOSIDE
FORMUL      S2A    C33 H33 N1 O6

RESIDUE   S2C     26
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 OXT  CA   O
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD1  HD2
CONECT      CE     4 CD   B    HE1  HE2
CONECT      B      4 CE   O1   O2   O3
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      O3     2 B    HO3
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    S2C             26
HETNAM     S2C S-2-(BORONOETHYL)-L-CYSTEINE
FORMUL      S2C    C5 H13 B1 N1 O5 S1 1-

RESIDUE   S2M     47
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 C5   N1   H6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      N3     3 C4   C2   H3
CONECT      S2     1 C2
CONECT      C2     3 N3   S2   N1
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP2  OP1  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C6   C2   C1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O2'    2 C2'  CA'
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      OP3    2 P   HOP3
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H3     1 N3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
xxCONECT     HOP3    1 OP3
END   
HET    S2M             47
HETNAM     S2M 2'-O-[2-(METHOXY)ETHYL]-2-THIOTHYMIDINE-5'-MONOPHOSPHAT
HETNAM   2 S2M E
FORMUL      S2M    C13 H21 N2 O9 P1 S1

RESIDUE   S3P     27
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   O4   O5
CONECT      O1     2 C3   P1
CONECT      O2     2 C4   HO2
CONECT      O3     2 C5   HO3
CONECT      O4     2 C7   HO4
CONECT      O5     1 C7
CONECT      P1     4 O1   O6   O7   O8
CONECT      O6     1 P1
CONECT      O7     2 P1   HO7
CONECT      O8     2 P1   HO8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
END   
HET    S3P             27
HETNAM     S3P SHIKIMATE-3-PHOSPHATE
FORMUL      S3P    C7 H11 O8 P1

RESIDUE   S48     68
CONECT      CAB    4 NBJ HAB1 HAB2 HAB3
CONECT      NBJ    3 CAB  CAR  CAP
CONECT      CAR    3 NBJ  CBE  HAR
CONECT      CAP    3 NBJ  NAX  HAP
CONECT      NAX    2 CAP  CBE
CONECT      CBE    3 CAR  NAX  SBL
CONECT      SBL    4 CBE  OAE  OAF  N
CONECT      OAE    1 SBL
CONECT      OAF    1 SBL
CONECT      N      3 SBL  CA   CBG
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    OAY
CONECT      O      1 C
CONECT      OAY    2 C    CAA
CONECT      CAA    4 OAY HAA1 HAA2 HAA3
CONECT      CBG    4 N    CAV  CAS  HBG
CONECT      CAV    4 CBG  NBH HAV1 HAV2
CONECT      CAS    4 CBG  CBC HAS1 HAS2
CONECT      CBC    3 CAS  CAQ  CBF
CONECT      CAQ    3 CBC  CBB  HAQ
CONECT      CBB    3 CAQ  CBA  CAL
CONECT      CBA    3 CBB  CAJ  CAK
CONECT      CAJ    3 CBA  CAH  HAJ
CONECT      CAH    3 CAJ  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAK    3 CBA  CAI  HAK
CONECT      CAL    3 CBB  CAM  HAL
CONECT      CAM    3 CAL  CBF  HAM
CONECT      CBF    3 CBC  CAM  NBH
CONECT      NBH    3 CAV  CBF  CAU
CONECT      CAU    4 NBH  CBD HAU1 HAU2
CONECT      CBD    3 CAU  CAN  NBK
CONECT      CAN    3 CBD  NAW  HAN
CONECT      NAW    2 CAN  CAO
CONECT      CAO    3 NAW  NBK  HAO
CONECT      NBK    3 CBD  CAO  CAC
CONECT      CAC    4 NBK HAC1 HAC2 HAC3
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HBG    1 CBG
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAQ    1 CAQ
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
END   
HET    S48             68
HETNAM     S48 METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6-
HETNAM   2 S48 PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H
HETNAM   3 S48 -IMIDAZOL-4-YL)SULFONYL]GLYCINATE
FORMUL      S48    C27 H30 N6 O4 S1

RESIDUE   S4C     35
CONECT      N1     3 C2   C1'  C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C1'    4 N1   C2'  S4'  H1'
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C2'    4 C1'  O2'  C3'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C4'    4 C3'  S4'  C5'  H4'
CONECT      S4'    2 C1'  C4'
CONECT      OP1    2 P    H1P
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      OP2    2 P    H2P
CONECT      P      4 OP1  O5'  OP2  OP3
CONECT      OP3    1 P
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H4'    1 C4'
xxCONECT      H1P    1 OP1
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT      H2P    1 OP2
END   
HET    S4C             35
HETNAM     S4C 4'-THIO-4'-DEOXY-CYTOSINE-5'-MONOPHOSPHATE
FORMUL      S4C    C9 H14 N3 O7 P1 S1

RESIDUE   S4M     48
CONECT      CA     4 N    CB   HA1  HA2
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     4 CG   CE   C5'  HSD
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HSD    1 SD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    S4M             48
HETNAM     S4M 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-
HETNAM   2 S4M DEOXYADENOSINE
FORMUL      S4M    C14 H24 N6 O3 S1

RESIDUE   S4U     34
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      O5'    2 P    C5'
CONECT      S4     1 C4
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 S4   N3   C5
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    S4U             34
HETNAM     S4U 4-THIOURIDINE-5'-PHOSPHATE
FORMUL      S4U    C9 H13 N2 O8 P1 S1

RESIDUE   S57     42
CONECT      C1     4 O4   H11  H12  H13
CONECT      O4     2 C1   C4A
CONECT      C4A    3 O4   C3A  C5A
CONECT      C3A    3 C4A  C2A  H3A
CONECT      C2A    3 C3A  CL   C1A
CONECT      CL     1 C2A
CONECT      C1A    3 C2A  C6A  O1
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      O1     2 C1A  C6B
CONECT      C6B    4 O1   C5B H6B1 H6B2
CONECT      C5B    4 C6B  C4B H5B1 H5B2
CONECT      C4B    4 C5B  C3B H4B1 H4B2
CONECT      C3B    4 C4B  C2B H3B1 H3B2
CONECT      C2B    4 C3B  C1B H2B1 H2B2
CONECT      C1B    4 C2B  N1  H1B1 H1B2
CONECT      N1     3 C1B  C2C  C5C
CONECT      C2C    3 N1   N3   H2C
CONECT      N3     2 C2C  C4C
CONECT      C4C    3 N3   C5C  H4C
CONECT      C5C    3 N1   C4C  H5C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3A    1 C3A
CONECT      H6A    1 C6A
CONECT      H5A    1 C5A
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT      H2C    1 C2C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
END   
HET    S57             42
HETNAM     S57 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE
FORMUL      S57    C16 H21 Cl1 N2 O2

RESIDUE   S58     37
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C11  N1
CONECT      C3     3 C1   C4   N2
CONECT      C4     4 C3   F1   F2   F3
CONECT      C5     3 C6   C10  N1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   S1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  BR1
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1     3 C2   C5   N2
CONECT      N2     2 C3   N1
CONECT      N3     3 S1  HN31 HN32
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      BR1    1 C14
CONECT      F1     1 C4
CONECT      F2     1 C4
CONECT      F3     1 C4
CONECT      S1     4 C8   N3   O1   O2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    S58             37
HETNAM     S58 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYL
HETNAM   2 S58 PYRAZOLE
FORMUL      S58    C16 H11 Br1 F3 N3 O2 S1

RESIDUE   S5H     68
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CH1
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  O20  C21
CONECT      O20    1 C20
CONECT      C21    4 C20 H211 H212 H213
CONECT      CH1    3 O3   OH1  CH2
CONECT      OH1    1 CH1
CONECT      CH2    4 CH1  CH3 HH21 HH22
CONECT      CH3    4 CH2  CH4 HH31 HH32
CONECT      CH4    3 CH3  OH4  OH5
CONECT      OH4    1 CH4
CONECT      OH5    2 CH4 HOH5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
xxCONECT     HOH5    1 OH5
END   
HET    S5H             68
HETNAM     S5H 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE
FORMUL      S5H    C25 H38 O5

RESIDUE   S6G     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   S6   N1
CONECT      S6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    S6G             37
HETNAM     S6G 6-THIO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      S6G    C10 H14 N5 O6 P1 S1

RESIDUE   S6P     31
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    S6P             31
HETSYN     S6P 1-O-PHOSPHONO-D-GLUCITOL, D-GLUCITOL-6-PHOSPHATE
HETNAM     S6P D-SORBITOL-6-PHOSPHATE
FORMUL      S6P    C6 H15 O9 P1

RESIDUE   S70     25
CONECT      C1     4 C2   O7   H11  H12
CONECT      C2     4 C1   C3   O5   HC2
CONECT      C3     3 C2   C4   O6
CONECT      C4     4 C3   P8   H41  H42
CONECT      O5     2 C2   HO5
CONECT      O6     1 C3
CONECT      O7     2 C1   P12
CONECT      P8     4 C4   O9   O10  O11
CONECT      O9     2 P8   HO3
CONECT      O10    1 P8
CONECT      O11    2 P8   HO1
CONECT      P12    4 O7   O13  O14  O15
CONECT      O13    1 P12
CONECT      O14    2 P12  HO2
CONECT      O15    2 P12  HO4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HC2    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO5    1 O5
xxCONECT      HO1    1 O11
xxCONECT      HO2    1 O14
xxCONECT      HO3    1 O9
xxCONECT      HO4    1 O15
END   
HET    S70             25
HETNAM     S70 3-HYDROXY-2-OXO-4-PHOPHONOXY- BUTYL)-PHOSPHONIC ACID
FORMUL      S70    C4 H10 O9 P2

RESIDUE   S80     66
CONECT      C10    3 O4   N3   C5
CONECT      O4     1 C10
CONECT      N3     3 C10  C9   C18
CONECT      C9     4 N3   C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C10  C6   N2   H5
CONECT      N2     3 C5   C4   HN2
CONECT      C4     3 N2   C3   O3
CONECT      C3     4 C4   C2   C14  H3
CONECT      C2     4 C3   C1   C11  H2
CONECT      C1     3 C2   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   O2   HN1
CONECT      O2     2 N1   HO2
CONECT      C11    4 C2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  O5  H131 H132
CONECT      O5     2 C13  HO5
CONECT      C14    4 C3   C15 H141 H142
CONECT      C15    4 C14  C17  C16  H15
CONECT      C17    4 C15 H171 H172 H173
CONECT      C16    4 C15 H161 H162 H163
CONECT      O3     1 C4
CONECT      C18    4 N3   C19 H181 H182
CONECT      C19    4 C18  O6  H191 H192
CONECT      O6     2 C19  C20
CONECT      C20    4 O6  H201 H202 H203
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HO2    1 O2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HO5    1 O5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    S80             66
HETSYN     S80 A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3 I
HETSYN   2 S80 NHIBITOR
HETNAM     S80 N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-MET
HETNAM   2 S80 HOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE
FORMUL      S80    C20 H37 N3 O6

RESIDUE   S9L     29
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C12
CONECT      C12    4 O5'  C22 H121 H122
CONECT      C22    4 C12  OH3 H221 H222
CONECT      OH3    2 C22  C23
CONECT      C13    4 C23  OH4 H131 H132
CONECT      C23    4 OH3  C13 H231 H232
CONECT      OH4    2 C13  C24
CONECT      C14    4 C24  O3' H141 H142
CONECT      C24    4 OH4  C14 H241 H242
CONECT      O3'    2 C14 HO3'
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     HO3'    1 O3'
END   
HET    S9L             29
HETNAM     S9L 2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYL DIHYDROGEN PHOSPHATE
FORMUL      S9L    C6 H15 O7 P1

RESIDUE   SA1     41
CONECT      C1     4 O2   C20 H11A H12A
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   C5   C9
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   C20  H5
CONECT      C6     3 C5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   HN8
CONECT      C9     4 C3   N8   C10  C18
CONECT      C10    4 C9   C11  O17  H10
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      O17    2 C10 HO17
CONECT      C18    3 C9   O19  H18
CONECT      O19    1 C18
CONECT      C20    4 C1   C5  H201 H202
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HO17    1 O17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    SA1             41
HETNAM     SA1 (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHY
HETNAM   2 SA1 L)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CA
HETNAM   3 SA1 RBALDEHYDE
FORMUL      SA1    C15 H21 N1 O4

RESIDUE   SA2     43
CONECT      O23    2 C20 HO23
CONECT      C20    3 O23  O22  C19
CONECT      O22    1 C20
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    3 C17  O24  O15
CONECT      O24    1 C16
CONECT      O15    2 C16  C14
CONECT      C14    4 O15  C2  H141 H142
CONECT      C2     4 C14  S1   C21  C3
CONECT      S1     3 C2   O13  O12
CONECT      O13    2 S1  HO13
CONECT      O12    1 S1
CONECT      C21    4 C2  H211 H212 H213
CONECT      C3     4 C2   C9   N4   H3
CONECT      C9     3 C3   O10  O11
CONECT      O10    2 C9  HO10
CONECT      O11    1 C9
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C6   H52
CONECT      C6     3 C5   C7   H62
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT     HO23    1 O23
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO13    1 O13
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H3     1 C3
CONECT     HO10    1 O10
CONECT      HN4    1 N4
CONECT      H52    1 C5
CONECT      H62    1 C6
CONECT      H7     1 C7
END   
HET    SA2             43
HETSYN     SA2 4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2
HETSYN   2 SA2 -TRANS-DECENEDIOIC ACID
HETNAM     SA2 (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-
HETNAM   2 SA2 1-YL]-3-SULFINO-D-VALINE
FORMUL      SA2    C13 H19 N1 O9 S1

RESIDUE   SA3     59
CONECT      O1     2 C6   HO1
CONECT      C6     3 O1   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C11
CONECT      C2     3 C3   N9   C1
CONECT      N9     3 C2   C10  C31
CONECT      C1     3 C6   C2   H1
CONECT      C11    3 C3   C15  C10
CONECT      C15    3 C11  C18  C14
CONECT      C18    3 C15  O37  N17
CONECT      O37    1 C18
CONECT      N17    3 C18  C16  H17
CONECT      C14    3 C15  C16  C13
CONECT      C16    3 N17  C14  O38
CONECT      O38    1 C16
CONECT      C13    3 C14  C21  C12
CONECT      C21    3 C13  C20  C25
CONECT      C20    3 C21  N19  C22
CONECT      N19    3 C20  C12  H19
CONECT      C12    3 C13  N19  C10
CONECT      C10    3 N9   C11  C12
CONECT      C25    3 C21  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  O2
CONECT      C22    3 C20  C23  H22
CONECT      O2     2 C23  HO2
CONECT      C31    4 N9   C32  O5   H31
CONECT      C32    4 C31  O32  C33  H32
CONECT      O32    2 C32  H6
CONECT      C33    4 C32  O33  C34  H33
CONECT      O33    2 C33  H3
CONECT      C34    4 C33  O34  C35  H34
CONECT      O34    2 C34  H2
CONECT      C35    4 C34  C36  O5   H35
CONECT      C36    4 C35  O36 H361 H362
CONECT      O36    2 C36  H36
CONECT      O5     2 C31  C35
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H17    1 N17
CONECT      H19    1 N19
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      HO2    1 O2
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H6     1 O32
CONECT      H33    1 C33
CONECT      H3     1 O33
CONECT      H34    1 C34
CONECT      H2     1 O34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H36    1 O36
END   
HET    SA3             59
HETNAM     SA3 2,10-DIHYDROXY-12-(BETA-D-GLUCOPYRANOSYL)-6,7,12,13-TET
HETNAM   2 SA3 RAHYDROINDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5,7-DIONE
FORMUL      SA3    C26 H21 N3 O9

RESIDUE   SA8     50
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   ND   HG1  HG2
CONECT      ND     3 CG   CE   C5'
CONECT      CE     4 ND   HE1  HE2  HE3
CONECT      C5'    4 ND   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
END   
HET    SA8             50
HETSYN     SA8 5'-[N-[(3S)-3-AMINO-3-CARBOXYPROPYL]-N-METHYLAMINO]-5'-
HETSYN   2 SA8 DEOXYADENOSINE
HETNAM     SA8 S-5'-AZAMETHIONINE-5'-DEOXYADENOSINE
FORMUL      SA8    C15 H23 N7 O5

RESIDUE   SAA     22
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   O8   C9   C10
CONECT      O8     2 C7   HO8
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    3 C7   O1   O2
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO2    1 O2
END   
HET    SAA             22
HETSYN     SAA (S)-2-HYDROXY-2-PHENYLPROPIONIC ACID;(S)-ALPHA-METHYLMA
HETSYN   2 SAA NDELIC ACID
HETNAM     SAA (S)-ATROLACTIC ACID
FORMUL      SAA    C9 H10 O3

RESIDUE   SAB     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O7   N
CONECT      O7     1 C7
CONECT      N      3 C7   C1'  HN
CONECT      C1'    4 N    C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  N4' H4'1 H4'2
CONECT      N4'    3 C4' HN41 HN42
CONECT      S      4 C4   O1S  O2S  N3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N3S    3 S   HN31 HN32
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN     1 N
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT     HN31    1 N3S
CONECT     HN32    1 N3S
END   
HET    SAB             35
HETNAM     SAB 4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BENZAMIDE
FORMUL      SAB    C11 H17 N3 O3 S1

RESIDUE   SAC     19
CONECT      C1A    3 C2A  OAC  N
CONECT      C2A    4 C1A H2A1 H2A2 H2A3
CONECT      OAC    1 C1A
CONECT      N      3 C1A  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 OG
END   
HET    SAC             19
HETNAM     SAC N-ACETYL-SERINE
FORMUL      SAC    C5 H9 N1 O4

RESIDUE   SAD     70
CONECT      PA     4 O1A  O2A  O5B  C3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C3     4 PA   PN   H31  H32
CONECT      PN     4 C3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN  HON2
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  C2N  H1D
CONECT      C2N    3 C1D  N3N SE1N
CONECT      N3N    2 C2N  C4N
CONECT      C4N    3 N3N  C5N  C6N
CONECT      C5N    3 C4N SE1N  HN5
CONECT     SE1N    2 C2N  C5N
CONECT      C6N    3 C4N  O6N  N6N
CONECT      O6N    1 C6N
CONECT      N6N    3 C6N H61N H62N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HON2    1 O2N
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      HN5    1 C5N
CONECT     H61N    1 N6N
CONECT     H62N    1 N6N
END   
HET    SAD             70
HETNAM     SAD BETA-METHYLENE-SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCL
HETNAM   2 SAD EOTIDE
FORMUL      SAD    C20 H27 N7 O13 P2 Se1

RESIDUE   SAE     68
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN  HON2
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  C2N  H1D
CONECT      C2N    3 C1D  N3N SE1N
CONECT      N3N    2 C2N  C4N
CONECT      C4N    3 N3N  C5N  C6N
CONECT      C5N    3 C4N SE1N  HN5
CONECT     SE1N    2 C2N  C5N
CONECT      C6N    3 C4N  O6N  N6N
CONECT      O6N    1 C6N
CONECT      N6N    3 C6N H61N H62N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
xxCONECT     HON2    1 O2N
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      HN5    1 C5N
CONECT     H61N    1 N6N
CONECT     H62N    1 N6N
END   
HET    SAE             68
HETNAM     SAE SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
FORMUL      SAE    C19 H25 N7 O14 P2 Se1

RESIDUE   SAF     27
CONECT      C1     3 C6   C40  H1
CONECT      C3     3 C4   C40  H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C4   H4
CONECT      N2     3 C7   C8   C9
CONECT      C7     4 N2  H7C1 H7C2 H7C3
CONECT      C8     4 N2  H8C1 H8C2 H8C3
CONECT      C9     4 N2   C10  C40  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C40    3 C1   C3   C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 O4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    SAF             27
HETNAM     SAF 3-[(1S)-1-(DIMETHYLAMINO)ETHYL]PHENOL
FORMUL      SAF    C10 H15 N1 O1

RESIDUE   SAH     46
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   C5'
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    SAH             46
HETNAM     SAH S-ADENOSYL-L-HOMOCYSTEINE
FORMUL      SAH    C14 H20 N6 O5 S1

RESIDUE   SAI     46
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SE   HG1  HG2
CONECT      SE     2 CG   C5'
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C5'    4 SE   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    SAI             46
HETNAM     SAI S-ADENOSYL-L-HOMOSELENOCYSTEINE
FORMUL      SAI    C14 H20 N6 O5 Se1

RESIDUE   SAL     16
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O2     2 C2   HO2
CONECT     HO2'    1 O2'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    SAL             16
HETSYN     SAL SALICYLIC ACID
HETNAM     SAL 2-HYDROXYBENZOIC ACID
FORMUL      SAL    C7 H6 O3

RESIDUE   SAM     49
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     3 CG   CE   C5'
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    SAM             49
HETNAM     SAM S-ADENOSYLMETHIONINE
FORMUL      SAM    C15 H22 N6 O5 S1

RESIDUE   SAN     19
CONECT      C1     3 N1   C2   C6
CONECT      N1     3 C1  HN11 HN12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C4   N2   O1   O2
CONECT      N2     3 S   HN21 HN22
CONECT      O1     1 S
CONECT      O2     1 S
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    SAN             19
HETNAM     SAN SULFANILAMIDE
FORMUL      SAN    C6 H8 N2 O2 S1

RESIDUE   SAP     47
CONECT      PG     4 S1G  O2G  O3G  O3B
CONECT      S1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    SAP             47
HETNAM     SAP ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
FORMUL      SAP    C10 H16 N5 O12 P3 S1

RESIDUE   SAR     13
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    HA2  HA3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HXT    1 OXT
END   
HET    SAR             13
HETNAM     SAR SARCOSINE
FORMUL      SAR    C3 H7 N1 O2

RESIDUE   SAS     42
CONECT      C1     3 C2   N1   N2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N1   H5
CONECT      N1     2 C1   C5
CONECT      N2     3 C1   S1   HN2
CONECT      S1     4 N2   O1   O2   C6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C6     3 S1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      N3     2 C9   N4
CONECT      N4     2 N3   C12
CONECT      C12    3 N4   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  O3
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C14  O4   O5
CONECT      O3     2 C15  HO3
CONECT      O4     1 C18
CONECT      O5     2 C18  HO5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT      HO5    1 O5
END   
HET    SAS             42
HETSYN     SAS SULFASALAZINE
HETNAM     SAS 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)
HETNAM   2 SAS BENZOIC ACID
FORMUL      SAS    C18 H14 N4 O5 S1

RESIDUE   SAZ     41
CONECT      C01    4 C02  C03  N35  H01
CONECT      C02    4 C01  C05 H021 H022
CONECT      C03    4 C01  C07 H031 H032
CONECT      C05    3 C02  C25  H05
CONECT      C07    4 C03  C25 H071 H072
CONECT      C08    3 C09  C13  H08
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  N35 H101 H102
CONECT      C13    3 C08  C16  C17
CONECT      C16    4 C13 H161 H162 H163
CONECT      C17    4 C13 H171 H172 H173
CONECT      C25    3 C05  C07  C26
CONECT      C26    4 C25 H261 H262 H263
CONECT      N35    4 C01  C10  C36  H35
CONECT      C36    4 N35 H361 H362 H363
CONECT      H01    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT      H05    1 C05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H08    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H35    1 N35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    SAZ             41
HETSYN     SAZ (4S)-7-AZABISABOLENE; S-AZABISABOLENE
HETNAM     SAZ (1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENA
HETNAM   2 SAZ MINIUM
FORMUL      SAZ    C14 H26 N1 1+

RESIDUE    SB      1
END   
HET    SB               1
HETNAM     SB  ANTIMONY (III) ION
FORMUL      SB     Sb1 3+

RESIDUE   SB1     70
CONECT      N1     3 C2   C21  C25
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   C26  C27
CONECT      C5     4 C4   O6   H51  H52
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    3 O19  O20  C21
CONECT      O20    1 C20
CONECT      C21    4 N1   C20  C22  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 N1   C24 H251 H252
CONECT      C26    4 C4  H261 H262 H263
CONECT      C27    4 C4  H271 H272 H273
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    SB1             70
HETNAM     SB1 (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBIC
HETNAM   2 SB1 YCLO[19.4.0] PENTACOSANE
FORMUL      SB1    C24 H39 N1 O6

RESIDUE   SB2     43
CONECT      O2     1 S1
CONECT      C1     4 S1   H11  H12  H13
CONECT      S1     3 O2   C1   CA3
CONECT      CA1    3 CA2  CA6  HA1
CONECT      CA2    3 CA1  CA3  HA2
CONECT      CA3    3 S1   CA2  CA4
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  CC2
CONECT      NB1    2 CB2  CB6
CONECT      CB2    3 NB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  CC5
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 NB1  CB5  HB6
CONECT      NC1    3 CC2  CC5  HN1
CONECT      CC2    3 CA6  NC1  NC3
CONECT      NC3    2 CC2  CC4
CONECT      CC4    3 NC3  CC5  CD6
CONECT      CC5    3 CB4  NC1  CC4
CONECT      CD1    3 CD2  CD6  HD1
CONECT      CD2    3 CD1  CD3  HD2
CONECT      CD3    3 CD2  CD4  FD3
CONECT      CD4    3 CD3  CD5  HD4
CONECT      CD5    3 CD4  CD6  HD5
CONECT      CD6    3 CC4  CD1  CD5
CONECT      FD3    1 CD3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HN1    1 NC1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
END   
HET    SB2             43
HETNAM     SB2 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-
HETNAM   2 SB2 IMIDAZOL-4-YL]-PYRIDINE
FORMUL      SB2    C21 H16 F1 N3 O1 S1

RESIDUE   SB3     68
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C2   C6   C8
CONECT      O1     1 C1
CONECT      O2     2 C1   C15
CONECT      C8     3 N7   O3   C9
CONECT      O3     1 C8
CONECT      C9     3 C8   O4   C10
CONECT      O4     1 C9
CONECT      C10    4 C9   C11  C13  C14
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    4 C10 H141 H142 H143
CONECT      C15    4 O2   C16  C24  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C15  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    SB3             68
HETNAM     SB3 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-
HETNAM   2 SB3 2-PIPERIDINE CARBOXYLATE
FORMUL      SB3    C28 H35 N1 O4

RESIDUE   SB4     44
CONECT      CA1    4 CA2  CA6  H11  H12
CONECT      CA2    4 CA1  NA3  H21  H22
CONECT      NA3    3 CA2  CA4  HN3
CONECT      CA4    4 NA3  CA5  H41  H42
CONECT      CA5    4 CA4  CA6  H51  H52
CONECT      CA6    4 CA1  CA5  ND1  H6
CONECT      CB1    3 CB2  CB6  HB1
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  FB7
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  CD4
CONECT      FB7    1 CB3
CONECT      CC1    3 CC2  CC6  HC1
CONECT      CC2    3 CC1  NC3  CD5
CONECT      NC3    2 CC2  CC4
CONECT      CC4    3 NC3  NC5  NC7
CONECT      NC5    2 CC4  CC6
CONECT      CC6    3 CC1  NC5  HC6
CONECT      NC7    3 CC4 HN71 HN72
CONECT      ND1    3 CA6  CD2  CD5
CONECT      CD2    3 ND1  ND3  H2
CONECT      ND3    2 CD2  CD4
CONECT      CD4    3 CB6  ND3  CD5
CONECT      CD5    3 CC2  ND1  CD4
CONECT      H11    1 CA1
CONECT      H12    1 CA1
CONECT      H21    1 CA2
CONECT      H22    1 CA2
CONECT      HN3    1 NA3
CONECT      H41    1 CA4
CONECT      H42    1 CA4
CONECT      H51    1 CA5
CONECT      H52    1 CA5
CONECT      H6     1 CA6
CONECT      HB1    1 CB1
CONECT      HB2    1 CB2
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HC1    1 CC1
CONECT      HC6    1 CC6
CONECT     HN71    1 NC7
CONECT     HN72    1 NC7
CONECT      H2     1 CD2
END   
HET    SB4             44
HETSYN     SB4 SB220025
HETNAM     SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIM
HETNAM   2 SB4 IDINYL)-IMIDAZOLE
FORMUL      SB4    C18 H19 F1 N6

RESIDUE   SB5     39
CONECT      FA1    1 CA2
CONECT      CA1    3 CA2  CA6 HCA1
CONECT      CA2    3 FA1  CA1  CA3
CONECT      CA3    3 CA2  CA4 HCA3
CONECT      CA4    3 CA3  CA5 HCA4
CONECT      CA5    3 CA4  CA6  CC3
CONECT      CA6    3 CA1  CA5 HCA6
CONECT      CB1    3 NB2  CB6 HCB1
CONECT      NB2    2 CB1  CB3
CONECT      CB3    3 NB2  NB4  NB7
CONECT      NB4    2 CB3  CB5
CONECT      CB5    3 NB4  CB6  CC2
CONECT      CB6    3 CB1  CB5 HCB6
CONECT      NB7    3 CB3 HN71 HN72
CONECT      NC1    3 CC2  CC5  CD1
CONECT      CC2    3 CB5  NC1  CC3
CONECT      CC3    3 CA5  CC2  NC4
CONECT      NC4    2 CC3  CC5
CONECT      CC5    3 NC1  NC4 HCC5
CONECT      CD1    4 NC1  CE1 HCD1 HCD2
CONECT      CE1    4 CD1  CE2  CE3 HCE1
CONECT      CE2    4 CE1  CE3 HC21 HC22
CONECT      CE3    4 CE1  CE2 HC31 HC32
CONECT     HCA1    1 CA1
CONECT     HCA3    1 CA3
CONECT     HCA4    1 CA4
CONECT     HCA6    1 CA6
CONECT     HCB1    1 CB1
CONECT     HCB6    1 CB6
CONECT     HN71    1 NB7
CONECT     HN72    1 NB7
CONECT     HCC5    1 CC5
CONECT     HCD1    1 CD1
CONECT     HCD2    1 CD1
CONECT     HCE1    1 CE1
CONECT     HC21    1 CE2
CONECT     HC22    1 CE2
CONECT     HC31    1 CE3
CONECT     HC32    1 CE3
END   
HET    SB5             39
HETNAM     SB5 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIM
HETNAM   2 SB5 IDINYL)IMIDAZOLE
FORMUL      SB5    C17 H16 F1 N5

RESIDUE   SB6     38
CONECT      FA1    1 CA2
CONECT      CA1    3 CA2  CA6 HCA1
CONECT      CA2    3 FA1  CA1  CA3
CONECT      CA3    3 CA2  CA4 HCA3
CONECT      CA4    3 CA3  CA5 HCA4
CONECT      CA5    3 CA4  CA6  CC3
CONECT      CA6    3 CA1  CA5 HCA6
CONECT      CB1    3 NB2  CB6 HCB1
CONECT      NB2    2 CB1  CB3
CONECT      CB3    3 NB2  CB4 HCB3
CONECT      CB4    3 CB3  CB5 HCB4
CONECT      CB5    3 CB4  CB6  CC2
CONECT      CB6    3 CB1  CB5 HCB6
CONECT      NC1    3 CC2  CC5  CD1
CONECT      CC2    3 CB5  NC1  CC3
CONECT      CC3    3 CA5  CC2  NC4
CONECT      NC4    2 CC3  CC5
CONECT      CC5    3 NC1  NC4 HCC5
CONECT      CD1    4 NC1  CE1 HCD1 HCD2
CONECT      CE1    4 CD1  CE2  CE3 HCE1
CONECT      CE2    4 CE1  CE3 HE21 HE22
CONECT      CE3    4 CE1  CE2 HE31 HE32
CONECT     HCA1    1 CA1
CONECT     HCA3    1 CA3
CONECT     HCA4    1 CA4
CONECT     HCA6    1 CA6
CONECT     HCB1    1 CB1
CONECT     HCB3    1 CB3
CONECT     HCB4    1 CB4
CONECT     HCB6    1 CB6
CONECT     HCC5    1 CC5
CONECT     HCD1    1 CD1
CONECT     HCD2    1 CD1
CONECT     HCE1    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
END   
HET    SB6             38
HETSYN     SB6 SB216995; PYRIDINYLIMIDAZOLE
HETNAM     SB6 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-
HETNAM   2 SB6 IMIDAZOLE
FORMUL      SB6    C18 H16 F1 N3

RESIDUE   SB7     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     4 C7   C11  H81  H82
CONECT      C11    4 C8   N14 H111 H112
CONECT      N14    3 C11  O22  C24
CONECT      O22    2 N14  H22
CONECT      C24    4 N14  O25 H241 H242
CONECT      O25    2 C24  H25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H22    1 O22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
END   
HET    SB7             28
HETSYN     SB7 SB-485345
HETNAM     SB7 [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL
FORMUL      SB7    C10 H15 N1 O2

RESIDUE   SB8     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O24
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O24    2 C4   C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25  N29 H261 H262
CONECT      N29    3 C26  O32  C34
CONECT      O32    2 N29  H32
CONECT      C34    3 N29  O35  H34
CONECT      O35    1 C34
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H32    1 O32
CONECT      H34    1 C34
END   
HET    SB8             36
HETSYN     SB8 SB-543668
HETNAM     SB8 2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE
FORMUL      SB8    C16 H15 N1 O4

RESIDUE   SB9     28
CONECT      C1     3 N2   C6   C7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   H71  H72  H73
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    4 C11  C15 H121 H122
CONECT      C15    4 C12  N18 H151 H152
CONECT      N18    3 C15  O21  C23
CONECT      O21    2 N18  H21
CONECT      C23    3 N18  O24  H23
CONECT      O24    1 C23
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H21    1 O21
CONECT      H23    1 C23
END   
HET    SB9             28
HETSYN     SB9 SB-505684
HETNAM     SB9 HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE
FORMUL      SB9    C10 H14 N2 O2

RESIDUE   SBA     65
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C7     4 C1   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O27  N10
CONECT      O27    1 C9
CONECT      N10    3 C9   C11  HNA
CONECT      C11    4 N10  C12  C19  H11
CONECT      C12    3 C11  N13  O28
CONECT      N13    3 C12  C14  HND
CONECT      C14    4 N13  C15  C23  H14
CONECT      C15    4 C14  O29  C16  H15
CONECT      C23    4 C14  C24 H231 H232
CONECT      C24    4 C23  C25  C26  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      C19    4 C11  C20 H191 H192
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      O28    1 C12
CONECT      O29    2 C15  HOT
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HNA    1 N10
CONECT      H11    1 C11
CONECT      HND    1 N13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HOT    1 O29
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    SBA             65
HETNAM     SBA CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKE
HETNAM   2 SBA TONE
FORMUL      SBA    C22 H36 N2 O5

RESIDUE   SBB     47
CONECT      C01    3 C02  C06  HC1
CONECT      C02    3 C01  C03  HC2
CONECT      C03    3 C02  C04  S14
CONECT      C04    3 C03  C05  HC4
CONECT      C05    3 C04  C06  HC5
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10  HN9
CONECT      C10    4 N09  C11 H101 H102
CONECT      C11    4 C10  C12  C25  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      S14    4 C03  N15  O16  O17
CONECT      N15    3 S14 H151 H152
CONECT      O16    1 S14
CONECT      O17    1 S14
CONECT      C18    3 C19  C20  H18
CONECT      C19    3 C18  N21  H19
CONECT      C20    3 C18  C22  C23
CONECT      N21    3 C19  C22  H21
CONECT      C22    3 C20  N21  C24
CONECT      C23    3 C20  C25  H23
CONECT      C24    3 C22  C26  H24
CONECT      C25    3 C11  C23  C26
CONECT      C26    3 C24  C25  H26
CONECT      HC1    1 C01
CONECT      HC2    1 C02
CONECT      HC4    1 C04
CONECT      HC5    1 C05
CONECT      HN9    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 N21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
END   
HET    SBB             47
HETNAM     SBB N-[2-(1H-INDOL-5-YL)-BUTYL]-4-SULFAMOYL-BENZAMIDE
FORMUL      SBB    C19 H21 N3 O3 S1

RESIDUE   SBC     37
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S22
CONECT      N7     3 C3   C8   N11
CONECT      C8     3 N7   C9   C12
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   N11  C19
CONECT      N11    2 N7   C10
CONECT      C12    3 C8   C15  C16
CONECT      C13    3 C9   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C12  C14  N17
CONECT      C16    3 C12  N18  H16
CONECT      N17    3 C15  N18  H17
CONECT      N18    2 C16  N17
CONECT      C19    3 C10  N20  O21
CONECT      N20    3 C19 H201 H202
CONECT      O21    1 C19
CONECT      S22    4 C6   O23  O24  N25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      N25    3 S22 H251 H252
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 N17
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H251    1 N25
CONECT     H252    1 N25
END   
HET    SBC             37
HETSYN     SBC 1-(4-SULFAMOYL-PHENYL)-1,4,5,6-TETRAHYDRO-BENZO-DIPYRAZ
HETSYN   2 SBC OLE-3-CARBOXYLIC ACID AMIDE
HETNAM     SBC 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]I
HETNAM   2 SBC NDAZOLE-3-CARBOXAMIDE
FORMUL      SBC    C15 H12 N6 O3 S1

RESIDUE   SBD     48
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   O3   HB2  HB3
CONECT      O3     2 CB   B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N13    3 C12  C14  HN3
CONECT      C12    4 N13  C11  B    H12
CONECT      C11    4 C12  C1  H111 H112
CONECT      C1     3 C11  C10  C2
CONECT      C10    3 C1   C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      B      4 O3   C12  O1   O2
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14 H161 H162 H163
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HN3    1 N13
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    SBD             48
HETNAM     SBD D-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE
FORMUL      SBD    C17 H22 B1 N2 O6 1-

RESIDUE   SBE     11
CONECT      BD     3 OE1  OE2  OE3
CONECT      OE1    2 BD   CZ1
CONECT      OE2    2 BD   CZ2
CONECT      OE3    2 BD   HE3
CONECT      CZ1    4 OE1  CZ2 HZ12 HZ13
CONECT      CZ2    4 OE2  CZ1 HZ22 HZ23
CONECT      HE3    1 OE3
CONECT     HZ12    1 CZ1
CONECT     HZ13    1 CZ1
CONECT     HZ22    1 CZ2
CONECT     HZ23    1 CZ2
END   
HET    SBE             11
HETNAM     SBE 1,3,2-DIOXABOROLAN-2-OL
FORMUL      SBE    C2 H5 B1 O3

RESIDUE   SBG     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O2     1 P1
CONECT      P1     4 OG   O2   O1   C1
CONECT      O1     2 P1   H1
CONECT      C1     4 P1  H1C1 H1C2 H1C3
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT      H1     1 O1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    SBG             21
HETNAM     SBG O-[(S)-HYDROXY(METHYL)PHOSPHORYL]-L-SERINE
FORMUL      SBG    C4 H10 N1 O5 P1

RESIDUE   SBH     29
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      P1     4 O1   O2   O3   O4
CONECT      O4     2 P1   P2
CONECT      O5     1 P2
CONECT      O6     2 P2   HO6
CONECT      P2     4 O4   O5   O6   O7
CONECT      O7     2 P2   C1
CONECT      C1     4 O7   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   O8
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   BR1  H51  H52
CONECT      O8     2 C3   HO8
CONECT      BR1    1 C5
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
xxCONECT      HO6    1 O6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO8    1 O8
END   
HET    SBH             29
HETNAM     SBH (S)-4-BROMO-3-HYDROXY-3-METHYLBUTYL DIPHOSPHATE
FORMUL      SBH    C5 H13 Br1 O8 P2

RESIDUE   SBI     26
CONECT      C1     3 F1   C2   C11
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O1   C10
CONECT      O1     2 C4   C5
CONECT      C5     4 O1   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C9   N1   C10
CONECT      C9     3 C7   O3   N2
CONECT      O3     1 C9
CONECT      N2     3 C9   C8   HN2
CONECT      C8     3 N2   O2   N1
CONECT      O2     1 C8
CONECT      N1     3 C7   C8   HN1
CONECT      C10    3 C4   C7   C11
CONECT      C11    3 C1   C10  H11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H11    1 C11
END   
HET    SBI             26
HETNAM     SBI SORBINIL
FORMUL      SBI    C11 H9 F1 N2 O3

RESIDUE   SBL     48
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   O3   HB2  HB3
CONECT      O3     2 CB   B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N13    3 C12  C14  HN3
CONECT      C12    4 N13  C11  B    H12
CONECT      C11    4 C12  C1  H111 H112
CONECT      C1     3 C11  C10  C2
CONECT      C10    3 C1   C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      B      4 O3   C12  O1   O2
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14 H161 H162 H163
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HN3    1 N13
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    SBL             48
HETNAM     SBL L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE
FORMUL      SBL    C17 H22 B1 N2 O6 1-

RESIDUE   SBN     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C4   O1   O2   C7
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C7     3 S    C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C7   C11  H12
CONECT      N2     1 C13
CONECT      C13    2 C3   N2
CONECT      N1     3 C2  HN11 HN12
CONECT      C14    4 C9  H141 H142 H143
CONECT      C15    4 C11 H151 H152 H153
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    SBN             34
HETNAM     SBN 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE
FORMUL      SBN    C15 H14 N2 O2 S1

RESIDUE   SBO      7
CONECT      SB     3 O1   O2   O3
CONECT      O1     2 SB   H11
CONECT      O2     2 SB   H21
CONECT      O3     2 SB   H31
CONECT      H11    1 O1
CONECT      H21    1 O2
CONECT      H31    1 O3
END   
HET    SBO              7
HETNAM     SBO TRIHYDROXYANTIMONITE(III)
FORMUL      SBO    H3 O3 Sb1

RESIDUE   SBP     28
CONECT      BD     3 OE1  OE2  OE3
CONECT      OE1    2 BD   CZ1
CONECT      OE2    2 BD   CZ2
CONECT      OE3    2 BD   CZ3
CONECT      CZ2    4 OE2  CZ3 HZ22 HZ23
CONECT      CZ3    4 OE3  CZ2 HZ32 HZ33
CONECT      CZ1    4 OE1  CH  HZ12 HZ13
CONECT      CH     4 CZ1  CQ   HH2  HH3
CONECT      CQ     4 CH   NI   HQ2  HQ3
CONECT      NI     3 CQ   CK   HI
CONECT      CK     3 NI   NL1  NL2
CONECT      NL1    3 CK  HL11 HL12
CONECT      NL2    3 CK  HL21 HL22
CONECT     HZ22    1 CZ2
CONECT     HZ23    1 CZ2
CONECT     HZ32    1 CZ3
CONECT     HZ33    1 CZ3
CONECT     HZ12    1 CZ1
CONECT     HZ13    1 CZ1
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HQ2    1 CQ
CONECT      HQ3    1 CQ
CONECT      HI     1 NI
CONECT     HL11    1 NL1
CONECT     HL12    1 NL1
CONECT     HL21    1 NL2
CONECT     HL22    1 NL2
END   
HET    SBP             28
HETNAM     SBP [3-(1,3,2-DIOXABOROLAN-2-YLOXY)PROPYL]GUANIDINE
FORMUL      SBP    C6 H15 B1 N3 O3 1+

RESIDUE   SBR     47
CONECT      C01    4 C02  N17 HC11 HC12
CONECT      C02    4 C01  C03  C26  HC2
CONECT      C03    4 C02  N04 HC31 HC32
CONECT      N04    3 C03  C05  HN4
CONECT      C05    3 N04  O06  C07
CONECT      O06    1 C05
CONECT      C07    3 C05  C08  C12
CONECT      C08    3 C07  C09  HC8
CONECT      C09    3 C08  C10  HC9
CONECT      C10    3 C09  C11  S13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      S13    4 C10  O14  O15  NP6
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      NP6    3 S13 HN61 HN62
CONECT      N17    3 C01  C18  C20
CONECT      C18    3 N17  C19  H18
CONECT      C19    3 C18  C25  H19
CONECT      C20    3 N17  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C19  C20  C24
CONECT      C26    4 C02 H261 H262 H263
CONECT     HC11    1 C01
CONECT     HC12    1 C01
CONECT      HC2    1 C02
CONECT     HC31    1 C03
CONECT     HC32    1 C03
CONECT      HN4    1 N04
CONECT      HC8    1 C08
CONECT      HC9    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN61    1 NP6
CONECT     HN62    1 NP6
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    SBR             47
HETNAM     SBR (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAM
HETNAM   2 SBR IDE
FORMUL      SBR    C19 H21 N3 O3 S1

RESIDUE   SBS     47
CONECT      C01    4 C02  NP7 HC11 HC12
CONECT      C02    4 C01  C03  C26  HC2
CONECT      C03    4 C02  N04 HC31 HC32
CONECT      N04    3 C03  C05  HN4
CONECT      C05    3 N04  O06  C07
CONECT      O06    1 C05
CONECT      C07    3 C05  C08  C12
CONECT      C08    3 C07  C09  HC8
CONECT      C09    3 C08  C10  HC9
CONECT      C10    3 C09  C11  S13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      S13    4 C10  O14  O15  NP6
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      NP6    3 S13 HN61 HN62
CONECT      NP7    3 C01  C18  C20
CONECT      C18    3 NP7  C19  H18
CONECT      C19    3 C18  C25  H19
CONECT      C20    3 NP7  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C19  C20  C24
CONECT      C26    4 C02 H261 H262 H263
CONECT     HC11    1 C01
CONECT     HC12    1 C01
CONECT      HC2    1 C02
CONECT     HC31    1 C03
CONECT     HC32    1 C03
CONECT      HN4    1 N04
CONECT      HC8    1 C08
CONECT      HC9    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN61    1 NP6
CONECT     HN62    1 NP6
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    SBS             47
HETNAM     SBS (S)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAM
HETNAM   2 SBS IDE
FORMUL      SBS    C19 H21 N3 O3 S1

RESIDUE   SBT     15
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   OH   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      OH     2 C2   HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HO     1 OH
END   
HET    SBT             15
HETNAM     SBT 2-BUTANOL
FORMUL      SBT    C4 H10 O1

RESIDUE   SBU     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H2   H21
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    SBU             14
HETNAM     SBU SEC-BUTYL GROUP
FORMUL      SBU    C4 H10

RESIDUE   SBX     74
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C2   C6   C8
CONECT      O1     1 C1
CONECT      O2     2 C1   C15
CONECT      C8     3 N7   O3   C9
CONECT      O3     1 C8
CONECT      C9     3 C8   O4   C10
CONECT      O4     1 C9
CONECT      C10    4 C9   C11  C13  C14
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    4 C10 H141 H142 H143
CONECT      C15    4 O2   C16  C24  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 C15  C25  C29  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C24  C28 H291 H292
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    SBX             74
HETNAM     SBX 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOX
HETNAM   2 SBX YPENTYL)-2-PIPERIDINE CARBOXYLATE
FORMUL      SBX    C28 H41 N1 O4

RESIDUE   SBZ     30
CONECT      BD     3 OE1  OE2  OE3
CONECT      OE1    2 BD   CZ1
CONECT      OE2    2 BD   CZ2
CONECT      OE3    2 BD   CZ3
CONECT      CZ2    4 OE2  CZ3 HZ22 HZ23
CONECT      CZ3    4 OE3  CZ2 HZ32 HZ33
CONECT      CZ1    4 OE1  CH  HZ12 HZ13
CONECT      CH     3 CZ1  CQ1  CQ2
CONECT      CQ1    3 CH   CI1  HQ1
CONECT      CQ2    3 CH   CI2  HQ2
CONECT      CI1    3 CQ1  CK   HI1
CONECT      CI2    3 CQ2  CK   HI2
CONECT      CK     3 CI1  CI2  CL
CONECT      CL     3 CK   NM1  NM2
CONECT      NM1    3 CL  HM12 HM13
CONECT      NM2    3 CL  HM22 HM23
CONECT     HZ22    1 CZ2
CONECT     HZ23    1 CZ2
CONECT     HZ32    1 CZ3
CONECT     HZ33    1 CZ3
CONECT     HZ12    1 CZ1
CONECT     HZ13    1 CZ1
CONECT      HQ1    1 CQ1
CONECT      HQ2    1 CQ2
CONECT      HI1    1 CI1
CONECT      HI2    1 CI2
CONECT     HM12    1 NM1
CONECT     HM13    1 NM1
CONECT     HM22    1 NM2
CONECT     HM23    1 NM2
END   
HET    SBZ             30
HETNAM     SBZ [4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE
FORMUL      SBZ    C10 H14 B1 N2 O3 1+

RESIDUE    SC     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  S2P  OP3
CONECT      OP1    2 P   HOP1
CONECT      S2P    1 P
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    SC              34
HETNAM     SC  2-DEOXY-CYTIDINE-5'-THIOPHOSPHORATE
FORMUL      SC     C9 H14 N3 O6 P1 S1

RESIDUE   SC1     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   O4   O5
CONECT      O1     2 C3   P1
CONECT      O2     2 C4   HO2
CONECT      O3     2 C5   C8
CONECT      O4     1 C7
CONECT      O5     2 C7   HO5
CONECT      P1     4 O1   O6   O7   O8
CONECT      O6     1 P1
CONECT      O7     2 P1   HO7
CONECT      O8     2 P1   HO8
CONECT      C8     4 O3   C9   C10  P2
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C8   O9   O10
CONECT      O9     1 C10
CONECT      O10    2 C10  H10
CONECT      P2     4 C8   O11  O12  O13
CONECT      O11    2 P2   H11
CONECT      O12    1 P2
CONECT      O13    2 P2   H13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO5    1 O5
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
xxCONECT      H10    1 O10
xxCONECT      H11    1 O11
xxCONECT      H13    1 O13
END   
HET    SC1             41
HETNAM     SC1 [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-H
HETNAM   2 SC1 YDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID
FORMUL      SC1    C10 H16 O13 P2

RESIDUE   SC2     19
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   SG  HBC1 HBC2
CONECT      CT     3 N    OT   CM
CONECT      CA     4 C    CB   N    HA
CONECT      N      3 CT   CA   H
CONECT      O      2 C    HB
CONECT      OXT    1 C
CONECT      OT     1 CT
CONECT      CM     4 CT  HMC1 HMC2 HMC3
CONECT      SG     2 CB   HSG
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HB     1 O
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      HSG    1 SG
END   
HET    SC2             19
HETNAM     SC2 N-ACETYL-L-CYSTEINE
FORMUL      SC2    C5 H9 N1 O3 S1

RESIDUE   SC3     49
CONECT      N1     3 C2   C6   C24
CONECT      C2     3 N1   N3   O25
CONECT      N3     3 C2   C4   C26
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O23
CONECT      N7     3 C5   C8   C16
CONECT      C8     3 N7   N9   N10
CONECT      N9     2 C4   C8
CONECT      N10    3 C8   C11  C15
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    4 C12  C14 H131 H132
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 N10  C14 H151 H152
CONECT      C16    4 N7   C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      O23    1 C6
CONECT      C24    4 N1  H241 H242 H243
CONECT      O25    1 C2
CONECT      C26    4 N3  H261 H262 H263
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    SC3             49
HETNAM     SC3 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURI
HETNAM   2 SC3 NE-2,6-DIONE
FORMUL      SC3    C18 H23 N6 O2 1+

RESIDUE   SC4     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      CL2    1 C16
CONECT      CL3    1 C20
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O3
CONECT      O1     2 C3   C7
CONECT      C7     4 O1   C8   H71  H72
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C8     3 C7   C13  C9
CONECT      C9     3 C10  C8   H9
CONECT      O3     2 C6   C21
CONECT      C21    4 O3  H211 H212 H213
CONECT      C14    4 C11  O2  H141 H142
CONECT      O2     2 C14  C15
CONECT      C16    3 CL2  C17  C15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 CL3  C19  C15
CONECT      C15    3 O2   C16  C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    SC4             44
HETNAM     SC4 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-
HETNAM   2 SC4 PHENYL-OXYMETHYL]-BENZENE
FORMUL      SC4    C21 H17 Cl3 O3

RESIDUE   SC5     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C8   H71  H72  H73
CONECT      C8     4 C4   C7   N3   H8
CONECT      C9     4 C10  N2   H91  H92
CONECT      C10    4 C9   O1   O2   H10
CONECT      O1     2 C10  HO1
CONECT      O2     2 C10  HO2
CONECT      N1     3 C11  C15  HN1
CONECT      C11    4 N1   N2   N3   H11
CONECT      N2     3 C9   C11  HN2
CONECT      N3     3 C8   C11  HN3
CONECT      C12    4 N4   C18 H121 H122
CONECT      N4     3 C12 HN41 HN42
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N1   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C12  C13  C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    SC5             50
HETSYN     SC5 SC45647
HETNAM     SC5 2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMINO}{[(1R)-1-PHENYLET
HETNAM   2 SC5 HYL]AMINO}METHYL)AMINO]ETHANE-1,1-DIOL
FORMUL      SC5    C18 H26 N4 O2

RESIDUE   SCA     95
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    2 P1   HOB
CONECT      O12    1 P1
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   HOM
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  H7
CONECT      CP9    4 CPA  H91  H92  H93
CONECT      CP8    4 CPA  H81  H82  H83
CONECT      OP3    2 CP7  HO3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HN2
CONECT      CP5    4 NP2  CP4  H51  H52
CONECT      CP4    4 CP5  CP3  H41  H42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HN1
CONECT      CP2    4 NP1  CP1  H21  H22
CONECT      CP1    4 CP2  S    H11  H12
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   HOW
CONECT      O33    2 P3   HOX
CONECT      S      2 CP1  CS1
CONECT      CS1    3 S    OS1  CS2
CONECT      OS1    1 CS1
CONECT      CS2    4 CS1  CS3 HS21 HS22
CONECT      CS3    4 CS2  CS4 HS31 HS32
CONECT      CS4    3 CS3  OS4  OS5
CONECT      OS4    2 CS4  HO4
CONECT      OS5    1 CS4
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HOB    1 O11
xxCONECT      HOM    1 O22
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      H7     1 CP7
CONECT      H91    1 CP9
CONECT      H92    1 CP9
CONECT      H93    1 CP9
CONECT      H81    1 CP8
CONECT      H82    1 CP8
CONECT      H83    1 CP8
CONECT      HO3    1 OP3
CONECT      HN2    1 NP2
CONECT      H51    1 CP5
CONECT      H52    1 CP5
CONECT      H41    1 CP4
CONECT      H42    1 CP4
CONECT      HN1    1 NP1
CONECT      H21    1 CP2
CONECT      H22    1 CP2
CONECT      H11    1 CP1
CONECT      H12    1 CP1
xxCONECT      HOW    1 O32
xxCONECT      HOX    1 O33
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
xxCONECT      HO4    1 OS4
END   
HET    SCA             95
HETNAM     SCA SUCCINYL-COENZYME A
FORMUL      SCA    C25 H40 N7 O19 P3 S1

RESIDUE   SCB     52
CONECT      C1     4 O1   H11 H12A H13A
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3  H21A H22A
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C4   C18
CONECT      C4     3 N1   O2   C5
CONECT      O2     1 C4
CONECT      C5     3 C4   C6   S1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O3
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O3   C11
CONECT      O3     2 C7   C10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  CL1  C15
CONECT      CL1    1 C14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  O4   O5
CONECT      O4     1 C17
CONECT      O5     2 C17  HO5
CONECT      S1     2 C5   C18
CONECT      C18    3 N1   S1   N2
CONECT      N2     2 C18  C19
CONECT      C19    3 N2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      HO5    1 O5
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    SCB             52
HETNAM     SCB 2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHOXYETHYL)-4-OXO-2-(PH
HETNAM   2 SCB ENYLIMINO)-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-2-FURYL)BE
HETNAM   3 SCB NZOIC ACID
FORMUL      SCB    C24 H19 Cl1 N2 O5 S1

RESIDUE   SCC      9
CONECT      S      2 C1   HS1
CONECT      C1     4 S    C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HS1    1 S
END   
HET    SCC              9
HETNAM     SCC THIOETHYL GROUP
FORMUL      SCC    C2 H6 S1

RESIDUE   SCD     97
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7 HOP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5 HNP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2 HNP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  CPS HP11 HP12
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      CPS    4 CP1  CS1 HPS1 HPS2
CONECT      CS1    3 CPS  OS1  CS2
CONECT      OS1    1 CS1
CONECT      CS2    4 CS1  CS3 HS21 HS22
CONECT      CS3    4 CS2  CS4 HS31 HS32
CONECT      CS4    3 CS3  OS4  OS5
CONECT      OS4    1 CS4
CONECT      OS5    2 CS4 HOS5
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT     HOP3    1 OP3
CONECT     HNP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HNP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     HPS1    1 CPS
CONECT     HPS2    1 CPS
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
xxCONECT     HOS5    1 OS5
END   
HET    SCD             97
HETNAM     SCD SUCCINYL(CARBADETHIA)-COENZYME A
FORMUL      SCD    C26 H42 N7 O19 P3

RESIDUE   SCG     51
CONECT      O16    1 C10
CONECT      C10    3 O16  C9   H10
CONECT      C9     4 C10  C1   H91  H92
CONECT      C1     4 C9   C6   C2   H1
CONECT      C6     4 C1   C7   C5   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   H81  H82
CONECT      C5     4 C6   O4   O11  H5
CONECT      O4     2 C5   C3
CONECT      C3     3 O4   C2   H3
CONECT      C2     3 C1   C3   C12
CONECT      C12    3 C2   O14  O13
CONECT      O14    2 C12  C15
CONECT      C15    4 O14 H151 H152 H153
CONECT      O13    1 C12
CONECT      O11    2 C5   C17
CONECT      C17    4 O11  O22  C18  H17
CONECT      O22    2 C17  C21
CONECT      C21    4 O22  C23  C20  H21
CONECT      C23    4 C21  O24 H231 H232
CONECT      O24    2 C23  H24
CONECT      C20    4 C21  O25  C19  H20
CONECT      O25    2 C20  H25
CONECT      C19    4 C20  O26  C18  H19
CONECT      O26    2 C19  H26
CONECT      C18    4 C17  C19  O27  H18
CONECT      O27    2 C18  H27
CONECT      H10    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H20    1 C20
CONECT      H25    1 O25
CONECT      H19    1 C19
CONECT      H26    1 O26
CONECT      H18    1 C18
CONECT      H27    1 O27
END   
HET    SCG             51
HETSYN     SCG SECOLOGANIN
HETNAM     SCG METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXO
HETNAM   2 SCG ETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
FORMUL      SCG    C17 H24 O10

RESIDUE   SCH     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    SCH             18
HETNAM     SCH S-METHYL THIOCYSTEINE GROUP
FORMUL      SCH    C4 H9 N1 O2 S2

RESIDUE   SCI     25
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     2 CD   CZ
CONECT      CZ     3 NE   NH1  S
CONECT      NH1    3 CZ  HN11 HN12
CONECT      S      2 CZ   HS
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    1 C
CONECT      OT2    2 C    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT     HN11    1 NH1
CONECT     HN12    1 NH1
CONECT      HS     1 S
CONECT      HO2    1 OT2
END   
HET    SCI             25
HETNAM     SCI L-THIOCITRULLINE
FORMUL      SCI    C6 H13 N3 O2 S1

RESIDUE   SCK     50
CONECT      O13    1 C12
CONECT      C12    3 O13  O14  C11
CONECT      O14    2 C12  C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    4 C16  C20  C19  C18
CONECT      C20    4 N17 H201 H202 H203
CONECT      C19    4 N17 H191 H192 H193
CONECT      C18    4 N17 H181 H182 H183
CONECT      C11    4 C12  C6  H111 H112
CONECT      C6     4 C11  C5   H61  H62
CONECT      C5     3 C6   O7   O4
CONECT      O7     1 C5
CONECT      O4     2 C5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     4 C2   C8   C9   C10
CONECT      C8     4 N1   H81  H82  H83
CONECT      C9     4 N1   H91  H92  H93
CONECT      C10    4 N1  H101 H102 H103
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    SCK             50
HETSYN     SCK SUCCINYLDICHOLINE
HETNAM     SCK 2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIM
HETNAM   2 SCK ETHYLETHANAMINIUM)
FORMUL      SCK    C14 H30 N2 O4 2+

RESIDUE   SCL     23
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   O2
CONECT      C8     3 C9   O3   O4
CONECT      C9     4 C8   H91  H92  H93
CONECT      N1     3 C7   O3   HN1
CONECT      O1     2 C2   HO1
CONECT      O2     1 C7
CONECT      O3     2 C8   N1
CONECT      O4     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN1    1 N1
CONECT      HO1    1 O1
END   
HET    SCL             23
HETNAM     SCL ACETIC ACID SALICYLOYL-AMINO-ESTER
FORMUL      SCL    C9 H9 N1 O4

RESIDUE   SCM     47
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C2M  C3   H2
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   O5   C6   O1B
CONECT      O5     2 C5   HO5
CONECT      C6     4 O1   C5   O2B  H6
CONECT      O1B    2 C5   C7
CONECT      O2B    2 C6   C12
CONECT      C7     4 O1B  C8   C12  H7
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   C8M  HN8
CONECT      C8M    4 N8  H8M1 H8M2 H8M3
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   N10  C11  H10
CONECT      N10    3 C10  C1M  HN1
CONECT      C1M    4 N10 H1M1 H1M2 H1M3
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  HO1
CONECT      C12    4 O2B  C7   C11  H12
CONECT      H2     1 C2
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      HN1    1 N10
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT      H11    1 C11
CONECT      HO1    1 O11
CONECT      H12    1 C12
END   
HET    SCM             47
HETSYN     SCM ACTINOSPECTACIN, ESPECTINOMICINA, CHX-3101
HETNAM     SCM SPECTINOMYCIN
FORMUL      SCM    C14 H24 N2 O7

RESIDUE   SCN      3
CONECT      S      1 C
CONECT      C      2 S    N
CONECT      N      1 C
END   
HET    SCN              3
HETNAM     SCN THIOCYANATE ION
FORMUL      SCN    C1 N1 S1 1-

RESIDUE   SCO     96
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   HC8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4   HC1
CONECT      C2'    4 C1'  O2   C3' HC2'
CONECT      O2     2 C2'  H02
CONECT      C3'    4 C2'  O3   C4'  HC3
CONECT      O3     2 C3'  P3
CONECT      P3     4 O3   O7   O8   O9
CONECT      O7     2 P3   H07
CONECT      O8     2 P3   HO8
CONECT      O9     1 P3
CONECT      C4'    4 C3'  O4   C5'  HC4
CONECT      O4     2 C1'  C4'
CONECT      C5'    4 C4'  O5  HC51 HC52
CONECT      O5     2 C5'  P1
CONECT      P1     4 O5   O1'  O2'  O3'
CONECT      O1'    2 P1   H01
CONECT      O2'    1 P1
CONECT      O3'    2 P1   P2
CONECT      P2     4 O3'  O4'  O5'  O6'
CONECT      O4'    1 P2
CONECT      O5'    2 P2   HO5
CONECT      O6'    2 P2   C11
CONECT      C11    4 O6'  C12 H111 H112
CONECT      C12    4 C11  C13  C14  C15
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 C12  O10  C9   H15
CONECT      O10    2 C15  H10
CONECT      C9     3 C15  O11  N8
CONECT      O11    1 C9
CONECT      N8     3 C9   C27  HN8
CONECT      C27    4 N8   C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    3 C26  O12  N34
CONECT      O12    1 C25
CONECT      N34    3 C25  C33  H34
CONECT      C33    4 N34  C32 H331 H332
CONECT      C32    4 C33  N31 H321 H322
CONECT      N31    3 C32  C41  H31
CONECT      C42    4 C41  C43 H421 H422
CONECT      C41    3 N31  C42  O41
CONECT      O41    1 C41
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    3 C43  O44  O45
CONECT      O44    2 C44  H44
CONECT      O45    1 C44
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC8    1 C8
CONECT      HC1    1 C1'
CONECT     HC2'    1 C2'
CONECT      H02    1 O2
CONECT      HC3    1 C3'
xxCONECT      H07    1 O7
xxCONECT      HO8    1 O8
CONECT      HC4    1 C4'
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
xxCONECT      H01    1 O1'
xxCONECT      HO5    1 O5'
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      H10    1 O10
CONECT      HN8    1 N8
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H34    1 N34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 N31
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
xxCONECT      H44    1 O44
END   
HET    SCO             96
HETNAM     SCO SUCCINAMIDE-COA
FORMUL      SCO    C25 H41 N8 O19 P3

RESIDUE   SCP     38
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    ND
CONECT      O      1 C
CONECT      ND     3 C    OG   HND
CONECT      OG     2 ND   CB
CONECT      CB     4 CA   OG   HB1  HB2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HND    1 ND
CONECT      HB1    1 CB
CONECT      HB2    1 CB
END   
HET    SCP             38
HETSYN     SCP PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
HETNAM     SCP [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME
HETNAM   2 SCP THYL]-N,O-CYCLOSERYLAMIDE
FORMUL      SCP    C11 H16 N3 O7 P1

RESIDUE   SCR     77
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C11    4 C12  O81 H111 H112
CONECT      C12    4 C11  C13  O1   O10
CONECT      C13    4 C12  C14  O91  H13
CONECT      C14    4 C13  C15  O71  H14
CONECT      C15    4 C14  C16  O10  H15
CONECT      C16    4 C15  O51 H161 H162
CONECT      O1     2 C1   C12
CONECT      O2     2 C2   S2
CONECT      O22    1 S2
CONECT      O23    1 S2
CONECT      O24    2 S2   H24
CONECT      O3     2 C3   S3
CONECT      O32    1 S3
CONECT      O33    1 S3
CONECT      O34    2 S3   H34
CONECT      O4     2 C4   S4
CONECT      O42    1 S4
CONECT      O43    1 S4
CONECT      O44    2 S4   H44
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   S6
CONECT      O62    1 S6
CONECT      O63    1 S6
CONECT      O64    2 S6   H64
CONECT      O10    2 C12  C15
CONECT      O51    2 C16  S14
CONECT      O52    1 S14
CONECT      O53    1 S14
CONECT      O54    2 S14  H54
CONECT      O71    2 C14  S13
CONECT      O72    1 S13
CONECT      O73    1 S13
CONECT      O74    2 S13  H74
CONECT      O81    2 C11  S11
CONECT      O82    1 S11
CONECT      O83    1 S11
CONECT      O84    2 S11  H84
CONECT      O91    2 C13  S12
CONECT      O92    1 S12
CONECT      O93    1 S12
CONECT      O94    2 S12  H94
CONECT      S2     4 O2   O22  O23  O24
CONECT      S3     4 O3   O32  O33  O34
CONECT      S4     4 O4   O42  O43  O44
CONECT      S6     4 O6   O62  O63  O64
CONECT      S11    4 O81  O82  O83  O84
CONECT      S12    4 O91  O92  O93  O94
CONECT      S13    4 O71  O72  O73  O74
CONECT      S14    4 O51  O52  O53  O54
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H24    1 O24
CONECT      H34    1 O34
CONECT      H44    1 O44
CONECT      H64    1 O64
CONECT      H54    1 O54
CONECT      H74    1 O74
CONECT      H84    1 O84
CONECT      H94    1 O94
END   
HET    SCR             77
HETNAM     SCR SUCROSE OCTASULFATE
FORMUL      SCR    C12 H22 O35 S8

RESIDUE   SCS     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CZ
CONECT      CE     4 CZ   HE1  HE2  HE3
CONECT      CZ     4 SD   CE   HZ2  HZ3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
END   
HET    SCS             20
HETNAM     SCS S,S-ETHYLTHIOCYSTEINE
FORMUL      SCS    C5 H11 N1 O1 S2

RESIDUE   SCT     34
CONECT      O16    2 C12  H16
CONECT      O18    2 C10  H18
CONECT      O9     1 C11
CONECT      O7     1 C6
CONECT      N8     3 C17  C11  C2
CONECT      N5     3 C11  C6   HN1
CONECT      C1     4 C10  C13  C12  H1
CONECT      C10    4 O18  C1   C14  H10
CONECT      C14    4 C10  C17 H141 H142
CONECT      C17    4 N8   C14  C13  C15
CONECT      C13    4 C1   C17  C15  H13
CONECT      C12    4 O16  C1  H121 H122
CONECT      C11    3 O9   N8   N5
CONECT      C15    4 C17  C13 H151 H152
CONECT      C6     3 O7   N5   C4
CONECT      C4     3 C6   C2   C3
CONECT      C2     3 N8   C4   H2
CONECT      C3     4 C4  H3C1 H3C2 H3C3
CONECT      H16    1 O16
CONECT      H18    1 O18
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      HN1    1 N5
END   
HET    SCT             34
HETNAM     SCT (SOUTH)-METHANOCARBA-THYMIDINE
FORMUL      SCT    C12 H16 N2 O4

RESIDUE   SCU     31
CONECT      O13    1 C12
CONECT      C12    3 O13  C11  O14
CONECT      C11    4 C12  C6  H111 H112
CONECT      C6     4 C11  C5   H61  H62
CONECT      C5     3 C6   O4   H5
CONECT      O4     1 C5
CONECT      O14    2 C12  C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    4 C16  C20  C19  C18
CONECT      C20    4 N17 H201 H202 H203
CONECT      C19    4 N17 H191 H192 H193
CONECT      C18    4 N17 H181 H182 H183
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    SCU             31
HETSYN     SCU SUCCINYLMONOCHOLINE
HETNAM     SCU N,N,N-TRIMETHYL-2-[(4-OXOBUTANOYL)OXY]ETHANAMINIUM
FORMUL      SCU    C9 H18 N1 O3 1+

RESIDUE   SCV     47
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N1   HC2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C7     4 N2   C8   C9   HC7
CONECT      C10    4 C12  O5   C11 HC01
CONECT      C12    4 C10  C13  C14 HC21
CONECT      C13    4 C12 H131 H132 H133
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      N1     3 C2  HN11 HN12
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O5     2 C10  C8
CONECT      C11    3 C10  O6   O7
CONECT      C14    4 C12 H141 H142 H143
CONECT      O6     2 C11  HO6
CONECT      O7     1 C11
CONECT      C6     3 C5   O3   N2
CONECT      O3     1 C6
CONECT      N2     3 C7   C6   HN2
CONECT      O4     1 C8
CONECT      C8     3 C7   O5   O4
CONECT      C9     3 C7   O8   S
CONECT      O8     1 C9
CONECT      S      2 C9   HS1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC7    1 C7
CONECT     HC01    1 C10
CONECT     HC21    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO2    1 O2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT      HS1    1 S
END   
HET    SCV             47
HETSYN     SCV L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE
HETNAM     SCV N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERC
HETNAM   2 SCV APTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE
FORMUL      SCV    C14 H22 N2 O8 S1

RESIDUE   SCY     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     3 SG   OCD  CE
CONECT      OCD    1 CD
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    SCY             19
HETNAM     SCY S-ACETYL-CYSTEINE
FORMUL      SCY    C5 H9 N1 O3 S1

RESIDUE   SD2     62
CONECT      CBE    4 SBD HBE1 HBE2 HBE3
CONECT      SBD    2 CBE  CBC
CONECT      CBC    4 SBD  CBB HBC1 HBC2
CONECT      CBB    4 CBC  CAY HBB1 HBB2
CONECT      CAY    4 CBB  CAZ  NAX  HAY
CONECT      CAZ    3 CAY  OBA  NBF
CONECT      OBA    1 CAZ
CONECT      NBF    3 CAZ HBF1 HBF2
CONECT      NAX    3 CAY  CAS  HAX
CONECT      CAS    3 NAX  OAT  CAR
CONECT      OAT    1 CAS
CONECT      CAR    4 CAS  CAU  NAQ  HAR
CONECT      CAU    4 CAR  CAV HAU1 HAU2
CONECT      CAV    4 CAU  CAW HAV1 HAV2
CONECT      CAW    4 CAV  NAQ HAW1 HAW2
CONECT      NAQ    3 CAR  CAW  CAG
CONECT      CAG    3 NAQ  OAH  CAF
CONECT      OAH    1 CAG
CONECT      CAF    4 CAG  NAA  CAI  HAF
CONECT      NAA    3 CAF  CAB  HAA
CONECT      CAB    3 NAA  OAC  CAD
CONECT      OAC    1 CAB
CONECT      CAD    4 CAB  SAE HAD1 HAD2
CONECT      SAE    2 CAD  HAE
CONECT      CAI    4 CAF  CAJ HAI1 HAI2
CONECT      CAJ    3 CAI  CAK  CAL
CONECT      CAK    3 CAJ  CAM  HAK
CONECT      CAM    3 CAK  CAO  HAM
CONECT      CAO    3 CAM  OAP  CAN
CONECT      OAP    2 CAO  HAP
CONECT      CAN    3 CAO  CAL  HAN
CONECT      CAL    3 CAJ  CAN  HAL
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBE3    1 CBE
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAY    1 CAY
CONECT     HBF1    1 NBF
CONECT     HBF2    1 NBF
CONECT      HAX    1 NAX
CONECT      HAR    1 CAR
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 NAA
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAE    1 SAE
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAP    1 OAP
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
END   
HET    SD2             62
HETNAM     SD2 N-(SULFANYLACETYL)TYROSYLPROLYLMETHIONINAMIDE
FORMUL      SD2    C21 H30 N4 O5 S2

RESIDUE   SD8     46
CONECT      C1     3 C2   N1   N2
CONECT      C2     4 C1   S1   H21  H22
CONECT      C3     3 C4   C8   S1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   N1
CONECT      C9     4 C10  N2   H91  H92
CONECT      C10    4 C9   N3  H101 H102
CONECT      C11    4 C12  N3  H111 H112
CONECT      C12    4 C11  N2  H121 H122
CONECT      C13    3 N3   N4   S2
CONECT      C14    3 C15  S2   H14
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  O1   O2
CONECT      C17    4 C18  O2  H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      N1     2 C1   C8
CONECT      N2     3 C1   C9   C12
CONECT      N3     3 C10  C11  C13
CONECT      N4     2 C13  C15
CONECT      O1     1 C16
CONECT      O2     2 C16  C17
CONECT      S1     2 C2   C3
CONECT      S2     2 C13  C14
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    SD8             46
HETSYN     SD8 SDZ 880-061
HETNAM     SD8 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-T
HETNAM   2 SD8 HIAZOLE-4-CARBOXYLIC ACID ETHYLESTER
FORMUL      SD8    C18 H20 N4 O2 S2

RESIDUE   SDA     19
CONECT      S1     4 N13  O12  O11  C2
CONECT      N13    3 S1  H131 H132
CONECT      O12    1 S1
CONECT      O11    1 S1
CONECT      C2     3 S1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   CL8  C5
CONECT      CL8    1 C6
CONECT      C5     3 C6   N10  C4
CONECT      N10    3 C5  H101 H102
CONECT      C4     3 C5   CL9  C3
CONECT      CL9    1 C4
CONECT      C3     3 C2   C4   H3
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      H7     1 C7
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H3     1 C3
END   
HET    SDA             19
HETNAM     SDA 4-AMINO-3,5-DICHLOROBENZENESULFONAMIDE
FORMUL      SDA    C6 H6 Cl2 N2 O2 S1

RESIDUE   SDC     25
CONECT      O01    2 C04  H01
CONECT      NP2    3 C03 HP21 HP22
CONECT      C03    4 NP2  C04  C06  H03
CONECT      C04    3 O01  C03  O05
CONECT      O05    1 C04
CONECT      C06    4 C03  S07 H061 H062
CONECT      S07    2 C06  C08
CONECT      C08    4 S07  C09 H081 H082
CONECT      C09    4 C08  S10 H091 H092
CONECT      S10    4 C09  O11  N12  O13
CONECT      O11    1 S10
CONECT      N12    3 S10 H121 H122
CONECT      O13    1 S10
CONECT      H01    1 O01
CONECT     HP21    1 NP2
CONECT     HP22    1 NP2
CONECT      H03    1 C03
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    SDC             25
HETNAM     SDC S-[2-(AMINOSULFONYL)ETHYL]-D-CYSTEINE
FORMUL      SDC    C5 H12 N2 O4 S2

RESIDUE   SDK     84
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N20
CONECT      O10    1 C9
CONECT      C11    4 C12  C16  N20  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C11  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  HN8
CONECT      C19    4 N18  C21 H191 H192
CONECT      N20    3 C9   C11  HN2
CONECT      C21    3 C19  O22  C41
CONECT      O22    1 C21
CONECT      C23    3 C24  C28  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 C26  O30 H291 H292
CONECT      O30    2 C29  C31
CONECT      C31    3 O30  O32  N42
CONECT      O32    1 C31
CONECT      C33    4 C34  C38  N42  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36  C37  H35
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 C35 H371 H372 H373
CONECT      C38    3 C33  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41  HN4
CONECT      C41    4 C21  N40 H411 H412
CONECT      N42    3 C31  C33  HN
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN8    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN2    1 N20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      HN4    1 N40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      HN     1 N42
END   
HET    SDK             84
HETSYN     SDK SYMMETRIC DIACYLAMINOETHYL KETONE
HETNAM     SDK 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-
HETNAM   2 SDK PROPANONE
FORMUL      SDK    C31 H42 N4 O7

RESIDUE   SDP     31
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C31    4 C32  O1  H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C41    4 C42  O2  H411 H412
CONECT      C42    4 C41 H421 H422 H423
CONECT      O1     2 C31  P
CONECT      O2     2 C41  P
CONECT      O3     1 P
CONECT      P      4 OG   O1   O2   O3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      HXT    1 OXT
END   
HET    SDP             31
HETNAM     SDP 2-AMINO-3-(DIETHOXY-PHOSPHORYLOXY)-PROPIONIC ACID
FORMUL      SDP    C7 H16 N1 O6 P1

RESIDUE   SDS     43
CONECT      S      4 O1S  O2S  O3S  O4
CONECT      O1S    1 S
CONECT      O2S    2 S    C1
CONECT      O3S    2 S    H3S
CONECT      O4     1 S
CONECT      C1     4 O2S  C12 H1C1 H1C2
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C1   C11 H121 H122
CONECT      H3S    1 O3S
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    SDS             43
HETNAM     SDS DODECYL SULFATE
FORMUL      SDS    C12 H26 O4 S1

RESIDUE   SDZ     62
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   N2
CONECT      N2     3 C6   C7   C9
CONECT      C7     4 N2   C8   H71  H72
CONECT      C8     4 C7   N3   H81  H82
CONECT      N3     3 C8   C10  C11
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 N3   C9  H101 H102
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11  O1   C13  H12
CONECT      O1     2 C12  HO1
CONECT      C13    4 C12  O2  H131 H132
CONECT      O2     2 C13  C14
CONECT      C14    3 O2   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C17  C21  C25  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C20  C24 H251 H252
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      HO1    1 O1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
END   
HET    SDZ             62
HETNAM     SDZ 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRI
HETNAM   2 SDZ DYL)-PIPERAZINE
FORMUL      SDZ    C24 H33 N3 O2

RESIDUE    SE      1
END   
HET    SE               1
HETNAM     SE  SELENIUM ATOM
FORMUL      SE     Se1

RESIDUE   SE4      5
CONECT      SE     4 O1   O2   O3   O4
CONECT      O1     1 SE
CONECT      O2     1 SE
CONECT      O3     1 SE
CONECT      O4     1 SE
END   
HET    SE4              5
HETNAM     SE4 SELENATE ION
FORMUL      SE4    O4 Se1 2-

RESIDUE   SEA     11
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HG
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 SG
END   
HET    SEA             11
HETNAM     SEA THIOETHYLAMINE
FORMUL      SEA    C2 H7 N1 S1

RESIDUE   SEB     30
CONECT      C      3 CA   O    OXT
CONECT      N      3 CA   H    H2
CONECT      CI2    3 CH2  CJ   HI2
CONECT      CH2    3 CI2  CZ   HH2
CONECT      CJ     3 CI2  CI1  HJ
CONECT      CI1    3 CJ   CH1  HI1
CONECT      CH1    3 CI1  CZ   HH1
CONECT      CZ     3 CH2  CH1  CE
CONECT      CE     4 CZ   SD   HE3  HE2
CONECT      OD2    1 SD
CONECT      OD1    1 SD
CONECT      SD     4 CE   OD2  OD1  OG
CONECT      OG     2 SD   CB
CONECT      CB     4 OG   CA   HB3  HB2
CONECT      CA     4 C    N    CB   HA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HI2    1 CI2
CONECT      HH2    1 CH2
CONECT      HJ     1 CJ
CONECT      HI1    1 CI1
CONECT      HH1    1 CH1
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    SEB             30
HETNAM     SEB O-BENZYLSULFONYL-SERINE
FORMUL      SEB    C10 H13 N1 O5 S1

RESIDUE   SEC     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SEG  HB2  HB3
CONECT      SEG    3 CB   OD1  OD2
CONECT      OD1    1 SEG
CONECT      OD2    2 SEG  HD2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    SEC             16
HETNAM     SEC 2-AMINO-3-SELENINO-PROPIONIC ACID
FORMUL      SEC    C3 H7 N1 O4 Se1

RESIDUE   SEG     14
CONECT      N      3 CA   H    H2
CONECT      OD     2 CB   HD
CONECT      CB     4 OD   CA   HB3  HB2
CONECT      CA     4 N    CB   C    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HD     1 OD
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    SEG             14
HETNAM     SEG HYDROXYALANINE
FORMUL      SEG    C3 H7 N1 O3

RESIDUE   SEH     30
CONECT      C1     4 S1   C2  H1C1 H1C2
CONECT      S1     2 C1   C13
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT      CB     4 CG   C13 HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C13    3 S1   CB   N17
CONECT      N17    2 C13  O18
CONECT      O18    2 N17  S19
CONECT      S19    4 O18  O20  O21  O22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      O22    2 S19  H22
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H22    1 O22
END   
HET    SEH             30
HETSYN     SEH ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
HETNAM     SEH S-BENZYL PHENYLACETOTHIOHYDROXIMATE-O-SULFATE
FORMUL      SEH    C10 H13 N1 O4 S2

RESIDUE   SEI     81
CONECT      C2     4 C3   O1   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      C15    3 C22  N4   O16
CONECT      C19    3 C20  C27  C18
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C15  C21  C17
CONECT      C27    3 C19  N28  O81
CONECT      C30    4 C31  C35  C29 H301
CONECT      C31    4 C30 H311 H312 H313
CONECT      C35    4 C30 H351 H352 H353
CONECT      O1     2 C2   C6
CONECT      N4     3 C3   C15  C5
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      O16    1 C15
CONECT      C17    3 C22  C18 H171
CONECT      C18    3 C19  C17 H182
CONECT      N28    3 C27  C29 H281
CONECT      C29    4 C30  N28  C40 H291
CONECT      C40    3 C29  O42  N54
CONECT      O42    1 C40
CONECT      C44    4 C47  C52  N54 H441
CONECT      C45    4 C46  N54 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C44  C46 H471 H472
CONECT      C52    3 C44  N53  O58
CONECT      N53    3 C52  C59 H531
CONECT      N54    3 C40  C44  C45
CONECT      O58    1 C52
CONECT      C59    4 N53  C61  C71 H591
CONECT      C61    4 C59  C62  C66 H611
CONECT      C62    4 C61 H621 H622 H623
CONECT      C66    4 C61 H661 H662 H663
CONECT      C71    3 C59  C73  O74
CONECT      C73    4 C71  F75  F76  C77
CONECT      O74    1 C71
CONECT      F75    1 C73
CONECT      F76    1 C73
CONECT      C77    4 C73  F78  F79  F80
CONECT      F78    1 C77
CONECT      F79    1 C77
CONECT      F80    1 C77
CONECT      O81    1 C27
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H281    1 N28
CONECT     H291    1 C29
CONECT     H441    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H531    1 N53
CONECT     H591    1 C59
CONECT     H611    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H663    1 C66
END   
HET    SEI             81
HETSYN     SEI MDL 101,146
HETNAM     SEI 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-
HETNAM   2 SEI BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTA
HETNAM   3 SEI FLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE
FORMUL      SEI    C29 H37 F5 N4 O6

RESIDUE   SEK      3
CONECT      SE     1 C
CONECT      C      2 SE   N
CONECT      N      1 C
END   
HET    SEK              3
HETNAM     SEK SELENOCYANATE ION
FORMUL      SEK    C1 N1 Se1 1-

RESIDUE   SEL     15
CONECT      N      3 CA  HN11 HN12
CONECT      CA     4 N    CB   CB2  HA1
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
CONECT      CB2    4 CA   OG2 HB21 HB22
CONECT      OG2    2 CB2 HO21
CONECT     HN11    1 N
CONECT     HN12    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HO21    1 OG2
END   
HET    SEL             15
HETSYN     SEL SERINOL
HETNAM     SEL 2-AMINO-1,3-PROPANEDIOL
FORMUL      SEL    C3 H9 N1 O2

RESIDUE   SEM     29
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3  HN31 HN32
CONECT      C4     4 C3   O'   H41  H42
CONECT      O'     2 C4   C'
CONECT      C'     4 O'   C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    SEM             29
HETNAM     SEM 3-AMINO-4-OXYBENZYL-2-BUTANONE
FORMUL      SEM    C11 H15 N1 O2

RESIDUE   SEO     10
CONECT      OB1    2 CB1  HO1
CONECT      CB1    4 OB1  CB  HB11 HB12
CONECT      CB     4 CB1  SG   HB1  HB2
CONECT      SG     2 CB   HS
CONECT      HO1    1 OB1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HS     1 SG
END   
HET    SEO             10
HETSYN     SEO 2-SULFHYDRYL-ETHANOL
HETNAM     SEO 2-MERCAPTOETHANOL
FORMUL      SEO    C2 H6 O1 S1

RESIDUE   SEP     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      P      4 OG   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    SEP             19
HETSYN     SEP PHOSPHONOSERINE
HETNAM     SEP PHOSPHOSERINE
FORMUL      SEP    C3 H8 N1 O6 P1

RESIDUE   SER     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 OG
CONECT      HXT    1 OXT
END   
HET    SER             14
HETNAM     SER SERINE
FORMUL      SER    C3 H7 N1 O3

RESIDUE   SES     31
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C25  H41  H42
CONECT      C11    4 C12 H111 H112 H113
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C24 H131 H132
CONECT      N21    2 C22  C25
CONECT      C22    3 N21  N22  SE1
CONECT      N22    3 C22 HN21 HN22
CONECT      SE1    2 C22  C24
CONECT      C24    3 C13  SE1  C25
CONECT      C25    3 C4   N21  C24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN21    1 N22
CONECT     HN22    1 N22
END   
HET    SES             31
HETNAM     SES 2-AMINO-4-BUTYL-5-PROPYLSELENAZOLE
FORMUL      SES    C10 H18 N2 Se1

RESIDUE   SET     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT      NT     3 C   HNT1 HNT2
CONECT      C      3 CA   NT   O
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 OG
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
END   
HET    SET             15
HETNAM     SET AMINOSERINE
FORMUL      SET    C3 H8 N2 O2

RESIDUE   SEU     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   S3   H21  H22
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   N5   N6
CONECT      N5     2 C4   HN5
CONECT      N6     3 C4  HN61 HN62
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN5    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    SEU             14
HETNAM     SEU S-ETHYLISOTHIOUREA
FORMUL      SEU    C3 H8 N2 S1

RESIDUE   SF3      7
CONECT      FE1    3 S1   S2   S3
CONECT      FE3    2 S1   S3
CONECT      FE4    2 S2   S3
CONECT      FE7    1 S2
CONECT      S1     2 FE1  FE3
CONECT      S2     3 FE1  FE4  FE7
CONECT      S3     3 FE1  FE3  FE4
END   
HET    SF3              7
HETNAM     SF3 FE4-S3 CLUSTER
FORMUL      SF3    Fe4 S3

RESIDUE   SF4      8
CONECT      FE1    3 S2   S3   S4
CONECT      FE2    3 S1   S3   S4
CONECT      FE3    3 S1   S2   S4
CONECT      FE4    3 S1   S2   S3
CONECT      S1     3 FE2  FE3  FE4
CONECT      S2     3 FE1  FE3  FE4
CONECT      S3     3 FE1  FE2  FE4
CONECT      S4     3 FE1  FE2  FE3
END   
HET    SF4              8
HETNAM     SF4 IRON/SULFUR CLUSTER
FORMUL      SF4    Fe4 S4

RESIDUE   SFA    169
CONECT      O77    1 C41
CONECT      C41    3 O77  C40  N42
CONECT      C40    4 C41  C43  C39  H40
CONECT      C43    4 C40  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
CONECT      C39    4 C40  C38 H391 H392
CONECT      N42    3 C41  C37  H42
CONECT      C37    4 N42  O76  C38  C36
CONECT      O76    2 C37  C33
CONECT      C38    4 C39  C37  C45  H38
CONECT      C45    4 C38 H451 H452 H453
CONECT      C36    4 C37  C46  C35  H36
CONECT      C46    4 C36 H461 H462 H463
CONECT      C35    4 C36  O75  C34  H35
CONECT      O75    2 C35  H75
CONECT      C34    4 C35  C47  C33  H34
CONECT      C47    4 C34 H471 H472 H473
CONECT      C33    4 O76  C34  C32  H33
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32  O74  C30  H31
CONECT      O74    2 C31  H74
CONECT      C30    4 C31  C48  C29  H30
CONECT      C48    4 C30 H481 H482 H483
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C49  C23
CONECT      C49    4 C24 H491 H492 H493
CONECT      C23    4 C24  O65  C22  H23
CONECT      O65    2 C23  C1
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    4 C18  O73  C16  H17
CONECT      O73    2 C17  H73
CONECT      C16    4 C17  C50  C15  H16
CONECT      C50    4 C16 H501 H502 H503
CONECT      C15    4 C16  O72  C14  H15
CONECT      O72    2 C15  H72
CONECT      C14    4 C15  C51  C13  H14
CONECT      C51    4 C14  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    3 C52  C54  O71
CONECT      C54    4 C53 H541 H542 H543
CONECT      O71    1 C53
CONECT      C13    3 C14  O70  N12
CONECT      O70    1 C13
CONECT      N12    3 C13  C11  H12
CONECT      C11    4 N12  C55  C10  H11
CONECT      C55    4 C11  C56  C57  H55
CONECT      C56    4 C55 H561 H562 H563
CONECT      C57    4 C55 H571 H572 H573
CONECT      C10    3 C11  O69  N9
CONECT      O69    1 C10
CONECT      N9     3 C10  C8   HN9
CONECT      C8     4 N9   C58  C7   H8
CONECT      C58    4 C8   C59 H581 H582
CONECT      C59    3 C58  C60  C64
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C60  O68  C62
CONECT      O68    2 C61  H68
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C59  C63  H64
CONECT      C7     3 C8   O67  N6
CONECT      O67    1 C7
CONECT      N6     3 C7   N65  C5
CONECT      N65    3 N6   C2   H65
CONECT      C5     4 N6   C4   H51  H52
CONECT      C4     4 C5   C3   H41 H42A
CONECT      C3     4 C4   C2  H31A  H32
CONECT      C2     4 N65  C3   C1   H2
CONECT      C1     3 O65  C2   O66
CONECT      O66    1 C1
CONECT      H40    1 C40
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H42    1 N42
CONECT      H38    1 C38
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H36    1 C36
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H35    1 C35
CONECT      H75    1 O75
CONECT      H34    1 C34
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H33    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H74    1 O74
CONECT      H30    1 C30
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H73    1 O73
CONECT      H16    1 C16
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H15    1 C15
CONECT      H72    1 O72
CONECT      H14    1 C14
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT      H12    1 N12
CONECT      H11    1 C11
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H60    1 C60
CONECT      H68    1 O68
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 N65
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT     H42A    1 C4
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
END   
HET    SFA            169
HETSYN     SFA (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(1E,3E,7S,8S
HETSYN   2 SFA )-9-[(2S,3R,4S,5S,6R,9S,11S)-9-ETHYL-4-HYDROXY-3,5,11-T
HETSYN   3 SFA RIMETHYL-8-OXO-1-OXA-7-AZASPIRO[5.5]UNDEC-2-YL]-8-HYDRO
HETSYN   4 SFA XY-1,7-DIMETHYLNONA-1,3-DIENYL}-10,12-DIHYDROXY-3-(3-HY
HETSYN   5 SFA DROXYBENZYL)-6-ISOPROPYL-11-METHYL-9-(3-OXOBUTYL)-19-OX
HETSYN   6 SFA A-1,4,7,25-TETRAAZABICYCLO[19.3.1]PENTACOSA-13,15-DIENE
HETSYN   7 SFA -2,5,8,20-TETRONE
HETNAM     SFA SANGLIFEHRIN A
FORMUL      SFA    C60 H91 N5 O13

RESIDUE   SFC    115
CONECT      O7A    2 P3B  HO7
CONECT      P3B    4 O7A  O9A  O8A  O3B
CONECT      O9A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O3B    2 P3B  C3B
CONECT      C3B    4 O3B  C2B  C4B  H3'
CONECT      C2B    4 C3B  O2B  C1B  H2'
CONECT      O2B    2 C2B  H7
CONECT      C1B    4 C2B  N9A  O4B  H1'
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H11
CONECT      N3A    2 C4A  C2A
CONECT      N7A    3 C5A  C8A  HN7
CONECT      C8A    3 N9A  N7A  H9
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    2 P1A  HO1
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A  HO4
CONECT      O5A    1 P2A
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP  H41  H42
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP H11X  H12  H13
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H1
CONECT      OAP    2 CAP  H3
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C13  C3   H2
CONECT      C13    4 C2  H131 H132 H133
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C8   H4
CONECT      C8     3 C4   C7   H8
CONECT      C7     3 C8   C6   C9
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C3   C6   H5
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
xxCONECT      HO7    1 O7A
xxCONECT      HO8    1 O8A
CONECT      H3'    1 C3B
CONECT      H2'    1 C2B
CONECT      H7     1 O2B
CONECT      H1'    1 C1B
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H11    1 C2A
CONECT      HN7    1 N7A
CONECT      H9     1 C8A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO1    1 O1A
xxCONECT      HO4    1 O4A
CONECT      H41    1 CCP
CONECT      H42    1 CCP
CONECT     H11X    1 CDP
CONECT      H12    1 CDP
CONECT      H13    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H1     1 CAP
CONECT      H3     1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H2     1 C2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    SFC            115
HETSYN     SFC [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-[4-(2-METHYL
HETSYN   2 SFC PROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLC
HETSYN   3 SFC ARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSP
HETSYN   4 SFC HORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLA
HETSYN   5 SFC N-3-YL]OXYPHOSPHONIC ACID
HETNAM     SFC (S)-IBUPROFENOYL-COENZYME A
FORMUL      SFC    C34 H53 N7 O17 P3 S1 1+

RESIDUE   SFD     92
CONECT      O2     2 S    HO2
CONECT      C4A    3 N9A  N3A  C5M
CONECT      N10    3 C0F  C9F  C1R
CONECT      C0F    3 N10  N1F  C5F
CONECT      N1F    2 C0F  C2F
CONECT      C2F    3 N1F  O2F  N3F
CONECT      O2F    1 C2F
CONECT      N3F    3 C2F  C4F  H3F
CONECT      C4F    3 N3F  O4F  C5F
CONECT      O4F    1 C4F
CONECT      C5F    4 C0F  C4F  N5F  H5F
CONECT      N5F    3 C5F  C6F  S
CONECT      C6F    3 N5F  C9F  CBF
CONECT      C9F    3 N10  C6F  C1F
CONECT      C1F    3 C9F  C8F  H1F
CONECT      C8F    3 C1F  C3F  C7F
CONECT      C3F    4 C8F H3F1 H3F2 H3F3
CONECT      C7F    3 C8F  CBF  CAF
CONECT      CBF    3 C6F  C7F  HBF
CONECT      CAF    4 C7F HAF1 HAF2 HAF3
CONECT      C1R    4 N10  C2R H1R1 H1R2
CONECT      C2R    4 C1R  O2R  C3R  H2R
CONECT      O2R    2 C2R  H1
CONECT      C3R    4 C2R  O3R  C4R  H3R
CONECT      O3R    2 C3R  H2
CONECT      C4R    4 C3R  O4R  C5R  H4R
CONECT      O4R    2 C4R  H3
CONECT      C5R    4 C4R  O5R H5R1 H5R2
CONECT      O5R    2 C5R  PF
CONECT      PF     4 O5R  OP1  OP2  OP
CONECT      OP1    2 PF   HP1
CONECT      OP2    1 PF
CONECT      OP     2 PF   PA
CONECT      PA     4 OP   OP3  OP4  O0R
CONECT      OP3    2 PA   HP3
CONECT      OP4    1 PA
CONECT      O0R    2 PA   C0R
CONECT      C0R    4 O0R  C9R H0R1 H0R2
CONECT      C9R    4 C0R  O9R  C8R  H9R
CONECT      O9R    2 C9R  C6R
CONECT      C6R    4 O9R  N9A  C7R  H6R
CONECT      N9A    3 C4A  C6R  C8A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N9   C5M
CONECT      N9     3 C6A HN91 HN92
CONECT      C5M    3 C4A  C6A  N7A
CONECT      N7A    2 C5M  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      C7R    4 C6R  O7R  C8R  H7R
CONECT      O7R    2 C7R  H4
CONECT      C8R    4 C9R  C7R  O8R  H8R
CONECT      O8R    2 C8R  H5
CONECT      S      4 O2   N5F  O1   O3
CONECT      O1     1 S
CONECT      O3     1 S
CONECT      HO2    1 O2
CONECT      H3F    1 N3F
CONECT      H5F    1 C5F
CONECT      H1F    1 C1F
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT     H3F3    1 C3F
CONECT      HBF    1 CBF
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     H1R1    1 C1R
CONECT     H1R2    1 C1R
CONECT      H2R    1 C2R
CONECT      H1     1 O2R
CONECT      H3R    1 C3R
CONECT      H2     1 O3R
CONECT      H4R    1 C4R
CONECT      H3     1 O4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
xxCONECT      HP1    1 OP1
xxCONECT      HP3    1 OP3
CONECT     H0R1    1 C0R
CONECT     H0R2    1 C0R
CONECT      H9R    1 C9R
CONECT      H6R    1 C6R
CONECT      H2A    1 C2A
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H8A    1 C8A
CONECT      H7R    1 C7R
CONECT      H4     1 O7R
CONECT      H8R    1 C8R
CONECT      H5     1 O8R
END   
HET    SFD             92
HETSYN     SFD N5-SULFONO FLAVIN-ADENINE DINUCLEOTIDE
HETNAM     SFD (S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-AMI
HETNAM   2 SFD NO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)ME
HETNAM   3 SFD THOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)PHOSPHORYLOXY)-2,
HETNAM   4 SFD 3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,4-DIOXO-2,3,4,4A-T
HETNAM   5 SFD ETRAHYDROBENZO[G]PTERIDINE-5(10H)-SULFONIC ACID
FORMUL      SFD    C27 H35 N9 O18 P2 S1

RESIDUE   SFG     50
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   C5'  HD
CONECT      NE     3 CD  HNE1 HNE2
CONECT      C5'    4 CD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD     1 CD
CONECT     HNE1    1 NE
CONECT     HNE2    1 NE
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    SFG             50
HETNAM     SFG ADENOSYL-ORNITHINE
FORMUL      SFG    C15 H23 N7 O5

RESIDUE   SFM    109
CONECT      C54    4 C53 H541 H542 H543
CONECT      C53    3 C54  O71  C52
CONECT      O71    1 C53
CONECT      C52    4 C53  C51 H521 H522
CONECT      C51    4 C52  C14 H511 H512
CONECT      C14    4 C51  C13  C15  H14
CONECT      C13    3 C14  O70  N12
CONECT      O70    1 C13
CONECT      N12    3 C13  C11  H12
CONECT      C11    4 N12  C55  C10  H11
CONECT      C55    4 C11  C56  C57  H55
CONECT      C56    4 C55 H561 H562 H563
CONECT      C57    4 C55 H571 H572 H573
CONECT      C10    3 C11  N9   O69
CONECT      N9     3 C10  C8   HN9
CONECT      C8     4 N9   C58  C7   H8
CONECT      C58    4 C8   C59 H581 H582
CONECT      C59    3 C58  C64  C60
CONECT      C64    3 C59  C63  H64
CONECT      C63    3 C64  C62  H63
CONECT      C62    3 C63  C61  H62
CONECT      C61    3 C62  O68  C60
CONECT      O68    2 C61  H68
CONECT      C60    3 C59  C61  H60
CONECT      C7     3 C8   O67  N6
CONECT      O67    1 C7
CONECT      N6     3 C7   C5   N65
CONECT      C5     4 N6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   N65  C1   H2
CONECT      N65    3 N6   C2   H65
CONECT      C1     3 C2   O66  O65
CONECT      O66    1 C1
CONECT      O65    2 C1   C23
CONECT      C23    4 O65  C22  C24  H23
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    4 C18  O73  C16  H17
CONECT      O73    2 C17  H73
CONECT      C16    4 C17  C50  C15  H16
CONECT      C50    4 C16 H501 H502 H503
CONECT      C15    4 C14  C16  O72  H15
CONECT      O72    2 C15  H72
CONECT      C24    3 C23  C49  C25
CONECT      C49    4 C24 H491 H492 H493
CONECT      C25    3 C24  C26  H25
CONECT      C26    4 C25  O78 H261 H262
CONECT      O78    2 C26  H78
CONECT      O69    1 C10
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H14    1 C14
CONECT      H12    1 N12
CONECT      H11    1 C11
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H64    1 C64
CONECT      H63    1 C63
CONECT      H62    1 C62
CONECT      H68    1 O68
CONECT      H60    1 C60
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H65    1 N65
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H73    1 O73
CONECT      H16    1 C16
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H15    1 C15
CONECT      H72    1 O72
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H78    1 O78
END   
HET    SFM            109
HETSYN     SFM SANGLIFEHRIN A MACROCYCLE
HETNAM     SFM (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROX
HETNAM   2 SFM Y-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPEN
HETNAM   3 SFM YL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,
HETNAM   4 SFM 25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,
HETNAM   5 SFM 20-TETRAONE
FORMUL      SFM    C39 H56 N4 O10

RESIDUE   SFN      5
CONECT      S      4 O1   O2   O3   HS1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      HS1    1 S
END   
HET    SFN              5
HETNAM     SFN SULFONATE GROUP
FORMUL      SFN    H1 O3 S1 1-

RESIDUE   SFO      7
CONECT      S      4 O1   O2   O3   HS1
CONECT      O1     1 S
CONECT      O2     2 S    HO2
CONECT      O3     2 S    HO3
CONECT      HO3    1 O3
CONECT      HS1    1 S
CONECT      HO2    1 O2
END   
HET    SFO              7
HETNAM     SFO SULFONIC ACID
FORMUL      SFO    H3 O3 S1

RESIDUE   SFP     98
CONECT      C1     3 C2   C2C  H1
CONECT      C2     3 C1   C2A  H2
CONECT      C2A    3 C2   N2B  CA
CONECT      N2B    3 C2A  C2C  H2B
CONECT      C2C    3 C1   N2B  CD
CONECT      CA     3 C2A  C4C  C28
CONECT      C4C    3 CA   C3   N4B
CONECT      C3     3 C4C  C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   N4B  CB
CONECT      N4B    2 C4C  C4A
CONECT      CB     3 C4A  C6C  C20
CONECT      C6C    3 CB   C5   N6B
CONECT      C5     3 C6C  C6   H5
CONECT      C6     3 C5   C6A  H6
CONECT      C6A    3 C6   N6B  CC
CONECT      N6B    3 C6C  C6A  H6B
CONECT      CC     3 C6A  C8C  C12
CONECT      C8C    3 CC   C7   N8B
CONECT      C7     3 C8C  C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   N8B  CD
CONECT      N8B    2 C8C  C8A
CONECT      CD     3 C2C  C8A  C24
CONECT      C9     3 C10  C14  S1
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 CC   C11  C13
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C16  C20  H17
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  S2
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 CB   C15  C19
CONECT      C21    3 C22  C26  S3
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 CD   C23  C25
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C28  C32  H27
CONECT      C28    3 CA   C27  C29
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  S4
CONECT      C32    3 C27  C31  H32
CONECT      S1     4 C9   O2   O3   O4
CONECT      O2     1 S1
CONECT      O3     2 S1   HO3
CONECT      O4     2 S1   HO4
CONECT      S2     4 C17  O5   O6   O7
CONECT      O5     1 S2
CONECT      O6     2 S2   HO6
CONECT      O7     2 S2   HO7
CONECT      S3     4 C21  O8   O9   O10
CONECT      O8     1 S3
CONECT      O9     2 S3   HO9
CONECT      O10    2 S3   H10
CONECT      S4     4 C31  O11  O12  O13
CONECT      O11    2 S4   H11
CONECT      O12    1 S4
CONECT      O13    2 S4   H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2B    1 N2B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6B    1 N6B
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C10
CONECT      H15    1 C11
CONECT      H9     1 C13
CONECT      H14    1 C14
CONECT      H17    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      HO9    1 O9
CONECT      H10    1 O10
CONECT      H11    1 O11
CONECT      H13    1 O13
END   
HET    SFP             98
HETNAM     SFP 5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHIN
HETNAM   2 SFP E
FORMUL      SFP    C44 H34 N4 O12 S4 4-

RESIDUE   SFT    155
CONECT      C42    4 C32 H2'1 H2'2 H2'3
CONECT      C32    4 C42  C22 H2A1 H2A2
CONECT      C22    4 C32  CCA H2B1 H2B2
CONECT      CCA    4 C22  C02 H2C1 H2C2
CONECT      C02    4 CCA  C91 H2D1 H2D2
CONECT      C91    4 C02  C81 H1'1 H1'2
CONECT      C81    4 C91  C71 H1A1 H1A2
CONECT      C71    4 C81  C61 H1B1 H1B2
CONECT      C61    4 C71  C51 H1C1 H1C2
CONECT      C51    4 C61  C41 H1D1 H1D2
CONECT      C41    4 C51  C31 H1E1 H1E2
CONECT      C31    4 C41  C21 H1F1 H1F2
CONECT      C21    4 C31  CBA H1G1 H1G2
CONECT      CBA    4 C21  C01 H1H1 H1H2
CONECT      C01    4 CBA  C9' H1I1 H1I2
CONECT      C9'    4 C01  C8' H9'1 H9'2
CONECT      C8'    4 C9'  C7' H8'1 H8'2
CONECT      C7'    4 C8'  C6' H7'1 H7'2
CONECT      C6'    4 C7'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3' H4'1 H4'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C1'    3 C2'  O1'  N1
CONECT      O1'    1 C1'
CONECT      N1     3 C1'  C2   H1
CONECT      C2     4 N1   C1   C3   H2
CONECT      C1     4 C2   O1   HA1  HB2
CONECT      O1     2 C1   C1B
CONECT      C1B    4 O1   C2B  O5'  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B  HB
CONECT      O5'    2 C1B  C5B
CONECT      C5B    4 O5'  C6B  C4B  H5'
CONECT      C6B    4 C5B  O6' H6A1 H6A2
CONECT      O6'    2 C6B  H6'
CONECT      C4B    4 C5B  O4'  C3B  H4'
CONECT      O4'    2 C4B  HC
CONECT      C3B    4 C2B  C4B  O3'  H3'
CONECT      O3'    2 C3B  S
CONECT      S      4 O3'  O3S  O1S  O2S
CONECT      O3S    1 S
CONECT      O1S    2 S    H1S
CONECT      O2S    1 S
CONECT      C3     4 C2   O2   C4   H3
CONECT      O2     2 C3   HD
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     H2'1    1 C42
CONECT     H2'2    1 C42
CONECT     H2'3    1 C42
CONECT     H2A1    1 C32
CONECT     H2A2    1 C32
CONECT     H2B1    1 C22
CONECT     H2B2    1 C22
CONECT     H2C1    1 CCA
CONECT     H2C2    1 CCA
CONECT     H2D1    1 C02
CONECT     H2D2    1 C02
CONECT     H1'1    1 C91
CONECT     H1'2    1 C91
CONECT     H1A1    1 C81
CONECT     H1A2    1 C81
CONECT     H1B1    1 C71
CONECT     H1B2    1 C71
CONECT     H1C1    1 C61
CONECT     H1C2    1 C61
CONECT     H1D1    1 C51
CONECT     H1D2    1 C51
CONECT     H1E1    1 C41
CONECT     H1E2    1 C41
CONECT     H1F1    1 C31
CONECT     H1F2    1 C31
CONECT     H1G1    1 C21
CONECT     H1G2    1 C21
CONECT     H1H1    1 CBA
CONECT     H1H2    1 CBA
CONECT     H1I1    1 C01
CONECT     H1I2    1 C01
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      HA1    1 C1
CONECT      HB2    1 C1
CONECT      H1'    1 C1B
CONECT      H2B    1 C2B
CONECT      HB     1 O2B
CONECT      H5'    1 C5B
CONECT     H6A1    1 C6B
CONECT     H6A2    1 C6B
CONECT      H6'    1 O6'
CONECT      H4'    1 C4B
CONECT      HC     1 O4'
CONECT      H3'    1 C3B
CONECT      H1S    1 O1S
CONECT      H3     1 C3
CONECT      HD     1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    SFT            155
HETSYN     SFT SULFATIDE
HETNAM     SFT SULFOGALACTOCERAMIDE
FORMUL      SFT    C48 H93 N1 O12 S1

RESIDUE   SG1     30
CONECT      S1     4 C2   N17  O18  O19
CONECT      C2     3 S1   C3   C16
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   N6   C12
CONECT      N6     3 C5   C7   C11
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N6   C10 H111 H112
CONECT      C12    3 C5   N13  C16
CONECT      N13    3 C12  O14  O15
CONECT      O14    1 N13
CONECT      O15    1 N13
CONECT      C16    3 C2   C12 H161
CONECT      N17    3 S1  H171 H172
CONECT      O18    1 S1
CONECT      O19    1 S1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H161    1 C16
CONECT     H171    1 N17
CONECT     H172    1 N17
END   
HET    SG1             30
HETNAM     SG1 3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE
FORMUL      SG1    C10 H11 N3 O5 S1

RESIDUE   SG2     23
CONECT      S1     4 C2   N12  O13  O14
CONECT      C2     3 S1   C3   C11
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   N    C10
CONECT      N      3 C5   C6   S7
CONECT      C6     4 N    H61  H62  H63
CONECT      S7     2 N    C8
CONECT      C8     3 S7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C5   C8   C11
CONECT      C11    3 C2   C10 H111
CONECT      N12    3 S1  H121 H122
CONECT      O13    1 S1
CONECT      O14    1 S1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H111    1 C11
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    SG2             23
HETNAM     SG2 1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE-5-SULFON
HETNAM   2 SG2 IC ACID AMIDE
FORMUL      SG2    C8 H8 N2 O3 S2

RESIDUE   SG3     25
CONECT      O3     2 P    H3
CONECT      P      4 O3   O4   O2   C5
CONECT      O4     2 P    H4
CONECT      O2     1 P
CONECT      C5     3 P    C6  H5C2
CONECT      C6     3 C5   C7  H6C2
CONECT      C7     4 C6   O13  C8   H7
CONECT      O13    2 C7   H13
CONECT      C8     4 C7   C12  F11  C9
CONECT      C12    4 C8  H121 H122 H123
CONECT      F11    1 C8
CONECT      C9     4 C8   O10 H9C1 H9C2
CONECT      O10    2 C9   H10
CONECT      H3     1 O3
CONECT      H4     1 O4
CONECT     H5C2    1 C5
CONECT     H6C2    1 C6
CONECT      H7     1 C7
CONECT      H13    1 O13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 O10
END   
HET    SG3             25
HETNAM     SG3 [(1E,3R,4S)-4-FLUORO-3,5-DIHYDROXY-4-METHYLPENT-1-EN-1-
HETNAM   2 SG3 YL]PHOSPHONIC ACID
FORMUL      SG3    C6 H12 F1 O5 P1

RESIDUE   SGA     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   S
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      S      4 O3   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     HOS3    1 O3S
END   
HET    SGA             28
HETNAM     SGA O3-SULFONYLGALACTOSE
FORMUL      SGA    C6 H12 O9 S1

RESIDUE   SGB     30
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P1
CONECT      O1     1 P1
CONECT      P1     4 OG   O1   C1   O2
CONECT      C1     4 P1  H1C1 H1C2 H1C3
CONECT      O2     2 P1   C2
CONECT      C2     4 O2   C4   C3   H2
CONECT      C4     4 C2  H4C1 H4C2 H4C3
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H2     1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
END   
HET    SGB             30
HETNAM     SGB O-[(S)-METHYL(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE
FORMUL      SGB    C7 H16 N1 O5 P1

RESIDUE   SGC     24
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   H1O
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H2O
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   H3O
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H62  H61
CONECT      O6     2 C6   H6
CONECT      S4     2 C4   H4S
CONECT      H1     1 C1
CONECT      H1O    1 O1
CONECT      H2     1 C2
CONECT      H2O    1 O2
CONECT      H3     1 C3
CONECT      H3O    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H6     1 O6
CONECT      H4S    1 S4
END   
HET    SGC             24
HETNAM     SGC 4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE
FORMUL      SGC    C6 H12 O5 S1

RESIDUE   SGL     15
CONECT      C1     4 S1   C2   H11  H12
CONECT      S1     2 C1   O4
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      O4     2 S1   HO4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    SGL             15
HETNAM     SGL 1-HYDROXY-1-THIO-GLYCEROL
FORMUL      SGL    C3 H8 O3 S1

RESIDUE   SGM     14
CONECT      C1     4 C2   S1   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      S1     2 C1   HS1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      HS1    1 S1
END   
HET    SGM             14
HETNAM     SGM MONOTHIOGLYCEROL
FORMUL      SGM    C3 H8 O2 S1

RESIDUE   SGN     33
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      N      3 C2   S1   HN
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   S2
CONECT      S1     4 N    O1S  O2S  O3S
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O3S    2 S1  HOS3
CONECT      S2     4 O6   O4S  O5S  O6S
CONECT      O4S    1 S2
CONECT      O5S    1 S2
CONECT      O6S    2 S2  HOS6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN     1 N
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     HOS3    1 O3S
CONECT     HOS6    1 O6S
END   
HET    SGN             33
HETNAM     SGN N,O6-DISULFO-GLUCOSAMINE
FORMUL      SGN    C6 H13 N1 O11 S2

RESIDUE   SGP     35
CONECT      P      4 S1P  O1P  O3'  O2'
CONECT      S1P    1 P
CONECT      O1P    2 P   HOP1
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 P    C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP1    1 O1P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    SGP             35
HETNAM     SGP GUANOSINE-2',3'-CYCLOPHOSPHOROTHIOATE
FORMUL      SGP    C10 H12 N5 O6 P1 S1

RESIDUE   SGR     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   H1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P1
CONECT      N4     3 P1  H4N1 H4N2
CONECT      P1     4 OG   N4   O5   O2
CONECT      O5     1 P1
CONECT      O2     2 P1   C3
CONECT      C3     4 O2  H3C1 H3C2 H3C3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      HXT    1 OXT
CONECT      H1     1 CA
CONECT      H2     1 N
END   
HET    SGR             23
HETNAM     SGR O-[(R)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE
FORMUL      SGR    C4 H11 N2 O5 P1

RESIDUE   SGS     49
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   O1   C2   H18
CONECT      O1     2 C1   C13
CONECT      C13    3 O1   O32  C21
CONECT      O32    1 C13
CONECT      C21    3 C13  C25  H1
CONECT      C25    3 C21  C26  H2
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H3
CONECT      C28    3 C27  O5A  C29
CONECT      O5A    2 C28  C7
CONECT      C7     4 O5A  H7   H6   H5
CONECT      C29    3 C28  O35  C30
CONECT      O35    2 C29  H9
CONECT      C30    3 C29  O37  C31
CONECT      O37    2 C30  C38
CONECT      C38    4 O37  H10  H11  H12
CONECT      C31    3 C26  C30  H4
CONECT      C2     4 C1   O13  C3   H17
CONECT      O13    2 C2   H22
CONECT      C3     4 C2   O3   C4   H16
CONECT      O3     2 C3   H20
CONECT      C4     4 C3   O4   C5   H15
CONECT      O4     2 C4   H19
CONECT      C5     4 O5   C4   C6   H31
CONECT      C6     4 C5   O6   H32  H33
CONECT      O6     2 C6   H34
CONECT      H18    1 C1
CONECT      H1     1 C21
CONECT      H2     1 C25
CONECT      H3     1 C27
CONECT      H7     1 C7
CONECT      H6     1 C7
CONECT      H5     1 C7
CONECT      H9     1 O35
CONECT      H10    1 C38
CONECT      H11    1 C38
CONECT      H12    1 C38
CONECT      H4     1 C31
CONECT      H17    1 C2
CONECT      H22    1 O13
CONECT      H16    1 C3
CONECT      H20    1 O3
CONECT      H15    1 C4
CONECT      H19    1 O4
CONECT      H31    1 C5
CONECT      H32    1 C6
CONECT      H33    1 C6
CONECT      H34    1 O6
END   
HET    SGS             49
HETSYN     SGS 1-O-SINAPOYL-BETA-D-GLUCOSE
HETNAM     SGS (E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYD
HETNAM   2 SGS ROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-DIMETHOXYPHE
HETNAM   3 SGS NYL)ACRYLATE
FORMUL      SGS    C17 H22 O10

RESIDUE   SGX     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   H1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HA1  HB2
CONECT      OG     2 CB   P2
CONECT      O1     1 P2
CONECT      P2     4 OG   O1   N3   O2
CONECT      N3     3 P2  H3N1 H3N2
CONECT      O2     2 P2   C1
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      OXT    2 C    HA
CONECT      H      1 N
CONECT      HA1    1 CB
CONECT      HB2    1 CB
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      HA     1 OXT
CONECT      H1     1 CA
CONECT      H2     1 N
END   
HET    SGX             23
HETNAM     SGX O-[(S)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE
FORMUL      SGX    C4 H11 N2 O5 P1

RESIDUE   SH1     67
CONECT      C1     4 C2   S1  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C8   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C6   C7   H8
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C9   H1
CONECT      C9     4 N1   C10  C11  H9
CONECT      C10    4 C9   O3  H101 H102
CONECT      O3     2 C10  H3
CONECT      C11    3 C9   O4   N2
CONECT      O4     1 C11
CONECT      N2     3 C11  C12  H2
CONECT      C12    4 N2   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  O5   N3
CONECT      O5     1 C14
CONECT      N3     3 C14  C15  HA
CONECT      C15    4 N3   C16  C20  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N4  H181 H182
CONECT      N4     2 C18  C19
CONECT      C19    3 N4   N5   N6
CONECT      N5     3 C19 H5N1 H5N2
CONECT      N6     3 C19 H6N1 H6N2
CONECT      C20    4 C15  O6  H201 H202
CONECT      O6     2 C20  HB
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H3     1 O3
CONECT      H2     1 N2
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HA     1 N3
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HB     1 O6
END   
HET    SH1             67
HETNAM     SH1 N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4-[(DIAMINO
HETNAM   2 SH1 METHYLENE)AMINO]-1-(HYDROXYMETHYL)BUTYL]-L-ALANINAMIDE
FORMUL      SH1    C20 H34 N6 O6 S1

RESIDUE   SH4     42
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   O3   C9
CONECT      O2     1 P1
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   C8   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C1   H81  H82  H83
CONECT      C9     4 P1   C10  H91  H92
CONECT      C10    3 C9   C11  C17
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N1   C16
CONECT      N1     3 C13  C14  HN1
CONECT      C14    3 N1   O4   C15
CONECT      O4     1 C14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C10  C16  H17
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    SH4             42
HETSYN     SH4 (1S)-1PHENYLETHYL [4-(ACETYLAMINO) BENZYL] PHOSPHATE
HETNAM     SH4 (1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE
FORMUL      SH4    C17 H19 N1 O4 P1 1-

RESIDUE   SHA     18
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O6
CONECT      O6     2 C6   HO6
CONECT      C7     3 C1   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   O9   HN8
CONECT      O9     2 N8   HO9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      HN8    1 N8
CONECT      HO9    1 O9
END   
HET    SHA             18
HETNAM     SHA SALICYLHYDROXAMIC ACID
FORMUL      SHA    C7 H7 N1 O3

RESIDUE   SHC     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1
CONECT      C1     4 SG   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HXT    1 OXT
END   
HET    SHC             32
HETNAM     SHC S-HEXYLCYSTEINE
FORMUL      SHC    C9 H19 N1 O2 S1

RESIDUE   SHF     16
CONECT      C4     3 C5   C3   O4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O1   OH1
CONECT      O4     1 C4
CONECT      O1     1 C1
CONECT      OH1    2 C1   HO1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 OH1
END   
HET    SHF             16
HETNAM     SHF LAEVULINIC ACID
FORMUL      SHF    C5 H8 O3

RESIDUE   SHH     39
CONECT      O1     2 N1   HO1
CONECT      O2     1 C1
CONECT      N1     3 O1   C1   HN1
CONECT      C1     3 O2   N1   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   O3   N2
CONECT      O3     1 C8
CONECT      N2     3 C8   C9   HN2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C9   C13 H141
CONECT      HO1    1 O1
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
END   
HET    SHH             39
HETSYN     SHH SAHA
HETNAM     SHH OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE
FORMUL      SHH    C14 H20 N2 O3

RESIDUE   SHI     20
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C5     3 O1   C4   HC5
CONECT      C4     3 C5   C3   C41
CONECT      C3     3 N2   C4   O31
CONECT      O31    2 C3   H31
CONECT      C41    4 C4   C42 H411 H412
CONECT      C42    4 C41  N1   C43 HC42
CONECT      N1     3 C42 HN11 HN12
CONECT      C43    3 C42  O41  O42
CONECT      O41    1 C43
CONECT      O42    2 C43 HO42
CONECT      HC5    1 C5
CONECT      H31    1 O31
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     HC42    1 C42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
xxCONECT     HO42    1 O42
END   
HET    SHI             20
HETSYN     SHI (S)-DES-ME-AMPA
HETNAM     SHI (S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID
FORMUL      SHI    C6 H8 N2 O4

RESIDUE   SHM     35
CONECT      C1     4 C2   N5   C8   H11
CONECT      C2     4 C1   N3   C6   H12
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N5   O17
CONECT      N5     3 C1   C4   HN5
CONECT      C6     4 C2   S7   C9   H6
CONECT      S7     2 C6   C8
CONECT      C8     4 C1   S7   H81  H82
CONECT      C9     4 C6   C10 H11A  H21
CONECT      C10    4 C9   C11 H12A  H22
CONECT      C11    4 C10  C12  H13  H23
CONECT      C12    4 C11  C13  H14  H24
CONECT      C13    4 C12  C14  H15  H25
CONECT      C14    3 C13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  H16
CONECT      O17    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H11A    1 C9
CONECT      H21    1 C9
CONECT     H12A    1 C10
CONECT      H22    1 C10
CONECT      H13    1 C11
CONECT      H23    1 C11
CONECT      H14    1 C12
CONECT      H24    1 C12
CONECT      H15    1 C13
CONECT      H25    1 C13
xxCONECT      H16    1 O16
END   
HET    SHM             35
HETSYN     SHM 6-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-HEXANOIC
HETSYN   2 SHM  ACID
HETNAM     SHM HOMOBIOTIN
FORMUL      SHM    C11 H18 N2 O3 S1

RESIDUE   SHO     18
CONECT      CA     4 CB   C   HAC1 HAC2
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   OE1 HDC1 HDC2
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H
CONECT      OE1    2 CD   HE1
CONECT      OXT    1 C
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT      H      1 O
CONECT      HE1    1 OE1
END   
HET    SHO             18
HETSYN     SHO 5-HYDROXYPENTANOIC ACID
HETNAM     SHO 5-HYDROXYLAEVULINIC ACID
FORMUL      SHO    C5 H10 O3

RESIDUE   SHP     63
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    C1B  HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1B    3 CA   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  O4B  C5B
CONECT      O4B    2 C4B  C1
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6'
CONECT      C1     4 O4B  C2   O5   H1
CONECT      C2     4 C1   C3   O1   HC2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C2   C1'
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O1   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6'    1 C6B
CONECT      H1     1 C1
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    SHP             63
HETNAM     SHP (4-HYDROXYMALTOSEPHENYL)GLYCINE
FORMUL      SHP    C20 H29 N1 O13

RESIDUE   SHR     39
CONECT      N1     3 C10  H12  H11
CONECT      C10    4 N1   C9   C11  H10
CONECT      C9     4 C10  C8   H92  H91
CONECT      C8     4 C9   C7   H82  H81
CONECT      C7     4 C8   C6   H72  H71
CONECT      C6     4 C7   N    H62  H61
CONECT      N      3 C6   C4   H
CONECT      C11    3 C10  O5   O6
CONECT      O5     2 C11  HO5
CONECT      O6     1 C11
CONECT      C4     4 N    C3   C5   H4
CONECT      C3     4 C4   C2   H32  H31
CONECT      C2     4 C3   C1   H22  H21
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C5     3 C4   O3   O4
CONECT      O3     2 C5   HO3
CONECT      O4     1 C5
CONECT      H12    1 N1
CONECT      H11    1 N1
CONECT      H10    1 C10
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H      1 N
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
END   
HET    SHR             39
HETNAM     SHR N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID
FORMUL      SHR    C11 H20 N2 O6

RESIDUE   SHT     52
CONECT      S1     2 CC   SK
CONECT      OS3    1 SG2
CONECT      SG2    4 OS3  OS1  OS2  CD
CONECT      OS1    1 SG2
CONECT      OS2    2 SG2 HO2S
CONECT      CD     4 SG2  CC  HCD1 HCD2
CONECT      CC     4 S1   CD  HCC1 HCC2
CONECT      SK     2 S1   CK6
CONECT      CK6    4 SK   CK5 HK61 HK62
CONECT      CK5    4 CK6  CK4 HK51 HK52
CONECT      CK4    4 CK5  CK3 HK41 HK42
CONECT      CK3    4 CK4  CK2 HK31 HK32
CONECT      CK2    3 CK3  CK1 HC2K
CONECT      CK1    3 CK2  CK  HC1K
CONECT      CK     3 CK1  OK   N
CONECT      OK     1 CK
CONECT      N      3 CK   CA   HN
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      CB     4 CA   CG2  O3'  HCB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      O3'    2 CB   P
CONECT      P      4 O3'  O1P  O2P  O8P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O8P    2 P   HOP8
CONECT     HO2S    1 OS2
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HK61    1 CK6
CONECT     HK62    1 CK6
CONECT     HK51    1 CK5
CONECT     HK52    1 CK5
CONECT     HK41    1 CK4
CONECT     HK42    1 CK4
CONECT     HK31    1 CK3
CONECT     HK32    1 CK3
CONECT     HC2K    1 CK2
CONECT     HC1K    1 CK1
CONECT      HN     1 N
CONECT      HCA    1 CA
CONECT      HO     1 O
CONECT      HCB    1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP8    1 O8P
END   
HET    SHT             52
HETNAM     SHT O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOY
HETNAM   2 SHT L}-L-THREONINE
FORMUL      SHT    C13 H24 N1 O10 P1 S3

RESIDUE   SHU     21
CONECT      C4     3 C5   C3   O4L
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     4 C6   HC1  HC2  HC3
CONECT      C3     4 C4   C2  HC31 HC32
CONECT      C2     4 C3   C1  HC21 HC22
CONECT      C1     3 C2   O1   OH1
CONECT      O1     1 C1
CONECT      OH1    2 C1   HH1
CONECT      O4L    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HC1    1 C7
CONECT      HC2    1 C7
CONECT      HC3    1 C7
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HH1    1 OH1
END   
HET    SHU             21
HETSYN     SHU SUCCINYLACETONE
HETNAM     SHU 4,6-DIOXOHEPTANOIC ACID
FORMUL      SHU    C7 H10 O4

RESIDUE   SHV     23
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    SHV             23
HETNAM     SHV HEPTANOIC ACID
FORMUL      SHV    C7 H14 O2

RESIDUE   SHY     57
CONECT      N1     2 C3   H1N
CONECT      C3     3 N1   N2   C4
CONECT      N2     3 C3  H2N1 H2N2
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C10    4 C7   N11  C22  H10
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14  O20  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N11  C14  C16  H15
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    3 C16  N19  O24
CONECT      N19    3 C17  C20  C23
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C10  C16  C20  H22
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  O29  C26
CONECT      O29    2 C30  C28
CONECT      C28    4 O29  O27 H281 H282
CONECT      O20    2 C13  H20
CONECT      O27    2 C28  C26
CONECT      C26    3 C30  O27  C25
CONECT      C25    3 C24  C26  H25
CONECT      O24    1 C17
CONECT      H1N    1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H20    1 O20
CONECT      H25    1 C25
END   
HET    SHY             57
HETNAM     SHY 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7
HETNAM   2 SHY -HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-Y
HETNAM   3 SHY L]BENZENECARBOXIMIDAMIDE
FORMUL      SHY    C24 H24 N4 O5

RESIDUE   SI2     40
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    SI2             40
HETNAM     SI2 O-SIALIC ACID (CHAIR CONFORMATION)
FORMUL      SI2    C11 H19 N1 O9

RESIDUE   SIA     40
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    SIA             40
HETNAM     SIA O-SIALIC ACID
FORMUL      SIA    C11 H19 N1 O9

RESIDUE   SIB     45
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   C5'
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO
CONECT      O      1 C
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HO     1 OXT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HC2    1 C2
END   
HET    SIB             45
HETNAM     SIB (2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO-
HETNAM   2 SIB 1,6-DIHYDRO-9H-PURIN-9-YL)TETRAHYDROFURAN-2-YL]METHYL}T
HETNAM   3 SIB HIO)BUTANOIC ACID
FORMUL      SIB    C14 H19 N5 O6 S1

RESIDUE   SIE     68
CONECT      CS1    3 CS2  CS6  CI2
CONECT      CS2    3 CS1  CS3  HS2
CONECT      CS3    3 CS2  CS4  HS3
CONECT      CS4    3 CS3  CS5  OS7
CONECT      CS5    3 CS4  CS6  HS5
CONECT      CS6    3 CS1  CS5  HS6
CONECT      OS7    2 CS4  SS7
CONECT      SS7    4 OS7  OS8  OS9  NS0
CONECT      OS8    1 SS7
CONECT      OS9    1 SS7
CONECT      NS0    3 SS7 HS01 HS02
CONECT      NI1    3 CI2  CI8  CP1
CONECT      CI2    3 CS1  NI1  CI3
CONECT      CI3    3 CI2  CI9  HI3
CONECT      CI4    3 CI5  CI9  HI4
CONECT      CI5    3 CI4  CI6  HI5
CONECT      CI6    3 CI5  CI7  O29
CONECT      CI7    3 CI6  CI8  HI7
CONECT      CI8    3 NI1  CI7  CI9
CONECT      CI9    3 CI3  CI4  CI8
CONECT      CP1    4 NI1  CP2 HP11 HP12
CONECT      CP2    4 CP1  CP3 HP21 HP22
CONECT      CP3    4 CP2  CP4 HP31 HP32
CONECT      CP4    4 CP3  CP5 HP41 HP42
CONECT      CP5    4 CP4  CP6 HP51 HP52
CONECT      CP6    4 CP5  CP7 HP61 HP62
CONECT      CP7    4 CP6  CP8 HP71 HP72
CONECT      CP8    4 CP7  CP9 HP81 HP82
CONECT      CP9    4 CP8  CP0 HP91 HP92
CONECT      CP0    4 CP9 HP01 HP02 HP03
CONECT      O27    1 S27
CONECT      S27    4 O27  O28  O29  N20
CONECT      O28    1 S27
CONECT      O29    2 CI6  S27
CONECT      N20    3 S27 H201 H202
CONECT      HS2    1 CS2
CONECT      HS3    1 CS3
CONECT      HS5    1 CS5
CONECT      HS6    1 CS6
CONECT     HS01    1 NS0
CONECT     HS02    1 NS0
CONECT      HI3    1 CI3
CONECT      HI4    1 CI4
CONECT      HI5    1 CI5
CONECT      HI7    1 CI7
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP01    1 CP0
CONECT     HP02    1 CP0
CONECT     HP03    1 CP0
CONECT     H201    1 N20
CONECT     H202    1 N20
END   
HET    SIE             68
HETNAM     SIE SULFAMIC ACID 1-DECYL-2-(4-SULFAMOYLOXYPHENYL)-1H-INDOL
HETNAM   2 SIE -6-YL ESTER
FORMUL      SIE    C24 H33 N3 O6 S2

RESIDUE   SIF     26
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   SI   C4   H3
CONECT      SI     4 C3   C5   C6   C7
CONECT      C4     3 C3   O3   O4
CONECT      O3     1 C4
CONECT      O4     2 C4   HO4
CONECT      C5     4 SI   H51  H52  H53
CONECT      C6     4 SI   H61  H62  H63
CONECT      C7     4 SI   H71  H72  H73
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    SIF             26
HETNAM     SIF 3-TRIMETHYLSILYLSUCCINIC ACID
FORMUL      SIF    C7 H14 O4 Si1

RESIDUE   SIG     77
CONECT      C1     3 C2   C6   O13
CONECT      C2     3 C1   C3   O12
CONECT      C3     3 C2   C4   O7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   O14
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C3   C8
CONECT      C8     3 O7   C9   C20
CONECT      C9     3 C8   C10  C33
CONECT      C10    3 C4   C9   O15
CONECT      O12    2 C2   HO2
CONECT      O13    2 C1   C26
CONECT      O14    2 C5   C16
CONECT      O15    1 C10
CONECT      C16    4 O14 H161 H162 H163
CONECT      C20    4 C8   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C27  H22
CONECT      C23    4 C22  C24  C28  H23
CONECT      C24    4 C23  C25  C35  H24
CONECT      C25    4 C24  C29  C34  H25
CONECT      C26    4 O13 H261 H262 H263
CONECT      C27    4 C22 H271 H272 H273
CONECT      C28    4 C23 H281 H282 H283
CONECT      C29    3 C25  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C36  H32
CONECT      C33    4 C9  H331 H332 H333
CONECT      C34    4 C25 H341 H342 H343
CONECT      C35    4 C24 H351 H352 H353
CONECT      C36    3 C32  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    4 C37 H381 H382 H383
CONECT      C39    4 C36 H391 H392 H393
CONECT      H6     1 C6
CONECT      HO2    1 O12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    SIG             77
HETNAM     SIG STIGMATELLIN
FORMUL      SIG    C30 H42 O5

RESIDUE   SIH     65
CONECT      C1     4 C2   C10 H11A  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   O11  C12  H11
CONECT      O11    2 C11  CH1
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  O20  C21
CONECT      O20    1 C20
CONECT      C21    4 C20 H211 H212 H213
CONECT      CH1    3 O11  OH1  CH2
CONECT      OH1    1 CH1
CONECT      CH2    4 CH1  CH3 HH21 HH22
CONECT      CH3    4 CH2  CH4 HH31 HH32
CONECT      CH4    3 CH3  OH4  OH5
CONECT      OH4    1 CH4
CONECT      OH5    2 CH4 HOH5
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
xxCONECT     HOH5    1 OH5
END   
HET    SIH             65
HETNAM     SIH PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE
FORMUL      SIH    C25 H34 O6

RESIDUE   SIL     41
CONECT      C1     3 C2   H11  H12
CONECT      C2     3 C1   C5   H2
CONECT      C5     4 C2   C7   H51  H52
CONECT      C7     4 C5   C10  H71  H72
CONECT      C10    4 C7   C13 H101 H102
CONECT      C13    4 C10  P16 H131 H132
CONECT      P16    4 C13  O20  O21  O1
CONECT      O20    1 P16
CONECT      O21    2 P16  C23
CONECT      C23    4 O21  C24 H231 H232
CONECT      C24    4 C23  C27  O28  H24
CONECT      C27    4 C24  O31 H271 H272
CONECT      O28    2 C24  C30
CONECT      C30    4 O28  O31  C34  C38
CONECT      O31    2 C27  C30
CONECT      C34    4 C30 H341 H342 H343
CONECT      C38    4 C30 H381 H382 H383
CONECT      O1     2 P16  HO1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
xxCONECT      HO1    1 O1
END   
HET    SIL             41
HETSYN     SIL O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSP
HETSYN   2 SIL HONATE, O-[(S)-IPG] 6-HEXENYL PHOSPHONATE
HETNAM     SIL [(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HE
HETNAM   2 SIL X-5-ENYLPHOSPHONATE
FORMUL      SIL    C12 H23 O5 P1

RESIDUE   SIM     71
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1B
CONECT      O3     2 C3   HO3
CONECT      O5     2 C5   HO5
CONECT      O14    2 C14  C18
CONECT      O18    1 C18
CONECT      C1     3 O1A  O1B  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C13  H8
CONECT      C9     4 C8   C10  C9A  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    4 C17  C15  C24  H16
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 O14  C15  C13  H14
CONECT      C13    4 C8   C12  C14  H13
CONECT      C9A    4 C9  H9A1 H9A2 H9A3
CONECT      C18    3 O14  O18  C19
CONECT      C19    4 C18  C20  C22  C23
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C19 H221 H222 H223
CONECT      C23    4 C19 H231 H232 H233
CONECT      C24    4 C16 H241 H242 H243
CONECT      H1B    1 O1B
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT     H9A3    1 C9A
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    SIM             71
HETSYN     SIM DIMETHYL-COMPACTIN
HETNAM     SIM SIMVASTATIN
FORMUL      SIM    C25 H40 O6

RESIDUE   SIN     14
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O3   O4
CONECT      O3     1 C4
CONECT      O4     2 C4   HO4
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO4    1 O4
END   
HET    SIN             14
HETNAM     SIN SUCCINIC ACID
FORMUL      SIN    C4 H6 O4

RESIDUE   SK2     50
CONECT      O6     2 S1   HO6
CONECT      S1     4 O6   O4   O5   N3
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      N3     3 S1   C15  HN3
CONECT      C15    3 N3   C16  C14
CONECT      C16    3 C15  C1   H16
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C2
CONECT      C12    4 C13  N2  H121 H122
CONECT      N2     3 C12  C4   C7
CONECT      C4     4 N2   C5   C3   H4
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C6   HN1
CONECT      C6     4 N1   H61  H62  H63
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 C13  C3   C1
CONECT      C1     3 C16  C2   H1
CONECT      C7     3 N2   O3   O2
CONECT      O3     1 C7
CONECT      O2     2 C7   C8
CONECT      C8     4 O2   C11  H81  H82
CONECT      C11    3 C8   C19  C18
CONECT      C19    3 C11  C9   H19
CONECT      C9     3 C19  C17  H9
CONECT      C18    3 C11  C10  H18
CONECT      C10    3 C18  C17  H10
CONECT      C17    3 C9   C10  H17
CONECT      HO6    1 O6
CONECT      HN3    1 N3
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H19    1 C19
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT      H10    1 C10
CONECT      H17    1 C17
END   
HET    SK2             50
HETNAM     SK2 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI
HETNAM   2 SK2 NOLINE-2-CARBOXYLIC ACID BENZYL ESTER
FORMUL      SK2    C19 H21 N3 O6 S1

RESIDUE   SK3     34
CONECT      C5     4 N5   C4   C1   H5
CONECT      N5     3 C5   C6   HN5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C5   C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    SK3             34
HETNAM     SK3 (1R,2R,3S,4S,5R)-5-(BENZYLAMINO)CYCLOPENTANE-1,2,3,4-TE
HETNAM   2 SK3 TROL
FORMUL      SK3    C12 H17 N1 O4

RESIDUE   SKA     21
CONECT      CL4    1 C4
CONECT      C4     3 CL4  C5   C3
CONECT      C5     3 C4   C11  C6
CONECT      C11    4 C5   N10 H111 H112
CONECT      N10    3 C11  C9   H10
CONECT      C9     4 N10  C8   H91  H92
CONECT      C8     4 C9   C6   H81  H82
CONECT      C6     3 C5   C8   C1
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   CL3
CONECT      CL3    1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 N10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    SKA             21
HETSYN     SKA SK&F 64139
HETNAM     SKA 7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE
FORMUL      SKA    C9 H9 Cl2 N1

RESIDUE   SKD     37
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O6   O7
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C2   C7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO4    1 O4
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    SKD             37
HETSYN     SKD 2,7-ANHYDRO-NEU5AC
HETNAM     SKD 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIO
HETNAM   2 SKD XA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID
FORMUL      SKD    C11 H17 N1 O8

RESIDUE   SKF     26
CONECT      C4     3 C5   C9   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C7   S
CONECT      C7     3 C6   C8   HC7
CONECT      S      4 C6   O1   O2   N
CONECT      C8     3 C7   C9   C1
CONECT      C9     3 C4   C8   C3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 S    H1N  H2N
CONECT      C1     4 C8   N1  HC11 HC12
CONECT      C2     4 C3   N1  HC21 HC22
CONECT      C3     4 C9   C2  HC31 HC32
CONECT      N1     3 C1   C2   HN1
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC7    1 C7
CONECT      H1N    1 N
CONECT      H2N    1 N
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HN1    1 N1
END   
HET    SKF             26
HETNAM     SKF 1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE
FORMUL      SKF    C9 H12 N2 O2 S1

RESIDUE   SKM     22
CONECT      O12    2 C8   H12
CONECT      C8     4 O12  C6   C9   H8
CONECT      C6     4 C8   O7   C5   H6
CONECT      O7     2 C6   HO7
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   C1   C10
CONECT      C1     3 C4   O2   O3
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      C10    3 C4   C9   H10
CONECT      C9     4 C8   C10  O11  H9
CONECT      O11    2 C9   H11
CONECT      H12    1 O12
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H11    1 O11
END   
HET    SKM             22
HETSYN     SKM SHIKIMATE
HETNAM     SKM (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC 
HETNAM   2 SKM ACID
FORMUL      SKM    C7 H10 O5

RESIDUE   SKP     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   O4   O5
CONECT      O1     2 C3   P1
CONECT      O2     2 C4   HO2
CONECT      O3     2 C5   C8
CONECT      O4     2 C7   HO4
CONECT      O5     1 C7
CONECT      P1     4 O1   O6   O7   O8
CONECT      O6     1 P1
CONECT      O7     2 P1   HO7
CONECT      O8     2 P1   HO8
CONECT      C8     4 O3   C9   C10  O14
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C8   O9   O10
CONECT      O9     1 C10
CONECT      O10    2 C10  H10
CONECT      P2     4 O11  O12  O13  O14
CONECT      O11    1 P2
CONECT      O12    2 P2   H12
CONECT      O13    2 P2   H13
CONECT      O14    2 C8   P2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
xxCONECT      H10    1 O10
xxCONECT      H12    1 O12
xxCONECT      H13    1 O13
END   
HET    SKP             42
HETSYN     SKP 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-PHOSPH
HETSYN   2 SKP ATE
HETNAM     SKP 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-PHOSPH
HETNAM   2 SKP ONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID
FORMUL      SKP    C10 H16 O14 P2

RESIDUE   SL1     76
CONECT      N1     3 C1   S    H1
CONECT      C1     4 N1   C2   N4   HA
CONECT      C2     3 C1   O1   N2
CONECT      O1     1 C2
CONECT      N2     3 C2   C3   C7
CONECT      C3     4 N2   C4  H3C1 H3C2
CONECT      C4     3 C3   O3   N3
CONECT      O3     1 C4
CONECT      N3     3 C4   C5   H3
CONECT      C5     4 N3   C6   C20  H5
CONECT      C6     3 C5   O2   H6
CONECT      O2     1 C6
CONECT      C7     3 N2   C9   C19
CONECT      C9     3 C7   C8   C16
CONECT      C8     3 C9   N4   C10
CONECT      N4     2 C1   C8
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C9   C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C7   C18  H19
CONECT      C20    4 C5   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N5  H221 H222
CONECT      N5     3 C22  C23  HB
CONECT      C23    3 N5   N6   N7
CONECT      N6     3 C23 H6N1 H6N2
CONECT      N7     2 C23  H7
CONECT      S      4 N1   O4   O5   C24
CONECT      O4     1 S
CONECT      O5     1 S
CONECT      C24    4 S    C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H1     1 N1
CONECT      HA     1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HB     1 N5
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H7     1 N7
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    SL1             76
HETNAM     SL1 N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-2-
HETNAM   2 SL1 {(3R)-3-[(BENZYLSULFONYL)AMINO]-2-OXO-5-PHENYL-2,3-DIHY
HETNAM   3 SL1 DRO-1H-1,4-BENZODIAZEPIN-1-YL}ACETAMIDE
FORMUL      SL1    C30 H33 N7 O5 S1

RESIDUE   SL2     66
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   HO2
CONECT      O3A    2 PB   PA
CONECT      O3B    2 PB   HO3
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO1
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H51' H52'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  H3' H22'
CONECT      C2'    4 C3'  C1'  O3' H21'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   N6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      N6     3 C6   H61  H62
CONECT      O3'    2 C2'  C1
CONECT      C1     3 O3'  OC   CA
CONECT      OC     1 C1
CONECT      CA     3 C1   CB   CE
CONECT      CB     3 CA   CC   HCB
CONECT      CC     4 CB   CC1  CC2  ND
CONECT      CC1    4 CC  H1CC H2CC H3CC
CONECT      CC2    4 CC  H4CC H5CC H6CC
CONECT      ND     3 CC   OR   CE
CONECT      OR     2 ND   HOR
CONECT      CE     4 CA   ND   CE1  CE2
CONECT      CE1    4 CE  H1CE H2CE H3CE
CONECT      CE2    4 CE  H4CE H5CE H6CE
CONECT     H51'    1 C5'
CONECT     H52'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H22'    1 C3'
CONECT     H21'    1 C2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      HCB    1 CB
CONECT     H1CC    1 CC1
CONECT     H2CC    1 CC1
CONECT     H3CC    1 CC1
CONECT     H4CC    1 CC2
CONECT     H5CC    1 CC2
CONECT     H6CC    1 CC2
CONECT      HOR    1 OR
CONECT     H1CE    1 CE1
CONECT     H2CE    1 CE1
CONECT     H3CE    1 CE1
CONECT     H4CE    1 CE2
CONECT     H5CE    1 CE2
CONECT     H6CE    1 CE2
xxCONECT      HO1    1 O2A
xxCONECT      HO2    1 O2B
xxCONECT      HO3    1 O3B
END   
HET    SL2             66
HETNAM     SL2 3'-DEOXY-2'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL
HETNAM   2 SL2 ) ADENOSINE 5'-DIPHOSPHATE
FORMUL      SL2    C19 H28 N6 O11 P2

RESIDUE   SL3     66
CONECT      N6     3 C6   H61  H62
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H21' H22'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H51' H52'
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O2A  O1A  O3A
CONECT      O2A    1 PA
CONECT      O1A    2 PA   HO3
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O3B
CONECT      O2B    1 PB
CONECT      O1B    2 PB   HO1
CONECT      O3B    2 PB   HO2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  C1
CONECT      C1     3 O3'  OC   CA
CONECT      OC     1 C1
CONECT      CA     3 C1   CB   CE
CONECT      CB     3 CA   CC   HCB
CONECT      CC     4 CB   CC1  CC2  ND
CONECT      CC1    4 CC  H1CC H2CC H3CC
CONECT      CC2    4 CC  H4CC H5CC H6CC
CONECT      ND     3 CC   OR   CE
CONECT      OR     2 ND   HOR
CONECT      CE     4 CA   ND   CE2  CE1
CONECT      CE2    4 CE  H4CE H5CE H6CE
CONECT      CE1    4 CE  H1CE H2CE H3CE
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H21'    1 C2'
CONECT     H22'    1 C2'
CONECT      H4'    1 C4'
CONECT     H51'    1 C5'
CONECT     H52'    1 C5'
CONECT      H3'    1 C3'
CONECT      HCB    1 CB
CONECT     H1CC    1 CC1
CONECT     H2CC    1 CC1
CONECT     H3CC    1 CC1
CONECT     H4CC    1 CC2
CONECT     H5CC    1 CC2
CONECT     H6CC    1 CC2
CONECT      HOR    1 OR
CONECT     H4CE    1 CE2
CONECT     H5CE    1 CE2
CONECT     H6CE    1 CE2
CONECT     H1CE    1 CE1
CONECT     H2CE    1 CE1
CONECT     H3CE    1 CE1
xxCONECT      HO1    1 O1B
xxCONECT      HO2    1 O3B
xxCONECT      HO3    1 O1A
END   
HET    SL3             66
HETNAM     SL3 2'-DEOXY-3'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL
HETNAM   2 SL3 ) ADENOSINE 5'-DIPHOSPHATE
FORMUL      SL3    C19 H28 N6 O11 P2

RESIDUE   SLB     40
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    SLB             40
HETSYN     SLB BETA-SIALIC ACID
HETNAM     SLB 5-N-ACETYL-BETA-D-NEURAMINIC ACID
FORMUL      SLB    C11 H19 N1 O9

RESIDUE   SLE     24
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   CH   C3   H2
CONECT      CH     4 C2   S    HH1  HH2
CONECT      S      2 CH   HS
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   CM   C5   H4
CONECT      CM     4 C4   HM1  HM2  HM3
CONECT      C5     4 C4   H51  H52  H53
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HS     1 S
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    SLE             24
HETNAM     SLE 2-(THIOMETHYLENE)-4-METHYLPENTANOIC ACID
FORMUL      SLE    C7 H14 O2 S1

RESIDUE   SLF    136
CONECT      C35    4 C34 H351 H352 H353
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    3 C19  O2   N
CONECT      O2     1 C18
CONECT      N      3 C18  C1   HN
CONECT      C1     4 N    C    C2   H1
CONECT      C      4 C1   O    H1A  H2A
CONECT      O      2 C    C36
CONECT      C36    4 O    O8   C37  H36
CONECT      O8     2 C36  C40
CONECT      C40    4 O8   C41  C39  H40
CONECT      C41    4 C40  O9  H411 H412
CONECT      O9     2 C41  HO9
CONECT      C39    4 C40  O7   C38  H39
CONECT      O7     2 C39  HO7
CONECT      C38    4 C39  O5   C37  H38
CONECT      O5     2 C38  S
CONECT      S      4 O5   O6   O12  O13
CONECT      O6     2 S    HO6
CONECT      O12    1 S
CONECT      O13    1 S
CONECT      C37    4 C36  C38  O4   H37
CONECT      O4     2 C37  HO4
CONECT      C2     4 C1   O1   C3   H2
CONECT      O1     2 C2   HO1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C
CONECT      H2A    1 C
CONECT      H36    1 C36
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      HO9    1 O9
CONECT      H39    1 C39
CONECT      HO7    1 O7
CONECT      H38    1 C38
CONECT      HO6    1 O6
CONECT      H37    1 C37
CONECT      HO4    1 O4
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    SLF            136
HETNAM     SLF SULFATE-3-D-GALACTOSYL-BETA-1-1-N-STEAROYL-D-SPHINGOSIN
HETNAM   2 SLF E
FORMUL      SLF    C42 H81 N1 O11 S1

RESIDUE   SLN     67
CONECT      O1B    2 PB   H1B
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    2 PB   H2B
CONECT      O3B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O2
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O2     2 PA   C2'
CONECT      C2'    4 O2   C1A  C1'  H21
CONECT      C1A    4 C2'  NB  H1AA H2AA
CONECT      NB     3 C1A  C1B  HNB
CONECT      C1B    3 NB   OC   CA
CONECT      OC     1 C1B
CONECT      CA     4 C1B  CB   CE   HCA
CONECT      CB     4 CA   CC  HCB1 HCB2
CONECT      CC     4 CB   CC1  CC2  ND
CONECT      CC1    4 CC  H1CC H2CC H3CC
CONECT      CC2    4 CC  H4CC H5CC H6CC
CONECT      ND     3 CC   OR   CE
CONECT      OR     2 ND   HOR
CONECT      CE     4 CA   ND   CE1  CE2
CONECT      CE1    4 CE  H1CE H2CE H3CE
CONECT      CE2    4 CE  H4CE H5CE H6CE
CONECT      C1'    4 C2'  N1   H11  H12
CONECT      N1     3 C1'  CB1  HN1
CONECT      CB1    3 N1   CB2  CB6
CONECT      CB2    3 CB1  NN1  CB3
CONECT      NN1    3 CB2  ON1  ON2
CONECT      ON1    1 NN1
CONECT      ON2    1 NN1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  NA1  CB5
CONECT      NA1    2 CB4  NA2
CONECT      NA2    2 NA1  NA3
CONECT      NA3    1 NA2
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
xxCONECT      H1B    1 O1B
xxCONECT      H2B    1 O2B
xxCONECT      H1A    1 O1A
CONECT      H21    1 C2'
CONECT     H1AA    1 C1A
CONECT     H2AA    1 C1A
CONECT      HNB    1 NB
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     H1CC    1 CC1
CONECT     H2CC    1 CC1
CONECT     H3CC    1 CC1
CONECT     H4CC    1 CC2
CONECT     H5CC    1 CC2
CONECT     H6CC    1 CC2
CONECT      HOR    1 OR
CONECT     H1CE    1 CE1
CONECT     H2CE    1 CE1
CONECT     H3CE    1 CE1
CONECT     H4CE    1 CE2
CONECT     H5CE    1 CE2
CONECT     H6CE    1 CE2
CONECT      H11    1 C1'
CONECT      H12    1 C1'
CONECT      HN1    1 N1
CONECT      HB3    1 CB3
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
END   
HET    SLN             67
HETSYN     SLN (SL-NANDP)
HETNAM     SLN 1-(4-AZIDO-2-NITROPHENYL)AMINO-3-(1-OXYL-2,2,5,5-TETRAM
HETNAM   2 SLN ETHYLPYRROLIDINYL-3-CARBAMIDO)-2-PROPYLDISPHOSPHATE
FORMUL      SLN    C18 H29 N7 O11 P2

RESIDUE   SLT     82
CONECT      O17    1 C17
CONECT      C17    3 O17  C18  N12
CONECT      C18    4 C17 H181 H182 H183
CONECT      N12    3 C17  C12  H11
CONECT      C12    4 N12  C13  C11  H12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  C9
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C14  H9
CONECT      C15    4 C14  O15  C16  H15
CONECT      O15    2 C15  H10
CONECT      C16    4 C15  O16 H161 H162
CONECT      O16    2 C16  H16
CONECT      C11    4 C12  O11  C10  H17
CONECT      O11    2 C11  H18
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 O13  C10  C19  O9
CONECT      C19    3 C9   O20  O19
CONECT      O20    2 C19  H20
CONECT      O19    1 C19
CONECT      O9     2 C9   C3
CONECT      C3     4 O9   C4   C2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O4     2 C4   HO4
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   C4A
CONECT      C4A    4 O1   C5A  C3A  H4A
CONECT      C5A    4 C4A  O5A  C6A  H5A
CONECT      O5A    2 C5A  C1A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O6A    2 C6A  H6A
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A  H6
CONECT      C2A    4 C3A  O2A  C1A  H2A
CONECT      O2A    2 C2A  H7
CONECT      C1A    4 O5A  C2A  O1A  H1A
CONECT      O1A    2 C1A  H8
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H11    1 N12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H9     1 O14
CONECT      H15    1 C15
CONECT      H10    1 O15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H16    1 O16
CONECT      H17    1 C11
CONECT      H18    1 O11
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT      H20    1 O20
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H6A    1 O6A
CONECT      H3A    1 C3A
CONECT      H6     1 O3A
CONECT      H2A    1 C2A
CONECT      H7     1 O2A
CONECT      H1A    1 C1A
CONECT      H8     1 O1A
END   
HET    SLT             82
HETSYN     SLT LACTOSE SIALIC ACID; ALPHA(2,3) SIALYL LACTOSE
HETNAM     SLT 5-(ACETYLAMINO)-3,5-DIDEOXYNON-2-ULOPYRANONOSYL-(2->3)-
HETNAM   2 SLT BETA-D-LYXO-HEXOPYRANOSYL-(1->4)HEXOPYRANOSE
FORMUL      SLT    C23 H39 N1 O19

RESIDUE   SLU     58
CONECT      O39    1 C16
CONECT      C16    3 O39  C14  N40
CONECT      C14    3 C16  N15  C13
CONECT      N15    2 C14  C11
CONECT      C13    3 C14  S12  H13
CONECT      S12    2 C13  C11
CONECT      C11    3 N15  S12  C8
CONECT      C8     3 C11  S9   N7
CONECT      S9     2 C8   C4
CONECT      C4     3 S9   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O10  C1
CONECT      O10    2 C6   H10
CONECT      C3     3 C4   N7   C2
CONECT      N7     2 C8   C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      N40    3 C16  S17  H40
CONECT      S17    4 N40  O18  O19  O20
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      O20    2 S17  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    4 C21  C23  O26  H22
CONECT      C23    4 C22  O27  C24  H23
CONECT      O27    2 C23  H27
CONECT      C24    4 C23  O28  C25  H24
CONECT      O28    2 C24  H28
CONECT      C25    4 C24  O26  N35  H25
CONECT      O26    2 C22  C25
CONECT      N35    3 C25  C32  C36
CONECT      C32    3 N35  N31  C33
CONECT      N31    2 C32  C30
CONECT      C30    3 N31  N29  H30
CONECT      N29    2 C30  C34
CONECT      C33    3 C32  C34  N37
CONECT      C34    3 N29  C33  N38
CONECT      N38    3 C34 H381 H382
CONECT      N37    2 C33  C36
CONECT      C36    3 N35  N37  H36
CONECT      H13    1 C13
CONECT      H5     1 C5
CONECT      H10    1 O10
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H40    1 N40
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H27    1 O27
CONECT      H24    1 C24
CONECT      H28    1 O28
CONECT      H25    1 C25
CONECT      H30    1 C30
CONECT     H381    1 N38
CONECT     H382    1 N38
CONECT      H36    1 C36
END   
HET    SLU             58
HETNAM     SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE
FORMUL      SLU    C21 H18 N8 O8 S3

RESIDUE   SLZ     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HXT    1 OXT
END   
HET    SLZ             22
HETNAM     SLZ L-THIALYSINE
FORMUL      SLZ    C5 H12 N2 O2 S1

RESIDUE    SM      1
END   
HET    SM               1
HETNAM     SM  SAMARIUM (III) ION
FORMUL      SM     Sm1 3+

RESIDUE   SM1     61
CONECT      N6     3 C18 H6N1 H6N2
CONECT      C18    3 N6   N5   N4
CONECT      N5     2 C18  H51
CONECT      N4     3 C18  C14  H4
CONECT      C14    3 N4   C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C17  H12
CONECT      C17    3 C12  C16  C11
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C11    4 C17  N3  H111 H112
CONECT      N3     3 C11  C10  H3
CONECT      C10    3 N3   O5   C8
CONECT      O5     1 C10
CONECT      C8     4 C10  C22  N2   H8
CONECT      C22    4 C8  H221 H222 H223
CONECT      N2     3 C8   C7   H2
CONECT      C7     3 N2   C5   O4
CONECT      C5     4 C7   C6   N1   H5
CONECT      C6     4 C5   O3  H6C1 H6C2
CONECT      O3     2 C6   HA
CONECT      N1     3 C5   S1   H1
CONECT      O4     1 C7
CONECT      O2     1 S1
CONECT      S1     4 N1   O2   O1   C1
CONECT      O1     1 S1
CONECT      C1     4 S1   C4  H1C1 H1C2
CONECT      C4     3 C1   C19  C3
CONECT      C19    3 C4   C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C2   H21
CONECT      C2     3 C21  C3   HC
CONECT      C3     3 C4   C2   HB
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H51    1 N5
CONECT      H4     1 N4
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H3     1 N3
CONECT      H8     1 C8
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H2     1 N2
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HA     1 O3
CONECT      H1     1 N1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HC     1 C2
CONECT      HB     1 C3
END   
HET    SM1             61
HETNAM     SM1 N-(BENZYLSULFONYL)-D-SERYL-N-(4-{[AMINO(IMINO)METHYL]AM
HETNAM   2 SM1 INO}BENZYL)-L-ALANINAMIDE
FORMUL      SM1    C21 H28 N6 O5 S1

RESIDUE   SM2     36
CONECT      CAF    3 CAC  CAE  HAF
CONECT      CAC    3 CAF  CAB  HAC
CONECT      CAB    3 CAC  SAD  HAB
CONECT      SAD    2 CAB  CAE
CONECT      CAE    3 CAF  SAD  CAG
CONECT      CAG    4 CAE  CAH HAG1 HAG2
CONECT      CAH    3 CAG  OAI  NAJ
CONECT      OAI    1 CAH
CONECT      NAJ    3 CAH  CAK  HAJ
CONECT      CAK    4 NAJ  B    CAL  HAK
CONECT      B      3 CAK  OAT  OAO
CONECT      OAT    2 B    HAT
CONECT      OAO    2 B    HAO
CONECT      CAL    3 CAK  CAQ  CAM
CONECT      CAQ    3 CAL  CAR  HAQ
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAS  HAN
CONECT      CAS    3 CAN  CAR  HAS
CONECT      CAR    3 CAQ  CAS  CAU
CONECT      CAU    3 CAR  OAW  OAV
CONECT      OAW    1 CAU
CONECT      OAV    2 CAU  HAV
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT      HAT    1 OAT
CONECT      HAO    1 OAO
CONECT      HAQ    1 CAQ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAS    1 CAS
xxCONECT      HAV    1 OAV
END   
HET    SM2             36
HETNAM     SM2 (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYL
HETNAM   2 SM2 BORONIC ACID
FORMUL      SM2    C14 H14 B1 N1 O5 S1

RESIDUE   SM3     33
CONECT      CAF    3 CAC  CAE  HAF
CONECT      CAC    3 CAF  CAB  HAC
CONECT      CAB    3 CAC  SAD  HAB
CONECT      SAD    2 CAB  CAE
CONECT      CAE    3 CAF  SAD  CAG
CONECT      CAG    4 CAE  CAH HAG1 HAG2
CONECT      CAH    3 CAG  OAI  NAJ
CONECT      OAI    1 CAH
CONECT      NAJ    3 CAH  CAK  HAJ
CONECT      CAK    4 NAJ  B    CAL  HAK
CONECT      B      3 CAK  OAT  OAO
CONECT      OAT    2 B    HAT
CONECT      OAO    2 B    HAO
CONECT      CAL    3 CAK  CAQ  CAM
CONECT      CAQ    3 CAL  CAR  HAQ
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAS  HAN
CONECT      CAS    3 CAN  CAR  HAS
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT      HAT    1 OAT
CONECT      HAO    1 OAO
CONECT      HAQ    1 CAQ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
END   
HET    SM3             33
HETNAM     SM3 (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACI
HETNAM   2 SM3 D
FORMUL      SM3    C13 H14 B1 N1 O3 S1

RESIDUE   SMA     79
CONECT      C2     3 C3   C9   O1
CONECT      C3     3 C2   C3M  C4
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      C4     3 C3   C4A  O4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   O5
CONECT      C5M    4 O5  H5M1 H5M2 H5M3
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O7
CONECT      C7M    4 O7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8A  O8
CONECT      C8A    3 C4A  C8   O1
CONECT      C9     4 C2   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  C22  H11
CONECT      C12    4 C11  C13  O12  H12
CONECT      C13    4 C12  C14  C24  H13
CONECT      C14    4 C13  C15  O14  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C26
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C11 H221 H222 H223
CONECT      C23    4 O12 H231 H232 H233
CONECT      C24    4 C13 H241 H242 H243
CONECT      C25    4 O14 H251 H252 H253
CONECT      C26    4 C19 H261 H262 H263
CONECT      O1     2 C2   C8A
CONECT      O4     1 C4
CONECT      O5     2 C5   C5M
CONECT      O7     2 C7   C7M
CONECT      O8     2 C8   HO8
CONECT      O12    2 C12  C23
CONECT      O14    2 C14  C25
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO8    1 O8
END   
HET    SMA             79
HETNAM     SMA STIGMATELLIN A
FORMUL      SMA    C30 H42 O7

RESIDUE   SMB     17
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     3 C3   O1   O2
CONECT      O1     2 C5   HO1
CONECT      O2     1 C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HO1    1 O1
END   
HET    SMB             17
HETNAM     SMB 2-METHYLBUTANOIC ACID
FORMUL      SMB    C5 H10 O2

RESIDUE   SMC     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CS
CONECT      CS     4 SG  HCS1 HCS2 HCS3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT     HCS3    1 CS
CONECT      HXT    1 OXT
END   
HET    SMC             17
HETNAM     SMC S-METHYLCYSTEINE
FORMUL      SMC    C4 H9 N1 O2 S1

RESIDUE   SMD     48
CONECT      O12    2 C12  H5
CONECT      C12    4 O12  C13  C11  H12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  H4
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C14  H3
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15  O16 H161 H162
CONECT      O16    2 C16  H16
CONECT      O15    2 C15  C11
CONECT      C11    4 C12  O15  S22  H11
CONECT      S22    2 C11  C22
CONECT      C22    4 S22  C21  C23  H22
CONECT      C21    4 C22  O21  O25  H21
CONECT      O21    2 C21  C27
CONECT      C27    4 O21 H271 H272 H273
CONECT      O25    2 C21  C25
CONECT      C23    4 C22  O23  C24  H23
CONECT      O23    2 C23  H2
CONECT      C24    4 C23  O24  C25  H24
CONECT      O24    2 C24  H1
CONECT      C25    4 O25  C24  C26  H25
CONECT      C26    4 C25  O26 H261 H262
CONECT      O26    2 C26  H26
CONECT      H5     1 O12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H4     1 O13
CONECT      H14    1 C14
CONECT      H3     1 O14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H16    1 O16
CONECT      H11    1 C11
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H23    1 C23
CONECT      H2     1 O23
CONECT      H24    1 C24
CONECT      H1     1 O24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H26    1 O26
END   
HET    SMD             48
HETNAM     SMD METHYL-2-S-(ALPHA-D-MANNOPYRANOSYL)-2-THIO-ALPHA-D-MANN
HETNAM   2 SMD OPYRANOSIDE
FORMUL      SMD    C13 H24 O10 S1

RESIDUE   SME     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   S    HG2  HG3
CONECT      S      3 CG   OE   CE
CONECT      OE     1 S
CONECT      CE     4 S    HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    SME             21
HETNAM     SME METHIONINE SULFOXIDE
FORMUL      SME    C5 H11 N1 O3 S1

RESIDUE   SMF     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CH
CONECT      CH     4 CZ   S    HH2  HH3
CONECT      S      4 CH   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HO3    1 O3
CONECT      HXT    1 OXT
END   
HET    SMF             30
HETNAM     SMF 4-SULFOMETHYL-L-PHENYLALANINE
FORMUL      SMF    C10 H13 N1 O5 S1

RESIDUE   SMG     31
CONECT      O61    2 C6   H61
CONECT      O62    1 C6
CONECT      C6     3 O61  O62  C5
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      O31    1 C3
CONECT      C3     3 C4   O31  N1
CONECT      N1     3 C3   C1   HN1
CONECT      O11    1 C2
CONECT      O12    2 C2   H12
CONECT      C2     3 O11  O12  C1
CONECT      C1     4 N1   C2   CB   H1
CONECT      CB     4 C1   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      H61    1 O61
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN1    1 N1
CONECT      H12    1 O12
CONECT      H1     1 C1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
END   
HET    SMG             31
HETNAM     SMG N-SUCCINYL METHIONINE
FORMUL      SMG    C9 H15 N1 O5 S1

RESIDUE   SML     18
CONECT      C32    4 S33 H321 H322 H323
CONECT      S33    4 C32  O34  O35  C36
CONECT      O34    1 S33
CONECT      O35    1 S33
CONECT      C36    3 S33  C37  C41
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C36  C40 H411
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
END   
HET    SML             18
HETNAM     SML PHENYL METHYL SULFONE
FORMUL      SML    C7 H8 O2 S1

RESIDUE   SMM     54
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     4 CG   CE   C5'  HD1
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    CXT
CONECT      CXT    4 OXT HXT1 HXT2 HXT3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 SD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HXT1    1 CXT
CONECT     HXT2    1 CXT
CONECT     HXT3    1 CXT
END   
HET    SMM             54
HETNAM     SMM S-ADENOSYLMETHIONINE METHYL ESTER
FORMUL      SMM    C16 H26 N6 O5 S1

RESIDUE   SMN     19
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C10  O8   H7
CONECT      C10    3 C7   O11  O12
CONECT      O8     2 C7   HO8
CONECT      O11    1 C10
CONECT      O12    2 C10  HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO8    1 O8
xxCONECT      HO2    1 O12
END   
HET    SMN             19
HETNAM     SMN (S)-MANDELIC ACID
FORMUL      SMN    C8 H8 O3

RESIDUE   SMO      4
CONECT      S      1 MO
CONECT      MO     3 S    OM2  OM1
CONECT      OM2    1 MO
CONECT      OM1    1 MO
END   
HET    SMO              4
HETNAM     SMO DIOXOSULFIDOMOLYBDENUM(VI) ION
FORMUL      SMO    Mo1 O2 S1

RESIDUE   SMP     38
CONECT      P      4 CMP  OP1  O5'  OP3
CONECT      CMP    4 P   HMP1 HMP2 HMP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT     HMP1    1 CMP
CONECT     HMP2    1 CMP
CONECT     HMP3    1 CMP
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    SMP             38
HETNAM     SMP 2'-DEOXY-ADENOSINE-5'-SP-MONOMETHYLPHOSPHONATE
FORMUL      SMP    C11 H16 N5 O5 P1

RESIDUE   SMS     37
CONECT      S2     4 N1   O10  O9   O8
CONECT      N1     3 S2  HN11 HN12
CONECT      O10    1 S2
CONECT      O9     1 S2
CONECT      O8     2 S2   C1
CONECT      C1     4 O8   C2  HC11 HC12
CONECT      C2     4 C1   C3   O3   O1
CONECT      C3     4 C2   C4   O2   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   O5   HC5
CONECT      C6     4 C5   O3  HC61 HC62
CONECT      O3     2 C2   C6
CONECT      O5     2 C5   S1
CONECT      S1     4 O5   O7   O6   O4
CONECT      O7     1 S1
CONECT      O6     1 S1
CONECT      O4     2 C4   S1
CONECT      O2     2 C3   C7
CONECT      C7     4 O2   C9   C8   O1
CONECT      C9     4 C7  HC91 HC92 HC93
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT      O1     2 C2   C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
END   
HET    SMS             37
HETNAM     SMS SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL
HETNAM   2 SMS -BETA-FRUCTOPYRANOSE ESTER
FORMUL      SMS    C9 H15 N1 O10 S2

RESIDUE   SMT     47
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H2P
CONECT      OP3    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   H5A H5A1 H5A2
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB   HA1  HA2
CONECT      CB     4 CA'  SC   HB1  HB2
CONECT      SC     2 CB   CD
CONECT      CD     4 SC   HD1  HD2  HD3
xxCONECT      H2P    1 OP2
xxCONECT      H3P    1 OP3
CONECT      H5'    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5A    1 C5A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT      HA1    1 CA'
CONECT      HA2    1 CA'
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
END   
HET    SMT             47
HETNAM     SMT 2'-[(METHYLTHIO)ETHYLOXY]-THYMIDINE-5'-MONOPHOSPHATE
FORMUL      SMT    C13 H21 N2 O9 P1 S1

RESIDUE   SN0     30
CONECT      CA     4 C    CB   N1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG  HD1A  HD2  HD3
CONECT      N1     3 CA   C1   HN1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   OD1  OD2
CONECT      OD1    2 C4   HD1
CONECT      OD2    1 C4
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD1A    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HD1    1 OD1
END   
HET    SN0             30
HETNAM     SN0 N-(3-CARBOXYPROPANOYL)-L-NORVALINE
FORMUL      SN0    C9 H15 N1 O5

RESIDUE   SN1     21
CONECT      CA2    3 CB2  C2   HA2
CONECT      CB2    3 CA2  CG   HB2
CONECT      CG     3 CB2  CD1  CD2
CONECT      CD1    3 CG   CE1  OH2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH1
CONECT      OH1    2 CZ   HH1
CONECT      OH2    2 CD1  HH2
CONECT      C2     3 CA2  O2   O1
CONECT      O2     1 C2
CONECT      O1     2 C2   HO1
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT      HO1    1 O1
END   
HET    SN1             21
HETNAM     SN1 2,4-DIHYDROXY-TRANS CINNAMIC ACID
FORMUL      SN1    C9 H8 O4

RESIDUE   SN2     34
CONECT      C1     3 C2   C6   N3
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   N2
CONECT      C7     4 C9   N3  HC71 HC72
CONECT      C8     4 C10  N3  HC81 HC82
CONECT      C9     4 C7   CL2 HC91 HC92
CONECT      C10    4 C8   CL1 H101 H102
CONECT      C13    3 C3   O4   N4
CONECT      O1     1 N1
CONECT      O2     1 N2
CONECT      O3     1 N1
CONECT      O4     1 C13
CONECT      O5     1 N2
CONECT      N1     3 C4   O1   O3
CONECT      N2     3 C6   O2   O5
CONECT      N3     3 C1   C7   C8
CONECT      N4     3 C13 HN41 HN42
CONECT      CL1    1 C10
CONECT      CL2    1 C9
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    SN2             34
HETNAM     SN2 5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE
FORMUL      SN2    C11 H12 Cl2 N4 O5

RESIDUE   SN3     87
CONECT      C1     4 C2   C6   O46  H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C10  H3
CONECT      C4     4 C3   C5   N8   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   O7   H6
CONECT      O7     2 C6   HO7
CONECT      N8     3 C4   C9   C24
CONECT      C9     4 N8   C10  C11  H9
CONECT      C10    4 C3   C9  H101 H102
CONECT      C11    3 C9   N12  O23
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C19
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    3 C16  C18  C20
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    3 C15  C18 H192
CONECT      C20    3 N17  N21  N22
CONECT      N21    2 C20 HN21
CONECT      N22    3 C20 H221 H222
CONECT      O23    1 C11
CONECT      C24    3 N8   O25  C26
CONECT      O25    1 C24
CONECT      C26    4 C24  C27  N32  H26
CONECT      C27    4 C26  C28 CL31  H27
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT     CL31    1 C27
CONECT      N32    3 C26  C33 HN32
CONECT      C33    3 N32  C34  O43
CONECT      C34    4 C33  O35  C37  H34
CONECT      O35    2 C34  C36
CONECT      C36    4 O35 H361 H362 H363
CONECT      C37    4 C34  O38 H371 H372
CONECT      O38    2 C37  S39
CONECT      S39    4 O38  O40  O41  O42
CONECT      O40    2 S39 HO40
CONECT      O41    1 S39
CONECT      O42    1 S39
CONECT      O43    1 C33
CONECT      O46    2 C1  HO46
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H192    1 C19
CONECT     HN21    1 N21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     HN32    1 N32
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     HO40    1 O40
CONECT     HO46    1 O46
END   
HET    SN3             87
HETNAM     SN3 (R)-3-((2S,3R)-1-((2S,3AR,5S,6S,7AS)-2-(2-(1-CARBAMIMID
HETNAM   2 SN3 OYL-2,5-DIHYDRO-1H-PYRROL-3-YL)ETHYLCARBAMOYL)-5,6-DIHY
HETNAM   3 SN3 DROXYOCTAHYDRO-1H-INDOL-1-YL)-3-CHLORO-4-METHYL-1-OXOPE
HETNAM   4 SN3 NTAN-2-YLAMINO)-2-METHOXY-3-OXOPROPYL HYDROGEN SULFATE
FORMUL      SN3    C26 H43 Cl1 N6 O10 S1

RESIDUE   SN6     62
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   C35
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   N11
CONECT      N11    3 C10  C12  HN1
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C15  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  HN2
CONECT      C21    3 N20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  N27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N27    3 C24  C28  HN7
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  N31  H30
CONECT      N31    3 C30  C32  C34
CONECT      C32    3 N31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C34    4 N31 H341 H342 H343
CONECT      C35    4 N7  H351 H352 H353
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN2    1 N20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HN7    1 N27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    SN6             62
HETSYN     SN6 SN6999
HETNAM     SN6 1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLINIUM)AMINO)BENZAMID
HETNAM   2 SN6 O]ANILINO]PYRIDINIUM
FORMUL      SN6    C29 H27 N5 O1 2+

RESIDUE   SN7     66
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N36
CONECT      N7     3 C3   C8   C35
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   N11
CONECT      N11    3 C10  C12  HN1
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  N37
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C15  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  HN2
CONECT      C21    3 N20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  N27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N27    3 C24  C28  HN7
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  N31  H30
CONECT      N31    3 C30  C32  C34
CONECT      C32    3 N31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C34    4 N31 H341 H342 H343
CONECT      C35    4 N7  H351 H352 H353
CONECT      N36    3 C6  H361 H362
CONECT      N37    3 C16 H371 H372
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      HN2    1 N20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HN7    1 N27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT     H371    1 N37
CONECT     H372    1 N37
END   
HET    SN7             66
HETSYN     SN7 SN7167
HETNAM     SN7 4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]BENZAMI
HETNAM   2 SN7 DO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE
FORMUL      SN7    C29 H29 N7 O1 2+

RESIDUE   SN8     83
CONECT      CBG    3 CAU  CBH  CBF
CONECT      CAU    3 CBG  CAZ  HAU
CONECT      CAZ    3 CAU  CAA  CAM
CONECT      CAA    4 CAZ HAA1 HAA2 HAA3
CONECT      CAM    3 CAZ  CAQ  HAM
CONECT      CAQ    3 CAM  CBH  HAQ
CONECT      CBH    3 CBG  CAQ  NBJ
CONECT      NBJ    3 CBH  CAC  CAT
CONECT      CAC    4 NBJ HAC1 HAC2 HAC3
CONECT      CAT    4 NBJ  CAP  HAT HAT1
CONECT      CAP    3 CAT  CBF  HAP
CONECT      CBF    3 CBG  CAP  NAX
CONECT      NAX    3 CBF  CBC  HAX
CONECT      CBC    4 NAX  CAJ  CAI  HBC
CONECT      CAJ    4 CBC  CAL  HAJ HAJ1
CONECT      CAL    4 CAJ  CBE  HAL HAL1
CONECT      CAI    4 CBC  CAK  HAI HAI1
CONECT      CAK    4 CAI  CBE  HAK HAK1
CONECT      CBE    4 CAL  CAK  CAY  HBE
CONECT      CAY    3 CBE  OAD  NAV
CONECT      OAD    1 CAY
CONECT      NAV    3 CAY  CBA  HAV
CONECT      CBA    4 NAV  CAF  CAE  HBA
CONECT      CAF    4 CBA  CAH  HAF HAF1
CONECT      CAH    4 CAF  CBB  HAH HAH1
CONECT      CAE    4 CBA  CAG  HAE HAE1
CONECT      CAG    4 CAE  CBB  HAG HAG1
CONECT      CBB    4 CAH  CAG  NAW  HBB
CONECT      NAW    3 CBB  CBD  HAW
CONECT      CBD    4 NAW  CAN  CAO  HBD
CONECT      CAN    4 CBD  CAR  HAN HAN1
CONECT      CAR    4 CAN  NBI  HAR HAR1
CONECT      NBI    3 CAR  CAB  CAS
CONECT      CAB    4 NBI HAB1 HAB2 HAB3
CONECT      CAS    4 NBI  CAO  HAS HAS1
CONECT      CAO    4 CBD  CAS  HAO HAO1
CONECT      HAU    1 CAU
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAT    1 CAT
CONECT     HAT1    1 CAT
CONECT      HAP    1 CAP
CONECT      HAX    1 NAX
CONECT      HBC    1 CBC
CONECT      HAJ    1 CAJ
CONECT     HAJ1    1 CAJ
CONECT      HAL    1 CAL
CONECT     HAL1    1 CAL
CONECT      HAI    1 CAI
CONECT     HAI1    1 CAI
CONECT      HAK    1 CAK
CONECT     HAK1    1 CAK
CONECT      HBE    1 CBE
CONECT      HAV    1 NAV
CONECT      HBA    1 CBA
CONECT      HAF    1 CAF
CONECT     HAF1    1 CAF
CONECT      HAH    1 CAH
CONECT     HAH1    1 CAH
CONECT      HAE    1 CAE
CONECT     HAE1    1 CAE
CONECT      HAG    1 CAG
CONECT     HAG1    1 CAG
CONECT      HBB    1 CBB
CONECT      HAW    1 NAW
CONECT      HBD    1 CBD
CONECT      HAN    1 CAN
CONECT     HAN1    1 CAN
CONECT      HAR    1 CAR
CONECT     HAR1    1 CAR
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAS    1 CAS
CONECT     HAS1    1 CAS
CONECT      HAO    1 CAO
CONECT     HAO1    1 CAO
END   
HET    SN8             83
HETSYN     SN8 SN8315
HETNAM     SN8 1,6-DIMETHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHEN
HETNAM   2 SN8 YLCARBAMOYL)PHENYLAMINO)QUINOLINIUM
FORMUL      SN8    C30 H47 N5 O1

RESIDUE   SN9     84
CONECT      CAA    4 OAY HAA1 HAA2 HAA3
CONECT      OAY    2 CAA  CBG
CONECT      CBG    3 OAY  CAF  CBI
CONECT      CAF    3 CBG  CAE  HAF
CONECT      CAE    3 CAF  CAR  HAE
CONECT      CAR    3 CAE  CBH  HAR
CONECT      CBH    3 CAR  CBI  CBF
CONECT      CBI    3 CBG  CBH  NBK
CONECT      NBK    3 CBI  CAC  CAU
CONECT      CAC    4 NBK HAC1 HAC2 HAC3
CONECT      CAU    4 NBK  CAQ  HAU HAU1
CONECT      CAQ    3 CAU  CBF  HAQ
CONECT      CBF    3 CBH  CAQ  NAX
CONECT      NAX    3 CBF  CBC  HAX
CONECT      CBC    4 NAX  CAL  CAK  HBC
CONECT      CAL    4 CBC  CAN  HAL HAL1
CONECT      CAN    4 CAL  CBE  HAN HAN1
CONECT      CAK    4 CBC  CAM  HAK HAK1
CONECT      CAM    4 CAK  CBE  HAM HAM1
CONECT      CBE    4 CAN  CAM  CAZ  HBE
CONECT      CAZ    3 CBE  OAD  NAV
CONECT      OAD    1 CAZ
CONECT      NAV    3 CAZ  CBA  HAV
CONECT      CBA    4 NAV  CAH  CAG  HBA
CONECT      CAH    4 CBA  CAJ  HAH HAH1
CONECT      CAJ    4 CAH  CBB  HAJ HAJ1
CONECT      CAG    4 CBA  CAI  HAG HAG1
CONECT      CAI    4 CAG  CBB  HAI HAI1
CONECT      CBB    4 CAJ  CAI  NAW  HBB
CONECT      NAW    3 CBB  CBD  HAW
CONECT      CBD    4 NAW  CAO  CAP  HBD
CONECT      CAO    4 CBD  CAS  HAO HAO1
CONECT      CAS    4 CAO  NBJ  HAS HAS1
CONECT      NBJ    3 CAS  CAB  CAT
CONECT      CAB    4 NBJ HAB1 HAB2 HAB3
CONECT      CAT    4 NBJ  CAP  HAT HAT1
CONECT      CAP    4 CBD  CAT  HAP HAP1
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAR    1 CAR
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAU    1 CAU
CONECT     HAU1    1 CAU
CONECT      HAQ    1 CAQ
CONECT      HAX    1 NAX
CONECT      HBC    1 CBC
CONECT      HAL    1 CAL
CONECT     HAL1    1 CAL
CONECT      HAN    1 CAN
CONECT     HAN1    1 CAN
CONECT      HAK    1 CAK
CONECT     HAK1    1 CAK
CONECT      HAM    1 CAM
CONECT     HAM1    1 CAM
CONECT      HBE    1 CBE
CONECT      HAV    1 NAV
CONECT      HBA    1 CBA
CONECT      HAH    1 CAH
CONECT     HAH1    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HAJ1    1 CAJ
CONECT      HAG    1 CAG
CONECT     HAG1    1 CAG
CONECT      HAI    1 CAI
CONECT     HAI1    1 CAI
CONECT      HBB    1 CBB
CONECT      HAW    1 NAW
CONECT      HBD    1 CBD
CONECT      HAO    1 CAO
CONECT     HAO1    1 CAO
CONECT      HAS    1 CAS
CONECT     HAS1    1 CAS
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAT    1 CAT
CONECT     HAT1    1 CAT
CONECT      HAP    1 CAP
CONECT     HAP1    1 CAP
END   
HET    SN9             84
HETSYN     SN9 SN8224
HETNAM     SN9 8-METHOXY-1-METHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMIN
HETNAM   2 SN9 O)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM
FORMUL      SN9    C30 H47 N5 O2

RESIDUE   SNA     98
CONECT      P1     4 O2   O3   O4   C5
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      C5     4 P1   F6   F7   C8
CONECT      F6     1 C5
CONECT      F7     1 C5
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C11  C15 H141 H142
CONECT      C15    4 C14  N16  C17  H15
CONECT      N16    3 C15  C31  H16
CONECT      C17    3 C15  N18  O19
CONECT      N18    3 C17  C20  H18
CONECT      O19    1 C17
CONECT      C20    4 N18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C49 H241 H242
CONECT      N25    3 C26  C33  H25
CONECT      C26    4 N25  C27  C31  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28  H30
CONECT      C31    3 N16  C26  O32
CONECT      O32    1 C31
CONECT      C33    3 N25  O34  C46
CONECT      O34    1 C33
CONECT      P35    4 O36  O37  O38  C39
CONECT      O36    1 P35
CONECT      O37    2 P35  H37
CONECT      O38    2 P35  H38
CONECT      C39    4 P35  F40  F41  C43
CONECT      F40    1 C39
CONECT      F41    1 C39
CONECT      C42    3 C43  C47  H42
CONECT      C43    3 C39  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C48  H45
CONECT      C46    4 C33  C48 H461 H462
CONECT      C47    3 C42  C48  H47
CONECT      C48    3 C45  C46  C47
CONECT      C49    3 C24  O50  N51
CONECT      O50    1 C49
CONECT      N51    3 C49  C52  H51
CONECT      C52    4 N51  C53  C55  H52
CONECT      C53    4 C52  S54 H531 H532
CONECT      S54    2 C53  H54
CONECT      C55    3 C52  O56  N57
CONECT      O56    1 C55
CONECT      N57    3 C55 H571 H572
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT      H18    1 N18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
xxCONECT      H30    1 O30
xxCONECT      H37    1 O37
xxCONECT      H38    1 O38
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H47    1 C47
CONECT      H51    1 N51
CONECT      H52    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H54    1 S54
CONECT     H571    1 N57
CONECT     H572    1 N57
END   
HET    SNA             98
HETNAM     SNA N-{1-[5-(1-CARBAMOYL-2-MERCAPTO-ETHYLCARBAMOYL)-PENTYLC
HETNAM   2 SNA ARBAMOYL]-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHY
HETNAM   3 SNA L}-3-{2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ACETYLAM
HETNAM   4 SNA INO}-SUCCINAMIC ACID
FORMUL      SNA    C32 H41 F4 N5 O13 P2 S1

RESIDUE   SNC     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   ND
CONECT      ND     2 SG   OE
CONECT      OE     1 ND
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    SNC             15
HETNAM     SNC S-NITROSO-CYSTEINE
FORMUL      SNC    C3 H6 N2 O3 S1

RESIDUE   SND     71
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  S7N  N7N
CONECT      S7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    SND             71
HETNAM     SND THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      SND    C21 H27 N7 O13 P2 S1

RESIDUE   SNG     33
CONECT      C1     4 C2   O5   SE   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      CM     4 SE  HMC1 HMC2 HMC3
CONECT      N2     3 C2   C7   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O7     1 C7
CONECT      SE     2 C1   CM
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      HA     1 N2
CONECT      HB     1 O3
CONECT      HC     1 O4
CONECT      H6     1 O6
END   
HET    SNG             33
HETNAM     SNG METHYL 2-ACETAMIDO-1,2-DIDEOXY-1-SELENO-BETA-D-GLUCOPYR
HETNAM   2 SNG ANOSIDE
FORMUL      SNG    C9 H17 N1 O5 Se1

RESIDUE   SNH     45
CONECT      C1     3 C2   S5   C22
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N9
CONECT      C4     3 C3   S5   C6
CONECT      S5     2 C1   C4
CONECT      C6     3 C4   O7   O8
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
CONECT      N9     3 C3   S11  HN9
CONECT      S11    4 N9   O12  O13  C14
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      C14    3 S11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C17 H211 H212 H213
CONECT      C22    3 C1   C23  S26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  S26  C27
CONECT      S26    2 C22  C25
CONECT      C27    3 C25  C28  O29
CONECT      C28    4 C27 H281 H282 H283
CONECT      O29    1 C27
CONECT      H2     1 C2
CONECT      HO7    1 O7
CONECT      HN9    1 N9
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    SNH             45
HETNAM     SNH 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-
HETNAM   2 SNH BITHIOPHENE-5-CARBOXYLIC ACID
FORMUL      SNH    C19 H17 N1 O5 S3

RESIDUE   SNI     31
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   SE   C5
CONECT      SE     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
END   
HET    SNI             31
HETSYN     SNI SELENOINOSINE
HETNAM     SNI 9-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL)
HETNAM   2 SNI -1,9-DIHYDRO-PURINE-6-THIONE
FORMUL      SNI    C10 H12 N4 O4 Se1

RESIDUE   SNL     61
CONECT      C8     4 C7   C9   H81  H82
CONECT      C4     4 C5   C3   H41  H42
CONECT      C5     4 C4   C6   C9   C10
CONECT      C2     4 C1   C11  C20  C24
CONECT      C6     4 C5   C7   C23  H6
CONECT      C1     4 C2   C12  H11  H12
CONECT      C3     4 C4   C24  H31  H32
CONECT      C7     4 C8   C6   H71  H72
CONECT      C9     4 C8   C5   C13  O58
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    4 C2  H111 H112 H113
CONECT      C12    4 C1   C18 H121 H122
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O57  O58
CONECT      C16    3 C17  O59  S61
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C12  C19  O60
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C2   C19  C21
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  S61  H22
CONECT      C23    4 C6   C22  C24  H23
CONECT      C24    4 C2   C3   C23  H24
CONECT      O57    1 C15
CONECT      O58    2 C9   C15
CONECT      O59    1 C16
CONECT      O60    1 C18
CONECT      S61    2 C16  C22
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    SNL             61
HETSYN     SNL 17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21
HETSYN   2 SNL - CARBOXYLIC ACID, GAMMA-LACTONE ACETATE
HETNAM     SNL SPIRONOLACTONE
FORMUL      SNL    C24 H32 O4 S1

RESIDUE   SNN     14
CONECT      N1     3 C2   C5   HN
CONECT      C2     3 N1   C3   O2
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3  HN31 HN32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 N1   C4   O5
CONECT      O2     1 C2
CONECT      O5     1 C5
CONECT      HN     1 N1
CONECT      H3     1 C3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    SNN             14
HETNAM     SNN L-3-AMINOSUCCINIMIDE
FORMUL      SNN    C4 H6 N2 O2

RESIDUE   SNO     19
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H22
CONECT      C3     3 C2   C4   H33
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H55
CONECT      C6     3 C1   C5   H66
CONECT      C7     4 C4   C8   O3   H77
CONECT      C8     4 C7   O3   H81  H82
CONECT      N1     3 C1   O1   O2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      O3     2 C7   C8
CONECT      H22    1 C2
CONECT      H33    1 C3
CONECT      H55    1 C5
CONECT      H66    1 C6
CONECT      H77    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    SNO             19
HETSYN     SNO (2S)-2-(4-NITROPHENYL)OXIRANE
HETNAM     SNO (S)-PARA-NITROSTYRENE OXIDE
FORMUL      SNO    C8 H7 N1 O3

RESIDUE   SNP     40
CONECT      C1     3 C2   C9   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      O1     2 C1   C11
CONECT      C11    4 O1   C12 H112 H111
CONECT      C12    4 C11  O2   C13  H12
CONECT      O2     2 C12 H2O1
CONECT      C13    4 C12  N1  H132 H131
CONECT      N1     3 C13  C14  H1
CONECT      C14    4 N1   C15  C16  H14
CONECT      C15    4 C14 H153 H152 H151
CONECT      C16    4 C14 H163 H162 H161
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT      H12    1 C12
CONECT     H2O1    1 O2
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H1     1 N1
CONECT      H14    1 C14
CONECT     H153    1 C15
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H163    1 C16
CONECT     H162    1 C16
CONECT     H161    1 C16
END   
HET    SNP             40
HETNAM     SNP 1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL
FORMUL      SNP    C16 H21 N1 O2

RESIDUE   SNR     29
CONECT      C1     3 N2   N5   O11
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   C8   H3
CONECT      C4     4 C3   N5   C6   H4
CONECT      N5     3 C1   C4   HN5
CONECT      C6     4 C4   S7   C12  H6
CONECT      S7     2 C6   C8
CONECT      C8     4 C3   S7   H81  H82
CONECT      O11    1 C1
CONECT      C12    4 C6   C13  H11  H21
CONECT      C13    4 C12  C14  H12  H22
CONECT      C14    4 C13  C15  H13  H23
CONECT      C15    3 C14  O16  O17
CONECT      O16    2 C15  H16
CONECT      O17    1 C15
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C12
CONECT      H21    1 C12
CONECT      H12    1 C13
CONECT      H22    1 C13
CONECT      H13    1 C14
CONECT      H23    1 C14
xxCONECT      H16    1 O16
END   
HET    SNR             29
HETSYN     SNR 4-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-BUTYRIC 
HETSYN   2 SNR ACID
HETNAM     SNR NORBIOTIN
FORMUL      SNR    C9 H14 N2 O3 S1

RESIDUE   SO1     77
CONECT      O14    2 C5   H14
CONECT      C5     3 O14  O15  C1
CONECT      O15    1 C5
CONECT      C1     4 C5   C4   C3   C2
CONECT      C4     4 C1   C12  C13  H4
CONECT      C12    4 C4   C6  H121 H122
CONECT      C6     4 C12  C10  C2   H6
CONECT      C10    4 C6   C3  H101 H102
CONECT      C3     4 C1   C10  C11  C9
CONECT      C11    3 C3   O19  H11
CONECT      O19    1 C11
CONECT      C9     4 C3   C18  C16  H9
CONECT      C18    4 C9   C24 H181 H182
CONECT      C24    4 C18  C22 H241 H242
CONECT      C22    4 C24  C25  C16  H22
CONECT      C25    4 C22 H251 H252 H253
CONECT      C16    4 C9   C22  C7   H16
CONECT      C7     4 C16  C2   H71  H72
CONECT      C2     4 C1   C6   C7   C8
CONECT      C8     4 C2   O17  H81  H82
CONECT      O17    2 C8   C52
CONECT      C52    4 O17  O56  C53  H52
CONECT      O56    2 C52  C56
CONECT      C56    4 O56  C61  C55  H56
CONECT      C61    4 C56 H611 H612 H613
CONECT      C55    4 C56  O64  C54  H55
CONECT      O64    2 C55  C65
CONECT      C65    4 O64 H651 H652 H653
CONECT      C54    4 C55  O60  C53  H54
CONECT      O60    2 C54  H60
CONECT      C53    4 C52  C54  O57  H53
CONECT      O57    2 C53  H57
CONECT      C13    4 C4   C20  C21  H13
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      H14    1 O14
CONECT      H4     1 C4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H22    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H16    1 C16
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H52    1 C52
CONECT      H56    1 C56
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H653    1 C65
CONECT      H54    1 C54
CONECT      H60    1 O60
CONECT      H53    1 C53
CONECT      H57    1 O57
CONECT      H13    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    SO1             77
HETSYN     SO1 SORDARIN
HETNAM     SO1 [1R-(1.ALPHA.,3A.BETA.,4.BETA.,4A.BETA.,7.BETA.,7A.ALPH
HETNAM   2 SO1 A.,8A.BETA.)]8A-[(6-DEOXY-4-O-METHYL-BETA-D-ALTROPYRANO
HETNAM   3 SO1 SYLOXY)METHYL]-4-FORMYL-4,4A,5,6,7,7A,8,8A-OCTAHYDRO-7-
HETNAM   4 SO1 METHYL-3-(1-METHYLETHYL)-1,4-METHANO-S-INDACENE-3A(1H)-
HETNAM   5 SO1 CARBOXYLIC ACID
FORMUL      SO1    C27 H42 O8

RESIDUE   SO2      3
CONECT      S      2 O1   O2
CONECT      O1     1 S
CONECT      O2     1 S
END   
HET    SO2              3
HETNAM     SO2 SULFUR DIOXIDE
FORMUL      SO2    O2 S1

RESIDUE   SO3      4
CONECT      S      3 O1   O2   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     1 S
END   
HET    SO3              4
HETNAM     SO3 SULFITE ION
FORMUL      SO3    O3 S1 2-

RESIDUE   SO4      5
CONECT      S      4 O1   O2   O3   O4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     1 S
END   
HET    SO4              5
HETNAM     SO4 SULFATE ION
FORMUL      SO4    O4 S1 2-

RESIDUE   SOA     18
CONECT      C4     3 C3   C5   C12
CONECT      C3     3 C4   C2   N11
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N11    3 C3  HNB1 HNB2
CONECT      C12    4 C4   O1  H121 H122
CONECT      O1     2 C12  HO1
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HNB1    1 N11
CONECT     HNB2    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO1    1 O1
END   
HET    SOA             18
HETNAM     SOA ISATOIC ANHYDRIDE
FORMUL      SOA    C7 H9 N1 O1

RESIDUE   SOC     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SE   HB2  HB3
CONECT      SE     4 CB   OD1  OD2  HE
CONECT      OD1    1 SE
CONECT      OD2    1 SE
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HE     1 SE
END   
HET    SOC             16
HETNAM     SOC DIOXYSELENOCYSTEINE
FORMUL      SOC    C3 H7 N1 O4 Se1

RESIDUE   SOD     75
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     4 C1   C6   C7   C8
CONECT      C3     4 C1   C9   C10  C11
CONECT      C4     3 C1   C12  C13
CONECT      C5     3 C1   O14  O15
CONECT      C6     4 C2   C10  C12  H6
CONECT      C7     4 C2   C16  H71  H72
CONECT      C8     4 C2   O17  H81  H82
CONECT      C9     4 C3   C16  C18  H9
CONECT      C10    4 C3   C6  H101 H102
CONECT      C11    3 C3   O19  H11
CONECT      C12    3 C4   C6   H12
CONECT      C13    4 C4   C20  C21  H13
CONECT      O14    2 C5   H14
CONECT      O15    1 C5
CONECT      C16    4 C7   C9   C22  H16
CONECT      O17    2 C8   C52
CONECT      C18    4 C9   C24 H181 H182
CONECT      O19    1 C11
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      C22    4 C16  C24  C25  H22
CONECT      C24    4 C18  C22  CL5  H24
CONECT      C25    4 C22 H251 H252 H253
CONECT      C52    4 O17  C53  O56  H52
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55  C64  H54
CONECT      C55    4 C54  C56  O64  H55
CONECT      C56    4 C55  O56  C61  H56
CONECT      O56    2 C52  C56
CONECT      C61    4 C56 H611 H612 H613
CONECT      O64    2 C55  C65
CONECT      C65    4 O64  C64 H651 H652
CONECT      CL5    1 C24
CONECT      C64    3 C54  C65  C70
CONECT      C70    3 C64 H701 H702
CONECT      H14    1 O14
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H16    1 C16
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H52    1 C52
CONECT      H56    1 C56
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT      H54    1 C54
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H13    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    SOD             75
HETNAM     SOD (1S,4S,5S,6R,9S,11S)-6-CHLORO-9-FORMYL-13-ISOPROPYL-5-M
HETNAM   2 SOD ETHYL-2-({[(3AR,5R,7R ,7AS)-7-METHYL-3-METHYLENEHEXAHYD
HETNAM   3 SOD RO-2H-FURO[2,3-C]PYRAN-5-YL]OXY}METHYL)TETR ACYCLO[7.4.
HETNAM   4 SOD 0.02,11.04,8]TRIDEC-12-ENE-1-CARBOXYLIC ACI
FORMUL      SOD    C29 H39 Cl1 O6

RESIDUE   SOG     48
CONECT      C1     4 C2   S1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1'    4 C2'  S1  H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      S1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    SOG             48
HETSYN     SOG 1-S-OCTYL-BETA-D-THIOGLUCOSIDE
HETNAM     SOG 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-
HETNAM   2 SOG TRIOL
FORMUL      SOG    C14 H28 O5 S1

RESIDUE   SOH      6
CONECT      S      4 O1   O2   O3   O4
CONECT      O1     2 S    HO1
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     1 S
CONECT      HO1    1 O1
END   
HET    SOH              6
HETSYN     SOH HYDROSULFATE ION
HETNAM     SOH HYDROGEN SULFATE
FORMUL      SOH    H1 O4 S1 1-

RESIDUE   SOM      9
CONECT      P1     4 O1   O2   C1   HP1
CONECT      O1     2 P1   HO1
CONECT      O2     1 P1
CONECT      C1     4 P1   H11  H12  H13
CONECT      HP1    1 P1
xxCONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    SOM              9
HETNAM     SOM METHYL PHOSPHINIC ACID
FORMUL      SOM    C1 H5 O2 P1

RESIDUE   SON     42
CONECT      PB     4 O1B  O2B  O3B  CB
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT      CB     4 PB   CA   HB1  HB2
CONECT      CA     3 CB   OA   O5'
CONECT      OA     1 CA
CONECT      O5'    2 CA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    SON             42
HETNAM     SON ADENOSINE PHOSPHONOACETIC ACID
FORMUL      SON    C12 H16 N5 O8 P1

RESIDUE   SOP     92
CONECT      N6     3 C6  HN61 HN62
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      P3     4 O3'  O32  O33  O31
CONECT      O32    2 P3  HO32
CONECT      O33    2 P3  HO33
CONECT      O31    1 P3
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    2 P1  HO11
CONECT      O12    1 P1
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    2 P2  HO21
CONECT      O22    1 P2
CONECT      O7     2 P2   CP9
CONECT      CP9    4 O7   CP8 HP91 HP92
CONECT      CP8    4 CP9  CPB  CPA  CP7
CONECT      CPB    4 CP8 HPB1 HPB2 HPB3
CONECT      CPA    4 CP8 HPA1 HPA2 HPA3
CONECT      CP7    4 CP8  OP3  CP6  HP7
CONECT      OP3    2 CP7 HOP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5 HNP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2 HNP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CA1
CONECT      CA1    4 S    CA2 HA11 HA12
CONECT      CA2    3 CA1  OA1  CA3
CONECT      OA1    1 CA2
CONECT      CA3    4 CA2 HA31 HA32 HA33
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
xxCONECT     HO32    1 O32
xxCONECT     HO33    1 O33
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO11    1 O11
xxCONECT     HO21    1 O21
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT     HPB3    1 CPB
CONECT     HPA1    1 CPA
CONECT     HPA2    1 CPA
CONECT     HPA3    1 CPA
CONECT      HP7    1 CP7
CONECT     HOP3    1 OP3
CONECT     HNP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HNP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
END   
HET    SOP             92
HETSYN     SOP S-(2-OXOPROPYL)-COENZYME A
HETNAM     SOP [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P
HETNAM   2 SOP HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY-
HETNAM   3 SOP 2,2-DIMETHYL-4-OXO-4-{[3-OXO-3-({2-[(2-OXOPROPYL)THIO]E
HETNAM   4 SOP THYL}AMINO)PROPYL]AMINO}BUTYL DIHYDROGEN DIPHOSPHATE
FORMUL      SOP    C24 H40 N7 O17 P3 S1

RESIDUE   SOR     26
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    SOR             26
HETNAM     SOR D-SORBITOL
FORMUL      SOR    C6 H14 O6

RESIDUE   SOT     18
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   S
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      S      4 N4   O1S  O2S  HS1
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HS1    1 S
END   
HET    SOT             18
HETNAM     SOT N-HYDROSULFONYLMORPHOLINE
FORMUL      SOT    C4 H9 N1 O3 S1

RESIDUE   SOX     44
CONECT      O8     1 C7
CONECT      C7     3 O8   N4   C6
CONECT      N4     3 C7   C3   C5
CONECT      C3     4 N4   C11  C2   H3
CONECT      C11    3 C3   O13  O12
CONECT      O13    1 C11
CONECT      O12    2 C11  H12
CONECT      C2     4 C3   C10  C9   S1
CONECT      C10    4 C2  H101 H102 H103
CONECT      C9     4 C2  H9C1 H9C2 H9C3
CONECT      S1     4 C2   C5   O5   HS
CONECT      C5     4 N4   S1   C6   H5
CONECT      C6     4 C7   C5   N14  H6
CONECT      N14    3 C6   C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      O5     2 S1   HO5
CONECT      H3     1 C3
xxCONECT      H12    1 O12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      HS     1 S1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO5    1 O5
END   
HET    SOX             44
HETSYN     SOX OXIDISED PENICILLIN G
HETNAM     SOX N-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-DIMETHY
HETNAM   2 SOX L-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT-6-YL]-2
HETNAM   3 SOX -PHENYLACETAMIDE
FORMUL      SOX    C16 H20 N2 O5 S1

RESIDUE   SOY     61
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   C1
CONECT      C1     3 OG   O2   C3
CONECT      O2     1 C1
CONECT      C3     4 C1   C4   N14  H3
CONECT      C4     4 C3   S5   N13  H4
CONECT      S5     2 C4   C6
CONECT      C6     4 S5   C7   C8   C9
CONECT      C7     4 C6  H7C1 H7C2 H7C3
CONECT      C8     4 C6  H8C1 H8C2 H8C3
CONECT      C9     4 C6   C10  N13  H9
CONECT      C10    3 C9   O12  O11
CONECT      O12    1 C10
CONECT      O11    2 C10  H11
CONECT      N13    3 C4   C9   H13
CONECT      N14    3 C3   C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  O20
CONECT      C19    4 C18 H191 H192 H193
CONECT      O20    2 C18  N21
CONECT      N21    2 O20  C22
CONECT      C22    3 C17  N21  C23
CONECT      C23    3 C22  C28  C24
CONECT      C28    3 C23  C27  H28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C28  C26  H27
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H9     1 C9
xxCONECT      H11    1 O11
CONECT      H13    1 N13
CONECT      H14    1 N14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H28    1 C28
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      HXT    1 OXT
END   
HET    SOY             61
HETNAM     SOY OXACILLIN-ACYLATED SERINE
FORMUL      SOY    C22 H26 N4 O8 S1

RESIDUE   SP0     41
CONECT      C22    3 C23  C21  H22
CONECT      C23    3 C22  F40  C24
CONECT      F40    1 C23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C21  H26
CONECT      C21    3 C22  C26  S18
CONECT      S18    4 C21  O19  O20  N17
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      N17    3 S18  C9   H17
CONECT      C9     3 N17  C10  N8
CONECT      C10    3 C9   C6   H10
CONECT      C6     3 C10  C4   N7
CONECT      C4     3 C6   C5   S3
CONECT      C5     3 C4   C1   H5
CONECT      C1     3 C5   C2   H1
CONECT      C2     3 C1   S3   H2
CONECT      S3     2 C4   C2
CONECT      N7     2 C6   N8
CONECT      N8     3 C9   N7   C11
CONECT      C11    3 N8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  F27  C15
CONECT      F27    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H17    1 N17
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    SP0             41
HETNAM     SP0 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL
HETNAM   2 SP0 -5-YL]BENZENESULFONAMIDE
FORMUL      SP0    C19 H13 F2 N3 O2 S2

RESIDUE   SP1     34
CONECT      P      4 S1P  O2P  O5'  O3'
CONECT      S1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    SP1             34
HETSYN     SP1 SP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE
HETNAM     SP1 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D
HETNAM   2 SP1 ][1,3,2]DIOXAPHOSPHININE-2,7-DIOL
FORMUL      SP1    C10 H12 N5 O5 P1 S1

RESIDUE   SP2    104
CONECT      CMA    4 O1  HMA1 HMA2 HMA3
CONECT      O1     2 CMA  C1
CONECT      C1     4 O1   CM1  CM2  C2
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C1  HM21 HM22 HM23
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   CM3  C6
CONECT      CM3    4 C5  HM31 HM32 HM33
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   CM4  C10
CONECT      CM4    4 C9  HM41 HM42 HM43
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  CM5  C14
CONECT      CM5    4 C13 HM51 HM52 HM53
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  CM6  C19
CONECT      CM6    4 C18 HM61 HM62 HM63
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  CM7  C23
CONECT      CM7    4 C22 HM71 HM72 HM73
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  CM8  C27
CONECT      CM8    4 C26 HM81 HM82 HM83
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  CMB  CM9
CONECT      CMB    4 C30 HMB1 HMB2 HMB3
CONECT      CM9    4 C30 HM91 HM92 HM93
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HM91    1 CM9
CONECT     HM92    1 CM9
CONECT     HM93    1 CM9
END   
HET    SP2            104
HETNAM     SP2 3,4-DIHYDROSPHEROIDENE
FORMUL      SP2    C41 H62 O1

RESIDUE   SP3     47
CONECT      C30    3 C31  C29  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  F35  C33
CONECT      F35    1 C32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C29  H34
CONECT      C29    3 C30  C34  N8
CONECT      N8     3 C29  N7   C9
CONECT      N7     2 N8   C6
CONECT      C6     3 N7   C3   C10
CONECT      C3     3 C6   C2   S4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C5   H1
CONECT      C5     3 C1   S4   H5
CONECT      S4     2 C3   C5
CONECT      C10    3 C6   C9   H10
CONECT      C9     3 N8   C10  N11
CONECT      N11    3 C9   S12  H11
CONECT      S12    4 N11  O13  O14  C15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      C15    3 S12  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C25  C18
CONECT      C25    4 C19  F28  F26  F27
CONECT      F28    1 C25
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  C21
CONECT      C21    4 C17  F24  F22  F23
CONECT      F24    1 C21
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H18    1 C18
END   
HET    SP3             47
HETNAM     SP3 N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3,
HETNAM   2 SP3 5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE
FORMUL      SP3    C21 H12 F7 N3 O2 S2

RESIDUE   SP6     44
CONECT      N1     3 C5   C6   C3
CONECT      C4     4 C21  N6   H41  H42
CONECT      C5     3 N1   O2   N6
CONECT      C6     3 N1   C8   H61
CONECT      C7     3 C8   O3   O4
CONECT      C8     3 C6   C7   S1
CONECT      C10    3 C13  C19  H10
CONECT      C13    3 C10  C15  H13
CONECT      C15    3 C13  C21  H15
CONECT      C17    3 C21  C19  H17
CONECT      C20    3 C11  C16  C14
CONECT      C21    3 C4   C15  C17
CONECT      O3     1 C7
CONECT      O4     2 C7   C11
CONECT      C11    4 C20  O4  H111 H112
CONECT      C16    3 C20  C18  H16
CONECT      C18    3 C16  C9   H18
CONECT      C14    3 C20  C12  H14
CONECT      C12    3 C14  C9   H12
CONECT      C9     3 C18  C12  H9
CONECT      C3     3 N1   S1   C2
CONECT      S1     2 C8   C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O1   N6
CONECT      O1     1 C1
CONECT      O2     1 C5
CONECT      N6     3 C4   C5   C1
CONECT      C19    3 C10  C17  H19
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H2     1 C2
CONECT      H19    1 C19
END   
HET    SP6             44
HETNAM     SP6 BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[
HETNAM   2 SP6 3,2-C]PYRIMIDINE-2-CARBOXYLATE
FORMUL      SP6    C21 H16 N2 O4 S1

RESIDUE   SPA     15
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      C6     4 C2   C7   H61  H62
CONECT      C7     3 C6   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
END   
HET    SPA             15
HETNAM     SPA THIOPHENEACETIC ACID
FORMUL      SPA    C6 H6 O2 S1

RESIDUE   SPB     42
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11 H10C
CONECT      C11    3 C10  C12 H11C
CONECT      C12    3 C11  C13  N15
CONECT      C13    3 C12  C14 H13C
CONECT      C14    3 C9   C13 H14C
CONECT      N15    3 C12  C16 H15N
CONECT      C16    3 N15  C17  O22
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  O21  O23
CONECT      O21    1 C20
CONECT      O22    1 C16
CONECT      O23    2 C20 H23O
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     H10C    1 C10
CONECT     H11C    1 C11
CONECT     H13C    1 C13
CONECT     H14C    1 C14
CONECT     H15N    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
xxCONECT     H23O    1 O23
END   
HET    SPB             42
HETSYN     SPB 5-OXO-5-({4-[(E)-2-PHENYLVINYL]PHENYL}AMINO)PENTANOIC A
HETSYN   2 SPB CID; N-(TRANS-4-STILBENYL)-5-AMINO-5-OXO-PENTANOIC ACID
HETNAM     SPB 4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID
FORMUL      SPB    C19 H19 N1 O3

RESIDUE   SPC     42
CONECT      C1     3 C2   C6   S11
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4  HC31
CONECT      C4     3 C3   C5   O35
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C1   C5  HC61
CONECT      S11    4 C1   O12  O13  N14
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      O35    2 C4   C8
CONECT      C8     4 O35 HC81 HC82 HC83
CONECT      N14    3 S11  C15  C18
CONECT      C15    4 N14  C16  C29 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  N23 H171
CONECT      C29    3 C15  O31  N32
CONECT      O31    1 C29
CONECT      N32    3 C29  O33  H32
CONECT      O33    2 N32  H33
CONECT      C18    4 N14  C17 H181 H182
CONECT      N23    3 C17  O24 H231
CONECT      O24    2 N23  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT      H32    1 N32
CONECT      H33    1 O33
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 N23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    SPC             42
HETNAM     SPC N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-METHOXYI
HETNAM   2 SPC MINO)PYRROLIDINE-2R-CARBOXAMIDE
FORMUL      SPC    C13 H19 N3 O6 S1

RESIDUE   SPD     29
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    SPD             29
HETSYN     SPD N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE; PA(34)
HETNAM     SPD SPERMIDINE
FORMUL      SPD    C7 H19 N3

RESIDUE   SPE     37
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12 HN31 HN32
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN31    1 N13
CONECT     HN32    1 N13
END   
HET    SPE             37
HETNAM     SPE THERMINE
FORMUL      SPE    C9 H24 N4

RESIDUE   SPF    107
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H3
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H2
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H1
CONECT      C3B    4 C2B  O3B  C4B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    2 P3B  HO7
CONECT      O8A    1 P3B
CONECT      O9A    2 P3B  HO9
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    2 P1A  HO1
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A  HO4
CONECT      O5A    1 P2A
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP  CAP  H12
CONECT      CDP    4 CBP  H11 H12X  H13
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  CCP  OAP  C9P
CONECT      OAP    2 CAP  H10
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C9
CONECT      C1     3 C2   C6   O12
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O13
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 S1P  C8   O10
CONECT      O10    1 C9
CONECT      O11    2 C2   C11
CONECT      C11    4 O11 H111 H112 H113
CONECT      O12    2 C1   H6
CONECT      O13    2 C6   C13
CONECT      C13    4 O13 H131 H132 H133
CONECT      H3     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H2     1 C8A
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H1     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO7    1 O7A
xxCONECT      HO9    1 O9A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO1    1 O1A
xxCONECT      HO4    1 O4A
CONECT      H12    1 CCP
CONECT      H11    1 CDP
CONECT     H12X    1 CDP
CONECT      H13    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    SPF            107
HETNAM     SPF SINAPOYL COENZYME A
FORMUL      SPF    C32 H44 N7 O20 P3 S1

RESIDUE   SPG     42
CONECT      P      4 O1P  O2P  O3P  S6
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      S6     2 P    C6
CONECT      O1A    1 PA
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA  HOA3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 S6   C5   N1
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOA2    1 O2A
xxCONECT     HOA3    1 O3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    SPG             42
HETNAM     SPG 2-DEAMINO-6-DEOXY-6THIOPHOSPHITE-5'-PHOSPHATE GUANOSINE
FORMUL      SPG    C10 H15 N4 O10 P2 S1 1+

RESIDUE   SPH     58
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    SPH             58
HETNAM     SPH SPHINGOSINE
FORMUL      SPH    C18 H37 N1 O2

RESIDUE   SPI     54
CONECT      S1     4 O1   O2   C1   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4  HC31
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C1   C5  HC61
CONECT      O3     2 C4   C7
CONECT      C7     4 O3  HC71 HC72 HC73
CONECT      N1     3 S1   C8   C11
CONECT      C8     4 N1   C9   C20 HC81
CONECT      C9     4 C8   N2  HC91 HC92
CONECT      N2     3 C9   C10  C12
CONECT      C10    4 N2   C11 H101 H102
CONECT      C11    4 N1   C10 H111 H112
CONECT      C12    3 N2   O4   O5
CONECT      O4     1 C12
CONECT      O5     2 C12  C13
CONECT      C13    4 O5   C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C20    3 C8   NA   OB
CONECT      NA     3 C20  OA   HNA
CONECT      OA     2 NA   HOA
CONECT      OB     1 C20
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC81    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT      HNA    1 NA
CONECT      HOA    1 OA
END   
HET    SPI             54
HETNAM     SPI N-HYDROXY-1-(4-METHOXYPHENYL)SULFONYL-4-BENZYLOXYCARBON
HETNAM   2 SPI YL-PIPERAZINE-2-CARBOXAMIDE
FORMUL      SPI    C20 H23 N3 O7 S1

RESIDUE   SPK     44
CONECT      N1     4 C2   H1A  H1B  H1C
CONECT      C2     4 N1   C3   H2A  H2B
CONECT      C3     4 C2   C4   H3A  H3B
CONECT      C4     4 C3   N5   H4A  H4B
CONECT      N5     4 C4   C6   H5A  H5B
CONECT      C6     4 N5   C7   H6A  H6B
CONECT      C7     4 C6   C8   H7A  H7B
CONECT      C8     4 C7   C9   H8A  H8B
CONECT      C9     4 C8   N10  H9A  H9B
CONECT      N10    4 C9   C11 H101 H102
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    4 C13 H141 H142 H143
CONECT      H1A    1 N1
CONECT      H1B    1 N1
CONECT      H1C    1 N1
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5A    1 N5
CONECT      H5B    1 N5
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H143    1 N14
END   
HET    SPK             44
HETNAM     SPK SPERMINE (FULLY PROTONATED FORM)
FORMUL      SPK    C10 H30 N4 4+

RESIDUE   SPL     81
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C19  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 N2   O19  C20
CONECT      O19    1 C19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    SPL             81
HETSYN     SPL CERAMIDE
HETNAM     SPL OCTANOIC ACID (2-HYDROXY-1-HYDROXYMETHYL-HEPTADEC-3-ENY
HETNAM   2 SPL L)-AMIDE
FORMUL      SPL    C26 H51 N1 O3

RESIDUE   SPM     40
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9   C11  HN0
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13 HN41 HN42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN41    1 N14
CONECT     HN42    1 N14
END   
HET    SPM             40
HETNAM     SPM SPERMINE
FORMUL      SPM    C10 H26 N4

RESIDUE   SPN    113
CONECT      CMA    4 O1  HMA1 HMA2 HMA3
CONECT      O1     2 CMA  C1
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C1  HM21 HM22 HM23
CONECT      C1     4 O1   CM1  CM2  C2
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   CM3  C6
CONECT      CM3    4 C5  HM31 HM32 HM33
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   CM4  C10
CONECT      CM4    4 C9  HM41 HM42 HM43
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  CM5  C14
CONECT      CM5    4 C13 HM51 HM52 HM53
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  CM6  C19
CONECT      CM6    4 C18 HM61 HM62 HM63
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  CM7  C23  H22
CONECT      CM7    4 C22 HM71 HM72 HM73
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  CM8  C27
CONECT      CM8    4 C26 HM81 HM82 HM83
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  CM9  CMB
CONECT      CM9    4 C30 HM91 HM92 HM93
CONECT      CMB    4 C30 HMB1 HMB2 HMB3
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     HM91    1 CM9
CONECT     HM92    1 CM9
CONECT     HM93    1 CM9
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
END   
HET    SPN            113
HETNAM     SPN SPEROIDENONE
FORMUL      SPN    C41 H70 O2

RESIDUE   SPO    102
CONECT      CM1    4 O1  HM11 HM12 HM13
CONECT      O1     2 CM1  C1
CONECT      C1     4 O1   C2   C3   C4
CONECT      C2     4 C1  H21A H22A  H23
CONECT      C3     4 C1   H31 H32A  H33
CONECT      C4     4 C1   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C40
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    SPO            102
HETNAM     SPO SPHEROIDENE
FORMUL      SPO    C41 H60 O1

RESIDUE   SPP     60
CONECT      C2     3 C3   N1   N7
CONECT      C3     3 C2   C4   N
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      C8     4 C9   N7   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      C11    4 C12  N10 H111 H112
CONECT      C12    4 C11  N7  H121 H122
CONECT      C      3 C14  N10  O
CONECT      C14    3 C    C15  N13
CONECT      C15    3 C14  C21  H15
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  ND
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N13
CONECT      C21    3 C15  C16  C20
CONECT      CA     4 CB   CC   N    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      CC     4 CA   HC1  HC2  HC3
CONECT      CE     4 S    HE1  HE2  HE3
CONECT      N      3 C3   CA   HN
CONECT      N1     2 C2   C6
CONECT      N7     3 C2   C8   C12
CONECT      N10    3 C9   C11  C
CONECT      N13    3 C14  C20  HN3
CONECT      ND     3 C17  S    HND
CONECT      O      1 C
CONECT      OS1    1 S
CONECT      OS2    1 S
CONECT      S      4 CE   ND   OS1  OS2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HC3    1 CC
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HN     1 N
CONECT      HN3    1 N13
CONECT      HND    1 ND
END   
HET    SPP             60
HETNAM     SPP (1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METH
HETNAM   2 SPP YLAMINO)PYRIDINYL]PIPERAZINE
FORMUL      SPP    C22 H28 N6 O3 S1

RESIDUE   SPQ     42
CONECT      O6P    2 P2   H6P
CONECT      P2     4 O6P  O4P  O5P  O10
CONECT      O4P    2 P2   H4P
CONECT      O5P    1 P2
CONECT      O10    2 P2   C9
CONECT      C9     4 O10  C8   C10  O3
CONECT      C8     3 C9   O2'  O9
CONECT      O2'    2 C8   H2'
CONECT      O9     1 C8
CONECT      C10    4 C9   F   H101 H102
CONECT      F      1 C10
CONECT      O3     2 C9   C5
CONECT      C5     4 O3   C4   C6   H5
CONECT      C4     4 C5   O2   C3   H4
CONECT      O2     2 C4   HO2
CONECT      C6     4 C5   C1   H61  H62
CONECT      C1     3 C6   C7   C2
CONECT      C7     3 C1   O5   O4
CONECT      O5     2 C7   HO5
CONECT      O4     1 C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C4   C2   O1   H3
CONECT      O1     2 C3   P1
CONECT      P1     4 O1   O3P  O2P  O1P
CONECT      O3P    2 P1   H3P
CONECT      O2P    2 P1   H2P
CONECT      O1P    1 P1
xxCONECT      H6P    1 O6P
xxCONECT      H4P    1 O4P
CONECT      H2'    1 O2'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO2    1 O2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      H3     1 C3
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
END   
HET    SPQ             42
HETNAM     SPQ (3R,4S,5R)-5-{[(1R)-1-CARBOXY-2-FLUORO-1-(PHOSPHONOOXY)
HETNAM   2 SPQ ETHYL]OXY}-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-C
HETNAM   3 SPQ ARBOXYLIC ACID
FORMUL      SPQ    C10 H15 F1 O14 P2

RESIDUE   SPR    133
CONECT      C18    4 C19  C6  H181 H182
CONECT      C19    3 C18  O19  H19
CONECT      O19    1 C19
CONECT      C1     3 C2   O1   O15
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O1A  H5
CONECT      C6     4 C18  C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C20  H8
CONECT      C9     4 C8   C10  O1C  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 O4  H171 H172 H173
CONECT      C20    4 C8  H201 H202 H203
CONECT      O1     1 C1
CONECT      O3     2 C3   HO3
CONECT      O15    2 C1   C15
CONECT      O4     2 C4   C17
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  N3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      C7A    4 N3A H7A1 H7A2 H7A3
CONECT      C8A    4 N3A H8A1 H8A2 H8A3
CONECT      O1A    2 C5   C1A
CONECT      O2A    2 C2A HO2A
CONECT      N3A    3 C3A  C7A  C8A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  C7B  O3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      C7B    4 C3B H7B1 H7B2 H7B3
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT      C1C    4 C2C  O1C  O5C H1C1
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C  N4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C H6C1 H6C2 H6C3
CONECT      C7C    4 N4C H7C1 H7C2 H7C3
CONECT      C8C    4 N4C H8C1 H8C2 H8C3
CONECT      O1C    2 C9   C1C
CONECT      N4C    3 C4C  C7C  C8C
CONECT      O5C    2 C1C  C5C
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO3    1 O3
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT     HO2A    1 O2A
CONECT      H1B    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H7B3    1 C7B
CONECT     HO3B    1 O3B
CONECT     HO4B    1 O4B
CONECT     H1C1    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H6C3    1 C6C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT     H7C3    1 C7C
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
CONECT     H8C3    1 C8C
END   
HET    SPR            133
HETNAM     SPR SPIRAMYCIN I
FORMUL      SPR    C43 H74 N2 O14

RESIDUE   SPS     42
CONECT      C1     3 O1   N2   C6
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   O3   N4
CONECT      O3     1 C3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C7   C6
CONECT      C7     4 C5   H71  H72  H73
CONECT      C6     3 C1   C5   C8
CONECT      C8     3 C6   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   O10  N11
CONECT      O10    1 C10
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  C13  C14 H121
CONECT      C13    4 C12  O13 H131 H132
CONECT      O13    2 C13 HO13
CONECT      C14    4 C12  S15 H141 H142
CONECT      S15    3 C14  O15  C16
CONECT      O15    1 S15
CONECT      C16    4 S15  S17 H161 H162
CONECT      S17    2 C16  C18
CONECT      C18    4 S17 H181 H182 H183
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     HN11    1 N11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HO13    1 O13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    SPS             42
HETNAM     SPS SPARSOMYCIN
FORMUL      SPS    C13 H19 N3 O5 S2

RESIDUE   SPT     36
CONECT      S5'    2 C5'  P
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 S5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      P      4 S5'  OP3  OP1  OP2
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    SPT             36
HETNAM     SPT 5'-THIO-THYMIDINE PHOSPHONIC ACID
FORMUL      SPT    C10 H15 N2 O7 P1 S1

RESIDUE   SPV     14
CONECT      C1     3 O1   O2'  C2
CONECT      O1     1 C1
CONECT      O2'    2 C1  H2'O
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   S    H31  H32
CONECT      O2     1 C2
CONECT      S      4 C3   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    2 S   H2SO
CONECT      O3S    1 S
CONECT     H2'O    1 O2'
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H2SO    1 O2S
END   
HET    SPV             14
HETNAM     SPV SULFOPYRUVATE
FORMUL      SPV    C3 H4 O6 S1

RESIDUE   SPW     44
CONECT      N1     4 C2   D1A  D1B  D1C
CONECT      C2     4 N1   C3   H2A  H2B
CONECT      C3     4 C2   C4   H3A  H3B
CONECT      C4     4 C3   N5   H4A  H4B
CONECT      N5     4 C4   C6   D5A  D5B
CONECT      C6     4 N5   C7   H6A  H6B
CONECT      C7     4 C6   C8   H7A  H7B
CONECT      C8     4 C7   C9   H8A  H8B
CONECT      C9     4 C8   N10  H9A  H9B
CONECT      N10    4 C9   C11  DXT  DXU
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    4 C13  DXX  DXY  DXZ
CONECT      D1A    1 N1
CONECT      D1B    1 N1
CONECT      D1C    1 N1
CONECT      D5A    1 N5
CONECT      D5B    1 N5
CONECT      DXT    1 N10
CONECT      DXU    1 N10
CONECT      DXX    1 N14
CONECT      DXY    1 N14
CONECT      DXZ    1 N14
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    SPW             44
HETSYN     SPW SPERMINE (FULLY DEUTERATED FORM)
HETNAM     SPW N,N'-BIS(3-AMMONIOPROPYL)BUTANE-1,4-DIAMINIUM
FORMUL      SPW    C10 H20 N4 4+

RESIDUE   SPX    153
CONECT      O40    1 C40
CONECT      C40    3 O40  C39  O11
CONECT      C39    3 C40  C9   H39
CONECT      C9     3 C39  C10  C8
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  H5
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   O7   C6   H7
CONECT      O7     2 C7   C48
CONECT      C48    4 O7  H481 H482 H483
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     3 C6   C38  C4
CONECT      C38    4 C5  H381 H382 H383
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O1   O25
CONECT      O1     1 C1
CONECT      O25    2 C1   C25
CONECT      O11    2 C40  C11
CONECT      C11    4 C10  O11  C12  H11
CONECT      C12    4 C11  C41  C13  H12
CONECT      C41    4 C12 H411 H412 H413
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  C49
CONECT      C49    4 O13 H491 H492 H493
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O15  C16  H15
CONECT      O15    2 C15  C50
CONECT      C50    4 O15 H501 H502 H503
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    4 C17  C42  C19  H18
CONECT      C42    4 C18 H421 H422 H423
CONECT      C19    4 C18  O19  C20  H19
CONECT      O19    2 C19  H1
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21  C51
CONECT      C51    4 O21 H511 H512 H513
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  C43  C25  H24
CONECT      C43    4 C24 H431 H432 H433
CONECT      C25    4 O25  C24  C26  H25
CONECT      C26    4 C25  C44  C27  H26
CONECT      C44    4 C26 H441 H442 H443
CONECT      C27    4 C26  O27  C28  H27
CONECT      O27    2 C27  C52
CONECT      C52    4 O27 H521 H522 H523
CONECT      C28    4 C27  C45  C29  H28
CONECT      C45    4 C28 H451 H452 H453
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C46  C33  H32
CONECT      C46    4 C32 H461 H462 H463
CONECT      C33    4 C32  O33  C34  H33
CONECT      O33    2 C33  C53
CONECT      C53    4 O33 H531 H532 H533
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N36  H36
CONECT      N36    3 C36  C47  C37
CONECT      C47    4 N36 H471 H472 H473
CONECT      C37    3 N36  O37  H37
CONECT      O37    1 C37
CONECT      H39    1 C39
CONECT      H10    1 C10
CONECT      H5     1 O10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H13    1 C13
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H19    1 C19
CONECT      H1     1 O19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H27    1 C27
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H28    1 C28
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 C32
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H33    1 C33
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H37    1 C37
END   
HET    SPX            153
HETSYN     SPX N-((4R,5R,9S,10S,11S,E)-11-((3R,5Z,7Z,11S,12S,13Z,15R,1
HETSYN   2 SPX 7S,18S,19Z,21S,23S,24R,25S,29S)-17,29-DIHYDROXY-3,15,21
HETSYN   3 SPX ,23-TETRAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,2
HETSYN   4 SPX 6-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-
HETSYN   5 SPX 11-YL)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXODODEC-1-ENYL)-N
HETSYN   6 SPX -METHYLFORMAMIDE
HETNAM     SPX SPHINXOLIDE B
FORMUL      SPX    C53 H85 N1 O14

RESIDUE   SPY     14
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      S      4 C4   O1S  O2S  HS1
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HS1    1 S
END   
HET    SPY             14
HETNAM     SPY 4-HYDROSULFONYLPYRIDINE
FORMUL      SPY    C5 H5 N1 O2 S1

RESIDUE    SQ     23
CONECT      O1     1 C2
CONECT      O2     1 C3
CONECT      N1     3 C1   C6   H1
CONECT      N2     3 C4   C5   H3
CONECT      C1     4 N1   C2   C4   H2
CONECT      C2     3 O1   C1   C3
CONECT      C3     3 O2   C2   C4
CONECT      C4     4 N2   C1   C3   H4
CONECT      C5     4 N2   H10  H11  H12
CONECT      C6     4 N1   C7   H5   H6
CONECT      C7     4 C6   H7   H8   H9
CONECT      H1     1 N1
CONECT      H3     1 N2
CONECT      H2     1 C1
CONECT      H4     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
END   
HET    SQ              23
HETSYN     SQ  SQUARIC ACID
HETNAM     SQ  3-ETHYLAMINO-4-METHYLAMINO-CYCLOBUTANE-1,2-DIONE
FORMUL      SQ     C7 H12 N2 O2

RESIDUE   SQA     81
CONECT      C1     4 N2  H1C1 H1C2 H1C3
CONECT      N2     3 C1   C3   C25
CONECT      C3     4 N2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     3 C5   C7   C26
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    3 C9   C11  C27
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C28
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C29
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C30
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 N2  H251 H252 H253
CONECT      C26    4 C6  H261 H262 H263
CONECT      C27    4 C10 H271 H272 H273
CONECT      C28    4 C15 H281 H282 H283
CONECT      C29    4 C19 H291 H292 H293
CONECT      C30    4 C23 H301 H302 H303
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    SQA             81
HETSYN     SQA (4E,8E,12Z,16Z)-N,N,4,8,13,17,21-HEPTAMETHYLDOCOSA-4,8,
HETSYN   2 SQA 12,16,20-PENTAEN-1-AMINE
HETNAM     SQA 2-AZASQUALENE
FORMUL      SQA    C29 H51 N1

RESIDUE   SQD    132
CONECT      O6     2 C44  C1
CONECT      C44    4 O6   C45 H441 H442
CONECT      C45    4 C44  C46  O47  H45
CONECT      C46    4 C45  O48 H461 H462
CONECT      O47    2 C45  C7
CONECT      C7     3 O47  O49  C8
CONECT      O49    1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      O48    2 C46  C23
CONECT      C23    3 O48  O10  C24
CONECT      O10    1 C23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37 H381 H382 H383
CONECT      C1     4 O6   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   S    H61  H62
CONECT      O5     2 C1   C5
CONECT      S      4 C6   O7   O8   O9
CONECT      O7     1 S
CONECT      O8     2 S    HO8
CONECT      O9     1 S
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H45    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO8    1 O8
END   
HET    SQD            132
HETSYN     SQD SULFOQUINOVOSYLDIACYLGLYCEROL
HETNAM     SQD 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOS
HETNAM   2 SQD YL]-SN-GLYCEROL
FORMUL      SQD    C41 H78 O12 S1

RESIDUE   SQU     83
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C9   H71  H72
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C20 H181 H182
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C25 H231 H232
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    SQU             83
HETSYN     SQU LIPID FRAGMENT
HETNAM     SQU 2,10,23-TRIMETHYL-TETRACOSANE
FORMUL      SQU    C27 H56

RESIDUE    SR      1
END   
HET    SR               1
HETNAM     SR  STRONTIUM ION
FORMUL      SR     Sr1 2+

RESIDUE   SR1     23
CONECT      CS     4 S    HS1  HS2  HS3
CONECT      S      2 CS   C5'
CONECT      C5'    4 S    C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  O1'  C2'  H1'
CONECT      O1'    2 C1' HO'1
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HO'1    1 O1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
END   
HET    SR1             23
HETNAM     SR1 5-S-METHYL-5-THIO-ALPHA-D-RIBOFURANOSE
FORMUL      SR1    C6 H12 O4 S1

RESIDUE   SRA     37
CONECT      P      4 OP1  S2P  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      S2P    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O2'    2 C2' HO2'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT     HO2'    1 O2'
END   
HET    SRA             37
HETNAM     SRA ADENOSINE -5'-THIO-MONOPHOSPHATE
FORMUL      SRA    C10 H14 N5 O6 P1 S1

RESIDUE   SRB     37
CONECT      C1     3 C2   C6   C7'
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C3   C9   H10
CONECT      C7'    4 C1   C8' H7'1 H7'2
CONECT      C8'    4 C7'  N    B    H8'
CONECT      C9'    4 C   H9'1 H9'2 H9'3
CONECT      C      3 C9'  N    O
CONECT      N      3 C8'  C    HN
CONECT      O      1 C
CONECT      O1B    2 B   HOB1
CONECT      O2B    2 B   HOB2
CONECT      O3B    2 B   HOB3
CONECT      B      4 C8'  O1B  O2B  O3B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      HN     1 N
CONECT     HOB1    1 O1B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
END   
HET    SRB             37
HETNAM     SRB L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID
FORMUL      SRB    C14 H17 B1 N1 O4 1-

RESIDUE   SRD     37
CONECT      C1     3 C2   C6   C7'
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C3   C9   H10
CONECT      C7'    4 C1   C8' H7'1 H7'2
CONECT      C8'    4 C7'  N    B    H8'
CONECT      C9'    4 C   H9'1 H9'2 H9'3
CONECT      C      3 C9'  N    O
CONECT      N      3 C8'  C    HN
CONECT      O      1 C
CONECT      O1B    2 B   HOB1
CONECT      O2B    2 B   HOB2
CONECT      O3B    2 B   HOB3
CONECT      B      4 C8'  O1B  O2B  O3B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      HN     1 N
CONECT     HOB1    1 O1B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
END   
HET    SRD             37
HETNAM     SRD D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID
FORMUL      SRD    C14 H17 B1 N1 O4 1-

RESIDUE   SRI     12
CONECT      OXT    1 C
CONECT      C      3 OXT  O    CA
CONECT      O      2 C    HO
CONECT      CA     3 C    N    CB
CONECT      N      2 CA   HN
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
CONECT      HO     1 O
END   
HET    SRI             12
HETSYN     SRI IMINO-SERINE
HETNAM     SRI (2Z)-3-HYDROXY-2-IMINOPROPANOIC ACID
FORMUL      SRI    C3 H5 N1 O3

RESIDUE   SRL     75
CONECT      C1     3 C2   C6   C12
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C5   C8   HC7
CONECT      C8     3 C7   P9   P10
CONECT      P9     4 C8   O20  O21  O24
CONECT      P10    4 C8   O27  O28  O31
CONECT      O11    2 C2   H11
CONECT      C12    4 C1   C14  C15  C16
CONECT      C13    4 C3   C17  C18  C19
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 C12 H151 H152 H153
CONECT      C16    4 C12 H161 H162 H163
CONECT      C17    4 C13 H171 H172 H173
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C13 H191 H192 H193
CONECT      O20    1 P9
CONECT      O21    2 P9   C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      O24    2 P9   C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      O27    1 P10
CONECT      O28    2 P10  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      O31    2 P10  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C32 H331 H332 H333
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      H11    1 O11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    SRL             75
HETSYN     SRL SR12813
HETNAM     SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHO
HETNAM   2 SRL SPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER
FORMUL      SRL    C24 H42 O7 P2

RESIDUE   SRM    105
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  CMA  CDA  C3A
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      CDA    4 C2A  CEA HDA1 HDA2
CONECT      CEA    3 CDA  O3A  O4A
CONECT      O3A    1 CEA
CONECT      O4A    2 CEA  H4A
CONECT      C3A    3 C2A  CAA  C4A
CONECT      CAA    4 C3A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CCA HBA1 HBA2
CONECT      CCA    3 CBA  O1A  O2A
CONECT      O1A    1 CCA
CONECT      O2A    2 CCA  H2A
CONECT      C4A    3 CHB  NA   C3A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    4 C1B  CMB  CDB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CDB    4 C2B  CEB HDB1 HDB2
CONECT      CEB    3 CDB  O3B  O4B
CONECT      O3B    1 CEB
CONECT      O4B    2 CEB  H4B
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CCB HBB1 HBB2
CONECT      CCB    3 CBB  O1B  O2B
CONECT      O1B    1 CCB
CONECT      O2B    2 CCB  H2B
CONECT      C4B    3 CHC  NB   C3B
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  CDC  C3C
CONECT      CDC    4 C2C  CEC HCD1 HCD2
CONECT      CEC    3 CDC  O3C  O4C
CONECT      O3C    1 CEC
CONECT      O4C    2 CEC  H4C
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CCC HBC1 HBC2
CONECT      CCC    3 CBC  O1C  O2C
CONECT      O1C    1 CCC
CONECT      O2C    2 CCC  H2C
CONECT      C4C    3 CHD  NC   C3C
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  CAD  C3D
CONECT      CAD    4 C2D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CCD HBD1 HBD2
CONECT      CCD    3 CBD  O1D  O2D
CONECT      O1D    1 CCD
CONECT      O2D    2 CCD  H2D
CONECT      C3D    3 C2D  CDD  C4D
CONECT      CDD    4 C3D  CED HDD1 HDD2
CONECT      CED    3 CDD  O3D  O4D
CONECT      O3D    1 CED
CONECT      O4D    2 CED  H4D
CONECT      C4D    3 CHA  ND   C3D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HDA1    1 CDA
CONECT     HDA2    1 CDA
xxCONECT      H4A    1 O4A
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HDB1    1 CDB
CONECT     HDB2    1 CDB
xxCONECT      H4B    1 O4B
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
xxCONECT      H2B    1 O2B
CONECT     HCD1    1 CDC
CONECT     HCD2    1 CDC
xxCONECT      H4C    1 O4C
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
xxCONECT      H2C    1 O2C
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
CONECT     HDD1    1 CDD
CONECT     HDD2    1 CDD
xxCONECT      H4D    1 O4D
END   
HET    SRM            105
HETNAM     SRM SIROHEME
FORMUL      SRM    C42 H42 Fe1 N4 O16

RESIDUE   SRN    124
CONECT      O11    1 C45
CONECT      C45    3 O11  O10  C44
CONECT      O10    2 C45  H10
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C39 H411 H412
CONECT      C39    4 C41  C40  C38  H39
CONECT      C40    4 C39 H401 H402 H403
CONECT      C38    3 C39  C36  H38
CONECT      C36    3 C38  C37  C32
CONECT      C37    4 C36 H371 H372 H373
CONECT      C32    4 C36  C33  O7   H32
CONECT      C33    4 C32  C47  O1   H33
CONECT      C47    3 C33  C46  H47
CONECT      C46    3 C47  C31  H46
CONECT      O1     2 C33  C1
CONECT      O7     2 C32  C31
CONECT      C31    4 C46  O7   C30  H31
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    4 C24  O6   C22  H23
CONECT      O6     2 C23  HO6
CONECT      C22    4 C23  O5   C21  H22
CONECT      O5     2 C22  HO5
CONECT      C21    4 C22  O9   C20  H21
CONECT      O9     2 C21  C16
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  O4   C17  H19
CONECT      O4     2 C19  HO4
CONECT      C17    4 C19  C18  C16  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C16    4 O9   C17  C15  H16
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  O8   C10  H12
CONECT      O8     2 C12  C35
CONECT      C35    4 O8   C34  C8   H35
CONECT      C34    4 C35  C9  H341 H342
CONECT      C9     4 C34  C10  O3   H9
CONECT      C10    4 C12  C9   C11  H1
CONECT      C11    4 C10 H111 H112 H113
CONECT      O3     2 C9   C8
CONECT      C8     4 C35  O3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O1   C2   O2
CONECT      O2     1 C1
CONECT      H10    1 O10
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H38    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H47    1 C47
CONECT      H46    1 C46
CONECT      H31    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      HO6    1 O6
CONECT      H22    1 C22
CONECT      HO5    1 O5
CONECT      H21    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H19    1 C19
CONECT      HO4    1 O4
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H16    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H35    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H9     1 C9
CONECT      H1     1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    SRN            124
HETNAM     SRN SORANGICIN A
FORMUL      SRN    C47 H66 O11

RESIDUE   SRP     48
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   C
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O      1 C
CONECT      C      3 O3A  O    CA
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
END   
HET    SRP             48
HETNAM     SRP SERYL ADENYLATE
FORMUL      SRP    C13 H19 N6 O9 P1

RESIDUE   SRS     72
CONECT      S1     4 N5   N6   C2   C26
CONECT      N5     2 S1   HN5
CONECT      N6     2 S1   HN6
CONECT      C2     4 S1   C3   H21 H22A
CONECT      C3     4 C2   C4   C13  H3
CONECT      C4     3 C3   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   C17  H5
CONECT      C6     3 C5   O4   N3
CONECT      O4     1 C6
CONECT      N3     3 C6   C7   HN3
CONECT      C7     4 N3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N4  H121 H122
CONECT      N4     3 C12  C19  C21
CONECT      C13    4 C3   C14 H131 H132
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C5   C18 H171 H172
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 N4   C18  H19
CONECT      C20    3 C18  C21  C22
CONECT      C21    3 N4   C20  C23
CONECT      C22    3 C20  C24  H22
CONECT      C23    3 C21  C25  H23
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C23  C24  H25
CONECT      C26    4 S1  H261 H262 H263
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    SRS             72
HETNAM     SRS 4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.0(13,18)]NO
HETNAM   2 SRS NADECA-12(19),13(18),15,17-TETRAENE-10-CARBAMOYL)PENTA-
HETNAM   3 SRS METHYLSULFONEDIIMINE
FORMUL      SRS    C25 H39 N5 O2 S1

RESIDUE   SRT     16
CONECT      O1     2 C1   H1
CONECT      O11    1 C1
CONECT      C1     3 O1   O11  C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     3 C3   O4   O41
CONECT      O4     1 C4
CONECT      O41    2 C4   H41
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H41    1 O41
END   
HET    SRT             16
HETNAM     SRT S,R MESO-TARTARIC ACID
FORMUL      SRT    C4 H6 O6

RESIDUE   SRY     79
CONECT      C11    4 N11  C21  C61  H11
CONECT      N11    3 C11  CA1 HN11
CONECT      CA1    3 N11  NB1  NC1
CONECT      NB1    3 CA1 HB11 HB12
CONECT      NC1    2 CA1 HC11
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21 HO21
CONECT      C31    4 C21  N31  C41  H31
CONECT      N31    3 C31  CD1 HN31
CONECT      CD1    3 N31  NE1  NF1
CONECT      NE1    3 CD1 HE11 HE12
CONECT      NF1    2 CD1 HF11
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  C12
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C51 HO51
CONECT      C61    4 C11  C51  O61  H61
CONECT      O61    2 C61 HO61
CONECT      C12    4 O41  C22  O42  H12
CONECT      C22    4 C12  C32  O13  H22
CONECT      C32    4 C22  O32  CG2  C42
CONECT      O32    2 C32 HO32
CONECT      CG2    3 C32  OG2 HG21
CONECT      OG2    1 CG2
CONECT      C42    4 C32  CH2  O42  H42
CONECT      CH2    4 C42 HH21 HH22 HH23
CONECT      O42    2 C12  C42
CONECT      O13    2 C22  C13
CONECT      C13    4 O13  C23  O53  H13
CONECT      C23    4 C13  N23  C33  H23
CONECT      N23    3 C23  CI3 HN23
CONECT      CI3    4 N23 HI31 HI32 HI33
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33 HO33
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C43 HO43
CONECT      C53    4 C43  O53  C63  H53
CONECT      O53    2 C13  C53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O63    2 C63 HO63
CONECT      H11    1 C11
CONECT     HN11    1 N11
CONECT     HB11    1 NB1
CONECT     HB12    1 NB1
CONECT     HC11    1 NC1
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H31    1 C31
CONECT     HN31    1 N31
CONECT     HE11    1 NE1
CONECT     HE12    1 NE1
CONECT     HF11    1 NF1
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT     HO51    1 O51
CONECT      H61    1 C61
CONECT     HO61    1 O61
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     HO32    1 O32
CONECT     HG21    1 CG2
CONECT      H42    1 C42
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     HN23    1 N23
CONECT     HI31    1 CI3
CONECT     HI32    1 CI3
CONECT     HI33    1 CI3
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     HO63    1 O63
END   
HET    SRY             79
HETSYN     SRY STREPTOMYCIN A
HETNAM     SRY STREPTOMYCIN
FORMUL      SRY    C21 H39 N7 O12

RESIDUE   SS1     19
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   C8   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C1   H81  H82  H83
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    SS1             19
HETSYN     SS1 (1S)-1-PHENYL-ETHANOL
HETNAM     SS1 1-PHENYLETHANOL
FORMUL      SS1    C8 H10 O1

RESIDUE   SS2     19
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   C8   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C1   H81  H82  H83
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    SS2             19
HETSYN     SS2 1-PHENYLETHANOL
HETNAM     SS2 (1R)-1-PHENYLETHANOL
FORMUL      SS2    C8 H10 O1

RESIDUE   SS3     49
CONECT      N1     2 C8   N5
CONECT      N3     2 C18  C19
CONECT      C4     3 C5   C3   N5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 N1   C9   C3
CONECT      C13    3 C17  C14  H13
CONECT      C15    3 C14  C26  H15
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C17    3 C13  C16  C25
CONECT      C20    3 C21  C1   C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C18  O1
CONECT      C24    4 O1   C23 H241 H242
CONECT      C1     3 C6   C20  C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C8   C2
CONECT      N5     3 N1   C4   HA
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C17  C26  H16
CONECT      C18    3 N3   C22  H18
CONECT      C19    3 N3   C20  H19
CONECT      C26    3 C15  C16  H26
CONECT      O1     2 C22  C24
CONECT      C23    4 C24  C25  N4   H23
CONECT      C25    4 C17  C23 H251 H252
CONECT      N4     3 C23 H4N1 H4N2
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HA     1 N5
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      H6     1 C6
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H26    1 C26
CONECT      H15    1 C15
END   
HET    SS3             49
HETNAM     SS3 (2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-
HETNAM   2 SS3 3-PHENYLPROPAN-2-AMINE
FORMUL      SS3    C22 H22 N4 O1

RESIDUE   SS4     49
CONECT      N1     2 C8   N5
CONECT      N3     2 C18  C19
CONECT      C4     3 C5   C3   N5
CONECT      C5     3 C4   C6   HA
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 N1   C9   C3
CONECT      C13    3 C17  C14  H13
CONECT      C15    3 C14  C26  BR1
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C17    3 C13  C16  C25
CONECT      C20    3 C21  C1   C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C18  O1
CONECT      C24    4 O1   C10 H241 H242
CONECT      C1     3 C6   C20  C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C8   C2
CONECT      N5     3 N1   C4   H5
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C17  C26  H16
CONECT      C18    3 N3   C22  H18
CONECT      C19    3 N3   C20  H19
CONECT      C26    3 C15  C16  H26
CONECT      O1     2 C22  C24
CONECT      C10    4 C24  C25  N4   H10
CONECT      C25    4 C17  C10 H251 H252
CONECT      N4     3 C10 H4N1 H4N2
CONECT      BR1    1 C15
CONECT      H5     1 N5
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HA     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H26    1 C26
CONECT      H16    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
END   
HET    SS4             49
HETNAM     SS4 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE
FORMUL      SS4    C22 H21 Br1 N4 O1

RESIDUE   SS5     69
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C9  H7C1 H7C2
CONECT      O8     2 C5   C29
CONECT      C9     4 C7   C10  N12  H9
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C13
CONECT      N12    3 C9  H121 H122
CONECT      C13    3 O11  C14  C18
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C20  C24  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N25
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C17  C19  C23
CONECT      N25    3 C21  N26  H25
CONECT      N26    2 N25  C27
CONECT      C27    3 C22  N26  C28
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 O8   C30 H291 H292
CONECT      C30    4 C29  C31  C35  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C30  C34 H351 H352
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H25    1 N25
CONECT      H23    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    SS5             69
HETNAM     SS5 (2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-1H
HETNAM   2 SS5 -INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
FORMUL      SS5    C29 H34 N4 O2

RESIDUE   SSA     48
CONECT      N10    3 CA  HN11 HN12
CONECT      CA     4 N10  CB   C9   HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
CONECT      C9     3 CA   O9   N8
CONECT      O9     1 C9
CONECT      N8     3 C9   S1   HN8
CONECT      S1     4 N8   O1S  O2S  O5'
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O5'    2 S1   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HN11    1 N10
CONECT     HN12    1 N10
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
CONECT      HN8    1 N8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    SSA             48
HETNAM     SSA 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE
FORMUL      SSA    C13 H19 N7 O8 S1

RESIDUE   SSB     26
CONECT      S1     3 C2   C5   O6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 S1   C4   H51  H52
CONECT      O6     1 S1
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    SSB             26
HETNAM     SSB 3-BUTYLTHIOLANE 1-OXIDE
FORMUL      SSB    C8 H16 O1 S1

RESIDUE   SSC     23
CONECT      NS     3 C1S  C4S  HNS
CONECT      C1S    4 NS   CS   CSS  H1S
CONECT      CS     3 C1S  O1S  O2S
CONECT      O1S    1 CS
CONECT      O2S    2 CS   H2S
CONECT      CSS    4 C1S  C3S HSS1 HSS2
CONECT      C3S    4 CSS  C4S H3S1 H3S2
CONECT      C4S    4 NS   C3S  C5S  H4S
CONECT      C5S    4 C4S  C6S H5S1 H5S2
CONECT      C6S    3 C5S  O3S  O4S
CONECT      O3S    2 C6S  H3S
CONECT      O4S    1 C6S
CONECT      HNS    1 NS
CONECT      H1S    1 C1S
CONECT      H2S    1 O2S
CONECT     HSS1    1 CSS
CONECT     HSS2    1 CSS
CONECT     H3S1    1 C3S
CONECT     H3S2    1 C3S
CONECT      H4S    1 C4S
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
xxCONECT      H3S    1 O3S
END   
HET    SSC             23
HETNAM     SSC (2S,5S)-5-CARBOXYMETHYLPROLINE
FORMUL      SSC    C7 H11 N1 O4

RESIDUE   SSD     38
CONECT      C1     4 C2   C5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   S4   H31  H32
CONECT      C5     4 C1   S4   C6   H5
CONECT      S4     3 C3   C5   C7
CONECT      O2     2 C2   HO2
CONECT      O1     2 C1   HO1
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 S4   C8   H71  H72
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  H10
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   S9
CONECT      S9     4 O9   O11  O12  O13
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      O13    1 S9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 O10
CONECT      HO8    1 O8
END   
HET    SSD             38
HETSYN     SSD DIASTEREOMER OF SALACINOL
HETNAM     SSD 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL
HETNAM   2 SSD ]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT
FORMUL      SSD    C9 H18 O9 S2 2-

RESIDUE   SSE     38
CONECT      C1     4 O1   C2   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   SE4  H31  H32
CONECT      SE4    3 C3   C5   C7
CONECT      C5     4 C1   SE4  C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 SE4  C8   H71  H72
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  H10
CONECT      O9     2 C9   S9
CONECT      S9     4 O9   O11  O12  O13
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      O13    1 S9
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 O10
END   
HET    SSE             38
HETSYN     SSE SELENO-SALACINOL, BLINTOL
HETNAM     SSE 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL
HETNAM   2 SSE ]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT
FORMUL      SSE    C9 H18 O9 S1 Se1 2-

RESIDUE   SSG     24
CONECT      C1     4 S1   C2   O5   H1
CONECT      S1     2 C1   H1S
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H2O
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   H3O
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H62  H61
CONECT      O6     2 C6   H6
CONECT      S4     2 C4   H4S
CONECT      H1     1 C1
CONECT      H1S    1 S1
CONECT      H2     1 C2
CONECT      H2O    1 O2
CONECT      H3     1 C3
CONECT      H3O    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H6     1 O6
CONECT      H4S    1 S4
END   
HET    SSG             24
HETNAM     SSG 1,4-DEOXY-1,4-DITHIO-BETA-D-GLUCOPYRANOSE
FORMUL      SSG    C6 H12 O4 S2

RESIDUE   SSH     24
CONECT      O2     2 C1   H2
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   OT  H2C1
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HB
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      OT     2 C2   HT
CONECT      H2     1 O2
CONECT     H2C1    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      HB     1 O5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      HT     1 OT
END   
HET    SSH             24
HETSYN     SSH D-2-KETO-3-DEOXYGLUCONATE
HETNAM     SSH 3-DEOXY-D-ARABINO-HEXONIC ACID
FORMUL      SSH    C6 H12 O6

RESIDUE   SSL     69
CONECT      OR     2 ND   HOR
CONECT      ND     3 OR   CE   CC
CONECT      CE     4 ND   CE1  CE2  CF
CONECT      CE1    4 CE  H1CE H2CE H3CE
CONECT      CE2    4 CE  H4CE H5CE H6CE
CONECT      CF     4 CE   CB  HACF HBCF
CONECT      CB     4 CF   OR2  OR1  CR1
CONECT      OR2    2 CB   CG
CONECT      CG     4 OR2  C2  HACG HBCG
CONECT      C2     4 CG   N1   CA   C1
CONECT      N1     3 C2   CB1  HN1
CONECT      CB1    3 N1   CB6  CB2
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB5    3 CB6  CB4  HB5
CONECT      CB4    3 CB5  NA1  CB3
CONECT      NA1    2 CB4  NA2
CONECT      NA2    2 NA1  NA3
CONECT      NA3    1 NA2
CONECT      CB3    3 CB4  CB2  HB3
CONECT      CB2    3 CB1  CB3  NN1
CONECT      NN1    3 CB2  ON1  ON2
CONECT      ON1    1 NN1
CONECT      ON2    1 NN1
CONECT      CA     4 C2   OR1 H1CA H2CA
CONECT      OR1    2 CB   CA
CONECT      C1     4 C2   O2   H11  H12
CONECT      O2     2 C1   PA
CONECT      PA     4 O2   O1A  O2A  O3A
CONECT      O1A    2 PA   HO1
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   HO2
CONECT      O2B    2 PB   HO3
CONECT      O3B    1 PB
CONECT      CR1    4 CB   CC  HACR HBCR
CONECT      CC     4 ND   CR1  CC1  CC2
CONECT      CC1    4 CC  H1CC H2CC H3CC
CONECT      CC2    4 CC  H4CC H5CC H6CC
CONECT      HOR    1 OR
CONECT     H1CE    1 CE1
CONECT     H2CE    1 CE1
CONECT     H3CE    1 CE1
CONECT     H4CE    1 CE2
CONECT     H5CE    1 CE2
CONECT     H6CE    1 CE2
CONECT     HACF    1 CF
CONECT     HBCF    1 CF
CONECT     HACG    1 CG
CONECT     HBCG    1 CG
CONECT      HN1    1 N1
CONECT      HB6    1 CB6
CONECT      HB5    1 CB5
CONECT      HB3    1 CB3
CONECT     H1CA    1 CA
CONECT     H2CA    1 CA
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HACR    1 CR1
CONECT     HBCR    1 CR1
CONECT     H1CC    1 CC1
CONECT     H2CC    1 CC1
CONECT     H3CC    1 CC1
CONECT     H4CC    1 CC2
CONECT     H5CC    1 CC2
CONECT     H6CC    1 CC2
xxCONECT      HO1    1 O1A
xxCONECT      HO2    1 O1B
xxCONECT      HO3    1 O2B
END   
HET    SSL             69
HETNAM     SSL (3-{[2-(DIHYDROXYAMINO)-4-(2LAMBDA~5~-TRIAZA-1,2-DIENYL
HETNAM   2 SSL )PHENYL]AMINO}-9-HYDROXY-8,8,10,10-TETRAMETHYL-1,5-DIOX
HETNAM   3 SSL A-9-AZASPIRO[5.5]UNDEC-3-YL)METHYL TRIHYDROGEN DIPHOSPH
HETNAM   4 SSL ATE
FORMUL      SSL    C19 H30 N6 O12 P2

RESIDUE   SSO     38
CONECT      C1     4 O1   C2   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   S4   H31  H32
CONECT      S4     3 C3   C5   C7
CONECT      C5     4 C1   S4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 S4   C8   H71  H72
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  H10
CONECT      O9     2 C9   S9
CONECT      S9     4 O9   O11  O12  O13
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      O13    1 S9
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 O10
END   
HET    SSO             38
HETSYN     SSO SALACINOL
HETNAM     SSO 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL
HETNAM   2 SSO ]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT
FORMUL      SSO    C9 H18 O9 S2 2-

RESIDUE   SSP     22
CONECT      S1     2 S2   CG1
CONECT      S2     2 S1   CG2
CONECT      CA1    4 CB1 HA11 HA12 HA13
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 S1   CB1 HG11 HG12
CONECT      CA2    4 CB2 HA21 HA22 HA23
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 S2   CB2 HG21 HG22
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA23    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
END   
HET    SSP             22
HETNAM     SSP DITHIOBIS-(PROPANE)
FORMUL      SSP    C6 H14 S2

RESIDUE   SSS     49
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA   HO2
CONECT      O2A    2 PA   HO1
CONECT      O3A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      O6     1 C6
CONECT      N3     3 C4  H3N1 H3N2
CONECT      C6     3 O6   N6   C5
CONECT      N6     3 C6   C61  H6
CONECT      C61    4 N6   C62  C63  H61
CONECT      C62    3 C61  O65  O66
CONECT      C63    4 C61  C64 H631 H632
CONECT      C64    3 C63  O67  O68
CONECT      O65    1 C62
CONECT      O66    2 C62  H66
CONECT      O67    1 C64
CONECT      O68    2 C64  H68
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HB
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT      H6     1 N6
CONECT      H61    1 C61
CONECT     H631    1 C63
CONECT     H632    1 C63
xxCONECT      H66    1 O66
xxCONECT      H68    1 O68
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
xxCONECT      HO1    1 O2A
xxCONECT      HO2    1 O1A
END   
HET    SSS             49
HETSYN     SSS N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1
HETSYN   2 SSS H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID
HETNAM     SSS N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1
HETNAM   2 SSS H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID
FORMUL      SSS    C13 H19 N4 O12 P1

RESIDUE   SSU     34
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C1'  C3'  H2'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  S1P  OP2  OP3
CONECT      S1P    1 P
CONECT      OP2    2 P    H2P
CONECT      OP3    2 P    H3P
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT      H2P    1 OP2
xxCONECT      H3P    1 OP3
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 N3
END   
HET    SSU             34
HETSYN     SSU SP-SULFUR-SUBSTITUTED URIDINE
HETNAM     SSU URIDINE-5'-PHOSPHOROTHIOATE
FORMUL      SSU    C9 H13 N2 O8 P1 S1

RESIDUE   ST1     25
CONECT      C'     3 O1'  O2'  C1
CONECT      O1'    1 C'
CONECT      O2'    2 C'  HO2'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   C4'  HN4
CONECT      C4'    3 N4   O4'  CM4
CONECT      O4'    1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     3 C4   N5   C6
CONECT      N5     3 C5   ON1  ON2
CONECT      ON1    1 N5
CONECT      ON2    1 N5
CONECT      C6     3 C1   C5   H6
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HN4    1 N4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H6     1 C6
END   
HET    ST1             25
HETNAM     ST1 4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID
FORMUL      ST1    C9 H8 N2 O6

RESIDUE   ST2     25
CONECT      C'     3 O1'  O2'  C1
CONECT      O1'    1 C'
CONECT      O2'    2 C'  HO2'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3  HN31 HN32
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   C4'  HN4
CONECT      C4'    3 N4   O4'  CM4
CONECT      O4'    1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   HO5
CONECT      C6     3 C1   C5   H6
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HO5    1 O5
CONECT      H6     1 C6
END   
HET    ST2             25
HETNAM     ST2 4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID
FORMUL      ST2    C9 H10 N2 O4

RESIDUE   ST3     24
CONECT      C'     3 O1'  O2'  C1
CONECT      O1'    1 C'
CONECT      O2'    2 C'  HO2'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3  HN31 HN32
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   C4'  HN4
CONECT      C4'    3 N4   O4'  CM4
CONECT      O4'    1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    ST3             24
HETNAM     ST3 4-(ACETYLAMINO)-3-AMINO BENZOIC ACID
FORMUL      ST3    C9 H10 N2 O3

RESIDUE   ST4     31
CONECT      C'     3 O1'  O2'  C1
CONECT      O1'    1 C'
CONECT      O2'    2 C'  HO2'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   C3'  HN3
CONECT      C3'    4 N3   N1   N2   H3'
CONECT      N1     3 C3' HN11 HN12
CONECT      N2     3 C3' HN21 HN22
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   C4'  HN4
CONECT      C4'    3 N4   O4   CM4
CONECT      O4     1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H3'    1 C3'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    ST4             31
HETNAM     ST4 4-(ACETYLAMINO)-3-GUANIDINOBENZOIC ACID
FORMUL      ST4    C10 H14 N4 O3

RESIDUE   ST5     30
CONECT      C'     3 O1'  O2'  C1
CONECT      O1'    1 C'
CONECT      O2'    2 C'  HO2'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   C3'  HN3
CONECT      C3'    3 N3   O3   CM3
CONECT      O3     1 C3'
CONECT      CM3    4 C3'  O3' HM31 HM32
CONECT      O3'    2 CM3  HO3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   C4'  HN4
CONECT      C4'    3 N4   O4   CM4
CONECT      O4     1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT      HO3    1 O3'
CONECT      HN4    1 N4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    ST5             30
HETNAM     ST5 4-(ACETYLAMINO)-3-[(HYDROXYACETYL)AMINO]BENZOIC ACID
FORMUL      ST5    C11 H12 N2 O5

RESIDUE   ST6     32
CONECT      C'     3 O1'  O2'  C1
CONECT      O1'    1 C'
CONECT      O2'    2 C'  HO2'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   C3'  HN3
CONECT      C3'    3 N3   O3   CM3
CONECT      O3     1 C3'
CONECT      CM3    4 C3'  N3' HM31 HM32
CONECT      N3'    4 CM3 HN31 HN32 HN33
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   C4'  HN4
CONECT      C4'    3 N4   O4   CM4
CONECT      O4     1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HN31    1 N3'
CONECT     HN32    1 N3'
CONECT     HN33    1 N3'
CONECT      HN4    1 N4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    ST6             32
HETNAM     ST6 4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID
FORMUL      ST6    C11 H14 N3 O4 1+

RESIDUE   ST8     49
CONECT      C2     3 N3   N1   N2
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N25    3 C23 H251 H252
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O6   C5
CONECT      O6     2 C10  C4
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   O8
CONECT      N9     3 C6  H9N1 H9N2
CONECT      C6     3 C5   N9   N1
CONECT      N1     2 C2   C6
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      C23    3 C20  N25  O24
CONECT      O8     1 N7
CONECT      O24    1 C23
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H9N1    1 N9
CONECT     H9N2    1 N9
CONECT      H2     1 N2
CONECT      H18    1 C18
END   
HET    ST8             49
HETNAM     ST8 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-
HETNAM   2 ST8 YL]AMINO}BENZAMIDE
FORMUL      ST8    C18 H22 N6 O3

RESIDUE   STA     29
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CH     4 CA   OH   CM   HC
CONECT      OH     2 CH   HH
CONECT      CM     4 CH   C    HM1  HM2
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HC     1 CH
CONECT      HH     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HXT    1 OXT
END   
HET    STA             29
HETNAM     STA STATINE
FORMUL      STA    C8 H17 N1 O3

RESIDUE   STB     39
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O7   N
CONECT      O7     1 C7
CONECT      N      3 C7   C1'  HN
CONECT      C1'    4 N    C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  N5' H4'1 H4'2
CONECT      N5'    3 C4'  C6'  HN5
CONECT      C6'    4 N5'  S7' H6'1 H6'2
CONECT      S7'    2 C6'  HS7
CONECT      S      4 C4   O1S  O2S  N3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N3S    3 S   HN31 HN32
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN     1 N
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      HN5    1 N5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      HS7    1 S7'
CONECT     HN31    1 N3S
CONECT     HN32    1 N3S
END   
HET    STB             39
HETNAM     STB 4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE
FORMUL      STB    C12 H19 N3 O3 S2

RESIDUE   STC     27
CONECT      N1     3 C2   S13 HN11
CONECT      C2     3 N1   C3   C4
CONECT      C3     3 C2   C5   H31
CONECT      C4     3 C2   C6   H41
CONECT      C5     3 C3   C7   H51
CONECT      C6     3 C4   C7   H61
CONECT      C7     3 C5   C6   CL8
CONECT      CL8    1 C7
CONECT      S13    4 N1   C15  O16  O17
CONECT      C15    3 S13  C18  C19
CONECT      O16    1 S13
CONECT      O17    1 S13
CONECT      C18    3 C15  S20  C21
CONECT      C19    3 C15  C22 H191
CONECT      S20    2 C18  C22
CONECT      C21    3 C18  O23  O24
CONECT      C22    3 C19  S20 H221
CONECT      O23    2 C21 H231
CONECT      O24    1 C21
CONECT     HN11    1 N1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H191    1 C19
CONECT     H221    1 C22
xxCONECT     H231    1 O23
END   
HET    STC             27
HETNAM     STC 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACI
HETNAM   2 STC D
FORMUL      STC    C11 H8 Cl1 N1 O4 S2

RESIDUE   STD     87
CONECT      C1     3 C2   C3   C5
CONECT      C2     3 C1   N1   O2
CONECT      N1     3 C2   C4   C20
CONECT      C3     3 C1   O1   C20
CONECT      C4     4 N1   O4   C12  H4
CONECT      O1     1 C3
CONECT      O2     1 C2
CONECT      C5     3 C1   C6   O3
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C13  C14  H10
CONECT      C11    4 C8  H111 H112 H113
CONECT      O3     2 C5   HO3
CONECT      O4     2 C4   C25
CONECT      C12    4 C4   C15 H121 H122
CONECT      C13    4 C10  C16  O5   H13
CONECT      C14    4 C10 H141 H142 H143
CONECT      C15    4 C12  C26 H151 H152
CONECT      C16    4 C13  C17  C18  H16
CONECT      O5     2 C13  C19
CONECT      C17    4 C16  O8   C30  H17
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 O5   O8   C28  C29
CONECT      C20    4 N1   C3   C21  H20
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    3 C21  N2   O6
CONECT      C23    4 C21 H231 H232 H233
CONECT      N2     3 C22  C24  HN2
CONECT      O6     1 C22
CONECT      C24    4 N2  H241 H242 H243
CONECT      C25    4 O4   C26  C27  H25
CONECT      C26    4 C15  C25  O7   H26
CONECT      O7     2 C26  HO7
CONECT      C27    4 C25 H271 H272 H273
CONECT      O8     2 C17  C19
CONECT      C28    4 C19  C31  C32  O9
CONECT      C29    4 C19 H291 H292 H293
CONECT      C30    3 C17  C32  H30
CONECT      C31    4 C28  O9  H311 H312
CONECT      C32    3 C28  C30  H32
CONECT      O9     2 C28  C31
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO3    1 O3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HN2    1 N2
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HO7    1 O7
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
END   
HET    STD             87
HETSYN     STD 2-PYRROLIDINEACETAMIDE, 4-[6-(1,4-DIMETHYLSPIRO[2,9-DIO
HETSYN   2 STD XABICYCLO[3.3.1]NON-6-ENE-8,2'-OXIRAN-3-YL)-1-HYDROXY-4
HETSYN   3 STD -METHYL-2,4-HEPTADIENYLIDENE]-N,ALPHA-DIMETHYL-3,5-DIOX
HETSYN   4 STD O-1-(TETRAHYDRO-5-HYDROXY-6-METHYL-2H-PYRAN-2-YL)-; POR
HETSYN   5 STD TAMYCIN
HETNAM     STD STREPTOLYDIGIN
FORMUL      STD    C32 H44 N2 O9

RESIDUE   STE     56
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    STE             56
HETNAM     STE STEARIC ACID
FORMUL      STE    C18 H36 O2

RESIDUE   STF     26
CONECT      C8     4 S12  C9   C7   H7
CONECT      S12    2 C8   C11
CONECT      C11    3 S12  N10  S18
CONECT      N10    2 C11  C9
CONECT      C9     3 C8   N10  O17
CONECT      O17    1 C9
CONECT      S18    2 C11  H19
CONECT      C7     4 C8   C1   H6   H5
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H4
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C3   C13
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C1   C3   H1
CONECT      C13    4 C4   F16  F15  F14
CONECT      F16    1 C13
CONECT      F15    1 C13
CONECT      F14    1 C13
CONECT      H7     1 C8
CONECT      H19    1 S18
CONECT      H6     1 C7
CONECT      H5     1 C7
CONECT      H4     1 C6
CONECT      H3     1 C5
CONECT      H2     1 C3
CONECT      H1     1 C2
END   
HET    STF             26
HETNAM     STF (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZ
HETNAM   2 STF OL-4-ONE
FORMUL      STF    C11 H8 F3 N1 O1 S2

RESIDUE   STG     65
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O33  H16
CONECT      C17    4 C13  C16  O19  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      O19    2 C17  HO1
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22  O27  H21
CONECT      C22    4 C21  C23  O28  H22
CONECT      C23    4 C22  C24  O29  H23
CONECT      C24    4 C23  C25  O30  H24
CONECT      C25    4 C24  C26  O27  H25
CONECT      C26    3 C25  O31  O32
CONECT      O27    2 C21  C25
CONECT      O28    2 C22  HO8
CONECT      O29    2 C23  HO9
CONECT      O30    2 C24  HO3
CONECT      O31    1 C26
CONECT      O32    2 C26  HO2
CONECT      O33    2 C16  HO0
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO1    1 O19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      HO8    1 O28
CONECT      HO9    1 O29
CONECT      HO3    1 O30
xxCONECT      HO2    1 O32
CONECT      HO0    1 O33
END   
HET    STG             65
HETNAM     STG ESTRIOL 3-(B-D-GLUCURONIDE)
FORMUL      STG    C24 H32 O9

RESIDUE   STH     21
CONECT      C8     4 O8   C1   S7   H8
CONECT      O8     2 C8   HO8
CONECT      C1     3 C8   C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 O2   N7   S7   H7
CONECT      O2     2 C2   C7
CONECT      N7     3 C7  HN71 HN72
CONECT      S7     2 C8   C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    STH             21
HETNAM     STH 2-AMINO-4H-1,3-BENZOXATHIIN-4-OL
FORMUL      STH    C8 H9 N1 O2 S1

RESIDUE   STI     68
CONECT      C1     3 C6   C2   H11
CONECT      C6     3 C1   C5   H61
CONECT      C5     3 C6   C4   C7
CONECT      C4     3 C5   N3   H41
CONECT      N3     2 C4   C2
CONECT      C2     3 C1   N3   H21
CONECT      C7     3 C5   C12  N8
CONECT      C12    3 C7   C11 H121
CONECT      C11    3 C12  N10 H111
CONECT      N10    2 C11  C9
CONECT      C9     3 N10  N8   N13
CONECT      N8     2 C7   C9
CONECT      N13    3 C9   C14 H131
CONECT      C14    3 N13  C19  C15
CONECT      C19    3 C14  C18  C20
CONECT      C18    3 C19  C17 H181
CONECT      C17    3 C18  C16 H171
CONECT      C16    3 C17  C15  N21
CONECT      C15    3 C14  C16 H151
CONECT      N21    3 C16  C22 H211
CONECT      C22    3 N21  C23  O29
CONECT      C23    3 C22  C25  C29
CONECT      C25    3 C23  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28  C46
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C23  C28 H291
CONECT      C46    4 C27  N48 H461 H462
CONECT      N48    3 C46  C53  C49
CONECT      C53    4 N48  C52 H531 H532
CONECT      C52    4 C53  N51 H521 H522
CONECT      N51    3 C52  C54  C50
CONECT      C54    4 N51 H541 H542 H543
CONECT      C50    4 N51  C49 H501 H502
CONECT      C49    4 N48  C50 H491 H492
CONECT      O29    1 C22
CONECT      C20    4 C19 H201 H202 H203
CONECT      H11    1 C1
CONECT      H61    1 C6
CONECT      H41    1 C4
CONECT      H21    1 C2
CONECT     H121    1 C12
CONECT     H111    1 C11
CONECT     H131    1 N13
CONECT     H181    1 C18
CONECT     H171    1 C17
CONECT     H151    1 C15
CONECT     H211    1 N21
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    STI             68
HETSYN     STI STI-571;IMATINIB
HETNAM     STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRI
HETNAM   2 STI DIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE
FORMUL      STI    C29 H31 N7 O1

RESIDUE   STL     29
CONECT      C1     3 C2   C6   O3
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O1
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O1     2 C12  HO1
CONECT      O2     2 C3   HO2
CONECT      O3     2 C1   HO3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    STL             29
HETNAM     STL RESVERATROL
FORMUL      STL    C14 H12 O3

RESIDUE   STN     28
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CG     4 CD1  CB   CD2  HG
CONECT      CN     4 CA   N   HCN1 HCN2
CONECT      CA     4 CN   CB   C    HA
CONECT      CB     4 CG   CA  HCB1 HCB2
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      CM     3 N    OM   HM
CONECT      ON     2 N    HN
CONECT      N      3 CN   CM   ON
CONECT      OM     1 CM
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HG     1 CG
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT      HA     1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HM     1 CM
CONECT      HN     1 ON
CONECT      HXT    1 OXT
END   
HET    STN             28
HETNAM     STN 2-{[FORMYL(HYDROXY)AMINO]METHYL}-4-METHYLPENTANOIC ACID
FORMUL      STN    C8 H15 N1 O4

RESIDUE   STO     61
CONECT      C1     3 C2   C23  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C23
CONECT      N6     3 C5   C7   C24
CONECT      C7     3 N6   C8   C22
CONECT      C8     3 C7   N9   C16
CONECT      N9     3 C8   C10  C28
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C8   C15  C17
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  O30
CONECT      N19    3 C18  C20  HN9
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C7   C21  C23
CONECT      C23    3 C1   C5   C22
CONECT      C24    4 N6   C25  O29  C35
CONECT      C25    4 C24  C26  O33  H25
CONECT      C26    4 C25  C27  N31  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 N9   C27  O29  H28
CONECT      O29    2 C24  C28
CONECT      O30    1 C18
CONECT      N31    3 C26  C32  HN3
CONECT      C32    4 N31 H321 H322 H323
CONECT      O33    2 C25  C34
CONECT      C34    4 O33 H341 H342 H343
CONECT      C35    4 C24 H351 H352 H353
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN9    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT      HN3    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    STO             61
HETNAM     STO STAUROSPORINE
FORMUL      STO    C28 H26 N4 O3

RESIDUE   STP     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 S1A  O2A  O3A  O5'
CONECT      S1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    STP             46
HETNAM     STP 2'-DEOXYADENOSINE 5'-O-(1-THIOTRIPHOSPHATE)
FORMUL      STP    C10 H16 N5 O11 P3 S1

RESIDUE   STR     53
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  O20  C21
CONECT      O20    1 C20
CONECT      C21    4 C20 H211 H212 H213
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    STR             53
HETNAM     STR PROGESTERONE
FORMUL      STR    C21 H30 O2

RESIDUE   STS     35
CONECT      S10    2 C2   H10
CONECT      C2     4 S10  C1   H21  H22
CONECT      C1     4 C2   C11  C3   H1
CONECT      C11    3 C1   N13  N12
CONECT      N13    2 C11  C15
CONECT      C15    3 N13  C14  C17
CONECT      C14    3 C15  N12  C16
CONECT      N12    3 C11  C14  H12
CONECT      C16    3 C14  C19  H16
CONECT      C19    3 C16  N18  H19
CONECT      N18    3 C19  C17  H18
CONECT      C17    3 C15  N18  H17
CONECT      C3     4 C1   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      H10    1 S10
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      H12    1 N12
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H18    1 N18
CONECT      H17    1 C17
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    STS             35
HETNAM     STS 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRI
HETNAM   2 STS DIN-5-IUM
FORMUL      STS    C15 H16 N3 S1 1+

RESIDUE   STU     61
CONECT      O4     2 C25  C21
CONECT      C25    4 O4   C24  N3   H25
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22  N4   H23
CONECT      C22    4 C23  C21  O6   H22
CONECT      C21    4 O4   C22  C26  N2
CONECT      C26    4 C21 H261 H262 H263
CONECT      N2     3 C21  C18  C17
CONECT      C18    3 N2   C19  C11
CONECT      C19    3 C18  C6   N3
CONECT      C6     3 C19  C7   C5
CONECT      C7     3 C6   C10  C8
CONECT      C10    3 C7   C11  C9
CONECT      C11    3 C18  C10  C12
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 N2   C12  C16
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      C9     4 C10  N1   H91  H92
CONECT      N1     3 C9   C8   HN1
CONECT      C8     3 C7   N1   O5
CONECT      O5     1 C8
CONECT      C5     3 C6   C20  C4
CONECT      C20    3 C5   C1   N3
CONECT      C1     3 C20  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      N3     3 C25  C19  C20
CONECT      O6     2 C22  C27
CONECT      C27    4 O6  H271 H272 H273
CONECT      N4     3 C23  C28  HN4
CONECT      C28    4 N4  H281 H282 H283
CONECT      H25    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HN4    1 N4
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    STU             61
HETNAM     STU STAUROSPORINE
FORMUL      STU    C28 H26 N4 O3

RESIDUE   STX     29
CONECT      N      3 CA   CD   HN
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    C5
CONECT      O      1 C
CONECT      CD     4 N    HD1  HD2  HD3
CONECT      C5     3 C    N4   O1
CONECT      N4     2 C5   N3
CONECT      N3     2 N4   C2
CONECT      C2     3 N3   O1   C6
CONECT      O1     2 C5   C2
CONECT      C6     4 C2   C7   C8   C9
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    STX             29
HETSYN     STX 2-SARCOSINYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE
HETNAM     STX 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ET
HETNAM   2 STX HANONE
FORMUL      STX    C9 H15 N3 O2

RESIDUE   STY     28
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   S
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      S      4 OH   O2   O3   O4
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     2 S    HO4
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HO4    1 O4
CONECT      HXT    1 OXT
END   
HET    STY             28
HETNAM     STY TYROSINE-O-SULPHONIC ACID
FORMUL      STY    C9 H11 N1 O6 S1

RESIDUE   SU1     38
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C9   C10
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    3 C3   C2' H101
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C2'    3 C10  N1'  C3'
CONECT      C3'    3 C2'  C4'  C12
CONECT      C4'    3 C3'  C5'  C11
CONECT      C5'    3 N1'  C4' H5'1
CONECT      C11    4 C4' H111 H112 H113
CONECT      C12    4 C3'  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  O3   O4
CONECT      O3     1 C14
CONECT      O4     2 C14  HO4
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     HN1'    1 N1'
CONECT     H5'1    1 C5'
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HO4    1 O4
END   
HET    SU1             38
HETSYN     SU1 SU5402
HETNAM     SU1 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2
HETNAM   2 SU1 -INDOLINONE
FORMUL      SU1    C17 H16 N2 O3

RESIDUE   SU2     46
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C9   C10  H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    4 C3   C1' H101 H102
CONECT      C1'    3 C10  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N1'    3 C11  C2B  C6B
CONECT      C11    3 N1'  O3   H11
CONECT      O3     1 C11
CONECT      C2B    4 N1'  C3B H2'1 H2'2
CONECT      C3B    4 C2B  N4' H3'1 H3'2
CONECT      N4'    3 C4'  C3B  C5B
CONECT      C5B    4 N4'  C6B H5'1 H5'2
CONECT      C6B    4 N1'  C5B H6'1 H6'2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H11    1 C11
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT     H3'1    1 C3B
CONECT     H3'2    1 C3B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT     H6'1    1 C6B
CONECT     H6'2    1 C6B
END   
HET    SU2             46
HETSYN     SU2 SU4984
HETNAM     SU2 3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYLIDENYL]-2-INDOLINON
HETNAM   2 SU2 E
FORMUL      SU2    C20 H21 N3 O2

RESIDUE   SU9     29
CONECT      N5'    3 C4'  C1'  H5'
CONECT      C4'    3 N5'  N3'  H4'
CONECT      N3'    2 C4'  C2'
CONECT      C2'    3 N3'  C1'  H2'
CONECT      C1'    3 N5'  C2'  C6'
CONECT      C6'    3 C1'  C9   H6'
CONECT      C9     3 C6'  C8   C4
CONECT      C8     3 C9   O10  N7
CONECT      O10    1 C8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   O11  C3
CONECT      O11    2 C2   C12
CONECT      C12    4 O11 H121 H122 H123
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C9   C5   C3
CONECT      H5'    1 N5'
CONECT      H4'    1 C4'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H3     1 C3
END   
HET    SU9             29
HETSYN     SU9 SU9516
HETNAM     SU9 (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2
HETNAM   2 SU9 (3H)-ONE
FORMUL      SU9    C13 H11 N3 O2

RESIDUE   SUA     35
CONECT      S1     4 O1   O2   N1   C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   N2
CONECT      N2     3 C6   C7  HN21
CONECT      C7     3 N2   S2   O3
CONECT      S2     1 C7
CONECT      O3     2 C7   C8
CONECT      C8     4 O3   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  S3  H121
CONECT      S3     2 C12  C13
CONECT      C13    3 C10  S3  H131
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT     HN21    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
END   
HET    SUA             35
HETSYN     SUA 16923
HETNAM     SUA (4-SULFAMOYL-PHENYL)-THIOCARBAMIC ACID O-(2-THIOPHEN-3-
HETNAM   2 SUA YL-ETHYL) ESTER
FORMUL      SUA    C13 H14 N2 O3 S3

RESIDUE   SUB     60
CONECT      C1     3 N1   O3   C16
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C4   C11  H2
CONECT      C3     4 O1   C12  H31  H32
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      O1     2 C3   C11
CONECT      O2     1 C11
CONECT      C11    3 C2   O1   O2
CONECT      C12    4 C3  H121 H122 H123
CONECT      C13    4 C14  N2  H131 H132
CONECT      O3     1 C1
CONECT      C14    4 C13  S1  H141 H142
CONECT      S1     2 C14  C15
CONECT      C15    4 S1   C16 H151 H152
CONECT      C16    4 C1   C15  N2   H16
CONECT      N2     3 C13  C16  S2
CONECT      S2     4 N2   C17  O4   O5
CONECT      C17    3 S2   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      O4     1 S2
CONECT      O5     1 S2
CONECT      C23    4 C20 H231 H232 H233
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    SUB             60
HETSYN     SUB (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC AC
HETSYN   2 SUB ID-L-PHENYLALANINE ETHYL ESTER
HETNAM     SUB 3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CA
HETNAM   2 SUB RBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER
FORMUL      SUB    C23 H28 N2 O5 S2

RESIDUE   SUC     45
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C2'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1' H1'1 H1'2
CONECT      C2'    4 O1   C1'  C3'  O2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O2'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2'  C5'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    SUC             45
HETNAM     SUC SUCROSE
FORMUL      SUC    C12 H22 O11

RESIDUE   SUD     63
CONECT      C1     4 O2B  C27  H11  H12
CONECT      N1     3 C3   C6   C1'
CONECT      C3     3 N1   N3   O8
CONECT      N3     2 C3   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O8     1 C3
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H2
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 C1   PB
CONECT      O3B    2 PB   H3B
CONECT      C27    4 C1   C28  O33  H27
CONECT      C28    4 C27  C29  O31  C32
CONECT      C29    4 C28  O30 H291 H292
CONECT      O30    2 C29  H30
CONECT      O31    2 C28  P34
CONECT      C32    4 C28 H321 H322 H323
CONECT      O33    2 C27  H33
CONECT      P34    4 O31  O35  O36  O37
CONECT      O35    1 P34
CONECT      O36    2 P34  H36
CONECT      O37    2 P34  H37
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H2     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2A    1 O2A
xxCONECT      H3B    1 O3B
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 O30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H33    1 O33
xxCONECT      H36    1 O36
xxCONECT      H37    1 O37
END   
HET    SUD             63
HETNAM     SUD 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE
FORMUL      SUD    C14 H26 N3 O17 P3

RESIDUE   SUG     37
CONECT      O2     2 C    HO2
CONECT      N      3 CA   CV   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1 HD2A
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 O2   CA   O
CONECT      O      1 C
CONECT      CW     4 CX   CV   HW1  HW2
CONECT      CX     4 CW   CY   HX1  HX2
CONECT      CY     3 CX   OD1  OD2
CONECT      OD1    1 CY
CONECT      OD2    2 CY   HD2
CONECT      CV     3 N    CW   OXT
CONECT      OXT    1 CV
CONECT      HO2    1 O2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT     HD2A    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HW1    1 CW
CONECT      HW2    1 CW
CONECT      HX1    1 CX
CONECT      HX2    1 CX
CONECT      HD2    1 OD2
END   
HET    SUG             37
HETSYN     SUG N~2~-SUCCINYLARGININE
HETNAM     SUG N~2~-(3-CARBOXYPROPANOYL)-L-ARGININE
FORMUL      SUG    C10 H18 N4 O5

RESIDUE   SUI     20
CONECT      N      3 C1A  HN   H
CONECT      C1A    4 N    CB   C1   H1A
CONECT      CB     4 C1A  CG   HB1  HB2
CONECT      CG     3 CB   OD   N2
CONECT      OD     1 CG
CONECT      C1     3 C1A  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 CG   C1   C2A
CONECT      C2A    4 N2   C    H2A  H2B
CONECT      C      3 C2A  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      H      1 N
CONECT      H1A    1 C1A
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H2A    1 C2A
CONECT      H2B    1 C2A
CONECT      HXT    1 OXT
END   
HET    SUI             20
HETNAM     SUI (3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)ACETIC ACID
FORMUL      SUI    C6 H8 N2 O4

RESIDUE   SUJ     32
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N2
CONECT      O1     1 C1
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   OD   N2   H0
CONECT      OD     2 CD   HD
CONECT      N2     3 C1   CD   C2
CONECT      C2     4 N2   C3   C    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT      O3     2 C3   HB
CONECT      C      3 C2   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT      H0     1 CD
CONECT      HD     1 OD
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT      HB     1 O3
CONECT      HXT    1 OXT
END   
HET    SUJ             32
HETNAM     SUJ (2R,3R)-2-[(3S,6R)-3-AMINO-6-HYDROXY-2-OXOPIPERIDINYL]-
HETNAM   2 SUJ 3-HYDROXYBUTANOIC ACID
FORMUL      SUJ    C9 H16 N2 O5

RESIDUE   SUL      5
CONECT      S      4 O1   O2   O3   O4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     1 S
END   
HET    SUL              5
HETNAM     SUL SULFATE ANION
FORMUL      SUL    O4 S1 2-

RESIDUE   SUM     69
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C12
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C11    4 C12  O11 H111 H112
CONECT      C12    4 O1   C11  C13  O15
CONECT      C13    4 C12  C14  O13  H13
CONECT      C14    4 C13  C15  O14  H14
CONECT      C15    4 C14  O15  CM   H15
CONECT      O11    2 C11 HO11
CONECT      O13    2 C13 HO13
CONECT      O14    2 C14 HO14
CONECT      O15    2 C12  C15
CONECT      C21    4 C22  O21  CM   H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      O21    2 C21 HO21
CONECT      CM     4 C15  C21 HCM1 HCM2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HO11    1 O11
CONECT     HO13    1 O13
CONECT     HO14    1 O14
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     HO21    1 O21
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
END   
HET    SUM             69
HETNAM     SUM 2-[3,4-DIHYDROXY-2-HYDROXYMETHYL-5-(2-HYDROXY-NONYL)-TE
HETNAM   2 SUM TRAHYDRO-FURAN-2-YLOXY]-6-HYDROXYMETHYL-TETRA HYDRO-PYR
HETNAM   3 SUM AN-3,4,5-TRIOL
FORMUL      SUM    C20 H38 O11

RESIDUE   SUN     32
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O1     1 P1
CONECT      P1     4 OG   O1   N1   O2
CONECT      N1     3 P1   C2   C1
CONECT      C2     4 N1  H2C1 H2C2 H2C3
CONECT      C1     4 N1  H1C1 H1C2 H1C3
CONECT      O2     2 P1   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
END   
HET    SUN             32
HETSYN     SUN TABUN CONJUGATED SERINE
HETNAM     SUN O-[(R)-(DIMETHYLAMINO)(ETHOXY)PHOSPHORYL]-L-SERINE
FORMUL      SUN    C7 H17 N2 O5 P1

RESIDUE   SUO     32
CONECT      N      3 CA   CV   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE  HD1A  HD2
CONECT      NE     3 CD  HNE1 HNE2
CONECT      C      3 CA   O    O2
CONECT      O      2 C    HO
CONECT      OXT    1 CV
CONECT      O2     1 C
CONECT      CW     4 CX   CV   HW1  HW2
CONECT      CX     4 CW   CY   HX1  HX2
CONECT      CY     3 CX   OD1  OD2
CONECT      OD1    2 CY   HD1
CONECT      OD2    1 CY
CONECT      CV     3 N    OXT  CW
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD1A    1 CD
CONECT      HD2    1 CD
CONECT     HNE1    1 NE
CONECT     HNE2    1 NE
CONECT      HO     1 O
CONECT      HW1    1 CW
CONECT      HW2    1 CW
CONECT      HX1    1 CX
CONECT      HX2    1 CX
CONECT      HD1    1 OD1
END   
HET    SUO             32
HETSYN     SUO N~2~-SUCCINYLORNITHINE
HETNAM     SUO N~2~-(3-CARBOXYPROPANOYL)-L-ORNITHINE
FORMUL      SUO    C9 H16 N2 O5

RESIDUE   SUP     50
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H4
CONECT      C3     4 C2   C4   O3   H6
CONECT      C4     4 C3   C5   O4   H7
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C2'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1' H1'1 H1'2
CONECT      C2'    4 O1   C1'  C3'  O2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O2'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1'  H1'
CONECT      O2'    2 C2'  C5'
CONECT      O3'    2 C3'  H3
CONECT      O4'    2 C4'  H2
CONECT      O6'    2 C6'  P
CONECT      P      4 O6'  O10  O11  O12
CONECT      O10    1 P
CONECT      O11    2 P    H11
CONECT      O12    2 P    H12
CONECT      H1     1 C1
CONECT      H4     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H1'    1 O1'
CONECT      H3     1 O3'
CONECT      H2     1 O4'
xxCONECT      H11    1 O11
xxCONECT      H12    1 O12
END   
HET    SUP             50
HETNAM     SUP SUCROSE-6-PHOSHPATE
FORMUL      SUP    C12 H23 O14 P1

RESIDUE   SUR     34
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C6     3 N1   C5   HC6
CONECT      C2     3 N1   S2   N3
CONECT      C5     3 C6   C4   HC5
CONECT      S2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 C5   N3   O4
CONECT      O4     1 C4
CONECT      O2'    2 C2'  HO2
CONECT      O3'    2 C3'  HO3
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HN3    1 N3
CONECT      HO2    1 O2'
CONECT      HO3    1 O3'
END   
HET    SUR             34
HETNAM     SUR 1-(BETA-D-RIBOFURANOSYL)-2-THIO-URACIL-5'-PHOSPHATE
FORMUL      SUR    C9 H13 N2 O8 P1 S1

RESIDUE   SUW     62
CONECT      CX1    3 O1A  O1B  CX2
CONECT      O1A    1 CX1
CONECT      O1B    2 CX1  H1B
CONECT      CX2    4 CX1  OX2  CX3  OX6
CONECT      OX2    2 CX2  CO2
CONECT      CO2    4 OX2 HO21 HO22 HO23
CONECT      CX3    4 CX2  CX4 HX31 HX32
CONECT      CX4    4 CX3  OX4  CX5  HX4
CONECT      OX4    2 CX4  HA
CONECT      CX5    4 CX4  NX5  CX6  HX5
CONECT      NX5    3 CX5  C10  HB
CONECT      C10    3 NX5  O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      CX6    4 CX5  OX6  CX7  HX6
CONECT      OX6    2 CX2  CX6
CONECT      CX7    4 CX6  OX7  CX8  HX7
CONECT      OX7    2 CX7  HC
CONECT      CX8    4 CX7  OX8  CX9  HX8
CONECT      OX8    2 CX8  HD
CONECT      CX9    4 CX8  NX6 HX91 HX92
CONECT      NX6    3 CX9  C12  HE
CONECT      C12    3 NX6  O12  C26
CONECT      O12    1 C12
CONECT      C25    3 C26  C2A  H25
CONECT      C26    3 C12  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C2B  H28
CONECT      C2B    3 C28  C21  C2A
CONECT      C21    3 C2B  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C2A  H24
CONECT      C2A    3 C25  C2B  C24
CONECT      H1B    1 O1B
CONECT     HO21    1 CO2
CONECT     HO22    1 CO2
CONECT     HO23    1 CO2
CONECT     HX31    1 CX3
CONECT     HX32    1 CX3
CONECT      HX4    1 CX4
CONECT      HA     1 OX4
CONECT      HX5    1 CX5
CONECT      HB     1 NX5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HX6    1 CX6
CONECT      HX7    1 CX7
CONECT      HC     1 OX7
CONECT      HX8    1 CX8
CONECT      HD     1 OX8
CONECT     HX91    1 CX9
CONECT     HX92    1 CX9
CONECT      HE     1 NX6
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    SUW             62
HETNAM     SUW ME-A-9-N-(NAPHTHYL-2-CARBONYL)-AMINO-9-DEOXY-NEU5AC
FORMUL      SUW    C23 H28 N2 O9

RESIDUE   SVA     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   V
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O1     1 V
CONECT      O2     1 V
CONECT      O3     1 V
CONECT      O4     2 V    HO4
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO4    1 O4
CONECT      HXT    1 OXT
END   
HET    SVA             19
HETNAM     SVA SERINE VANADATE
FORMUL      SVA    C3 H7 N1 O7 V1 3-

RESIDUE   SVR    126
CONECT      O35    1 S31
CONECT      S31    4 O35  O36  O34  C22
CONECT      O36    1 S31
CONECT      O34    2 S31  H34
CONECT      C22    3 S31  C18  C16
CONECT      C18    3 C22  C11  H18
CONECT      C11    3 C18  S17  C6
CONECT      S17    4 C11  O23  O24  O25
CONECT      O23    1 S17
CONECT      O24    1 S17
CONECT      O25    2 S17  H25
CONECT      C16    3 C22  C10  H16
CONECT      C10    3 C16  C15  C6
CONECT      C15    3 C10  S21  C12
CONECT      S21    4 C15  O28  O29  O30
CONECT      O28    1 S21
CONECT      O29    1 S21
CONECT      O30    2 S21  H30
CONECT      C12    3 C15  C7   H12
CONECT      C7     3 C12  C3   H7
CONECT      C6     3 C11  C10  C3
CONECT      C3     3 C7   C6   N1
CONECT      N1     3 C3   C2   HN1
CONECT      C2     3 N1   O4   C5
CONECT      O4     1 C2
CONECT      C5     3 C2   C8   C9
CONECT      C8     3 C5   C13  H8
CONECT      C9     3 C5   C14  H9
CONECT      C14    3 C9   C20  H14
CONECT      C20    3 C14  C27  C13
CONECT      C27    4 C20 H271 H272 H273
CONECT      C13    3 C8   C20  N19
CONECT      N19    3 C13  C26  H19
CONECT      C26    3 N19  O32  C33
CONECT      O32    1 C26
CONECT      C33    3 C26  C37  C38
CONECT      C37    3 C33  C39  H37
CONECT      C38    3 C33  C40  H38
CONECT      C40    3 C38  C42  H40
CONECT      C42    3 C40  C39  H42
CONECT      C39    3 C37  C42  N41
CONECT      N41    3 C39  C43  H41
CONECT      C43    3 N41  O45  N44
CONECT      O45    1 C43
CONECT      N44    3 C43  C46  H44
CONECT      C46    3 N44  C47  C48
CONECT      C47    3 C46  C49  H47
CONECT      C48    3 C46  C50  H48
CONECT      C50    3 C48  C52  H50
CONECT      C52    3 C50  C49  H52
CONECT      C49    3 C47  C52  C51
CONECT      C51    3 C49  O54  N53
CONECT      O54    1 C51
CONECT      N53    3 C51  C55  H53
CONECT      C55    3 N53  C56  C57
CONECT      C56    3 C55  C58  H56
CONECT      C57    3 C55  C59  C60
CONECT      C59    4 C57 H591 H592 H593
CONECT      C60    3 C57  C62  H60
CONECT      C62    3 C60  C58  H62
CONECT      C58    3 C56  C62  C61
CONECT      C61    3 C58  O64  N63
CONECT      O64    1 C61
CONECT      N63    3 C61  C65  H63
CONECT      C65    3 N63  C67  C66
CONECT      C67    3 C65  C70  H67
CONECT      C70    3 C67  C71  H70
CONECT      C71    3 C70  S75  C68
CONECT      S75    4 C71  O80  O81  O82
CONECT      O80    1 S75
CONECT      O81    1 S75
CONECT      O82    2 S75  H82
CONECT      C66    3 C65  C68  C69
CONECT      C68    3 C71  C66  C72
CONECT      C72    3 C68  C76  H72
CONECT      C69    3 C66  S73  C74
CONECT      S73    4 C69  O77  O78  O79
CONECT      O77    1 S73
CONECT      O78    1 S73
CONECT      O79    2 S73  H79
CONECT      C74    3 C69  C76  H74
CONECT      C76    3 C72  C74  S83
CONECT      S83    4 C76  O85  O86  O84
CONECT      O85    2 S83  H85
CONECT      O86    1 S83
CONECT      O84    1 S83
CONECT      H34    1 O34
CONECT      H18    1 C18
CONECT      H25    1 O25
CONECT      H16    1 C16
CONECT      H30    1 O30
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H19    1 N19
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H41    1 N41
CONECT      H44    1 N44
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H53    1 N53
CONECT      H56    1 C56
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H63    1 N63
CONECT      H67    1 C67
CONECT      H70    1 C70
CONECT      H82    1 O82
CONECT      H72    1 C72
CONECT      H79    1 O79
CONECT      H74    1 C74
CONECT      H85    1 O85
END   
HET    SVR            126
HETSYN     SVR SURAMIN
HETNAM     SVR 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-ME
HETNAM   2 SVR THYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENE
HETNAM   3 SVR TRISULFONIC ACID
FORMUL      SVR    C51 H40 N6 O23 S6

RESIDUE   SVV     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HC
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HBC1  HA2
CONECT      OG     2 CB   P1
CONECT      O3     2 P1   H3
CONECT      P1     4 OG   O3   O2   N4
CONECT      O2     1 P1
CONECT      N4     3 P1  H4N1 H4N2
CONECT      OXT    2 C    HA
CONECT     HBC1    1 CB
CONECT      HA2    1 CB
CONECT      H3     1 O3
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      HA     1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HC     1 CA
END   
HET    SVV             20
HETNAM     SVV O-[(S)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE
FORMUL      SVV    C3 H9 N2 O5 P1

RESIDUE   SVW     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HC
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P1
CONECT      O3     1 P1
CONECT      P1     4 OG   O3   O4   N2
CONECT      O4     2 P1   H4
CONECT      N2     3 P1  H2N1 H2N2
CONECT      OXT    2 C    HXT
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      H4     1 O4
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      HXT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HC     1 CA
END   
HET    SVW             20
HETNAM     SVW O-[(R)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE
FORMUL      SVW    C3 H9 N2 O5 P1

RESIDUE   SVX     27
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      O      1 C
CONECT      OG     2 CB   P1
CONECT      P1     4 OG   C4   O6   O5
CONECT      C4     4 P1  H4C1 H4C2 H4C3
CONECT      OXT    2 C    HOT
CONECT      C2     4 O5   C1  H2C1 H2C2
CONECT      O6     1 P1
CONECT      O5     2 P1   C2
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    SVX             27
HETNAM     SVX O-[(R)-ETHOXY(METHYL)PHOSPHORYL]-L-SERINE
FORMUL      SVX    C6 H14 N1 O5 P1

RESIDUE   SVY     37
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P
CONECT      C1     4 C2   C3   O1P  H1
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT      C3     4 C1  H3C1 H3C2 H3C3
CONECT      C1'    4 C2'  C3'  O2P  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      P      4 OG   O1P  O2P  O3P
CONECT      O1P    2 C1   P
CONECT      O2P    2 C1'  P
CONECT      O3P    1 P
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    SVY             37
HETNAM     SVY O-[BIS(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE
FORMUL      SVY    C9 H20 N1 O6 P1

RESIDUE   SVZ     29
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P1
CONECT      O4     1 P1
CONECT      P1     4 OG   O4   O2   N3
CONECT      O2     2 P1   H2
CONECT      N3     3 P1   C5   H3
CONECT      C5     4 N3   C7   C6   H5
CONECT      C7     4 C5  H7C1 H7C2 H7C3
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT      H2     1 O2
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
END   
HET    SVZ             29
HETNAM     SVZ O-[(S)-HYDROXY(ISOPROPYLAMINO)PHOSPHORYL]-D-SERINE
FORMUL      SVZ    C6 H15 N2 O5 P1

RESIDUE   SWA     27
CONECT      C1     4 O1   C3   C2   HC1
CONECT      O1     2 C1   HO1
CONECT      C3     4 C1   N4   C7   HC3
CONECT      N4     3 C3   C5   C9
CONECT      C5     4 N4   C6  HC51 HC52
CONECT      C6     4 C5   C2  HC61 HC62
CONECT      C2     4 C1   C6  HC21 HC22
CONECT      C9     4 N4   C8  HC91 HC92
CONECT      C8     4 C9   O13  C7   HC8
CONECT      O13    2 C8  H13O
CONECT      C7     4 C3   C8   O11  HC7
CONECT      O11    2 C7  H11O
CONECT      HC1    1 C1
CONECT      HO1    1 O1
CONECT      HC3    1 C3
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HC8    1 C8
CONECT     H13O    1 O13
CONECT      HC7    1 C7
CONECT     H11O    1 O11
END   
HET    SWA             27
HETSYN     SWA SWAINSONINE
HETNAM     SWA 1S-8AB-OCTAHYDRO-INDOLIZIDINE-1A,2A,8B-TRIOL
FORMUL      SWA    C8 H15 N1 O3

RESIDUE   SWF     39
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5  H4C1 H4C2
CONECT      C5     4 C4   C6   C12  H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C5   C13  C22
CONECT      C13    3 C12  O14  C15
CONECT      O14    2 C13  H14
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  O21
CONECT      O21    2 C20  C22
CONECT      C22    3 C12  O21  O23
CONECT      O23    1 C22
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 O14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    SWF             39
HETSYN     SWF 4-HYDROXY-3-[(1S)-3-OXO-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE
HETNAM     SWF S-WARFARIN
FORMUL      SWF    C19 H16 O4

RESIDUE   SWI    230
CONECT      O11    1 C40
CONECT      C40    3 O11  O7   C41
CONECT      O7     2 C40  C21
CONECT      C21    4 O7   C22  C20  H21
CONECT      C22    4 C21  C23  C36  H22
CONECT      C23    4 C22  C24  O8   H23
CONECT      C24    4 C23  C25  C37  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  O9   C28  H27
CONECT      O9     2 C27  C31
CONECT      C31    4 O9   C32  C30  H31
CONECT      C32    4 C31 H321 H322 H323
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  O10  C28  H29
CONECT      O10    2 C29  C39
CONECT      C39    4 O10 H391 H392 H393
CONECT      C28    4 C27  C29 H281 H282
CONECT      C37    4 C24 H371 H372 H373
CONECT      O8     2 C23  HO8
CONECT      C36    4 C22 H361 H362 H363
CONECT      C20    4 C21  C35  C19  H20
CONECT      C35    4 C20 H351 H352 H353
CONECT      C19    4 C20  O6   C18  H19
CONECT      O6     2 C19  HO6
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  O5   C16  H17
CONECT      O5     2 C17  HO5
CONECT      C16    4 C17  C34  C15  H16
CONECT      C34    4 C16 H341 H342 H343
CONECT      C15    4 C16  O4   C14  H15
CONECT      O4     2 C15  C38
CONECT      C38    4 O4  H381 H382 H383
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12  O3   H13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      O3     2 C13  C9
CONECT      C9     4 C10  O3   C8   H9
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   O2   C6   H7
CONECT      O2     2 C7   HO2
CONECT      C6     4 C7   C5  H61A H62A
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C33  C3
CONECT      C33    4 C4  H331 H332 H333
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O1   O17
CONECT      O1     1 C1
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C72  C44
CONECT      C72    4 C43 H721 H722 H723
CONECT      C44    3 C43  C45  H44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  O12  C47  H46
CONECT      O12    2 C46 HO12
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  O13  C49  H48
CONECT      O13    2 C48  C52
CONECT      C52    4 O13  C51  C53  H52
CONECT      C51    4 C52  C50 H511 H512
CONECT      C50    3 C51  C49  H50
CONECT      C49    3 C48  C50  H49
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  O14  C55  H54
CONECT      O14    2 C54  C77
CONECT      C77    4 O14 H771 H772 H773
CONECT      C55    4 C54  C73  C56  H55
CONECT      C73    4 C55 H731 H732 H733
CONECT      C56    4 C55  O15  C57  H56
CONECT      O15    2 C56 HO15
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  O16  C59  H58
CONECT      O16    2 C58 HO16
CONECT      C59    4 C58  C74  C60  H59
CONECT      C74    4 C59 H741 H742 H743
CONECT      C60    4 C59  O17  C61  H60
CONECT      O17    2 C1   C60
CONECT      C61    4 C60  C75  C62  H61
CONECT      C75    4 C61 H751 H752 H753
CONECT      C62    4 C61  O18  C63  H62
CONECT      O18    2 C62 HO18
CONECT      C63    4 C62  C76  C64  H63
CONECT      C76    4 C63 H761 H762 H763
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C66 H651 H652
CONECT      C66    4 C65  O19  C67  H66
CONECT      O19    2 C66  C70
CONECT      C70    4 O19  C71  C69  H70
CONECT      C71    4 C70 H711 H712 H713
CONECT      C69    4 C70  C68 H691 H692
CONECT      C68    4 C69  C67  O20  H68
CONECT      C67    4 C66  C68 H671 H672
CONECT      O20    2 C68  C78
CONECT      C78    4 O20 H781 H782 H783
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H29    1 C29
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      HO8    1 O8
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H20    1 C20
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H19    1 C19
CONECT      HO6    1 O6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H17    1 C17
CONECT      HO5    1 O5
CONECT      H16    1 C16
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H15    1 C15
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT      HO2    1 O2
CONECT     H61A    1 C6
CONECT     H62A    1 C6
CONECT      H5     1 C5
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H723    1 C72
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H46    1 C46
CONECT     HO12    1 O12
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT      H52    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H50    1 C50
CONECT      H49    1 C49
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H54    1 C54
CONECT     H771    1 C77
CONECT     H772    1 C77
CONECT     H773    1 C77
CONECT      H55    1 C55
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H733    1 C73
CONECT      H56    1 C56
CONECT     HO15    1 O15
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT      H58    1 C58
CONECT     HO16    1 O16
CONECT      H59    1 C59
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H743    1 C74
CONECT      H60    1 C60
CONECT      H61    1 C61
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H753    1 C75
CONECT      H62    1 C62
CONECT     HO18    1 O18
CONECT      H63    1 C63
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H763    1 C76
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT      H66    1 C66
CONECT      H70    1 C70
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT      H68    1 C68
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H781    1 C78
CONECT     H782    1 C78
CONECT     H783    1 C78
END   
HET    SWI            230
HETNAM     SWI SWINHOLIDE A
FORMUL      SWI    C78 H132 O20

RESIDUE    SX      2
CONECT      S      1 O
CONECT      O      1 S
END   
HET    SX               2
HETNAM     SX  SULFUR OXIDE
FORMUL      SX     O1 S1

RESIDUE   SXE     35
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P1
CONECT      O1     1 P1
CONECT      P1     4 OG   O1   N1   O2
CONECT      N1     3 P1   C1   H1
CONECT      C1     4 N1   C3   C2   HB
CONECT      C3     4 C1  H3C1 H3C2 H3C3
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT      O2     2 P1   C4
CONECT      C4     4 O2   C5  H4C1 H4C2
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT      H1     1 N1
CONECT      HB     1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
END   
HET    SXE             35
HETNAM     SXE O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE
FORMUL      SXE    C8 H19 N2 O5 P1

RESIDUE   SXX     28
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O8
CONECT      O7     2 C1   H7
CONECT      O8     2 C6   C14
CONECT      O9     2 C2   C15
CONECT      C10    3 C4   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  O14
CONECT      O13    2 C12  H13
CONECT      O14    1 C12
CONECT      C15    4 O9  H151 H152 H153
CONECT      C14    4 O8  H141 H142 H143
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 O7
CONECT      H10    1 C10
CONECT      H11    1 C11
xxCONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    SXX             28
HETNAM     SXX SINAPINATE
FORMUL      SXX    C11 H12 O5

RESIDUE   SYB    140
CONECT      N1     3 C1   C38  HN1
CONECT      C1     4 N1   C2   C3   H1
CONECT      C2     3 C1   O1   N2
CONECT      O1     1 C2
CONECT      C3     4 C1   C4  H31A H32A
CONECT      C4     4 C3   H41 H42A H43A
CONECT      N2     3 C2   C5   C9
CONECT      C5     4 N2   C6   C7   H5
CONECT      C6     3 C5   O2   N3
CONECT      O2     1 C6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 N2   C8   H91  H92
CONECT      N3     3 C6   C10  C12
CONECT      C10    4 N3   C11  C13  H2
CONECT      C11    3 C10  O3   N5
CONECT      O3     1 C11
CONECT      C12    4 N3  H121 H122 H123
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N4
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N4     3 C17  C20  C21
CONECT      C20    4 N4  H201 H202 H203
CONECT      C21    4 N4  H211 H212 H213
CONECT      N5     3 C11  C22  C24
CONECT      C22    4 N5   C23  C27  H22
CONECT      C23    3 C22  O4   N6
CONECT      O4     1 C23
CONECT      C24    4 N5   C25 H241 H242
CONECT      C25    4 C24  C26  C81  H25
CONECT      C26    3 C25  C27  O5
CONECT      C27    4 C22  C26 H271 H272
CONECT      O5     1 C26
CONECT      N6     3 C23  C28  HN6
CONECT      C28    4 N6   C29  C30  H28
CONECT      C29    3 C28  O6   O7
CONECT      O6     1 C29
CONECT      C30    3 C28  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      O7     2 C29  C36
CONECT      C36    4 O7   C37  C39  H36
CONECT      C37    4 C36  C38  N7   H37
CONECT      C38    3 N1   C37  O8
CONECT      O8     1 C38
CONECT      C39    4 C36 H391 H392 H393
CONECT      N7     3 C37  C40  HN7
CONECT      C40    3 N7   O9   C41
CONECT      O9     1 C40
CONECT      C41    3 C40  N8   C45
CONECT      N8     2 C41  C42
CONECT      C42    3 N8   C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C41  C44  O10
CONECT      O10    2 C45  H10
CONECT      C81    4 C25  S81 H811 H812
CONECT      S81    2 C81  C97
CONECT      N91    3 C91  C95  C96
CONECT      C91    4 N91  C92 H911 H912
CONECT      C92    4 C91  C93 H921 H922
CONECT      C93    4 C92  C94  C97  H93
CONECT      C94    4 C93  C95 H941 H942
CONECT      C95    4 N91  C94 H951 H952
CONECT      C96    4 N91  C97 H961 H962
CONECT      C97    4 S81  C93  C96  H97
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT     H42A    1 C4
CONECT     H43A    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H2     1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HN6    1 N6
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      HN7    1 N7
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H10    1 O10
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT      H93    1 C93
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H961    1 C96
CONECT     H962    1 C96
CONECT      H97    1 C97
END   
HET    SYB            140
HETSYN     SYB QUINUPRISTIN
HETNAM     SYB 4-[4-(DIMETHYLAMINO)-N-METHYL-L-PHENYLALANINE]-5-[(2S,5
HETNAM   2 SYB R)-5-[[[(3S)-1-AZABICYCLO-[2.2.2]OCT-3-YL]THIO]METHYL]-
HETNAM   3 SYB 4-OXO-2-PIPERIDINECARBOXYLIC ACID]VIRGINIAMYCIN
FORMUL      SYB    C53 H67 N9 O10 S1

RESIDUE   SYM     21
CONECT      CB     4 CG1  CA   HB1  HB2
CONECT      CG1    4 CB   CG2  CD   HG1
CONECT      CG2    4 CG1 HG21 HG22 HG23
CONECT      CD     3 CG1  OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      C      3 OT1  OT2  CA
CONECT      OT1    1 C
CONECT      OT2    1 C
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 CB   C    N    HA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HE1    1 OE1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
END   
HET    SYM             21
HETNAM     SYM 2S,4R-4-METHYLGLUTAMATE
FORMUL      SYM    C6 H10 N1 O4 1-

RESIDUE   SYR     27
CONECT      O3     1 C8
CONECT      C8     3 O3   O4   C6
CONECT      O4     2 C8   C10
CONECT      C10    4 O4  H101 H102 H103
CONECT      C6     3 C8   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O2   C3
CONECT      O2     2 C4   C7
CONECT      C7     4 O2  H7C1 H7C2 H7C3
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   O5   C3
CONECT      O5     2 C2   C9
CONECT      C9     4 O5  H9C1 H9C2 H9C3
CONECT      C3     3 C4   C2   O1
CONECT      O1     2 C3   HA
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H1     1 C1
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      HA     1 O1
END   
HET    SYR             27
HETNAM     SYR SYRINGATE
FORMUL      SYR    C10 H12 O5

RESIDUE    T      36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H6     1 C6
END   
HET    T               36
HETNAM     T   THYMIDINE-5'-MONOPHOSPHATE
FORMUL      T      C10 H15 N2 O8 P1

RESIDUE   T10     62
CONECT      O1     2 C6   HO1
CONECT      C6     4 O1   C7  HC61 HC62
CONECT      C7     3 C6   O8   C9
CONECT      O8     1 C7
CONECT      C9     4 C7   C10  N17  HC9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C9   C18  H17
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21  N28  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      N28    3 C20  C29  H28
CONECT      C29    3 N28  O30  O31
CONECT      O30    1 C29
CONECT      O31    2 C29  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      HO1    1 O1
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 N17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 N28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    T10             62
HETNAM     T10 [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-
HETNAM   2 T10 ETHYL]-CARBAMIC ACID BENZYL ESTER
FORMUL      T10    C27 H28 N2 O5

RESIDUE   T12     56
CONECT      O56    1 N54
CONECT      N54    3 O56  O55  C13
CONECT      O55    1 N54
CONECT      C13    3 N54  C12  C14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C15  H10
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C51
CONECT      C51    3 C15  O53  N50
CONECT      O53    1 C51
CONECT      N50    3 C51  C21 HN50
CONECT      C21    3 N50  N22  N20
CONECT      N22    2 C21  C3
CONECT      C3     3 N22  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O23  C6
CONECT      O23    2 C5   C24
CONECT      C24    3 O23  O26  C25
CONECT      O26    1 C24
CONECT      C25    4 C24  C35  C31  C27
CONECT      C35    4 C25 H351 H352 H353
CONECT      C31    4 C25 H311 H312 H313
CONECT      C27    4 C25 H271 H272 H273
CONECT      C6     3 C5   C1   H6
CONECT      C2     3 C3   C1   N20
CONECT      C1     3 C6   C2   H1
CONECT      N20    3 C21  C2   C39
CONECT      C39    4 N20  C40 H391 H392
CONECT      C40    4 C39  C43 H401 H402
CONECT      C43    4 C40  O46 H431 H432
CONECT      O46    2 C43 HO46
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     HN50    1 N50
CONECT      H4     1 C4
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HO46    1 O46
END   
HET    T12             56
HETNAM     T12 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIM
HETNAM   2 T12 IDAZOL-5-YL PIVALATE
FORMUL      T12    C22 H24 N4 O6

RESIDUE   T16     67
CONECT      BR1    1 C1
CONECT      BR2    1 C1
CONECT      C1     4 BR1  BR2  C2   H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   B    N5   H4
CONECT      B      3 C4   O1A  O1B
CONECT      O1A    2 B   HO1A
CONECT      O1B    2 B   HO1B
CONECT      N5     3 C4   C6   HN5
CONECT      O6     1 C6
CONECT      C6     3 N5   O6   C7
CONECT      C7     4 C6   C7A  N8   H7
CONECT      C7A    4 C7   C7B H7A1 H7A2
CONECT      C7B    4 C7A  C7C H7B1 H7B2
CONECT      C7C    4 C7B  N8  H7C1 H7C2
CONECT      N8     3 C7   C7C  C9
CONECT      O9     1 C9
CONECT      C9     3 N8   O9   C10
CONECT      C10    4 C9   N12  C11  H10
CONECT      N12    3 C10  C13  HN2
CONECT      C11    4 C10  C21 H111 H112
CONECT      C21    3 C11  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      O13    1 C13
CONECT      C13    3 N12  O13  C14
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  O17  H17
CONECT      O17    1 C17
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT     HO1A    1 O1A
CONECT     HO1B    1 O1B
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT      H10    1 C10
CONECT      HN2    1 N12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
END   
HET    T16             67
HETNAM     T16 BOROLOG2
FORMUL      T16    C23 H32 B1 Br2 N3 O6

RESIDUE   T19     76
CONECT      C1     4 C3  H11A  H12  H13
CONECT      C2     4 C3   H21 H22A H23A
CONECT      C3     4 C1   C2   C4   H3
CONECT      C4     4 C3   B    N5   H4
CONECT      B      3 C4   O1A  O1B
CONECT      O1A    2 B    HOA
CONECT      O1B    2 B    HOB
CONECT      N5     3 C4   C6   HN5
CONECT      O6     1 C6
CONECT      C6     3 N5   O6   C7
CONECT      C7     3 C6   C7A  N8
CONECT      C7A    3 C7   C7B  H7A
CONECT      C7B    3 C7A  C7C  H7B
CONECT      C7C    3 C7B  N8   H7C
CONECT      N8     3 C7   C7C  C9
CONECT      C9     3 N8   O9   C10
CONECT      O9     1 C9
CONECT      C10    4 C9   C11  N12  H10
CONECT      C11    4 C10  C21  C31  H11
CONECT      C21    3 C11  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C31    3 C11  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      N12    3 C10  C13  HN2
CONECT      O13    1 C13
CONECT      C13    3 N12  O13  O14
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C41 H151 H152
CONECT      C41    3 C15  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C41  C45  H46
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT     H23A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HOA    1 O1A
CONECT      HOB    1 O1B
CONECT      HN5    1 N5
CONECT      H7A    1 C7A
CONECT      H7B    1 C7B
CONECT      H7C    1 C7C
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      HN2    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
END   
HET    T19             76
HETNAM     T19 PHENYLMETHYLENECARBOXY-(METHYLENEAMINO-FORMYL-DIPHENYLM
HETNAM   2 T19 ETHYL)METHY-PRO-BOROVAL
FORMUL      T19    C32 H34 B1 N3 O6

RESIDUE   T1A     29
CONECT      AS     4 C1   C3   C5   C7
CONECT      C1     4 AS   C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 AS   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 AS   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 AS   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    T1A             29
HETNAM     T1A TETRAETHYLARSONIUM ION
FORMUL      T1A    C8 H20 As1 1+

RESIDUE   T1D     36
CONECT      O      1 C
CONECT      C      3 O    N    C1
CONECT      N      3 C    S    H
CONECT      S      4 N    O1   O2   N1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S    C1   C2
CONECT      C1     4 C    N1   H1  H11A
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O3
CONECT      O3     2 C7   C8
CONECT      C8     4 O3  H8C1 H8C2 H8C3
CONECT      C9     3 C4   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H      1 N
CONECT      H1     1 C1
CONECT     H11A    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    T1D             36
HETNAM     T1D 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1
HETNAM   2 T1D ,1-DIOXIDE
FORMUL      T1D    C15 H14 N2 O4 S1

RESIDUE   T1P     50
CONECT      O33    2 P    H33
CONECT      P      4 O33  O31  O32  O27
CONECT      O31    2 P    H31
CONECT      O32    1 P
CONECT      O27    2 P    C17
CONECT      C17    4 O27  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C6   C9
CONECT      C6     3 N5   O6   N7
CONECT      O6     1 C6
CONECT      C9     3 N5   C4   C8
CONECT      C4     3 C9   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C8     3 C9   N1   N7
CONECT      N1     3 C2   C8   H1
CONECT      N7     3 C6   C8   C10
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  H19
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
xxCONECT      H33    1 O33
xxCONECT      H31    1 O31
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H19    1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    T1P             50
HETNAM     T1P 3-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY
HETNAM   2 T1P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE
HETNAM   3 T1P N PHOSPHATE
FORMUL      T1P    C13 H21 N4 O11 P1

RESIDUE   T23     42
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5  H5A1 H5A2 H5A3
CONECT      C2'    4 O2'  C1'  C3'  H2'
CONECT      O2'    2 C2'  C2M
CONECT      C2M    4 O2' H2M1 H2M2 H2M3
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  C3M  H3'
CONECT      C3M    4 C3' H3M1 H3M2 H3M3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT     H5A1    1 C5M
CONECT     H5A2    1 C5M
CONECT     H5A3    1 C5M
CONECT      H2'    1 C2'
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
END   
HET    T23             42
HETNAM     T23 2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL-THYMINE
HETNAM   2 T23 -5'-PHOSPHATE
FORMUL      T23    C12 H19 N2 O8 P1

RESIDUE   T29     68
CONECT      N1A    2 C1   HN1
CONECT      N1B    3 C1  HN11 HN12
CONECT      C1     3 N1A  N1B  S2
CONECT      S2     2 C1   C3
CONECT      C3     4 S2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   B    N7   H6
CONECT      B      3 C6   O1A  O1B
CONECT      O1A    2 B   HO1A
CONECT      O1B    2 B   HO1B
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   C9A  N10  H9
CONECT      C9A    4 C9   C9B H9A1 H9A2
CONECT      C9B    4 C9A  C9C H9B1 H9B2
CONECT      C9C    4 C9B  N10 H9C1 H9C2
CONECT      N10    3 C9   C9C  C11
CONECT      C11    3 N10  O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13  N14  H12
CONECT      C13    4 C12  C21 H131 H132
CONECT      C21    3 C13  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N14    3 C12  C15  HN4
CONECT      C15    3 N14  O15  C16
CONECT      O15    1 C15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      HN1    1 N1A
CONECT     HN11    1 N1B
CONECT     HN12    1 N1B
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT     HO1A    1 O1A
CONECT     HO1B    1 O1B
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H9C1    1 C9C
CONECT     H9C2    1 C9C
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HN4    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    T29             68
HETNAM     T29 TRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
FORMUL      T29    C22 H34 B1 N5 O5 S1

RESIDUE   T2D     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   S8   C11
CONECT      S8     4 N7   N9   O13  O14
CONECT      N9     3 S8   C10  H9
CONECT      C10    3 N9   C11  O12
CONECT      C11    4 N7   C10 H111 H112
CONECT      O12    1 C10
CONECT      O13    1 S8
CONECT      O14    1 S8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 N9
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    T2D             22
HETNAM     T2D 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE
FORMUL      T2D    C8 H8 N2 O3 S1

RESIDUE   T2M     25
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   N3   C11
CONECT      N3     3 N2   C4   HN3
CONECT      C4     3 N3   O5   O6
CONECT      O5     1 C4
CONECT      O6     2 C4   C7
CONECT      C7     4 O6   C8   C9   C10
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C7  H101 H102 H103
CONECT      C11    2 N2   N12
CONECT      N12    1 C11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HN3    1 N3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    T2M             25
HETNAM     T2M TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE
FORMUL      T2M    C7 H13 N3 O2

RESIDUE   T2P     50
CONECT      O33    2 P    H33
CONECT      P      4 O33  O31  O32  O27
CONECT      O31    2 P    H31
CONECT      O32    1 P
CONECT      O27    2 P    C17
CONECT      C17    4 O27  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C6   C9
CONECT      C6     3 N5   O6   N7
CONECT      O6     1 C6
CONECT      C9     3 N5   C4   C8
CONECT      C4     3 C9   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C8     3 C9   N1   N7
CONECT      N1     3 C2   C8   H1
CONECT      N7     3 C6   C8   C10
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  H19
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
xxCONECT      H33    1 O33
xxCONECT      H31    1 O31
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H19    1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    T2P             50
HETNAM     T2P 3-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY
HETNAM   2 T2P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE
HETNAM   3 T2P N PHOSPHATE
FORMUL      T2P    C13 H21 N4 O11 P1

RESIDUE   T2S     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  S1P  S2P  O5'
CONECT      S1P    1 P
CONECT      S2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
CONECT     HOP2    1 S2P
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    T2S             36
HETNAM     T2S THYMIDINE-5'-DITHIOPHOSPHORATE
FORMUL      T2S    C10 H15 N2 O6 P1 S2

RESIDUE   T2T     80
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      C4     3 N3   C5   O4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C2   C6   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   C5A
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4X  H5' H5''
CONECT      C4X    4 C5'  O4X  C3X  H4X
CONECT      O4X    2 C4X  C1X
CONECT      C1X    4 O4X  N1B  C2X  H1X
CONECT      N1B    3 C1X  C6B  C2B
CONECT      C6B    3 N1B  C5B  H6B
CONECT      C2B    3 N1B  O2B  N3B
CONECT      O2B    1 C2B
CONECT      N3B    3 C2B  C4B  H3B
CONECT      C4B    3 N3B  O4B  C5B
CONECT      O4B    1 C4B
CONECT      C5B    3 C6B  C4B  CAB
CONECT      CAB    4 C5B HAB1 HAB2 HAB3
CONECT      C2X    4 C1X  C3X H2X1 H2X2
CONECT      C3X    4 C4X  C2X  CH2  H3X
CONECT      CH2    4 C3X  CP  HH21 HH22
CONECT      CP     4 CH2  C2P  CX   H1P
CONECT      C2P    4 CP  H2P1 H2P2 H2P3
CONECT      CX     3 CP   OX   N5X
CONECT      OX     1 CX
CONECT      N5X    3 CX   C5X  H5X
CONECT      C5X    4 N5X  C4' H5X1 H5X2
CONECT      C4'    4 C5X  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CH3
CONECT      CH3    4 O2' HH31 HH32 HH33
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4X    1 C4X
CONECT      H1X    1 C1X
CONECT      H6B    1 C6B
CONECT      H3B    1 N3B
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     H2X1    1 C2X
CONECT     H2X2    1 C2X
CONECT      H3X    1 C3X
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT      H1P    1 CP
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H2P3    1 C2P
CONECT      H5X    1 N5X
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H2'    1 C2'
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    T2T             80
HETNAM     T2T [(2S,3S,5R)-3-[(2S)-3-({[(2R,3S,4R,5R)-3-HYDROXY-4-METH
HETNAM   2 T2T OXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL
HETNAM   3 T2T )TETRAHYDROFURAN-2-YL]METHYL}AMINO)-2-METHYL-3-OXOPROPY
HETNAM   4 T2T L]-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)
HETNAM   5 T2T TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      T2T    C25 H36 N5 O13 P1

RESIDUE    T3     35
CONECT      C1     3 C3   C11  C13
CONECT      C2     3 C4   C12  O2
CONECT      C3     3 C1   C5   HC3
CONECT      C4     3 C2   C6   HC4
CONECT      C5     3 C3   C7   I1
CONECT      C6     3 C4   C8   I2
CONECT      C7     3 C5   C9   O2
CONECT      C8     3 C6   C10  O1
CONECT      C9     3 C7   C11  I3
CONECT      C10    3 C8   C12 HC10
CONECT      C11    3 C1   C9  HC11
CONECT      C12    3 C2   C10 HC12
CONECT      C13    4 C1   C15 H131 H132
CONECT      C15    4 C13  C17  N1  HC15
CONECT      C17    3 C15  O3   O4
CONECT      I1     1 C5
CONECT      I2     1 C6
CONECT      I3     1 C9
CONECT      N1     3 C15 HN11 HN12
CONECT      O1     2 C8   HO1
CONECT      O2     2 C2   C7
CONECT      O3     2 C17  HO3
CONECT      O4     1 C17
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT     HC10    1 C10
CONECT     HC11    1 C11
CONECT     HC12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HC15    1 C15
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO1    1 O1
CONECT      HO3    1 O3
END   
HET    T3              35
HETSYN     T3  T3; THYROID HORMONE; LIOTHYRONINE
HETNAM     T3  3,5,3'TRIIODOTHYRONINE
FORMUL      T3     C15 H12 I3 N1 O4

RESIDUE   T31     34
CONECT      O3P    1 P
CONECT      P      4 O3P  S    O1P  O5'
CONECT      S      2 P    HS
CONECT      O1P    2 P    H1P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      HS     1 S
xxCONECT      H1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    T31             34
HETNAM     T31 THYMIDINE 5'-MONOTHIOPHOSPHATE
FORMUL      T31    C9 H13 N2 O8 P1 S1

RESIDUE   T32     41
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  C'   H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  N1   C'   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      C'     4 C4'  C1'  CM'  H'
CONECT      CM'    4 C'  HM'1 HM'2 HM'3
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H'     1 C'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
END   
HET    T32             41
HETNAM     T32 6'-ALPHA-METHYL CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T32    C12 H19 N2 O7 P1

RESIDUE   T33     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   I3   C4
CONECT      I3     1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C1'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8  HN81 HN82
CONECT      C9     3 C8   O9   O10
CONECT      O9     1 C9
CONECT      O10    2 C9   HO1
CONECT      C1'    3 O4   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  I3'  C4'
CONECT      I3'    1 C3'
CONECT      C4'    3 C3'  O4'  C5'
CONECT      O4'    2 C4' HO'4
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HO1    1 O10
CONECT      H2'    1 C2'
CONECT     HO'4    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    T33             35
HETNAM     T33 3,3'-DEIODO-THYROXINE
FORMUL      T33    C15 H13 I2 N1 O4

RESIDUE   T36     35
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H4     1 C4
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
END   
HET    T36             35
HETNAM     T36 SPLIT LINKAGE THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T36    C10 H15 N2 O7 P1

RESIDUE   T37     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C3' HN31 HN32
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C6     3 N1   C5   H6
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HN31    1 N3'
CONECT     HN32    1 N3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H6     1 C6
END   
HET    T37             37
HETNAM     T37 3'-AMINO-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE
FORMUL      T37    C10 H16 N3 O7 P1

RESIDUE   T38     47
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  OC' HA'1 HA'2
CONECT      CB'    4 OC'  CD' HB'1 HB'2
CONECT      OC'    2 CA'  CB'
CONECT      CD'    4 CB' HD'1 HD'2 HD'3
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    T38             47
HETNAM     T38 2'-O-ETHOXYMETHYLENE THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T38    C13 H21 N2 O10 P1

RESIDUE   T39     47
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CD'  CB'
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
END   
HET    T39             47
HETNAM     T39 2'-O-METHOXYETHYLENE THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T39    C13 H21 N2 O10 P1

RESIDUE   T3A     32
CONECT      S1     4 O1   O2   O3   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   HO3
CONECT      C1     4 S1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C4   HN1
CONECT      C4     4 N1   C5   C6   C7
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   HO5
CONECT      C6     4 C4   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 C4   O7   H71  H72
CONECT      O7     2 C7   HO7
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO7    1 O7
END   
HET    T3A             32
HETNAM     T3A N-(TRIS(HYDROXYMETHYL)METHYL)-3-AMINOPROPANESULFONIC AC
HETNAM   2 T3A ID
FORMUL      T3A    C7 H17 N1 O6 S1

RESIDUE   T3O     41
CONECT      CAN    4 CAD  CAP HAN1 HAN2
CONECT      CAD    4 CAN  CAI  CAB  HAD
CONECT      CAI    3 CAD  CAL  CAO
CONECT      CAL    4 CAI HAL1 HAL2 HAL3
CONECT      CAO    3 CAI  CAM  HAO
CONECT      CAM    4 CAO  CAP HAM1 HAM2
CONECT      CAP    4 CAN  CAM  CAK  HAP
CONECT      CAK    4 CAP  CAF  CAQ  OAR
CONECT      CAF    4 CAK HAF1 HAF2 HAF3
CONECT      CAQ    4 CAK HAQ1 HAQ2 HAQ3
CONECT      OAR    2 CAK  CAB
CONECT      CAB    4 CAD  OAR  CAA  HAB
CONECT      CAA    3 CAB  CAC  CAE
CONECT      CAC    3 CAA  CAH  HAC
CONECT      CAH    3 CAC  CAJ  HAH
CONECT      CAJ    3 CAH  OAS  CAG
CONECT      OAS    2 CAJ HOAS
CONECT      CAG    3 CAJ  CAE  HAG
CONECT      CAE    3 CAA  CAG  HAE
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAD    1 CAD
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAL3    1 CAL
CONECT      HAO    1 CAO
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAP    1 CAP
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAQ3    1 CAQ
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAH    1 CAH
CONECT     HOAS    1 OAS
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
END   
HET    T3O             41
HETNAM     T3O 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-
HETNAM   2 T3O EN-2-YL]PHENOL
FORMUL      T3O    C17 H22 O2

RESIDUE   T3P     36
CONECT      P      4 OP1  OP2  OP3  O3'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H51    1 C5M
CONECT      H52    1 C5M
CONECT      H53    1 C5M
CONECT      H6     1 C6
END   
HET    T3P             36
HETSYN     T3P ALPHA-ANOMERIC THYMIDINE-3'-PHOSPHATE
HETNAM     T3P THYMIDINE-3'-PHOSPHATE
FORMUL      T3P    C10 H15 N2 O8 P1

RESIDUE   T41     40
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3' H2'1
CONECT      O2'    2 C2'  C6'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3'  HA
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      C6'    4 O2'  H11  H12  H13
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HA     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H11    1 C6'
CONECT      H12    1 C6'
CONECT      H13    1 C6'
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    T41             40
HETNAM     T41 1-(2-O-METHYL-BETA-D-ARABINOFURANOSYL)THYMIDINE 5'-MONO
HETNAM   2 T41 PHOSPHATE
FORMUL      T41    C11 H17 N2 O9 P1

RESIDUE   T42     81
CONECT      C1     4 O2  H11A H12A  H13
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21 H22A
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   B    N6   H5
CONECT      B      3 C5   O1A  O1B
CONECT      O1A    2 B    HOA
CONECT      O1B    2 B    HOB
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O7   C8
CONECT      O7     1 C7
CONECT      C8     3 C7   C8A  N9
CONECT      C8A    3 C8   C8B  HA8
CONECT      C8B    3 C8A  C8C  HB8
CONECT      C8C    3 C8B  N9   HC8
CONECT      N9     3 C8   C8C  C10
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  N13  H11
CONECT      C12    4 C11  C21  C31  H12
CONECT      N13    3 C11  C14  HN3
CONECT      C14    4 N13  O14  N41  H14
CONECT      O14    2 C14  HO4
CONECT      C21    3 C12  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C31    3 C12  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      N41    3 C14  C42  C46
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  O44 H431 H432
CONECT      O44    2 C43  C45
CONECT      C45    4 O44  C46 H451 H452
CONECT      C46    4 N41  C45 H461 H462
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HOA    1 O1A
CONECT      HOB    1 O1B
CONECT      HN6    1 N6
CONECT      HA8    1 C8A
CONECT      HB8    1 C8B
CONECT      HC8    1 C8C
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HN3    1 N13
CONECT      H14    1 C14
CONECT      HO4    1 O14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
END   
HET    T42             81
HETNAM     T42 MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID
FORMUL      T42    C30 H39 B1 N4 O7

RESIDUE   T44     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   I3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   I5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   N8   H8
CONECT      C9     3 C8   O9   O10
CONECT      C1'    3 C2'  C6'  O4
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  I3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  I5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N8     3 C8  HN81 HN82
CONECT      O4     2 C4   C1'
CONECT      O4'    2 C4' HO4'
CONECT      O9     1 C9
CONECT      O10    2 C9   HO1
CONECT      I3     1 C3
CONECT      I3'    1 C3'
CONECT      I5     1 C5
CONECT      I5'    1 C5'
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     HO4'    1 O4'
CONECT      HO1    1 O10
END   
HET    T44             35
HETNAM     T44 3,5,3',5'-TETRAIODO-L-THYRONINE
FORMUL      T44    C15 H11 I4 N1 O4

RESIDUE   T48     39
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  C    H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  N1   C    H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C      4 C4'  C1'  O    H
CONECT      C6     3 N1   C5   H6
CONECT      O      2 C    HB
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H      1 C
CONECT      H6     1 C6
CONECT      HB     1 O
END   
HET    T48             39
HETNAM     T48 6'-ALPHA-HYDROXY CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T48    C11 H17 N2 O8 P1

RESIDUE   T49     36
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  S    H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  N1   S    H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      S      2 C4'  C1'
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
END   
HET    T49             36
HETNAM     T49 S4'-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE
FORMUL      T49    C10 H15 N2 O7 P1 S1

RESIDUE   T4A     30
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   I3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   I5
CONECT      C6     3 C1   C5   H61
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O8   O9
CONECT      C1'    3 C6'  C2'  O4
CONECT      C6'    3 C1'  C5' H6'1
CONECT      C5'    3 C6'  C4'  I5'
CONECT      C4'    3 C5'  C3'  O4'
CONECT      C3'    3 C4'  C2'  I3'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      I3     1 C3
CONECT      I5     1 C5
CONECT      I5'    1 C5'
CONECT      I3'    1 C3'
CONECT      O8     1 C8
CONECT      O9     2 C8  HO91
CONECT      O4     2 C4   C1'
CONECT      O4'    2 C4' H4'O
CONECT      H21    1 C2
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H6'1    1 C6'
CONECT     H2'1    1 C2'
CONECT     HO91    1 O9
CONECT     H4'O    1 O4'
END   
HET    T4A             30
HETNAM     T4A 3,3',5,5'-TETRAIODOTHYROACETIC ACID
FORMUL      T4A    C14 H8 I4 O4

RESIDUE   T4B     62
CONECT      C1     3 C    C5   H1
CONECT      C2     3 C3   C14  C6
CONECT      C3     3 C2   C11  H3
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C    H8
CONECT      C9     4 C10  O2   H91  H92
CONECT      C10    3 C9   O    O1
CONECT      C11    3 C3   C12  O2
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C2   C13  H14
CONECT      C15    4 C21 H151 H152 H153
CONECT      C16    3 C19  C30  C17
CONECT      C19    3 C16  C20  C18
CONECT      C20    3 C19  C21  N
CONECT      C21    4 C15  C20 H211 H212
CONECT      C22    3 C17  C28  H22
CONECT      C24    3 C23  C25  H24
CONECT      C27    3 C4   C18  C23
CONECT      C30    3 C16  C29  H30
CONECT      C      3 C1   C8   H
CONECT      C4     3 C27  C26  H4
CONECT      C5     3 C1   C6   N
CONECT      C6     3 C2   C7   C5
CONECT      O      2 C10  HO
CONECT      O1     1 C10
CONECT      O2     2 C9   C11
CONECT      C17    3 C16  C22  H17
CONECT      N      3 C20  C5   N1
CONECT      N1     2 N    C18
CONECT      C18    3 C19  C27  N1
CONECT      C23    3 C24  C27  H23
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C4   C25  H26
CONECT      C28    3 C22  C29  H28
CONECT      C29    3 C30  C28  H29
CONECT      HO     1 O
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H1     1 C1
CONECT      H      1 C
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    T4B             62
HETNAM     T4B ((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPHENYLY
HETNAM   2 T4B L)OXY)ACETIC ACID
FORMUL      T4B    C31 H26 N2 O3

RESIDUE   T4P     50
CONECT      O33    2 P    H33
CONECT      P      4 O33  O31  O32  O27
CONECT      O31    2 P    H31
CONECT      O32    1 P
CONECT      O27    2 P    C17
CONECT      C17    4 O27  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C6   C9
CONECT      C6     3 N5   O6   N7
CONECT      O6     1 C6
CONECT      C9     3 N5   C4   C8
CONECT      C4     3 C9   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C8     3 C9   N1   N7
CONECT      N1     3 C2   C8   H1
CONECT      N7     3 C6   C8   C10
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  H19
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
xxCONECT      H33    1 O33
xxCONECT      H31    1 O31
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H19    1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    T4P             50
HETNAM     T4P 3-{2,6,8-TRIOXO-9-[(2R,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY
HETNAM   2 T4P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE
HETNAM   3 T4P N PHOSPHATE
FORMUL      T4P    C13 H21 N4 O11 P1

RESIDUE   T4S     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   SE   C5
CONECT      SE     2 C4   HSE
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      HSE    1 SE
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    T4S             36
HETNAM     T4S 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 T4S -4-HYDROSELENO-5-METHYLPYRIMIDIN-2(1H)-ONE
FORMUL      T4S    C10 H15 N2 O7 P1 Se1

RESIDUE   T50     41
CONECT      N1     3 C2   C8   C10
CONECT      C2     3 N1   N3   C17
CONECT      N3     2 C2   C9
CONECT      C4     3 C5   C9   C4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 N3   C4   C8
CONECT      C17    3 C2   C18  C22
CONECT      C18    3 C17  C19  F1
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  F2
CONECT      F1     1 C18
CONECT      F2     1 C22
CONECT      C10    4 N1   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  F3
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  F4
CONECT      F3     1 C12
CONECT      F4     1 C16
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    T50             41
HETNAM     T50 1-(2,6-DIFLUOROBENZYL)-2-(2,6-DIFLUOROPHENYL)-4-METHYL-
HETNAM   2 T50 1H-BENZIMIDAZOLE
FORMUL      T50    C21 H14 F4 N2

RESIDUE   T5A     85
CONECT      N1B    3 C6B  C2B  C1E
CONECT      C6B    3 N1B  C5B  HB6
CONECT      C2B    3 N1B  O2B  N3B
CONECT      O2B    1 C2B
CONECT      N3B    3 C2B  C4B  HN3
CONECT      C4B    3 N3B  O4B  C5B
CONECT      O4B    1 C4B
CONECT      C5B    3 C6B  C4B  C7B
CONECT      C7B    4 C5B HB71 HB72 HB73
CONECT      C5E    4 C4E  O5E HB51 HB52
CONECT      C4E    4 C5E  O4E  C3E  HB4
CONECT      O4E    2 C4E  C1E
CONECT      C1E    4 N1B  O4E  C2E  HB1
CONECT      C2E    4 C1E  C3E HB21 HB22
CONECT      C3E    4 C4E  C2E  O3E  HB3
CONECT      O3E    2 C3E HB'3
CONECT      PA     4 O1A  O2A  O5E  O3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O5E    2 C5E  PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2X  O3B
CONECT      O1B    1 PB
CONECT      O2X    2 PB  HO2B
CONECT      O3B    2 PB   PC
CONECT      PC     4 O3B  O1C  O2C  O3C
CONECT      O1C    1 PC
CONECT      O2C    2 PC  HO2C
CONECT      O3C    2 PC   PD
CONECT      PD     4 O3C  O1D  O2D  O3D
CONECT      O1D    2 PD  HO1D
CONECT      O2D    1 PD
CONECT      O3D    2 PD   PE
CONECT      PE     4 O3D  O1E  O2E  O5F
CONECT      O1E    2 PE  HO1E
CONECT      O2E    1 PE
CONECT      O5F    2 PE   C5F
CONECT      C5F    4 O5F  C4F HA51 HA52
CONECT      C4F    4 C5F  O4F  C3F  HA4
CONECT      O4F    2 C4F  C1F
CONECT      C1F    4 O4F  C2F  N9A  HA1
CONECT      C2F    4 C1F  O2F  C3F  HC2
CONECT      O2F    2 C2F  HO2
CONECT      C3F    4 C4F  C2F  O3F  HC3
CONECT      O3F    2 C3F  HA3
CONECT      N9A    3 C1F  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  HA2
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HA61 HA62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  HA8
CONECT      HB6    1 C6B
CONECT      HN3    1 N3B
CONECT     HB71    1 C7B
CONECT     HB72    1 C7B
CONECT     HB73    1 C7B
CONECT     HB51    1 C5E
CONECT     HB52    1 C5E
CONECT      HB4    1 C4E
CONECT      HB1    1 C1E
CONECT     HB21    1 C2E
CONECT     HB22    1 C2E
CONECT      HB3    1 C3E
CONECT     HB'3    1 O3E
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2X
xxCONECT     HO2C    1 O2C
xxCONECT     HO1D    1 O1D
xxCONECT     HO1E    1 O1E
CONECT     HA51    1 C5F
CONECT     HA52    1 C5F
CONECT      HA4    1 C4F
CONECT      HA1    1 C1F
CONECT      HC2    1 C2F
CONECT      HO2    1 O2F
CONECT      HC3    1 C3F
CONECT      HA3    1 O3F
CONECT      HA2    1 C2A
CONECT     HA61    1 N6A
CONECT     HA62    1 N6A
CONECT      HA8    1 C8A
END   
HET    T5A             85
HETNAM     T5A P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE
FORMUL      T5A    C20 H30 N7 O23 P5

RESIDUE   T5P     50
CONECT      O33    2 P    H33
CONECT      P      4 O33  O31  O32  O27
CONECT      O31    2 P    H31
CONECT      O32    1 P
CONECT      O27    2 P    C17
CONECT      C17    4 O27  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C6   C9
CONECT      C6     3 N5   O6   N7
CONECT      O6     1 C6
CONECT      C9     3 N5   C4   C8
CONECT      C4     3 C9   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C8     3 C9   N1   N7
CONECT      N1     3 C2   C8   H1
CONECT      N7     3 C6   C8   C10
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  H19
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
xxCONECT      H33    1 O33
xxCONECT      H31    1 O31
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H19    1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    T5P             50
HETNAM     T5P 3-{2,6,8-TRIOXO-9-[(2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY
HETNAM   2 T5P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE
HETNAM   3 T5P N PHOSPHATE
FORMUL      T5P    C13 H21 N4 O11 P1

RESIDUE   T66     50
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4'  CB  H5'1
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    3 C2' H1'1 H1'2
CONECT      N1     3 C8'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      CB     4 C5'  CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
END   
HET    T66             50
HETNAM     T66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-THYMINE
FORMUL      T66    C15 H25 N5 O5

RESIDUE   T6A     54
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C10  HN6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    3 N6   O10  N11
CONECT      O10    1 C10
CONECT      N11    3 C10  C12  HN1
CONECT      C12    4 N11  C13  C14  H12
CONECT      C13    3 C12  ODA  ODB
CONECT      ODA    1 C13
CONECT      ODB    2 C13  H13
CONECT      C14    4 C12  O14  C15  H14
CONECT      O14    2 C14  HO4
CONECT      C15    4 C14 H151 H152 H153
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT      H2     1 C2
CONECT      HN1    1 N11
CONECT      H12    1 C12
xxCONECT      H13    1 ODB
CONECT      H14    1 C14
CONECT      HO4    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    T6A             54
HETSYN     T6A N-(NEBULARIN-6-YLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHAT
HETSYN   2 T6A E
HETNAM     T6A N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)CARBAMOYL]THREONINE
HETNAM   2 T6A -5'-MONOPHOSPHATE
FORMUL      T6A    C15 H21 N6 O11 P1

RESIDUE   T6P     50
CONECT      C1     4 C2   O1   O5   HC1
CONECT      C2     4 C1   C3   O2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   O5   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O1     2 C1   C1P
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1P    4 O1   C2P  O5P HC1P
CONECT      C2P    4 C1P  C3P  O2P HC2P
CONECT      C3P    4 C2P  C4P  O3P HC3P
CONECT      C4P    4 C3P  C5P  O4P HC4P
CONECT      C5P    4 C4P  C6P  O5P HC5P
CONECT      C6P    4 C5P  O6P H6P1 H6P2
CONECT      O2P    2 C2P HO2P
CONECT      O3P    2 C3P HO3P
CONECT      O4P    2 C4P HO4P
CONECT      O5P    2 C1P  C5P
CONECT      O6P    2 C6P  P
CONECT      P      4 O6P  O7P  O8P  O9P
CONECT      O7P    2 P   HOP7
CONECT      O8P    2 P   HOP8
CONECT      O9P    1 P
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     HC1P    1 C1P
CONECT     HC2P    1 C2P
CONECT     HC3P    1 C3P
CONECT     HC4P    1 C4P
CONECT     HC5P    1 C5P
CONECT     H6P1    1 C6P
CONECT     H6P2    1 C6P
CONECT     HO2P    1 O2P
CONECT     HO3P    1 O3P
CONECT     HO4P    1 O4P
xxCONECT     HOP7    1 O7P
xxCONECT     HOP8    1 O8P
END   
HET    T6P             50
HETNAM     T6P TREHALOSE-6-PHOSPHATE
FORMUL      T6P    C12 H23 O14 P1

RESIDUE   T76     68
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   O12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6  CL68
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   N8   H71  H72
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   C10  O11
CONECT      C10    4 C9   C18  N21  H10
CONECT      O11    1 C9
CONECT      O12    2 C2   C43
CONECT      C18    4 C10  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C10  C20  C29
CONECT      C29    3 N21  C30  O44
CONECT      C30    4 C29  N31  C45  H30
CONECT      N31    3 C30  C32  H31
CONECT      C32    3 N31  O33  C34
CONECT      O33    1 C32
CONECT      C34    4 C32  C35 H341 H342
CONECT      C35    4 C34  N38 H351 H352
CONECT      N38    3 C35  C41  H38
CONECT      C41    3 N38  O42  C43
CONECT      O42    1 C41
CONECT      C43    4 O12  C41 H431 H432
CONECT      O44    1 C29
CONECT      C45    4 C30  C47  C51  H45
CONECT      C47    4 C45  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C45  C50 H511 H512
CONECT     CL68    1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 N8
CONECT      H10    1 C10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H30    1 C30
CONECT      H31    1 N31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H38    1 N38
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H45    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
END   
HET    T76             68
HETNAM     T76 (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OC
HETNAM   2 T76 TAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZ
HETNAM   3 T76 A-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE
FORMUL      T76    C25 H33 Cl1 N4 O5

RESIDUE   T80     94
CONECT      C1     4 O2   H11  H12  H13
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C7   H61  H62
CONECT      C7     4 C6   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H91  H92
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    T80             94
HETNAM     T80 METHYLPENTA(OXYETHYL) HEPTADECANOATE
FORMUL      T80    C29 H58 O7

RESIDUE   T87     70
CONECT      N1     2 C1   HN1
CONECT      N2     3 C1  HN21 HN22
CONECT      C1     3 N1   N2   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   N
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C2   C6   HC7
CONECT      N      3 C5   C    HN
CONECT      C      4 N    C8   H1C  H2C
CONECT      N3     2 C8   C7A
CONECT      C8     3 C    N3   N9
CONECT      N9     3 C8   C3A  C14
CONECT      C3A    3 N9   C7A  C10
CONECT      C7A    3 N3   C3A  C13
CONECT      C10    3 C3A  C11 H10C
CONECT      C11    3 C10  C12 H11C
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C7A  C12 H13C
CONECT      C14    4 N9  H141 H142 H143
CONECT      C9     4 C15  C16 HC91 HC92
CONECT      C15    4 C9   C16 H151 H152
CONECT      C16    4 C12  C9   C15  C17
CONECT      C17    3 C16  N4   C18
CONECT      N4     2 C17  OH
CONECT      N5     2 C18  C22
CONECT      C18    3 C17  N5   C19
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C19  C21 H20C
CONECT      C21    3 C20  C22 H21C
CONECT      C22    3 N5   C21  H22
CONECT      OH     2 N4   C23
CONECT      C23    4 OH   C24 H231 H232
CONECT      C24    3 C23  O2   O3
CONECT      O2     1 C24
CONECT      O3     2 C24  C26
CONECT      C25    4 C26 H251 H252 H253
CONECT      C26    4 O3   C25 H261 H262
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HN     1 N
CONECT      H1C    1 C
CONECT      H2C    1 C
CONECT     H10C    1 C10
CONECT     H11C    1 C11
CONECT     H13C    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H19C    1 C19
CONECT     H20C    1 C20
CONECT     H21C    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    T87             70
HETNAM     T87 [(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1
HETNAM   2 T87 H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLE
HETNAM   3 T87 NEAMINOOXY]-ACETIC ACID ETHYL ESTER
FORMUL      T87    C29 H31 N7 O3

RESIDUE   T98     36
CONECT      C1     4 C2  H11A H12A  H13
CONECT      C2     4 C1   C3   O1   C16
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   N1
CONECT      N1     3 C8   C9   HN1
CONECT      C9     3 N1   S1   O1
CONECT      S1     1 C9
CONECT      O1     2 C2   C9
CONECT      C10    3 C5   C11  N2
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N2   C15
CONECT      N2     3 C10  C13  C14
CONECT      C14    4 N2  H141 H142 H143
CONECT      C15    2 C13  N3
CONECT      N3     1 C15
CONECT      C16    4 C2  H161 H162 H163
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    T98             36
HETSYN     T98 TANAPROGET
HETNAM     T98 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-
HETNAM   2 T98 6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE
FORMUL      T98    C16 H15 N3 O1 S1

RESIDUE   TA1    113
CONECT      O01    2 C01 H011
CONECT      C01    4 O01  C02  C43  C45
CONECT      C02    4 C01  O02  C10 H021
CONECT      O02    2 C02  C03
CONECT      C03    3 O02  O03  C04
CONECT      O03    1 C03
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 HC71
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C04  C08 H091
CONECT      C10    4 C02  C11  C18 H101
CONECT      C11    4 C10  O04  C14  C15
CONECT      O04    2 C11  C12
CONECT      C12    3 O04  O05  C13
CONECT      O05    1 C12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C11  O06 H141 H142
CONECT      O06    2 C14  C15
CONECT      C15    4 C11  O06  C16 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  O07  C18 H171
CONECT      O07    2 C17 H071
CONECT      C18    4 C10  C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    3 C18  O08  C21
CONECT      O08    1 C20
CONECT      C21    4 C20  O09  C24 H211
CONECT      O09    2 C21  C22
CONECT      C22    3 O09  O10  C23
CONECT      O10    1 C22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 C21  C25  C45
CONECT      C25    3 C24  C26  C44
CONECT      C26    4 C25  O11  C43 H261
CONECT      O11    2 C26  C27
CONECT      C27    3 O11  O12  C28
CONECT      O12    1 C27
CONECT      C28    4 C27  O13  C29 H281
CONECT      O13    2 C28 HO11
CONECT      C29    4 C28  N01  C37 H291
CONECT      N01    3 C29  C30 HN01
CONECT      C30    3 N01  O14  C31
CONECT      O14    1 C30
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C31  C35 H361
CONECT      C37    3 C29  C38  C42
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C40  C42 H411
CONECT      C42    3 C37  C41 H421
CONECT      C43    4 C01  C26 H431 H432
CONECT      C44    4 C25 H441 H442 H443
CONECT      C45    4 C01  C24  C46  C47
CONECT      C46    4 C45 H461 H462 H463
CONECT      C47    4 C45 H471 H472 H473
CONECT     H011    1 O01
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     HC71    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H071    1 O07
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     HO11    1 O13
CONECT     H291    1 C29
CONECT     HN01    1 N01
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    TA1            113
HETNAM     TA1 TAXOL
FORMUL      TA1    C47 H51 N1 O14

RESIDUE   TA2     25
CONECT      OH1    2 COH HOH1
CONECT      COH    4 OH1  C    CA   HOH
CONECT      C      4 COH  O    H1   H2
CONECT      O      2 C    HO
CONECT      CA     4 COH  N    CG   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CG     3 CA   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT     HOH1    1 OH1
CONECT      HOH    1 COH
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
END   
HET    TA2             25
HETNAM     TA2 (2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL
FORMUL      TA2    C9 H13 N1 O2

RESIDUE   TA3     37
CONECT      OP3    1 P
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    2 P   HO1P
CONECT      OP2    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C6
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   C5M  C6   H5
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     4 N1   N3   C5   H6
xxCONECT     HO1P    1 OP1
xxCONECT     HO2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    TA3             37
HETNAM     TA3 (4S,5R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFU
HETNAM   2 TA3 RANOSYL)-5-METHYL-1,3-DIAZABICYCLO[2.2.0]HEXAN-2-ONE
FORMUL      TA3    C10 H17 N2 O7 P1

RESIDUE   TA4     31
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   NT1  HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      NT1    3 CA   CT5  NT2
CONECT      CT5    3 NT1  CT4  HT5
CONECT      CT4    3 CT5  NT3  CT6
CONECT      NT3    2 CT4  NT2
CONECT      NT2    2 NT1  NT3
CONECT      CT6    4 CT4  N   HT61 HT62
CONECT      N      3 CT6  H    H2
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HT5    1 CT5
CONECT     HT61    1 CT6
CONECT     HT62    1 CT6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    TA4             31
HETNAM     TA4 (S)-2-[4-(AMINOMETHYL)-1H-1,2,3-TRIAZOL-1-YL]-4-METHYLP
HETNAM   2 TA4 ENTANOIC ACID
FORMUL      TA4    C9 H16 N4 O2

RESIDUE   TA6     29
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      H1     1 O1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    TA6             29
HETSYN     TA6 6-O-PHOSPHONO-BETA-L-TAGATOFURANOSE
HETNAM     TA6 TAGATOSE-6-PHOSPHATE
FORMUL      TA6    C6 H13 O9 P1

RESIDUE   TAA     58
CONECT      P1     4 O1   O2   O3   C1
CONECT      O1     2 P1   C10
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      C1     4 P1   C2  HC11 HC12
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   HC3
CONECT      C7     3 C2   C6   HC7
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C7   C5   HC6
CONECT      N1     3 C5   C8   HN1
CONECT      C8     3 N1   O4   C9
CONECT      O4     1 C8
CONECT      C9     4 C8   F1   F2   F3
CONECT      F1     1 C9
CONECT      F2     1 C9
CONECT      F3     1 C9
CONECT      C10    4 O1   C11  C15  H10
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C11  O5  H121 H122
CONECT      O5     2 C12  HO5
CONECT      N2     3 C11  C13  HN2
CONECT      C13    4 N2   O6   C14  H13
CONECT      O6     2 C13  HO6
CONECT      C14    4 C13  CL1  CL2  H14
CONECT      CL1    1 C14
CONECT      CL2    1 C14
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C20    3 C15  C19  H20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N3
CONECT      C19    3 C20  C18  H19
CONECT      N3     3 C18  O7   O8
CONECT      O7     1 N3
CONECT      O8     1 N3
xxCONECT      HO2    1 O2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC3    1 C3
CONECT      HC7    1 C7
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO5    1 O5
CONECT      HN2    1 N2
CONECT      H13    1 C13
CONECT      HO6    1 O6
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    TAA             58
HETNAM     TAA [4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]-PHOSPHONIC ACI
HETNAM   2 TAA D MONO-[2-(2,2-DICHLORO-1-HYDROXY-ETHYLAMINO)-3-HYDROXY
HETNAM   3 TAA -1-(4-NITRO-PHENYL)-PROPYL] ESTER
FORMUL      TAA    C20 H21 Cl2 F3 N3 O8 P1

RESIDUE   TAB     59
CONECT      C1'    3 C2'  C6'  N8'
CONECT      C2'    3 C1'  C3'  CL8
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C5' H4'1
CONECT      C5'    3 C4'  C6'  C9'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      CL8    1 C2'
CONECT      N8'    2 C1'  N65
CONECT      C9'    3 C5'  C10  C15
CONECT      C10    3 C9'  C11  N17
CONECT      C11    4 C10  C20 H111 H112
CONECT      N17    2 C10  C14
CONECT      C14    3 N17  N22  N15
CONECT      N22    3 C14 HN21 HN22
CONECT      N15    2 C14  C15
CONECT      C15    3 C9'  N15  N20
CONECT      N20    3 C15 HN11 HN12
CONECT      N18    3 C19  C21  N65
CONECT      C19    4 N18  C27 H191 H192
CONECT      C20    4 C11 H201 H202 H203
CONECT      C21    4 N18  C22 H211 H212
CONECT      C22    4 C21  O23 H221 H222
CONECT      O23    2 C22  C24
CONECT      C24    3 O23  C25  O26
CONECT      C25    4 C24 H251 H252 H253
CONECT      O26    1 C24
CONECT      C27    3 C19  C28  C29
CONECT      C28    3 C27  C32 H281
CONECT      C29    3 C27  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C28  C31 H321
CONECT      N65    2 N8'  N18
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN21    1 N22
CONECT     HN22    1 N22
CONECT     HN11    1 N20
CONECT     HN12    1 N20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
END   
HET    TAB             59
HETNAM     TAB ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-
HETNAM   2 TAB 5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER
FORMUL      TAB    C23 H26 Cl1 N7 O2

RESIDUE   TAC     56
CONECT      C1     3 O1   C2   C1C
CONECT      O1     1 C1
CONECT      C2     3 C1   C21  C3
CONECT      C21    3 C2   O21  N21
CONECT      O21    1 C21
CONECT      N21    3 C21 HN21 HN22
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C41  H4
CONECT      N4     3 C4   C42  C43
CONECT      C42    4 N4  H421 H422 H423
CONECT      C43    4 N4  H431 H432 H433
CONECT      C41    4 C4   C5   C1C  H41
CONECT      C5     4 C41  C51 H51A  H52
CONECT      C51    4 C5   C6   C1B  H51
CONECT      C6     4 C51  C62  O6   C61
CONECT      C62    4 C6  H621 H622 H623
CONECT      O6     2 C6   HO6
CONECT      C61    3 C6   C7   C1A
CONECT      C7     3 C61  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C1A
CONECT      O10    2 C10  HO1
CONECT      C1A    3 C61  C10  C11
CONECT      C11    3 C1A  O11  C1B
CONECT      O11    1 C11
CONECT      C1B    3 C51  C11  C12
CONECT      C12    3 C1B  O12  C1C
CONECT      O12    2 C12  HO2
CONECT      C1C    4 C1   C41  C12  O1C
CONECT      O1C    2 C1C  HOC
CONECT     HN21    1 N21
CONECT     HN22    1 N21
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H41    1 C41
CONECT     H51A    1 C5
CONECT      H52    1 C5
CONECT      H51    1 C51
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO1    1 O10
CONECT      HO2    1 O12
CONECT      HOC    1 O1C
END   
HET    TAC             56
HETNAM     TAC TETRACYCLINE
FORMUL      TAC    C22 H24 N2 O8

RESIDUE   TAD     70
CONECT      PA     4 O1A  O2A  O5B  C3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C3     4 PA   PN   H31  H32
CONECT      PN     4 C3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN  HON2
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  C2N  H1D
CONECT      C2N    3 C1D  N3N  S1N
CONECT      N3N    2 C2N  C4N
CONECT      C4N    3 N3N  C5N  C6N
CONECT      C5N    3 C4N  S1N  H5N
CONECT      S1N    2 C2N  C5N
CONECT      C6N    3 C4N  O6N  N6N
CONECT      O6N    1 C6N
CONECT      N6N    3 C6N H61N H62N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HON2    1 O2N
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H5N    1 C5N
CONECT     H61N    1 N6N
CONECT     H62N    1 N6N
END   
HET    TAD             70
HETNAM     TAD BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEO
HETNAM   2 TAD TIDE
FORMUL      TAD    C20 H27 N7 O13 P2 S1

RESIDUE   TAF     36
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      F2'    1 C2'
CONECT      C2'    4 F2'  C1'  C3'  H2'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO'3
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
END   
HET    TAF             36
HETNAM     TAF 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE-5'-PHOSPHA
HETNAM   2 TAF TE
FORMUL      TAF    C10 H14 F1 N2 O8 P1

RESIDUE   TAL     36
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C6'  C4'  H1
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   C7
CONECT      C7     4 C6   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H4
CONECT      H5'    1 O5'
CONECT      H1     1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
CONECT      H3'    1 C3'
CONECT      H4     1 O3'
END   
HET    TAL             36
HETNAM     TAL 9-(6-DEOXY-ALPHA-L-TALOFURANOSYL)-6-METHYLPURINE
FORMUL      TAL    C12 H16 N4 O4

RESIDUE   TAM     28
CONECT      C      4 C1   C2   C3   N
CONECT      C1     4 C    C4   H11  H12
CONECT      C2     4 C    C5   H21  H22
CONECT      C3     4 C    C6   H31  H32
CONECT      C4     4 C1   O4   H41  H42
CONECT      C5     4 C2   O5   H51  H52
CONECT      C6     4 C3   O6   H61  H62
CONECT      N      3 C    HN1  HN2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    TAM             28
HETNAM     TAM TRIS(HYDROXYETHYL)AMINOMETHANE
FORMUL      TAM    C7 H17 N1 O3

RESIDUE   TAO    124
CONECT      C53    4 O50 H531 H532 H533
CONECT      O50    2 C53  C48
CONECT      C48    4 O50  C42  C51  H48
CONECT      C42    4 C48  C36 H421 H422
CONECT      C36    4 C42  O43  O30  H36
CONECT      O43    2 C36  C49
CONECT      C49    4 O43  C52  C51  H49
CONECT      C52    4 C49 H521 H522 H523
CONECT      C51    4 C48  C49  O54  H51
CONECT      O54    2 C51  C55
CONECT      C55    3 O54  O57  C56
CONECT      O57    1 C55
CONECT      C56    4 C55 H561 H562 H563
CONECT      O30    2 C36  C26
CONECT      C26    4 O30  C31  C19  H26
CONECT      C31    4 C26  C27  C37  H31
CONECT      C27    3 C31  O32  O23
CONECT      O32    1 C27
CONECT      O23    2 C27  C17
CONECT      C17    4 O23  C22  C12  H17
CONECT      C22    4 C17 H221 H222 H223
CONECT      C12    4 C17  C16  C9   H12
CONECT      C16    4 C12 H161 H162 H163
CONECT      C9     4 C12  O11  C4   H9
CONECT      O11    2 C9   C15
CONECT      C15    3 O11  O21  C20
CONECT      O21    1 C15
CONECT      C20    4 C15 H201 H202 H203
CONECT      C4     4 C9   C2   C8   H4
CONECT      C2     3 C4   O1   C3
CONECT      O1     1 C2
CONECT      C3     4 C2   O6   C5   C7
CONECT      O6     2 C3   C5
CONECT      C5     4 C3   O6  H51A  H52
CONECT      C7     4 C3   C10  H71  H72
CONECT      C10    4 C7   C13  C14  H10
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    4 C10  O18  C19  H14
CONECT      O18    2 C14  C24
CONECT      C24    4 O18  O29  C28  H24
CONECT      O29    2 C24  C35
CONECT      C35    4 O29  C41  C40  H35
CONECT      C41    4 C35 H411 H412 H413
CONECT      C40    4 C35  C34 H401 H402
CONECT      C34    4 C40  N39  C28  H34
CONECT      N39    3 C34  C46  C47
CONECT      C46    4 N39 H461 H462 H463
CONECT      C47    4 N39 H471 H472 H473
CONECT      C28    4 C24  C34  O33  H28
CONECT      O33    2 C28  C38
CONECT      C38    3 O33  O45  C44
CONECT      O45    1 C38
CONECT      C44    4 C38 H441 H442 H443
CONECT      C19    4 C26  C14  C25  H19
CONECT      C25    4 C19 H251 H252 H253
CONECT      C8     4 C4   H81  H82  H83
CONECT      C37    4 C31 H371 H372 H373
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H48    1 C48
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H36    1 C36
CONECT      H49    1 C49
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H51    1 C51
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H9     1 C9
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H4     1 C4
CONECT     H51A    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT      H35    1 C35
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H34    1 C34
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H28    1 C28
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H19    1 C19
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    TAO            124
HETSYN     TAO (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12-[(4-O-ACETYL-2,
HETSYN   2 TAO 6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL)OXY]
HETSYN   3 TAO -14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-
HETSYN   4 TAO D-XYLO-HEXOPYRANOSYL]OXY}-5,7,8,11,13,15-HEXAMETHYL-4,1
HETSYN   5 TAO 0-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE
HETNAM     TAO TROLEANDOMYCIN
FORMUL      TAO    C41 H67 N1 O15

RESIDUE   TAP     76
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  S7N  N7N
CONECT      S7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B HOP2
CONECT      O3X    2 P2B HOP3
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
xxCONECT     HOP2    1 O2X
xxCONECT     HOP3    1 O3X
END   
HET    TAP             76
HETSYN     TAP TATP
HETNAM     TAP 7-THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
FORMUL      TAP    C21 H28 N7 O16 P3 S1

RESIDUE   TAQ     22
CONECT      C6     3 N4   C1   C5
CONECT      N4     3 C6  H4N1 H4N2
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  H2N1 H2N2
CONECT      N1     2 C8   C7
CONECT      C7     3 N1   C4   NAA
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C6   C4   H5
CONECT      NAA    3 C7  HAA1 HAA2
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H5     1 C5
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    TAQ             22
HETNAM     TAQ 2,4,6-TRIAMINOQUINAZOLINE
FORMUL      TAQ    C8 H9 N5

RESIDUE   TAR     16
CONECT      O1     1 C1
CONECT      O11    2 C1   HO1
CONECT      C1     3 O1   O11  C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O4   O41
CONECT      O4     1 C4
CONECT      O41    2 C4   HO4
CONECT      HO1    1 O11
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O41
END   
HET    TAR             16
HETNAM     TAR D(-)-TARTARIC ACID
FORMUL      TAR    C4 H6 O6

RESIDUE   TAS      7
CONECT      AS     3 O1   O2   O3
CONECT      O1     2 AS   H11
CONECT      O2     2 AS   H21
CONECT      O3     2 AS   H31
CONECT      H11    1 O1
CONECT      H21    1 O2
CONECT      H31    1 O3
END   
HET    TAS              7
HETNAM     TAS TRIHYDROXYARSENITE(III)
FORMUL      TAS    As1 H3 O3

RESIDUE   TAT     47
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG   HO1
CONECT      O2G    1 PG
CONECT      O3G    2 PG   HO3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   HO2
CONECT      O3B    2 PG   PB
CONECT      PA     4 S1A  O2A  O3A  O5'
CONECT      S1A    1 PA
CONECT      O2A    2 PA   HO4
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
xxCONECT      HO1    1 O1G
xxCONECT      HO2    1 O2B
xxCONECT      HO3    1 O3G
xxCONECT      HO4    1 O2A
END   
HET    TAT             47
HETNAM     TAT ADENOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE
FORMUL      TAT    C10 H16 N5 O12 P3 S1

RESIDUE   TAU     14
CONECT      C1     4 C2   N1  H1C1 H1C2
CONECT      C2     4 C1   S   H2C1 H2C2
CONECT      N1     3 C1  H1N1 H1N2
CONECT      S      4 C2   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     2 S    H2
CONECT      O3     1 S
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H2     1 O2
END   
HET    TAU             14
HETNAM     TAU 2-AMINOETHANESULFONIC ACID
FORMUL      TAU    C2 H7 N1 O3 S1

RESIDUE   TAV     72
CONECT      C1     3 C2   C6   S18
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C9     3 C3   C14  H9
CONECT      C10    3 C4   C13  H10
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      S18    4 C1   O19  N20  O54
CONECT      O19    1 S18
CONECT      N20    3 S18  C23  H20
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 N20  C22  C24
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  O51
CONECT      C29    3 C24  N49  O50
CONECT      S31    4 C45  O51  O52  O53
CONECT      C32    3 C33  C37  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C41
CONECT      C35    3 C34  C36  C42
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C41    3 C34  C46  H41
CONECT      C42    3 C35  C45  H42
CONECT      C45    3 S31  C42  C46
CONECT      C46    3 C41  C45  H46
CONECT      N49    3 C29  C56  C57
CONECT      O50    1 C29
CONECT      O51    2 C26  S31
CONECT      O52    1 S31
CONECT      O53    1 S31
CONECT      O54    1 S18
CONECT      C56    4 N49 H561 H562 H563
CONECT      C57    4 N49  C61  C67  H57
CONECT      C61    3 C57  O62  O63
CONECT      O62    2 C61  H62
CONECT      O63    1 C61
CONECT      C64    3 O65  O66  C67
CONECT      O65    2 C64  H65
CONECT      O66    1 C64
CONECT      C67    4 C57  C64 H671 H672
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 N20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H46    1 C46
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
CONECT      H57    1 C57
xxCONECT      H62    1 O62
CONECT      H65    1 O65
CONECT     H671    1 C67
CONECT     H672    1 C67
END   
HET    TAV             72
HETSYN     TAV (S)-2-{METHYL-[2-(NAPHTHALENE-2-SULFONYLAMINO)-5-(NAPHT
HETSYN   2 TAV HALENE-2-SULFONYLOXY)-BENZOYL]-AMINO}-SUCCINIC ACID
HETNAM     TAV N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2-NAPHTHY
HETNAM   2 TAV LSULFONYL)OXY]BENZOYL}-L-ASPARTIC ACID
FORMUL      TAV    C32 H26 N2 O10 S2

RESIDUE   TAX     58
CONECT      CA     4 CB   C14  HA1  HA2
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      OL     2 CA1  C1
CONECT      CA1    4 OL   CB1 HA11 HA12
CONECT      CB1    4 CA1  NI  HB11 HB12
CONECT      C1     3 OL   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C1   C5   H6
CONECT      C4     3 C3   C5   C7
CONECT      C7     3 C4   C8   C14
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 CA   C7   C15
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      NI     4 CB1  C21  C22  HI
CONECT      C21    4 NI  H211 H212 H213
CONECT      C22    4 NI  H221 H222 H223
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HI     1 NI
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    TAX             58
HETSYN     TAX CIS FORM OF TAMOXIFEN
HETNAM     TAX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHY
HETNAM   2 TAX LETHANAMINIUM
FORMUL      TAX    C26 H30 N1 O1 1+

RESIDUE   TAZ     32
CONECT      S1     4 C2   C5   O12  O13
CONECT      C2     4 S1   C3   C20  C14
CONECT      C3     4 C2   C9   N4   HC3
CONECT      C5     4 S1   C6   N4  HC51
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     3 C6   N4   O8
CONECT      C9     3 C3   O10  O11
CONECT      N4     3 C3   C5   C7
CONECT      C20    4 C2  H201 H202 H203
CONECT      C14    4 C2   N15 H141 H142
CONECT      C19    3 C18  N17 H191
CONECT      C18    3 C19  N15 H181
CONECT      N15    3 C14  C18  N16
CONECT      N16    2 N15  N17
CONECT      N17    2 C19  N16
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      O8     1 C7
CONECT      O10    1 C9
CONECT      O11    2 C9   H11
CONECT      HC3    1 C3
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 C19
CONECT     H181    1 C18
CONECT      H11    1 O11
END   
HET    TAZ             32
HETNAM     TAZ TAZOBACTAM
FORMUL      TAZ    C10 H12 N4 O5 S1

RESIDUE    TB      1
END   
HET    TB               1
HETNAM     TB  TERBIUM(III) ION
FORMUL      TB     Tb1 3+

RESIDUE   TB1     30
CONECT      C2     3 C5   C1   H2
CONECT      C5     3 C2   C8   H5
CONECT      C8     3 C5   C6   H8
CONECT      C6     3 C8   C3   H6
CONECT      C3     3 C6   C1   H3
CONECT      C1     3 C2   C3   C4
CONECT      C4     4 C1   O2   H41  H42
CONECT      O2     2 C4   C11
CONECT      C11    4 O2   C9   C7   H11
CONECT      C9     3 C11  O5   O1
CONECT      O5     2 C9   HO5
CONECT      O1     1 C9
CONECT      C7     4 C11  C10  N    H7
CONECT      C10    3 C7   O4   O3
CONECT      O4     1 C10
CONECT      O3     2 C10  HO3
CONECT      N      3 C7   HN1  HN2
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H11    1 C11
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      HO3    1 O3
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    TB1             30
HETSYN     TB1 D,L-THREO-BENZYLOXYASPARTATE
HETNAM     TB1 (3S)-3-(BENZYLOXY)-L-ASPARTIC ACID
FORMUL      TB1    C11 H13 N1 O5

RESIDUE   TB9     41
CONECT      N1     3 C1A  C2   HN1
CONECT      C1A    3 N1   C3A  C10
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C3A  C4
CONECT      C3A    3 C1A  N3   C7A
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   N6   C11  H5
CONECT      N6     3 C5   C7   C12
CONECT      C7     4 N6   C7A  H71  H72
CONECT      C7A    3 C3A  C7   C8
CONECT      C8     3 C7A  C9   H8
CONECT      CL9    1 C9
CONECT      C9     3 C8   CL9  C10
CONECT      C10    3 C1A  C9   H10
CONECT      C11    4 C5  H111 H112 H113
CONECT      C12    4 N6   C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    TB9             41
HETNAM     TB9 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA
HETNAM   2 TB9 HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
FORMUL      TB9    C16 H20 Cl1 N3 S1

RESIDUE   TBA     53
CONECT      N1     4 C11  C21  C31  C41
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C21    4 N1   C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C31    4 N1   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C41    4 N1   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    TBA             53
HETNAM     TBA TETRABUTYLAMMONIUM ION
FORMUL      TBA    C16 H36 N1 1+

RESIDUE   TBC     37
CONECT      C10    4 C9   C1A H101 H102
CONECT      C2A    3 C2B  C1   C12
CONECT      C2B    3 C2A  C3A  C2C
CONECT      C9     4 C10  C8   O9   H9
CONECT      C11    3 C12  C1B  H11
CONECT      C1     3 C2A  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C2B  C3   C4
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C5A  H5
CONECT      C5A    3 C5   C2C  C6
CONECT      C2C    3 C2B  C5A  C1B
CONECT      C12    3 C2A  C11  H12
CONECT      C1B    3 C11  C2C  C1A
CONECT      C6     3 C5A  C6A  H6
CONECT      C6A    3 C6   C1A  C7
CONECT      C1A    3 C10  C1B  C6A
CONECT      C7     4 C6A  C8   H72  H71
CONECT      C8     4 C9   C7   H81  H82
CONECT      O9     2 C9   HO9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
END   
HET    TBC             37
HETNAM     TBC (9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE
FORMUL      TBC    C20 H16 O1

RESIDUE   TBD     44
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    2 PB  H1BO
CONECT      O2B    2 PB  H2BO
CONECT      O3B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  B1A  O2A  O5'
CONECT      B1A    4 PA   H1B  H2B  H3B
CONECT      O2A    2 PA  H2AO
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2' H1'C
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   HC6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5  HCA1 HCA2 HCA3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3' H3'C
CONECT      O3'    2 C3' H3'O
xxCONECT     H1BO    1 O1B
xxCONECT     H2BO    1 O2B
CONECT      H1B    1 B1A
CONECT      H2B    1 B1A
CONECT      H3B    1 B1A
xxCONECT     H2AO    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H1'C    1 C1'
CONECT      HC6    1 C6
CONECT      HN3    1 N3
CONECT     HCA1    1 C5A
CONECT     HCA2    1 C5A
CONECT     HCA3    1 C5A
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'C    1 C3'
CONECT     H3'O    1 O3'
END   
HET    TBD             44
HETNAM     TBD 2*-DEOXY-THYMIDINE-5*-ALPHA BORANO DIPHOSPHATE (ISOMER 
HETNAM   2 TBD RP)
FORMUL      TBD    C10 H19 B1 N2 O10 P2

RESIDUE   TBE     34
CONECT      S1     4 O12  O13  C2   HS1
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      C2     4 S1   C3   C20  C14
CONECT      C3     4 C2   N4   C9   H3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C6   H5
CONECT      C20    4 C2  H201 H202 H203
CONECT      C14    4 C2   N15 H141 H142
CONECT      N15    3 C14  N16  C19
CONECT      N16    2 N15  N17
CONECT      N17    2 N16  C18
CONECT      C18    3 N17  C19  H18
CONECT      C19    3 N15  C18  H19
CONECT      C9     3 C3   O10  O11
CONECT      O10    2 C9   H10
CONECT      O11    1 C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H10    1 O10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HS1    1 S1
END   
HET    TBE             34
HETNAM     TBE TAZOBACTAM INTERMEDIATE
FORMUL      TBE    C10 H14 N4 O5 S1

RESIDUE   TBF     17
CONECT      C      3 O1   O    H
CONECT      O1     1 C
CONECT      O      2 C    C'
CONECT      C'     4 O    C1   C2   C3
CONECT      C1     4 C'   H11  H12  H13
CONECT      C2     4 C'   H21  H22  H23
CONECT      C3     4 C'   H31  H32  H33
CONECT      H      1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    TBF             17
HETSYN     TBF TERTIARY BUTOXY CARBONYL
HETNAM     TBF TERT-BUTYL FORMATE
FORMUL      TBF    C5 H10 O2

RESIDUE   TBG     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HXT    1 OXT
END   
HET    TBG             22
HETNAM     TBG T-BUTYL GLYCINE
FORMUL      TBG    C6 H13 N1 O2

RESIDUE   TBH     90
CONECT      O43    1 C27
CONECT      C27    3 O43  O42  C6
CONECT      O42    2 C27 H421
CONECT      C6     3 C27  C5   C1
CONECT      C5     3 C6   C4   H51
CONECT      C1     3 C6   O9   C2
CONECT      O9     2 C1   C23
CONECT      C23    4 O9   C24 H231 H232
CONECT      C24    3 C23  O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24 H261
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C5   C3   C7
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C11  N10  H81
CONECT      C11    4 C8   N13  O14 H111
CONECT      N13    3 C11  C15 H131
CONECT      C15    4 N13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      O14    2 C11 H141
CONECT      N10    3 C8   C12 H101
CONECT      C12    4 N10  O20  C21 H121
CONECT      O20    2 C12 H201
CONECT      C21    4 C12  N22  C28 H211
CONECT      N22    3 C21  C35 H221
CONECT      C35    4 N22  O36  O37 H351
CONECT      O36    2 C35 H361
CONECT      O37    2 C35  C38
CONECT      C38    4 O37  C40  C39  C41
CONECT      C40    4 C38 H401 H402 H403
CONECT      C39    4 C38 H391 H392 H393
CONECT      C41    4 C38 H411 H412 H413
CONECT      C28    4 C21  C29 H281 H282
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C29  C33 H341
CONECT     H421    1 O42
CONECT      H51    1 C5
CONECT     H231    1 C23
CONECT     H232    1 C23
xxCONECT     H261    1 O26
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT     H111    1 C11
CONECT     H131    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H141    1 O14
CONECT     H101    1 N10
CONECT     H121    1 C12
CONECT     H201    1 O20
CONECT     H211    1 C21
CONECT     H221    1 N22
CONECT     H351    1 C35
CONECT     H361    1 O36
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
END   
HET    TBH             90
HETSYN     TBH PNU177836
HETNAM     TBH 5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-
HETNAM   2 TBH 3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2
HETNAM   3 TBH -CARBOXYMETHOXY-BENZOIC ACID
FORMUL      TBH    C31 H47 N3 O9

RESIDUE   TBI     34
CONECT      C18    3 C19  N15  H18
CONECT      C19    3 C18  N17  H19
CONECT      N17    2 C19  N16
CONECT      N16    2 N17  N15
CONECT      N15    3 C18  N16  C14
CONECT      C14    4 N15  C2  H141 H142
CONECT      C2     4 C14  S1   C20  C3
CONECT      S1     4 C2   O12  O13  HS1
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      C20    4 C2  H201 H202 H203
CONECT      C3     4 C2   C9   N4   H3
CONECT      C9     3 C3   O11  O10
CONECT      O11    1 C9
CONECT      O10    2 C9   H10
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   H77
CONECT      O8     1 C7
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H3     1 C3
CONECT      H10    1 O10
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H77    1 C7
CONECT      HS1    1 S1
END   
HET    TBI             34
HETNAM     TBI TAZOBACTAM TRANS-ENAMINE INTERMEDIATE
FORMUL      TBI    C10 H14 N4 O5 S1

RESIDUE   TBM     36
CONECT      N      3 CT   CN   CA
CONECT      CT     4 N   HCT1 HCT2 HCT3
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB   CD1  CD2  HG2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2  CE  HD22 HD23
CONECT      CE     3 CD2  CZ   HE
CONECT      CZ     3 CE   CH   HZ
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT     HCT1    1 CT
CONECT     HCT2    1 CT
CONECT     HCT3    1 CT
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT      HG2    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HE     1 CE
CONECT      HZ     1 CZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
END   
HET    TBM             36
HETNAM     TBM 4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
FORMUL      TBM    C11 H21 N1 O3

RESIDUE   TBN     33
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C7   H8
CONECT      C7     3 C8   C5   H7
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6  HN61 HN62
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
END   
HET    TBN             33
HETSYN     TBN 7-DEAZAADENOSINE
HETNAM     TBN '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETH
HETNAM   2 TBN YL-TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      TBN    C11 H14 N4 O4

RESIDUE   TBO     41
CONECT      N1     3 C1A  C2   HN1
CONECT      C1A    3 N1   C3A  C10
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C3A  C4
CONECT      C3A    3 C1A  N3   C7A
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   N6   C11  H5
CONECT      N6     3 C5   C7   C12
CONECT      C7     4 N6   C7A  H71  H72
CONECT      C7A    3 C3A  C7   C8
CONECT      C8     3 C7A  CL8  C9
CONECT      CL8    1 C8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1A  C9   H10
CONECT      C11    4 C5  H111 H112 H113
CONECT      C12    4 N6   C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    TBO             41
HETSYN     TBO TBO 8; TIBO R86183
HETNAM     TBO 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA
HETNAM   2 TBO HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
FORMUL      TBO    C16 H20 Cl1 N3 S1

RESIDUE   TBP     13
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   BR2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   BR4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   BR6
CONECT      BR2    1 C2
CONECT      BR4    1 C4
CONECT      BR6    1 C6
CONECT      H1     1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    TBP             13
HETNAM     TBP 2,4,6-TRIBROMOPHENOL
FORMUL      TBP    C6 H3 Br3 O1

RESIDUE   TBR     18
CONECT      BR1    2 TA1  TA2
CONECT      BR2    2 TA1  TA3
CONECT      BR3    2 TA1  TA5
CONECT      BR4    2 TA1  TA6
CONECT      BR5    2 TA2  TA3
CONECT      BR6    1 TA5
CONECT      BR7    2 TA4  TA5
CONECT      BR8    2 TA4  TA6
CONECT      BR9    2 TA2  TA4
CONECT      BRA    2 TA2  TA4
CONECT      BRB    2 TA5  TA6
CONECT      BRC    2 TA2  TA6
END   
HET    TBR             18
HETNAM     TBR HEXATANTALUM DODECABROMIDE
FORMUL      TBR    Br12 Ta6

RESIDUE   TBS     14
CONECT      C1     3 C2   C4  BR11
CONECT      C2     3 C1   C3  BR12
CONECT      C3     3 C2   C7  BR13
CONECT      C4     3 C1   C6  BR10
CONECT      N5     3 C6   N9   H51
CONECT      C6     3 C4   N5   C7
CONECT      C7     3 C3   C6   N8
CONECT      N8     2 C7   N9
CONECT      N9     2 N5   N8
CONECT     BR10    1 C4
CONECT     BR11    1 C1
CONECT     BR12    1 C2
CONECT     BR13    1 C3
CONECT      H51    1 N5
END   
HET    TBS             14
HETSYN     TBS TETRABROMO-2-BENZOTRIAZOLE
HETNAM     TBS 4,5,6,7-TETRABROMOBENZOTRIAZOLE
FORMUL      TBS    C6 H1 Br4 N3

RESIDUE   TBT     37
CONECT      C4C    4 C9C  C4A H4C1 H4C2
CONECT      C9C    4 C4C  O3   C8B  H9C
CONECT      O3     2 C9C  H3
CONECT      C8B    4 C9C  O2   C3B  H8B
CONECT      O2     2 C8B  HO2
CONECT      C3B    4 C8B  O1   C3A  H3B
CONECT      O1     2 C3B  H1
CONECT      C3A    3 C3B  C4A  C10
CONECT      C2A    3 C1A  C5B  H2A
CONECT      C4A    3 C4C  C3A  C5A
CONECT      C1A    3 C2A  C11  H1A
CONECT      C5A    3 C4A  C4B  H5A
CONECT      C4B    3 C5A  C9B  C11
CONECT      C6A    3 C7A  C5B  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C5B    3 C2A  C6A  C9B
CONECT      C9B    3 C4B  C5B  C9A
CONECT      C11    3 C1A  C4B  C10
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C10    3 C3A  C11  H10
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT      H9C    1 C9C
CONECT      H3     1 O3
CONECT      H8B    1 C8B
CONECT      HO2    1 O2
CONECT      H3B    1 C3B
CONECT      H1     1 O1
CONECT      H2A    1 C2A
CONECT      H1A    1 C1A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 C9A
CONECT      H10    1 C10
END   
HET    TBT             37
HETNAM     TBT 8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRACENE-8,9,10-TRIOL
FORMUL      TBT    C18 H16 O3

RESIDUE   TBU     15
CONECT      O      2 C    HO
CONECT      C      4 O    C1   C2   C3
CONECT      C1     4 C    H11  H12  H13
CONECT      C2     4 C    H21  H22  H23
CONECT      C3     4 C    H31  H32  H33
CONECT      HO     1 O
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    TBU             15
HETSYN     TBU 2-METHYL-2-PROPANOL
HETNAM     TBU TERTIARY-BUTYL ALCOHOL
FORMUL      TBU    C4 H10 O1

RESIDUE   TBZ     70
CONECT      N1     4 C1  HN11 HN12 HN13
CONECT      C1     4 N1   C2   C4   H1
CONECT      C2     4 C1   N2   H21  H22
CONECT      N2     3 C2   C3   C5
CONECT      C3     4 N2   C4  H31A  H32
CONECT      C4     4 C1   C3   H41  H42
CONECT      C5     3 N2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N3
CONECT      C8     3 C7   C9   N4
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      N3     3 C7   C11  HN3
CONECT      C11    3 N3   N4   C12
CONECT      N4     2 C8   C11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N5
CONECT      C15    3 C14  C16  N6
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      N5     3 C14  C18  HN5
CONECT      C18    3 N5   N6   C19
CONECT      N6     2 C15  C18
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N7
CONECT      C22    3 C21  C23  N8
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      N7     3 C21  C25  HN7
CONECT      C25    3 N7   N8   C26
CONECT      N8     2 C22  C25
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O1
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      O1     2 C29  C32
CONECT      C32    4 O1  H321 H322 H323
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HN3    1 N3
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN5    1 N5
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN7    1 N7
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    TBZ             70
HETSYN     TBZ TRIBIZ; TRIS(BENZIMIDAZOLE) DERIVATIVE
HETNAM     TBZ 2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',2
HETNAM   2 TBZ ',5''-TRI-BENZIMIDAZOLE
FORMUL      TBZ    C32 H29 N8 O1 1+

RESIDUE   TC1     43
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C2   C14
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C13  N5
CONECT      C6     3 N5   C11  C7
CONECT      C14    3 N1   C13  H14
CONECT      C13    3 C4   C14  S12
CONECT      N5     3 C4   C6   H5
CONECT      C11    3 C6   S12  C10
CONECT      S12    2 C13  C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT      HP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H14    1 C14
CONECT      H5     1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    TC1             43
HETNAM     TC1 3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1,3-DI
HETNAM   2 TC1 AZA-PHENOTHIAZINE
FORMUL      TC1    C15 H16 N3 O7 P1 S1

RESIDUE   TC4     61
CONECT      C1     4 C2   P1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C6   O2   H51  H52
CONECT      C6     4 C5   C12  O3   H6
CONECT      C7     3 N1   O3   O4
CONECT      C8     4 C9   N1   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C6   O5  H121 H122
CONECT      C13    3 N2   O5   O6
CONECT      C14    4 C15  N2  H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      N1     3 C7   C8   H1
CONECT      N2     3 C13  C14  H2
CONECT      O1     1 P1
CONECT      O2     2 C5   P1
CONECT      O3     2 C6   C7
CONECT      O4     1 C7
CONECT      O5     2 C12  C13
CONECT      O6     1 C13
CONECT      P1     4 C1   O1   O2   HP1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      HP1    1 P1
END   
HET    TC4             61
HETNAM     TC4 BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL 
HETNAM   2 TC4 ESTER GROUP
FORMUL      TC4    C17 H35 N2 O6 P1

RESIDUE   TCA     19
CONECT      C1     3 O    OXT  C2
CONECT      O      1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C31  H3
CONECT      C31    3 C3   C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      HXT    1 OXT
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    TCA             19
HETNAM     TCA PHENYLETHYLENECARBOXYLIC ACID
FORMUL      TCA    C9 H8 O2

RESIDUE   TCB     45
CONECT      C1     4 C2   O5   S4'  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  S4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      S4'    2 C1   C4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
END   
HET    TCB             45
HETNAM     TCB THIOCELLOBIOSE
FORMUL      TCB    C12 H22 O10 S1

RESIDUE   TCC     25
CONECT      C12    3 C11  C7  H12C
CONECT      C11    3 C12  CL2  C10
CONECT      CL2    1 C11
CONECT      C10    3 C11  C9  H10C
CONECT      C9     3 C10  CL1  C8
CONECT      CL1    1 C9
CONECT      C8     3 C9   N1   C7
CONECT      N1     3 C8   C4   HN1
CONECT      C4     3 N1   C5   C3
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C1   HC6
CONECT      C1     3 C6   C2   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C4   C2   O1
CONECT      O1     2 C3   HO1
CONECT      C7     3 C12  C8   HC7
CONECT     H12C    1 C12
CONECT     H10C    1 C10
CONECT      HN1    1 N1
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO1    1 O1
CONECT      HC7    1 C7
END   
HET    TCC             25
HETNAM     TCC 2-(2,4-DICHLORO-PHENYLAMINO)-PHENOL
FORMUL      TCC    C12 H9 Cl2 N1 O1

RESIDUE   TCD     32
CONECT      C1     3 O21  C2   C6
CONECT      O21    2 C1   C22
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O31  C5
CONECT      O31    2 C4   C32
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C22    3 O21  N23  C27
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H24
CONECT      C25    3 C24 CL25  C26
CONECT     CL25    1 C25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26 CL27
CONECT     CL27    1 C27
CONECT      C32    3 O31  N33  C37
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  C35  H34
CONECT      C35    3 C34 CL35  C36
CONECT     CL35    1 C35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36 CL37
CONECT     CL37    1 C37
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H34    1 C34
CONECT      H36    1 C36
END   
HET    TCD             32
HETNAM     TCD 3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOX
HETNAM   2 TCD Y}PYRIDINE
FORMUL      TCD    C16 H8 Cl4 N2 O2

RESIDUE   TCH     80
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12  HO2
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  N24  O24
CONECT      N24    3 C24  C25  HN4
CONECT      O24    1 C24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    4 C25  S26 H261 H262
CONECT      S26    4 C26  O1S  O2S  O3S
CONECT      O1S    1 S26
CONECT      O2S    1 S26
CONECT      O3S    2 S26  HOS
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      HO2    1 O12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN4    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HOS    1 O3S
END   
HET    TCH             80
HETNAM     TCH TAUROCHOLIC ACID
FORMUL      TCH    C26 H45 N1 O7 S1

RESIDUE   TCK     42
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C5   C6   S
CONECT      S      4 C7   OS1  OS2  N
CONECT      OS1    1 S
CONECT      OS2    1 S
CONECT      N      3 S    CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    C8
CONECT      O      1 C
CONECT      C8     4 C    H81  H82  H83
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE  HNZ1 HNZ2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
END   
HET    TCK             42
HETNAM     TCK N-TOSYL-L-LYSINYL METHYL KETONE
FORMUL      TCK    C14 H22 N2 O3 S1

RESIDUE   TCL     24
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3  CL14
CONECT      C6     3 C1   C5   O17
CONECT      C5     3 C6   C4   O7
CONECT      C4     3 C5   C3   H41
CONECT      C3     3 C2   C4   H31
CONECT      C11    3 C10  C12 CL15
CONECT      C10    3 C11  C9  H101
CONECT      C9     3 C10  C8  CL16
CONECT      C8     3 C9   C13  O7
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12 H131
CONECT      O7     2 C5   C8
CONECT     CL14    1 C2
CONECT     CL15    1 C11
CONECT     CL16    1 C9
CONECT      O17    2 C6  H171
CONECT      H11    1 C1
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H171    1 O17
END   
HET    TCL             24
HETNAM     TCL TRICLOSAN
FORMUL      TCL    C12 H7 Cl3 O2

RESIDUE   TCM     27
CONECT      C1     4 C2   C6   C7   C10
CONECT      C2     3 C1   C3   S2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C4   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C1  H101 H102 H103
CONECT      S2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    TCM             27
HETNAM     TCM THIOCAMPHOR
FORMUL      TCM    C10 H16 S1

RESIDUE   TCN      9
CONECT      NI     4 C1   C2   C3   C4
CONECT      C1     2 NI   N1
CONECT      N1     1 C1
CONECT      C2     2 NI   N2
CONECT      N2     1 C2
CONECT      C3     2 NI   N3
CONECT      N3     1 C3
CONECT      C4     2 NI   N4
CONECT      N4     1 C4
END   
HET    TCN              9
HETNAM     TCN TETRACYANONICKELATE ION
FORMUL      TCN    C4 N4 Ni1 2-

RESIDUE   TCO     40
CONECT      N      3 CA   C1   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      CG2    4 CD2  CB  HG21 HG22
CONECT      CD2    4 CG2  CE  HD21 HD22
CONECT      CE     4 CD2  CD1  HE1  HE2
CONECT      CD1    4 CE   CG1 HD11 HD12
CONECT      CG1    4 CD1  CB  HG11 HG12
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      C1     3 N    O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C3     4 O2   C4   C6   C5
CONECT      C6     4 C3   H61  H62  H63
CONECT      C5     4 C3   H51  H52  H53
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HB     1 CB
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    TCO             40
HETNAM     TCO TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE
FORMUL      TCO    C13 H23 N1 O3

RESIDUE   TCP     34
CONECT      CP     4 O5'  HP1  HP2  HP3
CONECT      O5'    2 CP   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      HP1    1 CP
CONECT      HP2    1 CP
CONECT      HP3    1 CP
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    TCP             34
HETNAM     TCP 5'-METHYLTHYMIDINE
FORMUL      TCP    C11 H16 N2 O5

RESIDUE   TCQ     42
CONECT      N1     3 C1   HN1  HN2
CONECT      C1     4 N1   C2   C3   HA
CONECT      C2     3 C1   O1   OXT
CONECT      O1     1 C2
CONECT      C3     4 C1   C4   HB1  HB2
CONECT      C4     3 C3   C5   C18
CONECT      C5     3 C4   O3   C6
CONECT      O3     1 C5
CONECT      C6     3 C5   C7   HQ3
CONECT      C7     3 C6   O4   C8
CONECT      O4     2 C7   H4
CONECT      C8     3 C7   N2   C18
CONECT      N2     3 C8   C9   HQ5
CONECT      C9     4 N2   C10  C11  HA1
CONECT      C10    4 C9   C11 HT21 HT22
CONECT      C11    4 C9   C10  C12  HA3
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  HT5
CONECT      C14    3 C13  C15  HT6
CONECT      C15    3 C14  C16  HT7
CONECT      C16    3 C15  C17  HT8
CONECT      C17    3 C12  C16  HT9
CONECT      C18    3 C4   C8   HQ6
CONECT      OXT    1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N1
CONECT      HA     1 C1
CONECT      HB1    1 C3
CONECT      HB2    1 C3
CONECT      HQ3    1 C6
CONECT      H4     1 O4
CONECT      HQ5    1 N2
CONECT      HA1    1 C9
CONECT     HT21    1 C10
CONECT     HT22    1 C10
CONECT      HA3    1 C11
CONECT      HT5    1 C13
CONECT      HT6    1 C14
CONECT      HT7    1 C15
CONECT      HT8    1 C16
CONECT      HT9    1 C17
CONECT      HQ6    1 C18
END   
HET    TCQ             42
HETNAM     TCQ 3-((3E)-4-(HYDROXYMETHYL)-6-OXO-3-{[(1S,2R)-2-PHENYLCYC
HETNAM   2 TCQ LOPROPYL]IMINO}CYCLOHEXA-1,4-DIEN-1-YL)ALANINE
FORMUL      TCQ    C18 H18 N2 O4

RESIDUE   TCR     28
CONECT      N      3 CA   C9   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CD1    3 CG   NE1  C9
CONECT      NE1    3 CE2  CD1  HNE
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      C9     4 N    CD1  H91  H92
CONECT      C      3 CA   O2   O1
CONECT      O2     2 C    HO2
CONECT      O1     1 C
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HE3    1 CE3
CONECT      HNE    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO2    1 O2
END   
HET    TCR             28
HETNAM     TCR CYCLOMETHYLTRYPTOPHAN
FORMUL      TCR    C12 H12 N2 O2

RESIDUE   TCT     31
CONECT      C16    3 C15  C11 H16C
CONECT      C15    3 C16  C14 H15C
CONECT      C14    3 C15  C13  O2
CONECT      C13    3 C14  C12 H13C
CONECT      C12    3 C13  C11  C7
CONECT      C11    3 C16  C12  C10
CONECT      C10    3 C11  C9  H10C
CONECT      C9     3 C10  O3   C8
CONECT      O3     2 C9   HO3
CONECT      C8     3 C9   C7   HC8
CONECT      C7     3 C12  C8   HC7
CONECT      O2     2 C14  C3
CONECT      C3     3 O2   C4   C2
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   CL1  C1
CONECT      CL1    1 C6
CONECT      C1     3 C6   C2   HC1
CONECT      C2     3 C3   C1   O1
CONECT      O1     2 C2   HO1
CONECT     H16C    1 C16
CONECT     H15C    1 C15
CONECT     H13C    1 C13
CONECT     H10C    1 C10
CONECT      HO3    1 O3
CONECT      HC8    1 C8
CONECT      HC7    1 C7
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC1    1 C1
CONECT      HO1    1 O1
END   
HET    TCT             31
HETNAM     TCT 6-(4-CHLORO-2-HYDROXY-PHENOXY)-NAPHTHALEN-2-OL
FORMUL      TCT    C16 H11 Cl1 O3

RESIDUE   TCZ     12
CONECT      C1     3 C2   C6   CL1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL5
CONECT      C6     3 C1   C5   H6
CONECT      CL1    1 C1
CONECT      CL3    1 C3
CONECT      CL5    1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    TCZ             12
HETNAM     TCZ 1,3,5-TRICHLORO-BENZENE
FORMUL      TCZ    C6 H3 Cl3

RESIDUE   TDA     41
CONECT      O21    2 C21  H21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24 H232 H231
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    4 C24  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27  C29 H282 H281
CONECT      C29    4 C28  C30 H292 H291
CONECT      C30    4 C29  C31 H302 H301
CONECT      C31    4 C30  C32 H312 H311
CONECT      C32    4 C31  C33 H322 H321
CONECT      C33    4 C32 H333 H332 H331
CONECT      H21    1 O21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H333    1 C33
CONECT     H332    1 C33
CONECT     H331    1 C33
END   
HET    TDA             41
HETNAM     TDA N-TRIDECANOIC ACID
FORMUL      TDA    C13 H26 O2

RESIDUE   TDB     30
CONECT      S1     2 C7   C14
CONECT      C7     3 S1   C8   C12
CONECT      C8     4 C7   H81  H82  H83
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  B1
CONECT      C14    3 S1   C13  C2
CONECT      C2     3 C14  N2   H2
CONECT      N2     2 C2   N1
CONECT      N1     3 N2   B1   S15
CONECT      B1     3 C13  N1   O1
CONECT      O1     2 B1   HO1
CONECT      S15    4 N1   O15  O16  C15
CONECT      O15    1 S15
CONECT      O16    1 S15
CONECT      C15    4 S15  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    TDB             30
HETNAM     TDB 6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]D
HETNAM   2 TDB IAZABORININ-1-OL
FORMUL      TDB    C9 H13 B1 N2 O3 S2

RESIDUE   TDE     59
CONECT      C2     3 O8   C3   N1
CONECT      O8     1 C2
CONECT      C3     4 C2   C4   N9   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   O7   H6
CONECT      C7     4 C6   N1   H71  H72
CONECT      N1     3 C2   C7   HN1
CONECT      O7     2 C6   HO7
CONECT      N9     3 C3   C10  HN9
CONECT      C10    3 N9   C12  O11
CONECT      C12    4 C10  O21  C13  H12
CONECT      O21    2 C12  C25
CONECT      C25    4 O21 H251 H252 H253
CONECT      C13    4 C12  O22  C14  H13
CONECT      O22    2 C13  H22
CONECT      C14    4 C13  O23  C15  H14
CONECT      O23    2 C14  H23
CONECT      C15    4 C14  O24  C16  H15
CONECT      O24    2 C15  H24
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    4 C17  C21  C20  C19
CONECT      C21    4 C18 H211 H212 H213
CONECT      C20    4 C18 H201 H202 H203
CONECT      C19    4 C18 H191 H192 H193
CONECT      O11    1 C10
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT      HO7    1 O7
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H13    1 C13
CONECT      H22    1 O22
CONECT      H14    1 C14
CONECT      H23    1 O23
CONECT      H15    1 C15
CONECT      H24    1 O24
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    TDE             59
HETNAM     TDE (E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETH
HETNAM   2 TDE YL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO-AZEPAN-3-Y
HETNAM   3 TDE L)-AMIDE
FORMUL      TDE    C18 H32 N2 O7

RESIDUE   TDG     45
CONECT      C1     4 S1   C2   O5   H1
CONECT      S1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    4 S1   C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO6'    1 O6'
END   
HET    TDG             45
HETNAM     TDG THIODIGALACTOSIDE
FORMUL      TDG    C12 H22 O10 S1

RESIDUE   TDI     39
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 C5   C9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N6   N1
CONECT      CS5    4 S   HS51 HS52 HS53
CONECT      S      2 CS5  C5'
CONECT      C5'    4 S    C4' H5'1 H5'2
CONECT      C4'    4 C5'  C1'  C3'  H4'
CONECT      C1'    4 C4'  N1' H1'1 H1'2
CONECT      N1'    3 C1'  C10  C2'
CONECT      C10    4 N1'  C9  H101 H102
CONECT      C9     3 C4   C10  C8
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C5   C8   HN7
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H2     1 C2
CONECT     HS51    1 CS5
CONECT     HS52    1 CS5
CONECT     HS53    1 CS5
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    TDI             39
HETSYN     TDI (3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-(METH
HETSYN   2 TDI YLTHIOMETHYL)PYRROLIDINE
HETNAM     TDI (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)MET
HETNAM   2 TDI HYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL
FORMUL      TDI    C13 H19 N5 O1 S1

RESIDUE   TDK     60
CONECT      O2B    2 PB   H2B
CONECT      PB     4 O2B  O3B  O1B  O3A
CONECT      O3B    2 PB   H3B
CONECT      O1B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O7
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O7     2 PA   C7
CONECT      C7     4 O7   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     3 C6   S1   C4
CONECT      S1     2 C5   C2
CONECT      C4     3 C5   CM4  N3
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      N3     3 C4   C2   C7'
CONECT      C2     3 S1   N3   CMA
CONECT      CMA    4 C2   OM1  CMB  PC
CONECT      OM1    2 CMA  HM1
CONECT      CMB    4 CMA HMB1 HMB2 HMB3
CONECT      PC     4 CMA  OM3  OM2  OM4
CONECT      OM3    2 PC   HM3
CONECT      OM2    2 PC   CMC
CONECT      CMC    4 OM2 HMC1 HMC2 HMC3
CONECT      OM4    1 PC
CONECT      C7'    4 N3   C5' H7'1 H7'2
CONECT      C5'    3 C7'  C6'  C4'
CONECT      C6'    3 C5'  N1'  H6'
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4' H4'1 H4'2
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
xxCONECT      H2A    1 O2A
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HM1    1 OM1
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
xxCONECT      HM3    1 OM3
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H6'    1 C6'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    TDK             60
HETSYN     TDK 2-PHOSPHONOLACTYLTHIAMIN DIPHOSPHATE
HETNAM     TDK 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-HY
HETNAM   2 TDK DROXY-1-[(R)-HYDROXY(METHOXY)PHOSPHORYL]ETHYL}-5-(2-{[(
HETNAM   3 TDK S)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-
HETNAM   4 TDK 1,3-THIAZOL-3-IUM
FORMUL      TDK    C15 H26 N4 O11 P3 S1 1+

RESIDUE   TDL     55
CONECT      O1B    1 PB
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O7
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O7     2 PA   C7
CONECT      C7     4 O7   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     3 C6   S1   C4
CONECT      S1     2 C5   C2
CONECT      C4     3 C5   CM4  N3
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      N3     3 C4   C2   C7'
CONECT      C2     3 S1   N3   CLA
CONECT      CLA    4 C2   OL1  CLB  CLC
CONECT      OL1    2 CLA  HL1
CONECT      CLB    4 CLA HLB1 HLB2 HLB3
CONECT      CLC    3 CLA  OL2  OL3
CONECT      OL2    2 CLC  HL2
CONECT      OL3    1 CLC
CONECT      C7'    4 N3   C5' H7'1 H7'2
CONECT      C5'    3 C7'  C6'  C4'
CONECT      C6'    3 C5'  N1'  H6'
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4' H4'1 H4'2
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
xxCONECT      H2A    1 O2A
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HL1    1 OL1
CONECT     HLB1    1 CLB
CONECT     HLB2    1 CLB
CONECT     HLB3    1 CLB
xxCONECT      HL2    1 OL2
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H6'    1 C6'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    TDL             55
HETSYN     TDL 2-LACTYLTHIAMIN DIPHOSPHATE
HETNAM     TDL 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY
HETNAM   2 TDL -1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL
HETNAM   3 TDL ]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM
FORMUL      TDL    C15 H23 N4 O10 P2 S1 1+

RESIDUE   TDM     51
CONECT      O1A    1 PA
CONECT      PA     4 O1A  O2A  O3A  O7
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT      O1B    1 PB
CONECT      O7     2 PA   C7
CONECT      C7     4 O7   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     3 C6   S1   C4
CONECT      S1     2 C5   C2
CONECT      C2     3 S1   C27  N3
CONECT      C27    3 C2   C29  O28
CONECT      C29    4 C27 H291 H292 H293
CONECT      O28    2 C27  H28
CONECT      N3     3 C2   C4   C7'
CONECT      C4     3 C5   N3   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C7'    4 N3   C5' H7'1 H7'2
CONECT      C5'    3 C7'  C4'  C6'
CONECT      C4'    3 C5'  N4'  N3'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      N3'    2 C4'  C2'
CONECT      C2'    3 N3'  CM2  N1'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 C5'  N1'  H6'
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H28    1 O28
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H6'    1 C6'
END   
HET    TDM             51
HETSYN     TDM 2-HYDROXYETHYLTHIAMIN DIPHOSPHATE
HETNAM     TDM 2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1
HETNAM   2 TDM -HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-
HETNAM   3 TDM YL]ETHYL TRIHYDROGEN DIPHOSPHATE
FORMUL      TDM    C14 H22 N4 O8 P2 S1

RESIDUE   TDO     59
CONECT      O4P    1 P2
CONECT      P2     4 O4P  O3P  O1   OPP
CONECT      O3P    2 P2  H3PO
CONECT      O1     2 P2   C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   H2PO
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HC
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N11  H1'
CONECT      N11    3 C1'  C21  C61
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41  H31
CONECT      C41    3 N31  O41  C51
CONECT      O41    1 C41
CONECT      C51    3 C41  C5A  C61
CONECT      C5A    4 C51 H5A1 H5A2 H5A3
CONECT      C61    3 N11  C51  H61
xxCONECT     H3PO    1 O3P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
xxCONECT     H2PO    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HC     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H31    1 N31
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H61    1 C61
END   
HET    TDO             59
HETNAM     TDO DTDP-4-KETO-L-RHAMNOSE
FORMUL      TDO    C16 H24 N2 O15 P2

RESIDUE   TDP     44
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C35
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C35    4 C5'  N3  H351 H352
CONECT      N3     3 C35  C2   C4
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C5A
CONECT      C4     3 N3   C5   C4A
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  P1
CONECT      P1     4 O5G  O11  O12  O13
CONECT      O11    2 P1   P2
CONECT      O12    1 P1
CONECT      O13    2 P1   H13
CONECT      P2     4 O11  O21  O22  O23
CONECT      O21    1 P2
CONECT      O22    1 P2
CONECT      O23    2 P2   H23
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H2     1 C2
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT      H13    1 O13
xxCONECT      H23    1 O23
END   
HET    TDP             44
HETNAM     TDP THIAMIN DIPHOSPHATE
FORMUL      TDP    C12 H18 N4 O7 P2 S1

RESIDUE   TDR     15
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   CM5  C6
CONECT      CM5    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT     H5M1    1 CM5
CONECT     H5M2    1 CM5
CONECT     H5M3    1 CM5
CONECT      H6     1 C6
END   
HET    TDR             15
HETNAM     TDR THYMINE
FORMUL      TDR    C5 H6 N2 O2

RESIDUE   TDS     68
CONECT      CBC    4 CBB HBC1 HBC2 HBC3
CONECT      CBB    4 CBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAZ HBA1 HBA2
CONECT      CAZ    4 CBA  CAY HAZ1 HAZ2
CONECT      CAY    4 CAZ  CAX HAY1 HAY2
CONECT      CAX    4 CAY  CAW HAX1 HAX2
CONECT      CAW    4 CAX  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CAU HAV1 HAV2
CONECT      CAU    4 CAV  CAT HAU1 HAU2
CONECT      CAT    4 CAU  CAS HAT1 HAT2
CONECT      CAS    4 CAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAP HAQ1 HAQ2
CONECT      CAP    3 CAQ  OAO  CAH
CONECT      OAO    2 CAP  CAN
CONECT      CAH    3 CAP  CAI  CAG
CONECT      CAI    4 CAH HAI1 HAI2 HAI3
CONECT      CAG    3 CAH  OAC  CAF
CONECT      OAC    1 CAG
CONECT      CAF    3 CAG  CAN  CAE
CONECT      CAN    3 OAO  CAF  CAM
CONECT      CAM    3 CAN  OBD  CAL
CONECT      OBD    2 CAM  HBD
CONECT      CAL    3 CAM  OAK  CAD
CONECT      OAK    2 CAL  CAJ
CONECT      CAJ    4 OAK HAJ1 HAJ2 HAJ3
CONECT      CAD    3 CAL  CAE  HAD
CONECT      CAE    3 CAF  CAD  OAB
CONECT      OAB    2 CAE  CAA
CONECT      CAA    4 OAB HAA1 HAA2 HAA3
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HBD    1 OBD
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      HAD    1 CAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    TDS             68
HETSYN     TDS TRIDECYL-STIGMATELLIN
HETNAM     TDS 8-HYDROXY-5,7-DIMETHOXY-3-METHYL-2-TRIDECYL-4H-CHROMEN-
HETNAM   2 TDS 4-ONE
FORMUL      TDS    C25 H38 O5

RESIDUE   TDT    114
CONECT      PN     4 O1N  O2N  O3P  O5M
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O3P    2 PN   PA
CONECT      O5M    2 PN   C5M
CONECT      C5M    4 O5M  C4M H5M1 H5M2
CONECT      C4M    4 C5M  O4M  C3M  H4M
CONECT      O4M    2 C4M  C1M
CONECT      C3M    4 C4M  O3M  C2M  H3M
CONECT      O3M    2 C3M  H1
CONECT      C2M    4 C3M  O2M  C1M  H2M
CONECT      O2M    2 C2M  H2
CONECT      C1M    4 O4M  C2M  N1N  H1M
CONECT      N1N    3 C1M  C6N  C2N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      C5N    3 C6N  C4N  H5N
CONECT      C4N    4 C5N  C3N  N3   H4N
CONECT      C3N    3 C4N  C2N  C7N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      PA     4 O3P  O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5B1 H5B2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    1 C3B
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    1 C2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C      4 C1   C8   N2   H
CONECT      C1     3 C    N    O
CONECT      N      3 C1   C2   C4
CONECT      O      1 C1
CONECT      C2     4 N    C3   H21  H22
CONECT      C3     4 C2   C7   H31  H32
CONECT      C4     4 N    C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C3   C6   H71  H72
CONECT      C8     3 C    C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 N1   N2   H15
CONECT      N1     2 C15  C16
CONECT      C16    3 N1   C17  N4
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  N2   S
CONECT      N2     3 C    C15  C18
CONECT      S      1 C18
CONECT      C19    3 C17  N3   H19
CONECT      N3     3 C4N  C19  N4
CONECT      N4     2 C16  N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT      H4M    1 C4M
CONECT      H3M    1 C3M
CONECT      H1     1 O3M
CONECT      H2M    1 C2M
CONECT      H2     1 O2M
CONECT      H1M    1 C1M
CONECT      H6N    1 C6N
CONECT      H5N    1 C5N
CONECT      H4N    1 C4N
CONECT      H2N    1 C2N
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H      1 C
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
END   
HET    TDT            114
HETNAM     TDT 1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO
HETNAM   2 TDT [3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT
FORMUL      TDT    C40 H44 N12 O15 P2 S1 4-

RESIDUE   TDX     58
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1B
CONECT      C1B    4 N1   C2B  O4B  H1B
CONECT      C2B    4 C1B  C3B H2'1 H2'2
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3'
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1'
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O1'    2 PB   C1'
CONECT      C1'    4 O1'  O5'  C2'  H1'
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C4'  H5B  H5D
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3A
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H1B    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H3B    1 C3B
CONECT     HO3'    1 O3B
CONECT      H4B    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
CONECT      H1'    1 C1'
CONECT      H5B    1 C5'
CONECT      H5D    1 C5'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3A    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
END   
HET    TDX             58
HETNAM     TDX THYMIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE
FORMUL      TDX    C15 H24 N2 O15 P2

RESIDUE    TE      1
END   
HET    TE               1
HETNAM     TE  TELLURIUM
FORMUL      TE     Te1

RESIDUE   TEA     23
CONECT      N      4 C11  C21  C31  HN
CONECT      C11    4 N    C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C21    4 N    C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C31    4 N    C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      HN     1 N
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    TEA             23
HETNAM     TEA TRIETHYLAMMONIUM ION
FORMUL      TEA    C6 H16 N1 1+

RESIDUE   TEE      9
CONECT      N      3 CA   HN1  HN2
CONECT      CB     3 CA   SG   HB2
CONECT      CA     3 N    CB   HA
CONECT      SG     2 CB   HS
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HS     1 SG
END   
HET    TEE              9
HETSYN     TEE 2-THIOETHENAMINE
HETNAM     TEE 2-AMINO-ETHENETHIOL
FORMUL      TEE    C2 H5 N1 S1

RESIDUE   TEI     38
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C19
CONECT      C5     3 S1   C4   C20
CONECT      C6     3 C2   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  O14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    2 C8   N13
CONECT      N13    1 C12
CONECT      O14    2 C9   C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C4  H191 H192 H193
CONECT      C20    3 C5   O21  O22
CONECT      O21    2 C20  H21
CONECT      O22    1 C20
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
xxCONECT      H21    1 O21
END   
HET    TEI             38
HETNAM     TEI 2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARB
HETNAM   2 TEI OXYLIC ACID
FORMUL      TEI    C16 H16 N2 O3 S1

RESIDUE   TEL    123
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   C4   O5
CONECT      C3     4 C2   N6   C7   H3
CONECT      C4     4 C2   C8   O9   H4
CONECT      O5     2 C2   C10
CONECT      N6     3 C3   C10  C11
CONECT      C7     4 C3   C12  C13  H7
CONECT      C8     4 C4   C14  H81  H82
CONECT      O9     2 C4   C15
CONECT      C10    3 O5   N6   O16
CONECT      C11    4 N6   C17 H111 H112
CONECT      C12    4 C7  H121 H122 H123
CONECT      C13    3 C7   O18  C19
CONECT      C14    4 C8  H141 H142 H143
CONECT      C15    3 O9   O20  C21
CONECT      O16    1 C10
CONECT      C17    4 C11  C22 H171 H172
CONECT      O18    1 C13
CONECT      C19    4 C13  C23  C24  H19
CONECT      O20    1 C15
CONECT      C21    4 C15  C25  C26  H21
CONECT      C22    4 C17  C27 H221 H222
CONECT      C23    4 C19 H231 H232 H233
CONECT      C24    4 C19  C28 H241 H242
CONECT      C25    4 C21 H251 H252 H253
CONECT      C26    3 C21  O29  C30
CONECT      C27    4 C22  N31 H271 H272
CONECT      C28    4 C24  O32  C33  C34
CONECT      O29    1 C26
CONECT      C30    4 C26  C34  C35  H30
CONECT      N31    3 C27  C36  C37
CONECT      O32    2 C28  C38
CONECT      C33    4 C28 H331 H332 H333
CONECT      C34    4 C28  C30  O39  H34
CONECT      C35    4 C30 H351 H352 H353
CONECT      C36    3 N31  C40  H36
CONECT      C37    3 N31  N41  H37
CONECT      C38    4 O32 H381 H382 H383
CONECT      O39    2 C34  C42
CONECT      C40    3 C36  N41  C43
CONECT      N41    2 C37  C40
CONECT      C42    4 O39  C44  O45  H42
CONECT      C43    3 C40  C46  C47
CONECT      C44    4 C42  O48  C49  H44
CONECT      O45    2 C42  C50
CONECT      C46    3 C43  C51  H46
CONECT      C47    3 C43  N52  H47
CONECT      O48    2 C44  H48
CONECT      C49    4 C44  N53  C54  H49
CONECT      C50    4 O45  C54  C55  H50
CONECT      C51    3 C46  C56  H51
CONECT      N52    2 C47  C56
CONECT      N53    3 C49  C57  C58
CONECT      C54    4 C49  C50 H541 H542
CONECT      C55    4 C50 H551 H552 H553
CONECT      C56    3 C51  N52  H56
CONECT      C57    4 N53 H571 H572 H573
CONECT      C58    4 N53 H581 H582 H583
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 O48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT      H56    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
END   
HET    TEL            123
HETSYN     TEL (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12- [(4-O-ACETYL-2
HETSYN   2 TEL ,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL) OX
HETSYN   3 TEL Y] -14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO) BE
HETSYN   4 TEL TA-D-XYLO-HEXOPYRANOSYL]OXY} -5,7,8,11,13,15-HEXAMETHYL
HETSYN   5 TEL -4,10-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE
HETNAM     TEL TELITHROMYCIN
FORMUL      TEL    C43 H65 N5 O10

RESIDUE   TEM     22
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   C9   H2
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT      C9     4 C2   C10  H91  H92
CONECT      C10    3 C9   O11  H10
CONECT      O11    1 C10
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
END   
HET    TEM             22
HETNAM     TEM N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE
FORMUL      TEM    C7 H11 N1 O3

RESIDUE   TEN     26
CONECT      P1     4 O1   O2   O3   O4
CONECT      O1     1 P1
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      O3     2 P1   C3
CONECT      C3     4 O3   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      O4     2 P1   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    TEN             26
HETNAM     TEN TRIETHYL PHOSPHATE
FORMUL      TEN    C6 H15 O4 P1

RESIDUE   TEO     13
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4A  O4B
CONECT      O4A    1 C4
CONECT      O4B    2 C4  HOB4
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     HOB4    1 O4B
END   
HET    TEO             13
HETNAM     TEO MALATE LIKE INTERMEDIATE
FORMUL      TEO    C4 H4 O5 2-

RESIDUE   TEP     21
CONECT      C1     4 N1   H11  H12  H13
CONECT      N1     3 C1   C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C3   C4
CONECT      C3     4 N3   H31  H32  H33
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN7    1 N7
CONECT      H8     1 C8
END   
HET    TEP             21
HETNAM     TEP THEOPHYLLINE
FORMUL      TEP    C7 H8 N4 O2

RESIDUE   TER     40
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13 HN41 HN42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN41    1 N14
CONECT     HN42    1 N14
END   
HET    TER             40
HETSYN     TER THERMOSPERMINE; PA(334)
HETNAM     TER N-(3-AMINO-PROPYL)-N-(5-AMINOPROPYL)-1,4-DIAMINOBUTANE
FORMUL      TER    C10 H26 N4

RESIDUE   TES     49
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17  HO7
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      HO7    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    TES             49
HETNAM     TES TESTOSTERONE
FORMUL      TES    C19 H28 O2

RESIDUE   TET     81
CONECT      C1     3 N1   C6   O1
CONECT      N1     3 C1   C3   HN1
CONECT      C3     3 N1   N2   O2
CONECT      N2     3 C3   C5   C2
CONECT      C5     3 N2   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     1 C1
CONECT      O2     1 C3
CONECT      C9     4 C2   C15  O11  H9
CONECT      C2     4 N2   C9   O3   H2
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C15  C12  H4
CONECT      C15    4 C9   C4   O14  H15
CONECT      C12    4 C4   O4  H121 H122
CONECT      O14    2 C15  HO4
CONECT      O11    2 C9   HO1
CONECT      O4     2 C12  P1
CONECT      P1     4 O4   O5   O6   O7
CONECT      O5     1 P1
CONECT      O6     2 P1   HO6
CONECT      O7     2 P1   P2
CONECT      P2     4 O7   O8   O9   O10
CONECT      O8     2 P2   C10
CONECT      O9     1 P2
CONECT      O10    2 P2   HO0
CONECT      C10    4 O8   C18  O23  H10
CONECT      C18    4 C10  C13  N3   H18
CONECT      C13    4 C18  C20  O21  H13
CONECT      C20    4 C13  C16  O22  H20
CONECT      C16    4 C20  C17  O23  H16
CONECT      C17    4 C16  O24 H171 H172
CONECT      C7     3 N3   O12  C8
CONECT      N3     3 C18  C7   HN3
CONECT      O21    2 C13  C11
CONECT      O22    2 C20  HO2
CONECT      O23    2 C10  C16
CONECT      O24    2 C17  H24
CONECT      O12    1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C11    4 O21  C19  O13  C14
CONECT      C19    4 C11  F1  H191 H192
CONECT      O13    2 C11  P3
CONECT      P3     4 O13  O15  O16  O17
CONECT      O15    1 P3
CONECT      O16    2 P3   HOF
CONECT      O17    2 P3   HO7
CONECT      C14    3 C11  O18  O19
CONECT      O18    2 C14  HO8
CONECT      O19    1 C14
CONECT      F1     1 C19
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H15    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO4    1 O14
CONECT      HO1    1 O11
xxCONECT      HO6    1 O6
xxCONECT      HO0    1 O10
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN3    1 N3
CONECT      HO2    1 O22
CONECT      H24    1 O24
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H191    1 C19
CONECT     H192    1 C19
xxCONECT      HOF    1 O16
xxCONECT      HO7    1 O17
xxCONECT      HO8    1 O18
END   
HET    TET             81
HETNAM     TET URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL-3-FLUORO-2-P
HETNAM   2 TET HOSPHONOOXY)PROPIONIC ACID
FORMUL      TET    C20 H31 F1 N3 O23 P3

RESIDUE   TF1     47
CONECT      N1     3 C1   C2   C3
CONECT      C1     3 N1   C4   O1
CONECT      C2     4 N1   C5   C6   H2
CONECT      C3     4 N1   C7  H3C1 H3C2
CONECT      C4     4 C1   C8   C9   O2
CONECT      O1     1 C1
CONECT      C5     4 C2   N2  H5C1 H5C2
CONECT      C6     4 C2  H6C1 H6C2 H6C3
CONECT      C7     4 C3   N2   C10  H7
CONECT      C8     4 C4   F1   F2   F3
CONECT      C9     4 C4  H9C1 H9C2 H9C3
CONECT      O2     2 C4   HA
CONECT      N2     3 C5   C7   C11
CONECT      C10    4 C7  H101 H102 H103
CONECT      F1     1 C8
CONECT      F2     1 C8
CONECT      F3     1 C8
CONECT      C11    3 N2   C12  O3
CONECT      C12    3 C11  C13  C14
CONECT      O3     1 C11
CONECT      C13    3 C12  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C15  C16  C18
CONECT      C18    2 C17  N3
CONECT      N3     1 C18
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      H7     1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      HA     1 O2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    TF1             47
HETNAM     TF1 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDR
HETNAM   2 TF1 OXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITR
HETNAM   3 TF1 ILE
FORMUL      TF1    C18 H20 F3 N3 O3

RESIDUE   TF2     50
CONECT      C1     3 S1   C2   C3
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      N1     3 S1   C6   C7
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C4     3 C2   C8   C9
CONECT      C5     3 C3   C8   H5
CONECT      C6     3 N1   C10  C11
CONECT      C7     4 N1   C12 H7C1 H7C2
CONECT      C8     3 C4   C5   N2
CONECT      C9     4 C4  H9C1 H9C2 H9C3
CONECT      C10    3 C6   C13  H10
CONECT      C11    3 C6   C14  H11
CONECT      C12    4 C7  H121 H122 H123
CONECT      N2     3 C8   C15  HA
CONECT      C13    3 C10  C16  H13
CONECT      C14    3 C11  C16  H14
CONECT      C15    3 N2   C17  O3
CONECT      C16    3 C13  C14  H16
CONECT      C17    4 C15  C18  C19  O4
CONECT      O3     1 C15
CONECT      C18    4 C17  F1   F2   F3
CONECT      C19    4 C17 H191 H192 H193
CONECT      O4     2 C17  H4
CONECT      F1     1 C18
CONECT      F2     1 C18
CONECT      F3     1 C18
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HA     1 N2
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H4     1 O4
END   
HET    TF2             50
HETNAM     TF2 (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TR
HETNAM   2 TF2 IFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE
FORMUL      TF2    C19 H21 F3 N2 O4 S1

RESIDUE   TF3     50
CONECT      C1     3 C2   C3   O1
CONECT      C2     3 C1   C4   CL1
CONECT      C3     3 C1   C5   H3
CONECT      O1     2 C1   C6
CONECT      C4     3 C2   C7   H4
CONECT      CL1    1 C2
CONECT      C5     3 C3   C7   H5
CONECT      C6     4 O1   C8  H6C1 H6C2
CONECT      C7     3 C4   C5   C9
CONECT      C8     3 C6   C10  C11
CONECT      C9     4 C7   C12 H9C1 H9C2
CONECT      C10    3 C8   C13  H10
CONECT      C11    3 C8   C14  H11
CONECT      C12    3 C9   N1   O2
CONECT      C13    3 C10  C15  H13
CONECT      C14    3 C11  C15  H14
CONECT      N1     3 C12  C16  H1
CONECT      O2     1 C12
CONECT      C15    3 C13  C14  C17
CONECT      C16    4 N1   C18 H161 H162
CONECT      C17    4 C15  C19  C20  H17
CONECT      C18    4 C16  N2  H181 H182
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C17 H201 H202 H203
CONECT      N2     3 C18 H2N1 H2N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H1     1 N1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
END   
HET    TF3             50
HETNAM     TF3 N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]
HETNAM   2 TF3 PHENYL} ACETAMIDE
FORMUL      TF3    C20 H25 Cl1 N2 O2

RESIDUE   TF4      8
CONECT      C1     4 C    CL1  CL2  H1
CONECT      C      3 C1   O    O2
CONECT      O      1 C
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      O2     2 C    H2
CONECT      H1     1 C1
CONECT      H2     1 O2
END   
HET    TF4              8
HETNAM     TF4 DICHLORO-ACETIC ACID
FORMUL      TF4    C2 H2 Cl2 O2

RESIDUE   TF5     30
CONECT      C10    3 C9   C11  H10
CONECT      C17    4 C16  O20 H171 H172
CONECT      C16    4 C17  O   H161 H162
CONECT      C8     3 C7   F13  C9
CONECT      C7     3 C8   F    C6
CONECT      C5     3 C4   C    H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   O
CONECT      C2     3 C3   C6   C1
CONECT      O      2 C16  C3
CONECT      C      3 C5   C1   H
CONECT      F13    1 C8
CONECT      F      1 C7
CONECT      C9     3 C10  C8   F14
CONECT      F14    1 C9
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C7   C2   C11
CONECT      C1     3 C2   C    H1
CONECT      O20    2 C17 HO20
CONECT      H10    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H      1 C
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT     HO20    1 O20
END   
HET    TF5             30
HETNAM     TF5 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL
FORMUL      TF5    C14 H11 F3 O2

RESIDUE   TFA      8
CONECT      C1     3 C2   O    OXT
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    TFA              8
HETNAM     TFA TRIFLUOROACETYL GROUP
FORMUL      TFA    C2 H1 F3 O2

RESIDUE   TFB     16
CONECT      OA     2 CA   CD
CONECT      CA     4 OA   C    CB   HA
CONECT      C      3 CA   OB   OXT
CONECT      OB     2 C    HB
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 OA   CG   HD1  HD2
CONECT      OXT    1 C
CONECT      HA     1 CA
CONECT      HB     1 OB
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
END   
HET    TFB             16
HETNAM     TFB TETRAHYDROFURAN-2-CARBOXYLIC ACID
FORMUL      TFB    C5 H8 O3

RESIDUE   TFC     35
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   S1   H81  H82
CONECT      S1     2 C8   C9
CONECT      C9     4 S1   C10  H91  H92
CONECT      C10    3 C9   O1   C11
CONECT      O1     1 C10
CONECT      C11    4 C10  F1   F2   F3
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      F3     1 C11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    TFC             35
HETNAM     TFC 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE
FORMUL      TFC    C11 H19 F3 O1 S1

RESIDUE   TFE     43
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  FD'  FE'  FF'
CONECT      FD'    1 CC'
CONECT      FE'    1 CC'
CONECT      FF'    1 CC'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    TFE             43
HETNAM     TFE 2'-O-[2-(TRIFLUORO)ETHYL] THYMIDINE-5'-MONOPHOSPHATE
FORMUL      TFE    C12 H16 F3 N2 O9 P1

RESIDUE   TFH      2
CONECT      N6A    1 N6B
CONECT      N6B    1 N6A
END   
HET    TFH              2
HETNAM     TFH NITROGEN OF TRIFLUORO-ETHYLHYDRAZINE
FORMUL      TFH    N2

RESIDUE   TFI     55
CONECT      C1     4 C2   F1   F2   F3
CONECT      C2     3 C1   C3   O1
CONECT      C3     4 C2   C4   N1   H3
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     3 C8   N1   O2
CONECT      C8     4 C7   N2   H81  H82
CONECT      C9     3 C10  N2   O3
CONECT      C10    3 C9   C11  N4
CONECT      C11    3 C10  N3   H11
CONECT      C12    3 C13  N2   N3
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N5
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 S1  H191 H192 H193
CONECT      N1     3 C3   C7   HN1
CONECT      N2     3 C8   C9   C12
CONECT      N3     2 C11  C12
CONECT      N4     3 C10  S1   HN4
CONECT      N5     3 C16 HN51 HN52
CONECT      O1     1 C2
CONECT      O2     1 C7
CONECT      O3     1 C9
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      S1     4 C19  N4   O4   O5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    TFI             55
HETNAM     TFI 2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6-D
HETNAM   2 TFI IHYDRO-1-PYRIMIDINYL]-N-(3,3,3-TRIFLUORO-1-ISOPROPYL-2-
HETNAM   3 TFI OXOPROPYL)ACETAMIDE
FORMUL      TFI    C19 H22 F3 N5 O5 S1

RESIDUE   TFK     56
CONECT      C1     4 C2   F1   F2   F3
CONECT      C2     3 C1   C3   O1
CONECT      C3     4 C2   C4   N1   H3
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     3 C8   N1   O2
CONECT      C8     4 C7   N2   H81  H82
CONECT      C9     3 C10  N2   O3
CONECT      C10    3 C9   C11  N3
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N2
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 N4  H201 H202 H203
CONECT      N1     3 C3   C7   HN1
CONECT      N2     3 C8   C9   C13
CONECT      N3     3 C10  S1   HN3
CONECT      N4     3 C20  S1   HN4
CONECT      O1     1 C2
CONECT      O2     1 C7
CONECT      O3     1 C9
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      S1     4 N3   N4   O4   O5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN4    1 N4
END   
HET    TFK             56
HETNAM     TFK 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,
HETNAM   2 TFK 3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDI
HETNAM   3 TFK NE ACETAMIDE
FORMUL      TFK    C20 H23 F3 N4 O5 S1

RESIDUE   TFM     27
CONECT      N1     3 C   HN11 HN12
CONECT      C      3 N1   S    N2
CONECT      S      2 C    C1'
CONECT      N2     2 C    C1
CONECT      C1     3 N2   C2   C6
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   CM
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C1'    4 S    C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      CM     4 C4   F1   F2   F3
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      F3     1 CM
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    TFM             27
HETNAM     TFM S-ETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]ISOTHIOUREA
FORMUL      TFM    C10 H11 F3 N2 S1

RESIDUE   TFO     33
CONECT      P      4 OP2  OP1  C9'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      C9'    4 P    O9' H9'1 H9'2
CONECT      O9'    2 C9'  C7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      C7'    4 O9'  C8'  C6'  H7'
CONECT      C6'    4 C7'  N9  H6'1 H6'2
CONECT      N9     3 C6'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H7'    1 C7'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
xxCONECT     HOP3    1 OP3
END   
HET    TFO             33
HETSYN     TFO TENOFOVIR
HETNAM     TFO [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYLPHOSPHO
HETNAM   2 TFO NIC ACID
FORMUL      TFO    C9 H14 N5 O4 P1

RESIDUE   TFP     52
CONECT      C1     3 C2   C6   C21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C1   C5   H6
CONECT      S      2 C4   C7
CONECT      C7     3 S    C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  N1
CONECT      N1     3 C5   C12  C13
CONECT      C13    4 N1   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N2  H151 H152
CONECT      N2     3 C15  C16  C19
CONECT      C16    4 N2   C17 H161 H162
CONECT      C17    4 C16  N3  H171 H172
CONECT      N3     3 C17  C18  C20
CONECT      C18    4 N3   C19 H181 H182
CONECT      C19    4 N2   C18 H191 H192
CONECT      C20    4 N3  H201 H202 H203
CONECT      C21    4 C1   F1   F2   F3
CONECT      F1     1 C21
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    TFP             52
HETNAM     TFP 10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETH
HETNAM   2 TFP YL-10H-PHENOTHIAZINE
FORMUL      TFP    C21 H24 F3 N3 S1

RESIDUE   TFT     33
CONECT      P      4 OP1  OP2  O3T  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O3T    2 P    C3T
CONECT      N1     3 C6   C2   C1T
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2T    4 C1T  C3T  O2T H2TC
CONECT      C4T    4 O4T  C3T H4T1 H4T2
CONECT      O4T    2 C4T  C1T
CONECT      C1T    4 N1   C2T  O4T H1TC
CONECT      C3T    4 O3T  C2T  C4T H3TC
CONECT      O2T    2 C2T  H2T
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT     H2TC    1 C2T
CONECT     H4T1    1 C4T
CONECT     H4T2    1 C4T
CONECT     H1TC    1 C1T
CONECT     H3TC    1 C3T
CONECT      H2T    1 O2T
xxCONECT     HOP3    1 OP3
END   
HET    TFT             33
HETNAM     TFT (L)-ALPHA-THREOFURANOSYL-THYMINE-3'-MONOPHOSPHATE
FORMUL      TFT    C9 H13 N2 O8 P1

RESIDUE   TG1     96
CONECT      C34    4 C11 H341 H342 H343
CONECT      C11    4 C34  C7   C12  O11
CONECT      C7     4 C11  C8   C6   O6
CONECT      C8     4 C7   C9   O7   HC8
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   C1   C31  O9
CONECT      C1     4 C10  C2   C5   HC1
CONECT      C2     4 C1   O1   C3   HC2
CONECT      O1     2 C2   C13
CONECT      C13    3 O1   O2   C14
CONECT      O2     1 C13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   C21
CONECT      C21    3 O3   O4   C22
CONECT      O4     1 C21
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 C22  C25  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C4     3 C3   C26  C5
CONECT      C26    4 C4  H261 H262 H263
CONECT      C5     3 C1   C4   C6
CONECT      C6     4 C7   C5   O5   HC6
CONECT      O5     2 C6   C12
CONECT      C12    3 C11  O5   O12
CONECT      O12    1 C12
CONECT      C31    4 C10 H311 H312 H313
CONECT      O9     2 C10  C32
CONECT      C32    3 O9   O10  C33
CONECT      O10    1 C32
CONECT      C33    4 C32 H331 H332 H333
CONECT      O7     2 C8   C27
CONECT      C27    3 O7   O8   C28
CONECT      O8     1 C27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      O6     2 C7   HO6
CONECT      O11    2 C11 HO11
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HC3    1 C3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HC6    1 C6
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HO6    1 O6
CONECT     HO11    1 O11
END   
HET    TG1             96
HETSYN     TG1 THAPSINGARGIN
HETNAM     TG1 OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4ALPHA, 6BETA, 6ABET
HETNAM   2 TG1 A, 7BETA, 8ALPHA(Z), 9BALPHA]]-6-(ACETYLOXY)-2,3,-3A,4,
HETNAM   3 TG1 5,6,6A,7,8,9B-DECAHYDRO-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-
HETNAM   4 TG1 8-[(2-METHYL-1-OXO-2-BUTENYL)OXY]-2-OXO-4-(1-OXOBUTOXY)
HETNAM   5 TG1 -AZULENO[4,5-B]FURAN-7-YL ESTER
FORMUL      TG1    C34 H50 O12

RESIDUE   TGF     89
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HA21 HA22
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   C5A
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  H10
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    NG1
CONECT      O      1 C
CONECT      NG1    3 C    CA1  HG1
CONECT      CA1    4 NG1  CB1  CT1  HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CT1    3 CA1  O11  O21
CONECT      O11    1 CT1
CONECT      O21    2 CT1  H21
CONECT      C5A    3 N5   O5B  H5A
CONECT      O5B    1 C5A
CONECT      OEB    1 CD1
CONECT      CD1    3 CG1  OEB  NG2
CONECT      NG2    3 CD1  CA2  HG2
CONECT      CA2    4 NG2  CB2  CT2  HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD2 HG21 HG22
CONECT      O12    1 CT2
CONECT      O22    2 CT2  H22
CONECT      CT2    3 CA2  O12  O22
CONECT      OEC    1 CD2
CONECT      CD2    3 CG2  OEC  NG3
CONECT      NG3    3 CD2  CA3  HG3
CONECT      CA3    4 NG3  CB3  CT3  HA3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CB3  CD3 HG31 HG32
CONECT      CD3    3 CG3  OED  OEN
CONECT      OED    1 CD3
CONECT      OEN    2 CD3 H23E
CONECT      O13    1 CT3
CONECT      O23    2 CT3  H23
CONECT      CT3    3 CA3  O13  O23
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HG1    1 NG1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
xxCONECT      H21    1 O21
CONECT      H5A    1 C5A
CONECT      HG2    1 NG2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
xxCONECT      H22    1 O22
CONECT      HG3    1 NG3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
xxCONECT     H23E    1 OEN
xxCONECT      H23    1 O23
END   
HET    TGF             89
HETSYN     TGF TRIGLU-5-FORMYL-TETRAHYDROFOLATE
HETNAM     TGF 2-[4-(4-{4-[(2-AMINO-5-FORMYL-4-OXO-3,4,5,6,7,8-HEXAHYD
HETNAM   2 TGF RO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-4-CARBOXY-
HETNAM   3 TGF BUTYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-PENTANEDIOIC ACID
FORMUL      TGF    C30 H37 N9 O13

RESIDUE   TGG     49
CONECT      OC1    1 CO1
CONECT      CO1    3 OC1  OT1  CA1
CONECT      OT1    2 CO1  HT1
CONECT      CA1    4 CO1  NN1  CB1  HA1
CONECT      NN1    3 CA1 HN11 HN12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  NN2
CONECT      OE1    1 CD1
CONECT      NN2    3 CD1  CA2  HN2
CONECT      CA2    4 NN2  CO2  CB2  HA2
CONECT      CO2    3 CA2  OC2  NN3
CONECT      OC2    1 CO2
CONECT      NN3    3 CO2  CA3  HN3
CONECT      CA3    4 NN3  CO3 HA31 HA32
CONECT      CO3    3 CA3  OC3  OT3
CONECT      OC3    1 CO3
CONECT      OT3    2 CO3  HT3
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  CD2
CONECT      CD2    4 SG2  CE2  CF2  HD2
CONECT      CE2    3 CD2  OE2  OF2
CONECT      OE2    1 CE2
CONECT      OF2    2 CE2  HF2
CONECT      CF2    4 CD2  CH2 HF21 HF22
CONECT      CH2    3 CF2  OI2  OJ2
CONECT      OI2    1 CH2
CONECT      OJ2    2 CH2  HJ2
CONECT      HT1    1 OT1
CONECT      HA1    1 CA1
CONECT     HN11    1 NN1
CONECT     HN12    1 NN1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 NN2
CONECT      HA2    1 CA2
CONECT      HN3    1 NN3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
xxCONECT      HT3    1 OT3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD2    1 CD2
xxCONECT      HF2    1 OF2
CONECT     HF21    1 CF2
CONECT     HF22    1 CF2
xxCONECT      HJ2    1 OJ2
END   
HET    TGG             49
HETNAM     TGG GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE
FORMUL      TGG    C14 H21 N3 O10 S1

RESIDUE   TGL    173
CONECT      CA1    3 CA2  OA1  OG1
CONECT      CA2    4 CA1  CA3 HA21 HA22
CONECT      CA3    4 CA2  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA5 HA41 HA42
CONECT      CA5    4 CA4  CA6 HA51 HA52
CONECT      CA6    4 CA5  CA7 HA61 HA62
CONECT      CA7    4 CA6  CA8 HA71 HA72
CONECT      CA8    4 CA7  CA9 HA81 HA82
CONECT      CA9    4 CA8  C20 HA91 HA92
CONECT      OA1    1 CA1
CONECT      CB1    3 CB2  OB1  OG2
CONECT      CB2    4 CB1  CB3 HB21 HB22
CONECT      CB3    4 CB2  CB4 HB31 HB32
CONECT      CB4    4 CB3  CB5 HB41 HB42
CONECT      CB5    4 CB4  CB6 HB51 HB52
CONECT      CB6    4 CB5  CB7 HB61 HB62
CONECT      CB7    4 CB6  CB8 HB71 HB72
CONECT      CB8    4 CB7  CB9 HB81 HB82
CONECT      CB9    4 CB8  C10 HB91 HB92
CONECT      C10    4 CB9  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C29 H141 H142
CONECT      OB1    1 CB1
CONECT      OG1    2 CA1  CG1
CONECT      CG1    4 OG1  CG2 HG11 HG12
CONECT      CG2    4 CG1  OG2  CG3  HG2
CONECT      OG2    2 CB1  CG2
CONECT      CG3    4 CG2  OG3 HG31 HG32
CONECT      OG3    2 CG3  CC1
CONECT      CC1    3 OG3  CC2  OC1
CONECT      CC2    4 CC1  CC3 HC21 HC22
CONECT      CC3    4 CC2  CC4 HC31 HC32
CONECT      CC4    4 CC3  CC5 HC41 HC42
CONECT      CC5    4 CC4  CC6 HC51 HC52
CONECT      CC6    4 CC5  CC7 HC61 HC62
CONECT      CC7    4 CC6  CC8 HC71 HC72
CONECT      CC8    4 CC7  CC9 HC81 HC82
CONECT      CC9    4 CC8  C15 HC91 HC92
CONECT      C15    4 CC9  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C33 H191 H192
CONECT      OC1    1 CC1
CONECT      C20    4 CA9  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C14  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C19  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA81    1 CA8
CONECT     HA82    1 CA8
CONECT     HA91    1 CA9
CONECT     HA92    1 CA9
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT     HB51    1 CB5
CONECT     HB52    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HB71    1 CB7
CONECT     HB72    1 CB7
CONECT     HB81    1 CB8
CONECT     HB82    1 CB8
CONECT     HB91    1 CB9
CONECT     HB92    1 CB9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HG2    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HC21    1 CC2
CONECT     HC22    1 CC2
CONECT     HC31    1 CC3
CONECT     HC32    1 CC3
CONECT     HC41    1 CC4
CONECT     HC42    1 CC4
CONECT     HC51    1 CC5
CONECT     HC52    1 CC5
CONECT     HC61    1 CC6
CONECT     HC62    1 CC6
CONECT     HC71    1 CC7
CONECT     HC72    1 CC7
CONECT     HC81    1 CC8
CONECT     HC82    1 CC8
CONECT     HC91    1 CC9
CONECT     HC92    1 CC9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    TGL            173
HETSYN     TGL TRIACYLGLYCEROL
HETNAM     TGL TRISTEAROYLGLYCEROL
FORMUL      TGL    C57 H110 O6

RESIDUE   TGN     45
CONECT      C8     4 C10  C29  C6   H8
CONECT      C10    4 C8   N12  C18  H10
CONECT      N12    3 C10  C14  C24
CONECT      C14    4 N12 H141 H142 H143
CONECT      C18    4 C10  C21 H181 H182
CONECT      C21    4 C18  C24 H211 H212
CONECT      C24    4 N12  C21  C26  H24
CONECT      C26    4 C24  C29 H261 H262
CONECT      C29    4 C8   C26  O1   H29
CONECT      O1     2 C29  P2
CONECT      P2     4 O1   O17  O3   C4
CONECT      O17    1 P2
CONECT      O3     2 P2   HO3
CONECT      C4     3 P2   C5   C13
CONECT      C5     3 C4   C7   H5
CONECT      C13    3 C4   C11  H13
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C7   C11  H9
CONECT      C11    3 C13  C9   H11
CONECT      C6     3 C8   O7   O5
CONECT      O7     1 C6
CONECT      O5     2 C6   C1
CONECT      C1     4 O5  H11A  H12 H13A
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
xxCONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
END   
HET    TGN             45
HETNAM     TGN 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCL
HETNAM   2 TGN O[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER
FORMUL      TGN    C16 H22 N1 O5 P1

RESIDUE   TGP     37
CONECT      S5'    2 C5'  P
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 S5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      P      4 S5'  OP3  OP1  OP2
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    TGP             37
HETNAM     TGP 5'-THIO-2'-DEOXY-GUANOSINE PHOSPHONIC ACID
FORMUL      TGP    C10 H14 N5 O6 P1 S1

RESIDUE   TGT     43
CONECT      C1     4 C2   C7   O6   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O10  H3
CONECT      C4     4 C3   C5   O1   H4
CONECT      C5     4 C4   C8   O2   S1
CONECT      C6     4 C7   S1   H61  H62
CONECT      C7     4 C1   C6   C9   O1
CONECT      C8     3 C5   O3   N1
CONECT      C9     3 C7   O4   O5
CONECT      C10    3 C11  O10  O11
CONECT      C11    4 C10 H111 H112 H113
CONECT      O1     2 C4   C7
CONECT      O2     2 C5   HO2
CONECT      O3     1 C8
CONECT      O4     1 C9
CONECT      O5     2 C9   HO5
CONECT      O6     2 C1   P1
CONECT      O7     2 P1   HO7
CONECT      O8     1 P1
CONECT      O9     2 P1   HO9
CONECT      O10    2 C3   C10
CONECT      O11    1 C10
CONECT      N1     3 C8  HN11 HN12
CONECT      N2     3 C2  HN21 HN22
CONECT      P1     4 O6   O7   O8   O9
CONECT      S1     2 C5   C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO2    1 O2
CONECT      HO5    1 O5
xxCONECT      HO7    1 O7
xxCONECT      HO9    1 O9
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    TGT             43
HETSYN     TGT (1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4-HYD
HETSYN   2 TGT ROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1]NONANE-
HETSYN   3 TGT 1-CARBOXYLIC ACID
HETNAM     TGT TAGETITOXIN
FORMUL      TGT    C11 H17 N2 O11 P1 S1

RESIDUE   TH1     38
CONECT      C1     4 C2   O5   C7   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 C1   N1   S1
CONECT      N1     2 C7   C8
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  S1
CONECT      S1     2 C7   C13
CONECT      C14    4 C10 H141 H142 H143
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    TH1             38
HETSYN     TH1 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-BENZOTHIAZOLE
HETNAM     TH1 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-BENZOTHIAZOLE
FORMUL      TH1    C14 H17 N1 O5 S1

RESIDUE   TH2     60
CONECT      C1     4 C2   C10 H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17  C20
CONECT      C18    4 C13 H181 H182 H183
CONECT      C20    3 O17  O20  C22
CONECT      O20    1 C20
CONECT      C21    4 C22  C23 H211 H212
CONECT      C22    4 C20  C21 H221 H222
CONECT      C23    3 C21  O23  O24
CONECT      O23    1 C23
CONECT      O24    2 C23  H24
CONECT      C19    4 C10 H191 H192 H193
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
xxCONECT      H24    1 O24
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    TH2             60
HETSYN     TH2 4-OXO-4-{[(8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA,17ALPHA)
HETSYN   2 TH2 -3-OXOANDROST-4-EN-17-YL]OXY}BUTANOIC ACID
HETNAM     TH2 TESTOSTERONE HEMISUCCINATE
FORMUL      TH2    C23 H32 O5

RESIDUE   TH3    129
CONECT      C1     4 C2   C7P H1C1 H1C2
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     4 N3   C5  H4C1 H4C2
CONECT      C5     4 C4   S6  H5C1 H5C2
CONECT      S6     2 C5   C7
CONECT      C7     3 S6   O7   C8
CONECT      O7     1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H12A H12B
CONECT      C13    4 C12  C14 H13A H13B
CONECT      C14    4 C13  C15 H14A H14B
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H22A H22B H22C
CONECT      C7P    4 C1   N8P  H71  H72
CONECT      N8P    3 C7P  C9P  HN8
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  H10
CONECT      OAP    2 CAP  HO1
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CCP    4 CBP  O6A H121 H122
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  C3B  O4B  H4B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O9A  O8A
CONECT      O7A    1 P3B
CONECT      O9A    2 P3B HOA9
CONECT      O8A    2 P3B HOA8
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C2B    4 C3B  C1B  O2B  H2B
CONECT      O2B    2 C2B HO2A
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H3     1 N3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      HN8    1 N8P
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H121    1 CCP
CONECT     H122    1 CCP
xxCONECT     HOA5    1 O5A
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
xxCONECT     HOA9    1 O9A
xxCONECT     HOA8    1 O8A
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     H22C    1 C22
END   
HET    TH3            129
HETNAM     TH3 TRANS DELTA2 PALMITENOYL-COENZYMEA
FORMUL      TH3    C37 H64 N7 O17 P3 S1

RESIDUE   THA     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C3   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C4   C9   N15
CONECT      C11    4 C8   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      N15    3 C10 HN51 HN52
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HN51    1 N15
CONECT     HN52    1 N15
END   
HET    THA             29
HETNAM     THA TACRINE
FORMUL      THA    C13 H14 N2

RESIDUE   THB     32
CONECT      N1     2 C2   C8A
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     3 N1   N2   N3
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N8     3 C8A  C7   H8
CONECT      C7     4 N8   C6   H71  H72
CONECT      C6     4 C7   N5   C9   H6
CONECT      N5     3 C4A  C6   H5
CONECT      C9     4 C6   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  HO1
CONECT      C11    4 C10 H111 H112 H113
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 N3
CONECT      H8     1 N8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H5     1 N5
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      HO1    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    THB             32
HETSYN     THB 5,6,7,8-TETRAHYDROBIOPTERIN
HETNAM     THB TETRAHYDROBIOPTERIN
FORMUL      THB    C9 H15 N5 O3

RESIDUE   THC     22
CONECT      N      3 CN   CA   H
CONECT      CN     3 N    ON   CM
CONECT      ON     1 CN
CONECT      CM     4 CN   HM1  HM2  HM3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    THC             22
HETNAM     THC N-METHYLCARBONYLTHREONINE
FORMUL      THC    C6 H11 N1 O4

RESIDUE   THD     52
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C2   C4
CONECT      C2     3 N3   S1   C8
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   O7  H7C1 H7C2
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB  HO3B
CONECT      C8     3 C2   O9   C9
CONECT      O9     2 C8   H9
CONECT      C9     4 C8   O10 H9C1 H9C2
CONECT      O10    2 C9   H10
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
xxCONECT     HO3B    1 O3B
CONECT      H9     1 O9
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 O10
END   
HET    THD             52
HETSYN     THD ({ALPHA,BETA}-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE
HETNAM     THD 2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-DI
HETNAM   2 THD HYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL TRI
HETNAM   3 THD HYDROGEN DIPHOSPHATE
FORMUL      THD    C14 H22 N4 O9 P2 S1

RESIDUE   THE     16
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   O4   O5
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     1 C4
CONECT      O5     1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    THE             16
HETNAM     THE THREONATE ION
FORMUL      THE    C4 H7 O5 1-

RESIDUE   THF     57
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   CP1
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CP1    4 N5   O3  HCP1 HCP2
CONECT      O3     2 CP1  HO3
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT     HCP1    1 CP1
CONECT     HCP2    1 CP1
CONECT      HO3    1 O3
END   
HET    THF             57
HETNAM     THF 5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID
FORMUL      THF    C20 H23 N7 O7

RESIDUE   THG     55
CONECT      N3     3 C2   C4   HN3
CONECT      C2     3 N3   N1   N2
CONECT      N1     2 C2   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C4A    3 C8A  C4   N5
CONECT      C4     3 N3   C4A  O4
CONECT      N8     3 C8A  C7   HN8
CONECT      C7     4 N8   C6  HC71 HC72
CONECT      C6     4 C7   N5   C9   HC6
CONECT      N5     3 C4A  C6   HN5
CONECT      C9     4 C6   N10 HC91 HC92
CONECT      N10    3 C9   C4'  H10
CONECT      C4'    3 N10  C3'  C5'
CONECT      C3'    3 C4'  C2'  HC3
CONECT      C2'    3 C3'  C1'  HC2
CONECT      C1'    3 C2'  C6'  C11
CONECT      C6'    3 C1'  C5' HC61
CONECT      C5'    3 C4'  C6'  HC5
CONECT      C11    3 C1'  N    O11
CONECT      N      3 C11  CA   HN
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   OX2  OX1
CONECT      OX2    2 C    HX2
CONECT      OX1    1 C
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      O11    1 C11
CONECT      O4     1 C4
CONECT      N2     3 C2  HN21 HN22
CONECT      HN3    1 N3
CONECT      HN8    1 N8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC6    1 C6
CONECT      HN5    1 N5
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      H10    1 N10
CONECT      HC3    1 C3'
CONECT      HC2    1 C2'
CONECT     HC61    1 C6'
CONECT      HC5    1 C5'
CONECT      HN     1 N
CONECT      HCA    1 CA
CONECT      HX2    1 OX2
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT      HE2    1 OE2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    THG             55
HETNAM     THG (6S)-5,6,7,8-TETRAHYDROFOLATE
FORMUL      THG    C19 H23 N7 O6

RESIDUE   THH     58
CONECT      OE1    2 CD   HE1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   CT   N    HA
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      N      3 CA   C    HN
CONECT      C      3 N    O    C12
CONECT      O      1 C
CONECT      C12    3 C    C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N10
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      N10    3 C15  C9   H10
CONECT      C9     4 N10  C6   H91  H92
CONECT      C6     4 C9   C7   N5   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N8   N1   C4A
CONECT      N1     2 C8A  C2
CONECT      C4A    3 C8A  N5   C4
CONECT      N5     3 C6   C4A  C11
CONECT      C11    4 N5  H111 H112 H113
CONECT      C4     3 C4A  O4   N3
CONECT      O4     2 C4   HO4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NA2
CONECT      NA2    3 C2  HA21 HA22
CONECT      HE1    1 OE1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HO2    1 O2
CONECT      HN     1 N
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H10    1 N10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO4    1 O4
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
END   
HET    THH             58
HETSYN     THH 5-METHYLTETRAHYDROFOLATE
HETNAM     THH N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHY
HETNAM   2 THH DROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID
FORMUL      THH    C20 H25 N7 O6

RESIDUE   THI     32
CONECT      S1     2 C2   C12
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C12
CONECT      C5     3 N4   O5   C6
CONECT      O5     1 C5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 S1   N4   C11  C1'
CONECT      C1'    3 C12  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    THI             32
HETNAM     THI THIAZOLO-3-PHENYLISOINDOL-1-ONE
FORMUL      THI    C16 H13 N1 O1 S1

RESIDUE   THJ      5
CONECT      S1     4 O1   O2   O3   S2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      S2     1 S1
END   
HET    THJ              5
HETSYN     THJ THIOSULFATE
HETNAM     THJ TETRATHIONATE
FORMUL      THJ    O3 S2 2-

RESIDUE   THK     56
CONECT      N1     3 C2   C6   C7
CONECT      C2     4 N1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O19  C5   C20
CONECT      O19    2 C4   HO9
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C12  S51  S58
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  F18  C16
CONECT      F18    1 C15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C20    3 C4   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  CL6  C24
CONECT      CL6    1 C23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      S51    2 C10  C52
CONECT      C52    4 S51  C55 H521 H522
CONECT      C55    4 C52  S58 H551 H552
CONECT      S58    2 C10  C55
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO9    1 O19
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H551    1 C55
CONECT     H552    1 C55
END   
HET    THK             56
HETNAM     THK 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITH
HETNAM   2 THK IOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL
FORMUL      THK    C23 H27 Cl1 F1 N1 O1 S2

RESIDUE   THL     55
CONECT      N      3 CA   C    HN
CONECT      CA     4 N    CB   CT   HA
CONECT      C      3 N    O    C11
CONECT      O      1 C
CONECT      C4     3 O4   C4A  N3
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   HN5
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 C4A  N8   N1
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  H10
CONECT      C11    3 C    C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      NA2    3 C2  HA21 HA22
CONECT      N3     2 C4   C2
CONECT      N1     3 C8A  C2   HN1
CONECT      C2     3 NA2  N3   N1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      HN1    1 N1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 OE1
CONECT      HO2    1 O2
END   
HET    THL             55
HETSYN     THL TETRAHYDROFOLIC ACID; TETRAHYDROFOLATE; 5,6,7,8-TETRAHY
HETSYN   2 THL DROFOLIC ACID
HETNAM     THL N-[4-({[(6S)-2-AMINO-4-OXO-1,4,5,6,7,8-HEXAHYDROPTERIDI
HETNAM   2 THL N-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID
FORMUL      THL    C19 H23 N7 O6

RESIDUE   THM     31
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      C6     3 N1   C5   H6
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      H6     1 C6
END   
HET    THM             31
HETSYN     THM DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE
HETNAM     THM THYMIDINE
FORMUL      THM    C10 H14 N2 O5

RESIDUE   THN     37
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    3 C3  H3'1 H3'2
CONECT      C4     4 C3   C4'  N5   H4
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  HO4
CONECT      O4B    1 C4'
CONECT      N5     2 C4   C6
CONECT      C6     3 S1   N5   C7
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9A  O9B
CONECT      O9A    1 C8
CONECT      O9B    2 C8   HO9
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4     1 C4
xxCONECT      HO4    1 O4A
CONECT      H7     1 C7
CONECT      HO9    1 O9B
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    THN             37
HETSYN     THN HYDROLYZED CEPHALOTHIN
HETNAM     THN 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METH
HETNAM   2 THN YLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      THN    C14 H14 N2 O5 S2

RESIDUE   THO     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   HG1
CONECT      C      4 CA   O    HC1  HC2
CONECT      O      2 C    HO
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG1    1 OG1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HO     1 O
END   
HET    THO             18
HETNAM     THO REDUCED THREONINE
FORMUL      THO    C4 H11 N1 O2

RESIDUE   THP     41
CONECT      P2     4 O4P  O5P  O6P  O5'
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      P1     4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O5'    2 P2   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P1   C3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H51    1 C5M
CONECT      H52    1 C5M
CONECT      H53    1 C5M
CONECT      H6     1 C6
END   
HET    THP             41
HETNAM     THP THYMIDINE-3',5'-DIPHOSPHATE
FORMUL      THP    C10 H16 N2 O11 P2

RESIDUE   THQ     23
CONECT      N1     2 C1   C3
CONECT      C1     3 N1   S1   H11
CONECT      S1     2 C1   C2
CONECT      C2     3 S1   C3   C4
CONECT      C3     3 N1   C2   CM3
CONECT      CM3    4 C3  HM31 HM32 HM33
CONECT      C4     4 C2   C5  HC41 HC42
CONECT      C5     4 C4   O7  HC51 HC52
CONECT      O7     2 C5   P
CONECT      P      4 O7   O8   O9   O10
CONECT      O8     1 P
CONECT      O9     2 P    H91
CONECT      O10    2 P   H101
CONECT      H11    1 C1
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
xxCONECT      H91    1 O9
xxCONECT     H101    1 O10
END   
HET    THQ             23
HETNAM     THQ PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] 
HETNAM   2 THQ ESTER
FORMUL      THQ    C6 H10 N1 O4 P1 S1

RESIDUE   THR     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    THR             17
HETNAM     THR THREONINE
FORMUL      THR    C4 H9 N1 O3

RESIDUE   THS     36
CONECT      P      4 O1P  S2P  S3P  O5'
CONECT      O1P    1 P
CONECT      S2P    2 P   HSP2
CONECT      S3P    2 P   HSP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      C6     3 N1   C5   H6
CONECT     HSP2    1 S2P
CONECT     HSP3    1 S3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      H6     1 C6
END   
HET    THS             36
HETNAM     THS THYMIDINE-5'-(DITHIO)PHOSPHATE
FORMUL      THS    C10 H15 N2 O6 P1 S2

RESIDUE   THT     63
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4  HN31
CONECT      C4     4 N3   C5  HC41 HC42
CONECT      C5     4 C4   S6  HC51 HC52
CONECT      S6     2 C5   C7
CONECT      C7     3 S6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HN31    1 N3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    THT             63
HETSYN     THT C16-FATTY-ACYL-SUBSTRATE-MIMIC
HETNAM     THT TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER
FORMUL      THT    C20 H39 N1 O2 S1

RESIDUE   THU     30
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    THU             30
HETNAM     THU TETRAHYDRODEOXYURIDINE
FORMUL      THU    C9 H14 N2 O5

RESIDUE   THV     57
CONECT      O2B    2 PB   H2B
CONECT      PB     4 O2B  O3B  O1B  O3A
CONECT      O3B    2 PB   H3B
CONECT      O1B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5G
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5G    2 PA   C5B
CONECT      C5B    4 O5G  C5A H5B1 H5B2
CONECT      C5A    4 C5B  C5  H5A1 H5A2
CONECT      C5     3 C5A  C4   S1
CONECT      C4     3 C5   C4A  N3
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      S1     2 C5   C2
CONECT      C2     3 S1   C8   N3
CONECT      C8     3 C2   O9   C9
CONECT      O9     2 C8   H9
CONECT      C9     4 C8   C10  C11  HA
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      N3     3 C4   C2   C35
CONECT      C35    4 N3   C5' H351 H352
CONECT      C5'    3 C35  C6'  C4'
CONECT      C6'    3 C5'  N1'  H6'
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4' H4'1 H4'2
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
xxCONECT      H1A    1 O1A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      H9     1 O9
CONECT      HA     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H6'    1 C6'
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    THV             57
HETNAM     THV C2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE
FORMUL      THV    C16 H26 N4 O8 P2 S1

RESIDUE   THW     58
CONECT      C10    3 C12  C9   H10
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C13  H14
CONECT      C13    3 C14  C11  H13
CONECT      C11    3 C13  C9   H11
CONECT      C9     3 C10  C11  C8
CONECT      C8     3 C9   O9   C2
CONECT      O9     2 C8   H9
CONECT      C2     3 C8   S1   N3
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C5A  C4
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  PA
CONECT      PA     4 O5G  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT      C4     3 C5   C4A  N3
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      N3     3 C2   C4   C35
CONECT      C35    4 N3   C5' H351 H352
CONECT      C5'    3 C35  C6'  C4'
CONECT      C6'    3 C5'  N1'  H6'
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H9     1 O9
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H6'    1 C6'
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    THW             58
HETNAM     THW C2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHATE
FORMUL      THW    C19 H24 N4 O8 P2 S1

RESIDUE   THX    126
CONECT      C1'    4 C2'  N1   O4'  H1'
CONECT      C10    4 C11  C9  H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N4  H121 H122
CONECT      C13    3 C14  N4   O6
CONECT      C14    3 C13  C15  N5
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  N5
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C2     3 N1   N3   O2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C20    3 C19  C21  N6
CONECT      C21    3 C16  C20  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  N6  H231 H232
CONECT      C24    3 C25  N6   O7
CONECT      C25    3 C24  C26  N7
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  N7
CONECT      C29    3 C28  C30  H29
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  N8
CONECT      C32    3 C27  C31  C33
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  N8  H341 H342
CONECT      C35    3 C36  N8   O8
CONECT      C36    3 C35  C37  N9
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C43
CONECT      C39    3 C38  C40  N9
CONECT      C4     3 C5   N3   O4
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  N10
CONECT      C43    3 C38  C42  C44
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  N10 H451 H452
CONECT      C46    3 N10  N15  O9
CONECT      C5     3 C4   C5M  C6
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 C5   N1   H6
CONECT      C7     4 C8   O3P  H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C10  C8   H91  H92
CONECT      N1     3 C1'  C2   C6
CONECT      N10    3 C42  C45  C46
CONECT      N15    3 C46 H151 H152
CONECT      N3     3 C2   C4   H3
CONECT      N4     3 C12  C13  HN4
CONECT      N5     3 C14  C17  HN5
CONECT      N6     3 C20  C23  C24
CONECT      N7     3 C25  C28  HN7
CONECT      N8     3 C31  C34  C35
CONECT      N9     3 C36  C39  HN9
CONECT      O1P    1 P
CONECT      O2     1 C2
CONECT      O2P    2 P   HOP2
CONECT      O3'    2 C3' HO'3
CONECT      O3P    2 C7   P
CONECT      O4     1 C4
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     1 C13
CONECT      O7     1 C24
CONECT      O8     1 C35
CONECT      O9     1 C46
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      H1'    1 C1'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT      H30    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H37    1 C37
CONECT      H4'    1 C4'
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H3     1 N3
CONECT      HN4    1 N4
CONECT      HN5    1 N5
CONECT      HN7    1 N7
CONECT      HN9    1 N9
xxCONECT     HOP2    1 O2P
CONECT     HO'3    1 O3'
END   
HET    THX            126
HETSYN     THX CDPI3
HETNAM     THX PHOSPHONIC ACID 6-({6-[6-(6-CARBAMOYL-3,6,7,8-TETRAHYDR
HETNAM   2 THX O-3,6-DIAZA-AS-INDACENE-2-CARBONYL)-3,6,7,8-TETRAHYDRO-
HETNAM   3 THX 3,6-DIAZA-AS-INDOCENE-2-CARBONYL]-3,6,7,8-TETRAHYDRO-3,
HETNAM   4 THX 6-DIAZA-AS-INDACENE-2-CARBONL}-AMINO)-HEXYL ESTER 5-(5-
HETNAM   5 THX METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHY
HETNAM   6 THX DRO-FURAN-2-YLMETHYL ESTER
FORMUL      THX    C50 H53 N10 O12 P1

RESIDUE   THY     60
CONECT      O2B    2 PB   H2B
CONECT      PB     4 O2B  O3B  O1B  O3A
CONECT      O3B    2 PB   H3B
CONECT      O1B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5G
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H3A
CONECT      O5G    2 PA   C5B
CONECT      C5B    4 O5G  C5A H5B1 H5B2
CONECT      C5A    4 C5B  C5  H5A1 H5A2
CONECT      C5     3 C5A  C4   S1
CONECT      C4     3 C5   C4A  N3
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      S1     2 C5   C2
CONECT      C2     3 S1   C8   N3
CONECT      C8     3 C2   O9   C9
CONECT      O9     2 C8   H9
CONECT      C9     4 C8   C11  C10  HA
CONECT      C11    4 C9  H111 H112 H113
CONECT      C10    4 C9   C12 H101 H102
CONECT      C12    4 C10 H121 H122 H123
CONECT      N3     3 C4   C2   C35
CONECT      C35    4 N3   C5' H351 H352
CONECT      C5'    3 C35  C6'  C4'
CONECT      C6'    3 C5'  N1'  H6'
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4' H4'1 H4'2
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
xxCONECT      H3A    1 O2A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      H9     1 O9
CONECT      HA     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H6'    1 C6'
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    THY             60
HETNAM     THY C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE
FORMUL      THY    C17 H28 N4 O8 P2 S1

RESIDUE   THZ     14
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   S1
CONECT      S1     2 C1   C7
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    THZ             14
HETNAM     THZ BENZOTHIAZOLE
FORMUL      THZ    C7 H5 N1 S1

RESIDUE   TI1     54
CONECT      SG     2 CA1  HS
CONECT      CA1    4 SG   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    4 CG1  CE1 HD11 HD12
CONECT      CE1    4 CD1  CF1 HE11 HE12
CONECT      CF1    4 CE1 HF11 HF12 HF13
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD3  CD4
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CD4    3 CG2  CE4  HD4
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CE4    3 CD4  CZ2  HE4
CONECT      CZ2    3 CE3  CE4  HZ2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CB3  C3   HA3
CONECT      CB3    4 CA3 HB31 HB32 HB33
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      HS     1 SG
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HF11    1 CF1
CONECT     HF12    1 CF1
CONECT     HF13    1 CF1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HZ2    1 CZ2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HB33    1 CB3
CONECT      HXT    1 OXT
END   
HET    TI1             54
HETNAM     TI1 [2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA
FORMUL      TI1    C19 H28 N2 O4 S1

RESIDUE   TI2     63
CONECT      SG     2 CA1  HS
CONECT      CA1    4 SG   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    3 CB1  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD3  CD4
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CD4    3 CG2  CE4  HD4
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CE4    3 CD4  CZ2  HE4
CONECT      CZ2    3 CE3  CE4  HZ2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CB3  C3   HA3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    3 CB3  CD5  CD6
CONECT      CD5    3 CG3  CE5  HD5
CONECT      CE5    3 CD5  CZ3  HE5
CONECT      CD6    3 CG3  CE6  HD6
CONECT      CE6    3 CD6  CZ3  HE6
CONECT      CZ3    3 CE5  CE6  OH
CONECT      OH     2 CZ3  HO
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      HS     1 SG
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HZ2    1 CZ2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT      HD5    1 CD5
CONECT      HE5    1 CE5
CONECT      HD6    1 CD6
CONECT      HE6    1 CE6
CONECT      HO     1 OH
CONECT      HXT    1 OXT
END   
HET    TI2             63
HETNAM     TI2 (2-SULFANYL-3-PHENYLPROPANOYL)-PHE-TYR
FORMUL      TI2    C27 H28 N2 O5 S1

RESIDUE   TI3     53
CONECT      SG     2 CA1  HS
CONECT      CA1    4 SG   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    3 CB1  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2  HA21 HA22
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CD3  CA3
CONECT      CD3    4 N3   CG3  CG4  HD3
CONECT      CA3    4 N3   CB3  C3   HA3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CD3  CB3 HG31 HG32
CONECT      CG4    3 CD3  CD5  CD4
CONECT      CD5    3 CG4  CE5  HD5
CONECT      CD4    3 CG4  CE4  HD4
CONECT      CE5    3 CD5  CZ3  HE5
CONECT      CE4    3 CD4  CZ3  HE4
CONECT      CZ3    3 CE5  CE4  HZ3
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      HS     1 SG
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HN2    1 N2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      HD3    1 CD3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT      HD5    1 CD5
CONECT      HD4    1 CD4
CONECT      HE5    1 CE5
CONECT      HE4    1 CE4
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
END   
HET    TI3             53
HETSYN     TI3 RB106
HETNAM     TI3 [(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLIN
HETNAM   2 TI3 E)
FORMUL      TI3    C22 H24 N2 O4 S1

RESIDUE   TIA     28
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   C1'
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C6
CONECT      C5     3 S1   C4   H5
CONECT      C6     3 C4   O6   N6
CONECT      O6     1 C6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 C2   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      H5     1 C5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    TIA             28
HETNAM     TIA 2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZOLE
FORMUL      TIA    C9 H12 N2 O4 S1

RESIDUE   TIB     41
CONECT      N1     3 C2   C11  C12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   C14  H3
CONECT      N4     3 C3   C5   C15
CONECT      C5     4 N4   C13  H51  H52
CONECT      C6     3 C7   C13  H6
CONECT      C7     3 C6   CL7  C8
CONECT      CL7    1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C12
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N1   N10  S11
CONECT      S11    1 C11
CONECT      C12    3 N1   C9   C13
CONECT      C13    3 C5   C6   C12
CONECT      C14    4 C3  H141 H142 H143
CONECT      C15    4 N4   C16 H151 H152
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    TIB             41
HETNAM     TIB 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA
HETNAM   2 TIB HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
FORMUL      TIB    C16 H20 Cl1 N3 S1

RESIDUE   TIH     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD   SD
CONECT      CD     3 CG   CE1  HD
CONECT      CE1    3 CD   CE2  HE1
CONECT      CE2    3 CE1  SD   HE2
CONECT      SD     2 CG   CE2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD     1 CD
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    TIH             20
HETNAM     TIH BETA(2-THIENYL)ALANINE
FORMUL      TIH    C7 H9 N1 O2 S1

RESIDUE   TIN     84
CONECT      C1     4 C2   C6  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4   C17  HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C1   C5  HC61 HC62
CONECT      C17    4 C3   C19 H171 H172
CONECT      C19    4 C17  N2  H191 H192
CONECT      N2     3 C19  C25  C38
CONECT      C25    4 N2   C26 H251 H252
CONECT      C26    4 C25  C29 H261 H262
CONECT      C29    4 C26  C32 H291 H292
CONECT      C32    4 C29 H321 H322 H323
CONECT      C38    4 N2   C40 H381 H382
CONECT      C40    3 C38  C43  C47
CONECT      C43    3 C40  C44 HC43
CONECT      C44    3 C43  C45 HC44
CONECT      C45    3 C44  C46  C65
CONECT      C46    3 C45  C47  C51
CONECT      C47    3 C40  C46 HC47
CONECT      C51    3 C46  C52  C56
CONECT      C52    3 C51  C53  C7
CONECT      C53    3 C52  C54 HC53
CONECT      C54    3 C53  C55 HC54
CONECT      C55    3 C54  C56 HC55
CONECT      C56    3 C51  C55 HC56
CONECT      C65    3 C45  O67  N1
CONECT      C66    4 C68  N1   C74 HC66
CONECT      O67    1 C65
CONECT      C68    3 C66  O69  O70
CONECT      O69    2 C68 HO69
CONECT      O70    1 C68
CONECT      N1     3 C65  C66  HN1
CONECT      C74    4 C66  C76 H741 H742
CONECT      C76    4 C74  S1  H761 H762
CONECT      S1     2 C76  C82
CONECT      C82    4 S1  H821 H822 H823
CONECT      C7     4 C52 HC71 HC72 HC73
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     HC43    1 C43
CONECT     HC44    1 C44
CONECT     HC47    1 C47
CONECT     HC53    1 C53
CONECT     HC54    1 C54
CONECT     HC55    1 C55
CONECT     HC56    1 C56
CONECT     HC66    1 C66
xxCONECT     HO69    1 O69
CONECT      HN1    1 N1
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H823    1 C82
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
END   
HET    TIN             84
HETNAM     TIN 2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'-ME
HETNAM   2 TIN THYL-BIPHENYL-2-CARBONYL)-AMINO]-4-METHYLSULFANYL-BUTYR
HETNAM   3 TIN IC ACID
FORMUL      TIN    C32 H46 N2 O3 S1

RESIDUE   TIO     32
CONECT      SG1    2 CB1  HG
CONECT      CB1    4 SG1  CA1 HB11 HB12
CONECT      CA1    4 CB1  C    CB2 HA11
CONECT      C      3 CA1  O    N
CONECT      O      1 C
CONECT      CB2    4 CA1  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N      3 C    CA2  HN
CONECT      CA2    4 N    C1  HA21 HA22
CONECT      C1     3 CA2  O1   OH
CONECT      O1     1 C1
CONECT      OH     2 C1  HOH1
CONECT      HG     1 SG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HA11    1 CA1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HN     1 N
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HOH1    1 OH
END   
HET    TIO             32
HETSYN     TIO THIORPHAN
HETNAM     TIO (2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE
FORMUL      TIO    C12 H15 N1 O3 S1

RESIDUE   TIT     91
CONECT      C22    3 C23  C27  C21
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  BR
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C21    4 C22  O07 H211 H212
CONECT      C20    4 O07  C08 H201 H202
CONECT      O07    2 C21  C20
CONECT      BR     1 C25
CONECT      C08    4 C20  C07  N04  H08
CONECT      C07    4 C08  C06  O04  H07
CONECT      C06    4 C07  C05 H061 H062
CONECT      C05    3 C06  O03  N03
CONECT      O03    1 C05
CONECT      O04    2 C07  HA
CONECT      N01    3 C01 H011 H012
CONECT      N04    3 C08  C09  H04
CONECT      N02    3 C02  C03  H02
CONECT      C02    4 N02  C29  C01  HB
CONECT      C29    4 C02  C30 H291 H292
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30 H321 H322 H323
CONECT      C01    3 N01  C02  O01
CONECT      O01    1 C01
CONECT      N03    3 C05  C04  H03
CONECT      C04    4 N03  C28  C03  HC
CONECT      C28    4 C04 H281 H282 H283
CONECT      C03    3 N02  C04  O02
CONECT      O02    1 C03
CONECT      N05    3 C10  C11  H05
CONECT      C10    4 N05  C17  C09  H10
CONECT      C17    4 C10  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      C09    3 N04  C10  O05
CONECT      O05    1 C09
CONECT      C12    3 C13  C11  N06
CONECT      C16    3 C15  N06  H16
CONECT      C15    3 C16  C14  H15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C11    3 N05  C12  O06
CONECT      O06    1 C11
CONECT      N06    2 C12  C16
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H08    1 C08
CONECT      H07    1 C07
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      HA     1 O04
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H04    1 N04
CONECT      H02    1 N02
CONECT      HB     1 C02
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H03    1 N03
CONECT      HC     1 C04
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H05    1 N05
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    TIT             91
HETNAM     TIT N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-(PYRI
HETNAM   2 TIT DIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L-ALANYL-L-L
HETNAM   3 TIT EUCINAMIDE
FORMUL      TIT    C32 H45 Br1 N6 O7

RESIDUE   TIZ     29
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  C1M  H1'
CONECT      C1M    3 C1'  N1H  S1J
CONECT      N1H    2 C1M  C1L
CONECT      S1J    2 C1M  C1F
CONECT      C1F    3 S1J  C1L  H1F
CONECT      C1L    3 N1H  C1F  C1K
CONECT      C1K    3 C1L  O1B  N1A
CONECT      O1B    1 C1K
CONECT      N1A    3 C1K H1A1 H1A2
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H1'    1 C1'
CONECT      H1F    1 C1F
CONECT     H1A1    1 N1A
CONECT     H1A2    1 N1A
END   
HET    TIZ             29
HETSYN     TIZ TIAZOFURIN
HETNAM     TIZ (1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO
HETNAM   2 TIZ -D-RIBITOL
FORMUL      TIZ    C9 H12 N2 O5 S1

RESIDUE   TK4     33
CONECT      C1     3 C2   C9   S1
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  S5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      S1     4 C1   O11  O12  O13
CONECT      O11    2 S1  HXT1
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      N2     3 C2   C21  HN2
CONECT      C21    3 N2   O2   C22
CONECT      O2     1 C21
CONECT      C22    4 C21 H221 H222 H223
CONECT      S5     4 C5   O51  O52  O53
CONECT      O51    2 S5  HXT2
CONECT      O52    1 S5
CONECT      O53    1 S5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HXT1    1 O11
CONECT      HN2    1 N2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     HXT2    1 O51
END   
HET    TK4             33
HETNAM     TK4 2-ACETYLAMINO-NAPTHALENE-1,5-DISULFONIC ACID
FORMUL      TK4    C12 H11 N1 O7 S2

RESIDUE   TKL     44
CONECT      O      2 C    HO
CONECT      C      4 O    CA   H1   H2
CONECT      CA     4 C    CB   NT1  HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      NT1    3 CA   NT2  CT5
CONECT      NT2    2 NT1  NT3
CONECT      NT3    2 NT2  CT4
CONECT      CT4    3 NT3  CT5  CT6
CONECT      CT5    3 NT1  CT4  HT5
CONECT      CT6    4 CT4  N    CI   HT6
CONECT      N      3 CT6  HN1  HN2
CONECT      CI     4 CT6  CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     2 CK   NZ
CONECT      NZ     3 CL  HNZ1 HNZ2
CONECT      HO     1 O
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HT5    1 CT5
CONECT      HT6    1 CT6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
END   
HET    TKL             44
HETNAM     TKL (S)-2-(4-((S)-1,5-DIAMINOPENTYL)-1H-1,2,3-TRIAZOL-1-YL)
HETNAM   2 TKL -4-METHYLPENTANOIC ACID
FORMUL      TKL    C12 H25 Cl1 N5 O1

RESIDUE    TL      1
END   
HET    TL               1
HETNAM     TL  THALLIUM (I) ION
FORMUL      TL     Tl1 1+

RESIDUE   TL1     50
CONECT      N1     2 C1   HN1
CONECT      C1     3 N1   N2   C2
CONECT      N2     3 C1  HN21 HN22
CONECT      C2     3 C1   C3   C20
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O1   C20
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   C8   C19  H7
CONECT      C8     4 C7   O2   H81  H82
CONECT      O2     2 C8   C9
CONECT      C9     4 O2   C10  C19  H9
CONECT      C10    4 C9   O3   C18  H10
CONECT      O3     2 C10  C11
CONECT      C11    3 O3   C12  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  N3   N4
CONECT      N3     2 C16  HN3
CONECT      N4     3 C16 HN41 HN42
CONECT      C17    3 C11  C15  H17
CONECT      C18    4 C10  O4  H181 H182
CONECT      O4     2 C18  C19
CONECT      C19    4 C7   C9   O4   H19
CONECT      C20    3 C2   C6   H20
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    TL1             50
HETSYN     TL1 2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-S
HETSYN   2 TL1 ORBITOL
HETNAM     TL1 2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHY
HETNAM   2 TL1 DRO-D-GLUCITOL
FORMUL      TL1    C20 H22 N4 O4

RESIDUE   TL2     50
CONECT      N      2 C1   HN
CONECT      C1     3 N    C2   N27
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   H4
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C4   C6   O8
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  C11  H9
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C11    4 C9   C12  O15  H11
CONECT      C12    4 O11  C11  C13  H12
CONECT      C13    4 C12  O14  C17  H13
CONECT      O14    2 C13  C18
CONECT      O15    2 C11  C17
CONECT      C16    3 C18  C24  H16
CONECT      C17    4 C13  O15 H171 H172
CONECT      C18    3 O14  C16  C20
CONECT      C20    3 C18  C26  H20
CONECT      C21    3 N22  N23  C26
CONECT      N22    2 C21  H22
CONECT      N23    3 C21 H231 H232
CONECT      C24    3 C16  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C20  C21  C25
CONECT      N27    3 C1  H271 H272
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H22    1 N22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 N27
CONECT     H272    1 N27
END   
HET    TL2             50
HETSYN     TL2 2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-
HETSYN   2 TL2 DIANHYDRO-D-SORBITOL
HETNAM     TL2 2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3-[AMINO(IMINO)
HETNAM   2 TL2 METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL
FORMUL      TL2    C20 H22 N4 O4

RESIDUE   TL3     50
CONECT      N1     2 C1   HN1
CONECT      C1     3 N1   N2   C2
CONECT      N2     3 C1  HN21 HN22
CONECT      C2     3 C1   C3   C20
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O1   C19
CONECT      O1     2 C5   C6
CONECT      C6     4 O1   C7   C18  H6
CONECT      C7     4 C6   O2   H71  H72
CONECT      O2     2 C7   C8
CONECT      C8     4 O2   C9   C18  H8
CONECT      C9     4 C8   O3   C17  H9
CONECT      O3     2 C9   C10
CONECT      C10    3 O3   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  N3   N4
CONECT      N3     2 C14  HN3
CONECT      N4     3 C14 HN41 HN42
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C10  C15  H16
CONECT      C17    4 C9   O4  H171 H172
CONECT      O4     2 C17  C18
CONECT      C18    4 C6   C8   O4   H18
CONECT      C19    3 C5   C20  H19
CONECT      C20    3 C2   C19  H20
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    TL3             50
HETSYN     TL3 2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-
HETSYN   2 TL3 SORBITOL
HETNAM     TL3 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHY
HETNAM   2 TL3 DRO-D-GLUCITOL
FORMUL      TL3    C20 H22 N4 O4

RESIDUE   TL4     50
CONECT      C4     3 C5   C28  C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C27
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  C26  H9
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13  C26  H12
CONECT      C13    4 C12  O14  C24  H13
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  C16  C23
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  N21  N22
CONECT      N21    2 C20  H21
CONECT      N22    3 C20 H221 H222
CONECT      C23    3 C15  C19  H23
CONECT      C24    4 C13  O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 C9   C12  O25  H26
CONECT      C27    3 C7   C28  H27
CONECT      C28    3 C4   C27  H28
CONECT      N1     2 C2   HN1
CONECT      C2     3 C4   N1   N3
CONECT      N3     3 C2  HN31 HN32
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    TL4             50
HETSYN     TL4 2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6-
HETSYN   2 TL4 DIANHYDRO-D-SORBITOL
HETNAM     TL4 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-[AMINO(IMINO)
HETNAM   2 TL4 METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL
FORMUL      TL4    C20 H22 N4 O4

RESIDUE   TL5     31
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   S1
CONECT      C2     3 C1   C9   C3
CONECT      C9     4 C2   H91  H92  H93
CONECT      S1     2 C1   C4
CONECT      C4     4 S1   C3   C10  C5
CONECT      C3     3 C2   C4   O2
CONECT      O2     2 C3   HO2
CONECT      C10    4 C4  H101 H102 H103
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C11  C7
CONECT      C11    4 C6  H111 H112 H113
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C12    4 C8  H121 H122 H123
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO2    1 O2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H5     1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    TL5             31
HETNAM     TL5 (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,
HETNAM   2 TL5 3-DIENYL]THIOPHEN-2(5H)-ONE
FORMUL      TL5    C12 H16 O2 S1

RESIDUE   TL6     25
CONECT      O1     1 C1
CONECT      C1     3 O1   S1   C2
CONECT      S1     2 C1   C4
CONECT      C4     4 S1   C10  C3   C5
CONECT      C10    4 C4  H101 H102 H103
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   HO2
CONECT      C2     3 C1   C3   C9
CONECT      C9     4 C2   H91  H92  H93
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   H81  H82
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO2    1 O2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    TL6             25
HETNAM     TL6 (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHI
HETNAM   2 TL6 OPHEN-2(5H)-ONE
FORMUL      TL6    C10 H12 O2 S1

RESIDUE   TLA     16
CONECT      O1     1 C1
CONECT      O11    2 C1   H11
CONECT      C1     3 O1   O11  C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     3 C3   O4   O41
CONECT      O4     1 C4
CONECT      O41    2 C4   H41
CONECT      H11    1 O11
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H41    1 O41
END   
HET    TLA             16
HETNAM     TLA L(+)-TARTARIC ACID
FORMUL      TLA    C4 H6 O6

RESIDUE   TLB     38
CONECT      O2P    1 P
CONECT      P      4 O2P  O1P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  C9'
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  C9'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HB
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H6  H5M1 H5M2
CONECT      C6     3 N1   C5   HA
CONECT      C9'    4 C3'  O2' H9'1 H9'2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H3     1 C4'
CONECT      H3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      HB     1 N3
CONECT      H6     1 C5M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT      HA     1 C6
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
END   
HET    TLB             38
HETNAM     TLB 2'-O,3'-C-METHYLENE-ARABINOFURANOSYL-THYMINE-5'-MONOPHO
HETNAM   2 TLB SPHATE
FORMUL      TLB    C11 H15 N2 O9 P1

RESIDUE   TLC     41
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2L  C3'  H2'
CONECT      O2L    2 C2'  C2L
CONECT      C3L    4 C2L  C3' H3L1 H3L2
CONECT      C2L    4 O2L  C3L H2L1 H2L2
CONECT      C3'    4 C4'  C2'  C3L  O3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     H3L1    1 C3L
CONECT     H3L2    1 C3L
CONECT     H2L1    1 C2L
CONECT     H2L2    1 C2L
CONECT     HO3'    1 O3'
END   
HET    TLC             41
HETSYN     TLC [3.3.0]BICYCLO-ARABINO-THYMINE-5'-PHOSPHATE
HETNAM     TLC 2-O,3-ETHDIYL-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE
FORMUL      TLC    C12 H17 N2 O9 P1

RESIDUE   TLM     28
CONECT      S1     2 C1   C4
CONECT      C1     3 S1   C2   O1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   O2
CONECT      C4     4 S1   C3   C5   C10
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   H81  H82
CONECT      O1     1 C1
CONECT      C9     4 C2   H91  H92  H93
CONECT      O2     2 C3   HO2
CONECT      C10    4 C4  H101 H102 H103
CONECT      C11    4 C6  H111 H112 H113
CONECT      H51    1 C5
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO2    1 O2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    TLM             28
HETSYN     TLM 4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H-
HETSYN   2 TLM THIOPHEN-2-ONE
HETNAM     TLM THIOLACTOMYCIN
FORMUL      TLM    C11 H14 O2 S1

RESIDUE   TLN     38
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  C6'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2'  C6'
CONECT      O3'    2 C3' HO3'
CONECT      C6'    4 C4'  O2' H6'1 H6'2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H3     1 N3
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO3'    1 O3'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
END   
HET    TLN             38
HETNAM     TLN [(1R,3R,4R,7S)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYC
HETNAM   2 TLN LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      TLN    C11 H15 N2 O9 P1

RESIDUE   TLP     42
CONECT      N1     3 C1   C9   H1
CONECT      C1     4 N1   C2   C4   H2
CONECT      C2     4 C1   O1   C3   H3
CONECT      O1     2 C2   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C4     3 C1   O2   O3
CONECT      O2     2 C4   H8
CONECT      O3     1 C4
CONECT      N2     2 C5   C11
CONECT      C5     3 N2   C6   C7
CONECT      C6     4 C5   H9   H10  H11
CONECT      C7     3 C5   O4   C8
CONECT      O4     2 C7   H12
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 N1   C8   H13  H14
CONECT      C10    3 C8   C11  C12
CONECT      C11    3 N2   C10  H15
CONECT      C12    4 C10  O5   H16  H17
CONECT      O5     2 C12  P1
CONECT      P1     4 O5   O6   O7   O8
CONECT      O6     2 P1   H18
CONECT      O7     2 P1   H19
CONECT      O8     1 P1
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 O1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 O2
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 O4
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
xxCONECT      H18    1 O6
xxCONECT      H19    1 O7
END   
HET    TLP             42
HETSYN     TLP N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE
HETNAM     TLP 3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-P
HETNAM   2 TLP YRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID
FORMUL      TLP    C12 H19 N2 O8 P1

RESIDUE   TLX     43
CONECT      N1     3 C2   C9   C1'
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   C9
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 N1   N5   C8   H9
CONECT      C1'    4 N1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3'  N'   H2'
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5'  CM'  H4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      CM'    4 C4' HM'1 HM'2 HM'3
CONECT      N'     3 C2' HN'1 HN'2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT     HN'1    1 N'
CONECT     HN'2    1 N'
END   
HET    TLX             43
HETNAM     TLX N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYR
HETNAM   2 TLX IMIDINE
FORMUL      TLX    C13 H27 N3

RESIDUE   TM5    108
CONECT      C11    4 S11  C21  O51  H11
CONECT      S11    2 C11 HS11
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21 HO21
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  C12
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61 HO61
CONECT      C12    4 O41  C22  O52  H12
CONECT      C22    4 C12  O22  C32  H22
CONECT      O22    2 C22 HO22
CONECT      C32    4 C22  O32  C42  H32
CONECT      O32    2 C32 HO32
CONECT      C42    4 C32  C52  S13  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C12  C52
CONECT      C62    4 C52  O62 H621 H622
CONECT      O62    2 C62 HO62
CONECT      C13    4 S13  C23  O53  H13
CONECT      S13    2 C42  C13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 HO23
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33 HO33
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C43  C14
CONECT      C53    4 C43  O53  C63  H53
CONECT      O53    2 C13  C53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O63    2 C63 HO63
CONECT      C14    4 O43  C24  O54  H14
CONECT      C24    4 C14  O24  C34  H24
CONECT      O24    2 C24 HO24
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34 HO34
CONECT      C44    4 C34  C54  S15  H44
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  O64 H641 H642
CONECT      O64    2 C64 HO64
CONECT      C15    4 S15  C25  O55  H15
CONECT      S15    2 C44  C15
CONECT      C25    4 C15  O25  C35  H25
CONECT      O25    2 C25 HO25
CONECT      C35    4 C25  O35  C45  H35
CONECT      O35    2 C35 HO35
CONECT      C45    4 C35  O45  C55  H45
CONECT      O45    2 C45 HO45
CONECT      C55    4 C45  O55  C65  H55
CONECT      O55    2 C15  C55
CONECT      C65    4 C55  O65 H651 H652
CONECT      O65    2 C65 HO65
CONECT      H11    1 C11
CONECT     HS11    1 S11
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     HO62    1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H43    1 C43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     HO63    1 O63
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     HO24    1 O24
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H44    1 C44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     HO64    1 O64
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT     HO25    1 O25
CONECT      H35    1 C35
CONECT     HO35    1 O35
CONECT      H45    1 C45
CONECT     HO45    1 O45
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     HO65    1 O65
END   
HET    TM5            108
HETNAM     TM5 THIO-MALTOPENTAOSE
FORMUL      TM5    C30 H52 O23 S3

RESIDUE   TM6    129
CONECT      O41    2 C12 HO41
CONECT      C12    4 O41  C22  O52  H12
CONECT      C22    4 C12  O22  C32  H22
CONECT      O22    2 C22 HO22
CONECT      C32    4 C22  O32  C42  H32
CONECT      O32    2 C32 HO32
CONECT      C42    4 C32  C52  S13  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C12  C52
CONECT      C62    4 C52  O62 H621 H622
CONECT      O62    2 C62 HO62
CONECT      C13    4 S13  C23  O53  H13
CONECT      S13    2 C42  C13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 HO23
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33 HO33
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C43  C14
CONECT      C53    4 C43  O53  C63  H53
CONECT      O53    2 C13  C53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O63    2 C63 HO63
CONECT      C14    4 O43  C24  O54  H14
CONECT      C24    4 C14  O24  C34  H24
CONECT      O24    2 C24 HO24
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34 HO34
CONECT      C44    4 C34  C54  S15  H44
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  O64 H641 H642
CONECT      O64    2 C64 HO64
CONECT      C15    4 S15  C25  O55  H15
CONECT      S15    2 C44  C15
CONECT      C25    4 C15  O25  C35  H25
CONECT      O25    2 C25 HO25
CONECT      C35    4 C25  O35  C45  H35
CONECT      O35    2 C35 HO35
CONECT      C45    4 C35  O45  C55  H45
CONECT      O45    2 C45  C16
CONECT      C55    4 C45  O55  C65  H55
CONECT      O55    2 C15  C55
CONECT      C65    4 C55  O65 H651 H652
CONECT      O65    2 C65 HO65
CONECT      C16    4 O45  C26  O56  H16
CONECT      C26    4 C16  O26  C36  H26
CONECT      O26    2 C26 HO26
CONECT      C36    4 C26  O36  C46  H36
CONECT      O36    2 C36 HO36
CONECT      C46    4 C36  C56  S17  H46
CONECT      C56    4 C46  O56  C66  H56
CONECT      O56    2 C16  C56
CONECT      C66    4 C56  O66 H661 H662
CONECT      O66    2 C66 HO66
CONECT      C17    4 S17  C27  O57  H17
CONECT      S17    2 C46  C17
CONECT      C27    4 C17  O27  C37  H27
CONECT      O27    2 C27 HO27
CONECT      C37    4 C27  O37  C47  H37
CONECT      O37    2 C37 HO37
CONECT      C47    4 C37  O47  C57  H47
CONECT      O47    2 C47 HO47
CONECT      C57    4 C47  O57  C67  H57
CONECT      O57    2 C17  C57
CONECT      C67    4 C57  O67 H671 H672
CONECT      O67    2 C67 HO67
CONECT     HO41    1 O41
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     HO62    1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H43    1 C43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     HO63    1 O63
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     HO24    1 O24
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H44    1 C44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     HO64    1 O64
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT     HO25    1 O25
CONECT      H35    1 C35
CONECT     HO35    1 O35
CONECT      H45    1 C45
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     HO65    1 O65
CONECT      H16    1 C16
CONECT      H26    1 C26
CONECT     HO26    1 O26
CONECT      H36    1 C36
CONECT     HO36    1 O36
CONECT      H46    1 C46
CONECT      H56    1 C56
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     HO66    1 O66
CONECT      H17    1 C17
CONECT      H27    1 C27
CONECT     HO27    1 O27
CONECT      H37    1 C37
CONECT     HO37    1 O37
CONECT      H47    1 C47
CONECT     HO47    1 O47
CONECT      H57    1 C57
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     HO67    1 O67
END   
HET    TM6            129
HETNAM     TM6 THIO-MALTOHEXAOSE
FORMUL      TM6    C36 H62 O28 S3

RESIDUE   TMA     17
CONECT      N1     4 C1   C2   C3   C4
CONECT      C1     4 N1   H11  H12  H13
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     4 N1   H31  H32  H33
CONECT      C4     4 N1   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    TMA             17
HETNAM     TMA TETRAMETHYLAMMONIUM ION
FORMUL      TMA    C4 H12 N1 1+

RESIDUE   TMB     36
CONECT      N      3 CT   CN   CA
CONECT      CT     4 N   HCT1 HCT2 HCT3
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB   CD1  CD2  HG2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2  CE  HD21 HD22
CONECT      CE     3 CD2  CZ   HE
CONECT      CZ     3 CE   CH   HZ
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT     HCT1    1 CT
CONECT     HCT2    1 CT
CONECT     HCT3    1 CT
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT      HG2    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HE     1 CE
CONECT      HZ     1 CZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
END   
HET    TMB             36
HETNAM     TMB N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
FORMUL      TMB    C11 H21 N1 O3

RESIDUE   TMC     34
CONECT      O16    2 C12  H16
CONECT      O18    2 C10  H18
CONECT      O9     1 C11
CONECT      O7     1 C6
CONECT      N8     3 C17  C11  C2
CONECT      N5     3 C11  C6   H5
CONECT      C1     4 C10  C13  C15  C12
CONECT      C10    4 O18  C1   C14  H10
CONECT      C14    4 C10  C17 H142 H141
CONECT      C17    4 N8   C14  C13  H17
CONECT      C13    4 C1   C17  C15  H13
CONECT      C15    4 C1   C13 H152 H151
CONECT      C12    4 O16  C1  H122 H121
CONECT      C11    3 O9   N8   N5
CONECT      C6     3 O7   N5   C4
CONECT      C4     3 C6   C2   C3
CONECT      C2     3 N8   C4   H2
CONECT      C3     4 C4   H33  H32  H31
CONECT      H16    1 O16
CONECT      H18    1 O18
CONECT      H5     1 N5
CONECT      H10    1 C10
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H2     1 C2
CONECT      H33    1 C3
CONECT      H32    1 C3
CONECT      H31    1 C3
END   
HET    TMC             34
HETSYN     TMC (N)-METHANOCARBA-THYMIDINE
HETNAM     TMC 1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5
HETNAM   2 TMC -METHYLPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      TMC    C12 H16 N2 O4

RESIDUE   TMD     35
CONECT      N      3 CN   CA   H
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG2  CG1  HB
CONECT      CD1    4 CE   CG1 HD13 HD12
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      CE     4 CD1  CZ   HE2  HE3
CONECT      CZ     4 CE   CH   HZ2  HZ3
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT      OG2    2 CB   HG2
CONECT      CG1    4 CB   CD1  CD2  HG1
CONECT      H      1 N
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT     HD13    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HG2    1 OG2
CONECT      HG1    1 CG1
END   
HET    TMD             35
HETNAM     TMD (6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE
FORMUL      TMD    C10 H21 N1 O3

RESIDUE   TME     11
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    TME             11
HETNAM     TME PROPANE
FORMUL      TME    C3 H8

RESIDUE   TMF     54
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   CP1
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  CP1
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CP1    4 N5   N10 HCP1 HCP2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT     HCP1    1 CP1
CONECT     HCP2    1 CP1
END   
HET    TMF             54
HETNAM     TMF 5,10-METHYLENE-6-HYDROFOLIC ACID
FORMUL      TMF    C20 H21 N7 O6

RESIDUE   TMG     21
CONECT      C2     3 N7   C6   C1
CONECT      N7     2 C2   C9
CONECT      C9     3 N7   C10  N8
CONECT      C10    3 C9   C14  N11
CONECT      C14    3 C10  S13  H14
CONECT      S13    2 C14  C12
CONECT      C12    3 S13  N11  H12
CONECT      N11    2 C10  C12
CONECT      N8     3 C9   C6   HN8
CONECT      C6     3 C2   N8   C5
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C1   H3
CONECT      C1     3 C2   C3   H1
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      HN8    1 N8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    TMG             21
HETNAM     TMG 2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE
FORMUL      TMG    C10 H7 N3 S1

RESIDUE   TMH     26
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   C10
CONECT      C1     4 C2   C6   C7   H1
CONECT      C6     4 C1   C5   H61  H62
CONECT      C5     4 C6   C4   C7   H5
CONECT      C4     4 C3   C5   H41  H42
CONECT      C7     4 C1   C5   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C2  H101 H102 H103
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    TMH             26
HETNAM     TMH (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE
FORMUL      TMH    C10 H16

RESIDUE   TMI     42
CONECT      CBB    3 CBC  CBA  HBB
CONECT      CBC    3 CBB  CBD  HBC
CONECT      CBD    3 CBC  CBE  HBD
CONECT      CBE    3 CBD  CBF  HBE
CONECT      CBF    3 CBE  CBA  HBF
CONECT      CBA    3 CBB  CBF  CAA
CONECT      CAA    4 CBA  NAB  CCA  HAA
CONECT      NAB    3 CAA  CAF  CAC
CONECT      CAF    3 NAB  CAE  HAF
CONECT      CAE    3 CAF  NAD  HAE
CONECT      NAD    2 CAE  CAC
CONECT      CAC    3 NAB  NAD  HAC
CONECT      CCA    3 CAA  CCB  CCF
CONECT      CCB    3 CCA  CCC  HCB
CONECT      CCC    3 CCB  CCD  HCC
CONECT      CCF    3 CCA  CCE  HCF
CONECT      CCE    3 CCF  CCD  HCE
CONECT      CCD    3 CCC  CCE  CDA
CONECT      CDA    3 CCD  CDB  CDF
CONECT      CDB    3 CDA  CDC  HDB
CONECT      CDC    3 CDB  CDD  HDC
CONECT      CDD    3 CDC  CDE  HDD
CONECT      CDE    3 CDD  CDF  HDE
CONECT      CDF    3 CDA  CDE  HDF
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HCB    1 CCB
CONECT      HCC    1 CCC
CONECT      HCF    1 CCF
CONECT      HCE    1 CCE
CONECT      HDB    1 CDB
CONECT      HDC    1 CDC
CONECT      HDD    1 CDD
CONECT      HDE    1 CDE
CONECT      HDF    1 CDF
END   
HET    TMI             42
HETSYN     TMI BIFONAZOLE
HETNAM     TMI 1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE
FORMUL      TMI    C22 H18 N2

RESIDUE   TML     12
CONECT      CM1    3HM11 HM12 HM13
CONECT      CM2    3HM21 HM22 HM23
CONECT      CM3    3HM31 HM32 HM33
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    TML             12
HETNAM     TML METHYL PART OF N-TRIMETHYLLYSINE
FORMUL      TML    C3 H9

RESIDUE   TMM     21
CONECT      C1     3 C2   C6   C1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C3A
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 C1   C5   H6
CONECT      C1A    3 C1   O1A  O2A
CONECT      C3A    3 C3   O3A  O4A
CONECT      C5A    3 C5   O5A  O6A
CONECT      O1A    1 C1A
CONECT      O2A    2 C1A  HO2
CONECT      O3A    1 C3A
CONECT      O4A    2 C3A  HO4
CONECT      O5A    1 C5A
CONECT      O6A    2 C5A  HO6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
xxCONECT      HO2    1 O2A
xxCONECT      HO4    1 O4A
xxCONECT      HO6    1 O6A
END   
HET    TMM             21
HETNAM     TMM 1,3,5-BENZENETRICARBOXYLIC ACID
FORMUL      TMM    C9 H6 O6

RESIDUE   TMN     19
CONECT      C      4 C1   C2   C3   N
CONECT      C1     4 C    O1   H11  H12
CONECT      C2     4 C    O2   H21  H22
CONECT      C3     4 C    O3   H31  H32
CONECT      N      3 C    HN1  HN2
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    TMN             19
HETNAM     TMN TRIS(HYDROXYMETHYL)AMINOMETHANE
FORMUL      TMN    C4 H11 N1 O3

RESIDUE   TMP     36
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5M
CONECT      H52    1 C5M
CONECT      H53    1 C5M
CONECT      H6     1 C6
END   
HET    TMP             36
HETNAM     TMP THYMIDINE-5'-PHOSPHATE
FORMUL      TMP    C10 H15 N2 O8 P1

RESIDUE   TMQ     51
CONECT      N1     3 C2   C3A  HN
CONECT      C2     3 N1   N3   N24
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C4A  N25
CONECT      C3A    3 N1   C4A  C8
CONECT      C4A    3 C4   C3A  C5
CONECT      C5     3 C4A  C6   C17
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3A  C7   H8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C11  HN1
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O18
CONECT      C14    3 C13  C15  O19
CONECT      C15    3 C14  C16  O20
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C5  H171 H172 H173
CONECT      O18    2 C13  C21
CONECT      O19    2 C14  C22
CONECT      O20    2 C15  C23
CONECT      C21    4 O18 H211 H212 H213
CONECT      C22    4 O19 H221 H222 H223
CONECT      C23    4 O20 H231 H232 H233
CONECT      N24    3 C2  HN21 HN22
CONECT      N25    3 C4  HN51 HN52
CONECT      HN     1 N1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HN21    1 N24
CONECT     HN22    1 N24
CONECT     HN51    1 N25
CONECT     HN52    1 N25
END   
HET    TMQ             51
HETNAM     TMQ TRIMETREXATE
FORMUL      TMQ    C19 H24 N5 O3 1+

RESIDUE   TMR     25
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 S4   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      S4     2 C4   C7
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
CONECT      HO3    1 O3
END   
HET    TMR             25
HETNAM     TMR 2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE
FORMUL      TMR    C7 H14 O3 S1

RESIDUE   TMS     52
CONECT      C1     3 C2   C3   HE2
CONECT      O20    2 C20  C11
CONECT      C20    4 O20  HGA  HGB  HGC
CONECT      O21    2 C21  C14
CONECT      C21    4 O21  H1A  H1B  H1C
CONECT      O22    2 C22  C12
CONECT      C22    4 O22  HFA  HFB  HFC
CONECT      C2     3 C1   C4   HE3
CONECT      C3     3 C1   C5   C6
CONECT      C4     3 C2   C7   C8
CONECT      C5     3 C3   C9   HC4
CONECT      C6     3 C3   C10  HC5
CONECT      C7     3 C4   C11  HB6
CONECT      C8     3 C4   C12  HB7
CONECT      C9     3 C5   C13  HD8
CONECT      C10    3 C6   C13  HD9
CONECT      C11    3 O20  C7   C14
CONECT      C12    3 O22  C8   C14
CONECT      C13    3 C9   C10  C15
CONECT      C14    3 O21  C11  C12
CONECT      C15    3 C13  N1   O1
CONECT      N1     3 C15  C16  H1
CONECT      C16    4 N1   C17  HJB  HJA
CONECT      O1     1 C15
CONECT      C17    4 C16  C18  HKA  HKB
CONECT      C18    4 C17  O2   HLB  HLA
CONECT      O2     2 C18  HO2
CONECT      HE2    1 C1
CONECT      HGA    1 C20
CONECT      HGB    1 C20
CONECT      HGC    1 C20
CONECT      H1A    1 C21
CONECT      H1B    1 C21
CONECT      H1C    1 C21
CONECT      HFA    1 C22
CONECT      HFB    1 C22
CONECT      HFC    1 C22
CONECT      HE3    1 C2
CONECT      HC4    1 C5
CONECT      HC5    1 C6
CONECT      HB6    1 C7
CONECT      HB7    1 C8
CONECT      HD8    1 C9
CONECT      HD9    1 C10
CONECT      H1     1 N1
CONECT      HJB    1 C16
CONECT      HJA    1 C16
CONECT      HKA    1 C17
CONECT      HKB    1 C17
CONECT      HLB    1 C18
CONECT      HLA    1 C18
CONECT      HO2    1 O2
END   
HET    TMS             52
HETNAM     TMS N-PROPYL-4-[(E)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-BENZ
HETNAM   2 TMS AMIDE
FORMUL      TMS    C21 H25 N1 O5

RESIDUE   TMT     18
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   C6
CONECT      N3     3 C2   C4   C7
CONECT      C4     3 N3   C5   C8
CONECT      C5     3 S1   C4   H5
CONECT      C6     4 C2   H61  H62  H63
CONECT      C7     4 N3   H71  H72  H73
CONECT      C8     4 C4   H81  H82  H83
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    TMT             18
HETNAM     TMT 2,3,4-TRIMETHYL-1,3-THIAZOLE
FORMUL      TMT    C6 H10 N1 S1 1+

RESIDUE   TMU     33
CONECT      C1     3 S2   N3   N4
CONECT      S2     2 C1   C5
CONECT      N3     2 C1   C6
CONECT      N4     3 C1   C7   HN4
CONECT      C5     3 S2   C6   N8
CONECT      C6     3 N3   C5   H6
CONECT      C7     3 N4   N9   O10
CONECT      N8     3 C5   O11  O12
CONECT      N9     3 C7   C13  HN9
CONECT      O10    1 C7
CONECT      O11    1 N8
CONECT      O12    1 N8
CONECT      C13    4 N9   C14 H131 H132
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C17  H15
CONECT      C16    3 C14  C18  H16
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C17  C18  O20
CONECT      O20    2 C19  C21
CONECT      C21    4 O20 H211 H212 H213
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    TMU             33
HETNAM     TMU N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA
FORMUL      TMU    C12 H12 N4 O4 S1

RESIDUE   TMZ     18
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   H2
CONECT      N3     3 C2   C4   C6
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 S1   C4   C8
CONECT      C6     4 N3   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C5   H81  H82  H83
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    TMZ             18
HETNAM     TMZ 3,4,5-TRIMETHYL-1,3-THIAZOLE
FORMUL      TMZ    C6 H10 N1 S1 1+

RESIDUE   TN1     23
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   HG
CONECT      C4     3 C3   C5   HF
CONECT      C5     3 C4   C6   HE
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   HD1  HD2
CONECT      C8     4 C7   C9   HC1  HC2
CONECT      C9     4 C8   C10  HB1  HB2
CONECT      C10    4 C1   C9   HA1  HA2
CONECT      O11    2 C2   HH
CONECT      HG     1 C3
CONECT      HF     1 C4
CONECT      HE     1 C5
CONECT      HD1    1 C7
CONECT      HD2    1 C7
CONECT      HC1    1 C8
CONECT      HC2    1 C8
CONECT      HB1    1 C9
CONECT      HB2    1 C9
CONECT      HA1    1 C10
CONECT      HA2    1 C10
CONECT      HH     1 O11
END   
HET    TN1             23
HETNAM     TN1 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL
FORMUL      TN1    C10 H12 O1

RESIDUE   TN2     26
CONECT      O19    1 N17
CONECT      N17    3 O19  O18  C14
CONECT      O18    1 N17
CONECT      C14    3 N17  C13  C15
CONECT      C13    3 C14  C11  H13
CONECT      C11    3 C13 CL12  C10
CONECT     CL12    1 C11
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C10  H16
CONECT      C10    3 C11  C16  O9
CONECT      O9     2 C10  C6
CONECT      C6     3 O9   C4   C7
CONECT      C4     3 C6   O5   C3
CONECT      O5     2 C4   HO5
CONECT      C3     3 C4   C2   H3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C2   H8
CONECT      C2     3 C3   C8  CL20
CONECT     CL20    1 C2
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO5    1 O5
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    TN2             26
HETNAM     TN2 5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL
FORMUL      TN2    C12 H7 Cl2 N1 O4

RESIDUE   TN3     31
CONECT     CL21    1 C14
CONECT      C14    3CL21  C13  C7
CONECT      C13    3 C14  C10  H13
CONECT      C10    3 C13  C11  C9
CONECT      C11    3 C10  O13  N20
CONECT      O13    1 C11
CONECT      N20    3 C11  C12  H20
CONECT      C12    4 N20 H121 H122 H123
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C14  C8   O9
CONECT      O9     2 C7   C5
CONECT      C5     3 O9   C6   C4
CONECT      C6     3 C5   O8   C1
CONECT      O8     2 C6   HO8
CONECT      C1     3 C6   C2   H1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3  CL12
CONECT     CL12    1 C2
CONECT      H13    1 C13
CONECT      H20    1 N20
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    TN3             31
HETNAM     TN3 3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)-N-METHYLBENZAMID
HETNAM   2 TN3 E
FORMUL      TN3    C14 H11 Cl2 N1 O3

RESIDUE   TN4     55
CONECT      N42    3 C41  C43  H42
CONECT      C41    3 N42  O4A  O41
CONECT      O4A    1 C41
CONECT      O41    2 C41  C4
CONECT      C4     4 O41  C5   C3   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C1   H61  H62
CONECT      C1     4 C6   O11  C11  C2
CONECT      O11    2 C1   C11
CONECT      C11    4 C1   O11 H111 H112
CONECT      C2     4 C1   C3   C21  H2
CONECT      C3     4 C4   C2   O31  H3
CONECT      O31    2 C3   C31
CONECT      C31    4 O31 H311 H312 H313
CONECT      C21    4 C2   O2A  C22  C2A
CONECT      O2A    2 C21  C22
CONECT      C22    4 C21  O2A  C23  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C2B  C2C
CONECT      C2B    4 C25 H2B1 H2B2 H2B3
CONECT      C2C    4 C25 H2C1 H2C2 H2C3
CONECT      C2A    4 C21 H2A1 H2A2 H2A3
CONECT      C43    3 N42  O4B  C44
CONECT      O4B    1 C43
CONECT      C44    4 C43  CL4 H441 H442
CONECT      CL4    1 C44
CONECT      H42    1 N42
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2B3    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2C3    1 C2C
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H441    1 C44
CONECT     H442    1 C44
END   
HET    TN4             55
HETSYN     TN4 TNP-470
HETNAM     TN4 (CHLOROACETYL)CARBAMIC ACID (3R,4S,5S,5R)-5-METHOXY-4-[
HETNAM   2 TN4 (2R,3R)-2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL]-1-OXAS
HETNAM   3 TN4 PIRO[2.5]OCT-6-YL ESTER
FORMUL      TN4    C19 H28 Cl1 N1 O6

RESIDUE   TN5     26
CONECT     CL13    1 C12
CONECT      C12    3CL13  C11  C7
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   O1
CONECT      C8     3 C9   O2   C7
CONECT      O2     2 C8   HO2
CONECT      C7     3 C12  C8   H7
CONECT      O1     2 C9   C1
CONECT      C1     3 O1   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N1   C3
CONECT      N1     3 C4  HN11 HN12
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3  CL14
CONECT     CL14    1 C2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HO2    1 O2
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
END   
HET    TN5             26
HETNAM     TN5 2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL
FORMUL      TN5    C12 H9 Cl2 N1 O2

RESIDUE   TNB     30
CONECT      CA     4 C    N    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1
CONECT      C1     3 SG   C2   C6
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      N2     3 C2   O21  O22
CONECT      N4     3 C4   O41  O42
CONECT      N6     3 C6   O61  O62
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      O41    1 N4
CONECT      O42    1 N4
CONECT      O61    1 N6
CONECT      O62    1 N6
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    TNB             30
HETNAM     TNB S-(2,3,6-TRINITROPHENYL)CYSTEINE
FORMUL      TNB    C9 H8 N4 O8 S1

RESIDUE   TNC     49
CONECT      C2     3 C1   C3   C7
CONECT      C1     3 C2   C6   HC1
CONECT      C6     3 C1   C5   HC6
CONECT      C5     3 C6   C4   HC5
CONECT      C4     3 C5   C3   O1
CONECT      C3     3 C2   C4   C10
CONECT      O1     2 C4   HO1
CONECT      C8     3 C7   C9   C11
CONECT      C7     3 C2   C8   HC7
CONECT      C10    3 C3   C9   O2
CONECT      C9     3 C8   C10  C14
CONECT      O2     2 C10  HO2
CONECT      C12    4 C11  C13  C15 HC12
CONECT      C11    4 C8   C12 H111 H112
CONECT      C14    3 C9   C13  O3
CONECT      C13    3 C12  C14  C18
CONECT      O3     2 C14  HO3
CONECT      C15    4 C12  C16  N1  HC15
CONECT      C16    3 C15  C17  O5
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C13  C17  O4
CONECT      O4     2 C18  HO4
CONECT      C19    3 C17  N2   O6
CONECT      O5     1 C16
CONECT      N2     3 C19 HN21 HN22
CONECT      O6     1 C19
CONECT      N1     3 C15  C20  C21
CONECT      C20    4 N1  H201 H202 H203
CONECT      C21    4 N1  H211 H212 H213
CONECT      HC1    1 C1
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HO1    1 O1
CONECT      HC7    1 C7
CONECT      HO2    1 O2
CONECT     HC12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO3    1 O3
CONECT     HC15    1 C15
CONECT      HO4    1 O4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    TNC             49
HETSYN     TNC DEHYDRATED SANCYCLINE
HETNAM     TNC 4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A,5-
HETNAM   2 TNC TETRAHYDRO-NAPHTHACENE-2-CARBOXYLIC ACID AMIDE
FORMUL      TNC    C21 H20 N2 O6

RESIDUE   TND     73
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  N2'  C1'  H2'
CONECT      N2'    3 C2'  C7B HN2'
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  C1   H6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C1     4 N6A  C9   C2   H1
CONECT      C9     3 C1   C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C2     4 C1   C3   H21  H22
CONECT      C10    3 C9   C5   C4
CONECT      C5     3 C6   C10  H5
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C10  C3   H41  H42
CONECT      C7B    3 N2'  O7B  C6B
CONECT      O7B    1 C7B
CONECT      C6B    3 C7B  C5B  C1B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  O2M  C3B
CONECT      O2M    2 C4B  C2M
CONECT      C2M    4 O2M H2M1 H2M2 H2M3
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C1B    3 C6B  C2B  H1B
CONECT      C2B    3 C3B  C1B  O1M
CONECT      O1M    2 C2B  C1M
CONECT      C1M    4 O1M H1M1 H1M2 H1M3
CONECT      O5'    2 C5' HO5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HN2'    1 N2'
CONECT      H1'    1 C1'
CONECT      H8A    1 C8A
CONECT      H6A    1 N6A
CONECT      H2A    1 C2A
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5B    1 C5B
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H3B    1 C3B
CONECT      H1B    1 C1B
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     HO5'    1 O5'
END   
HET    TND             73
HETNAM     TND N-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5-DIMETHOXYBENZAM
HETNAM   2 TND IDO]-2'-DEOXY-ADENOSINE
FORMUL      TND    C29 H32 N6 O6

RESIDUE   TNE     23
CONECT      C1     4 C2   C7   N8   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N8   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C1   C6   H71  H72
CONECT      N8     3 C1   C5   C9
CONECT      C9     4 N8   H91  H92  H93
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    TNE             23
HETSYN     TNE TROPINONE
HETNAM     TNE 8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE
FORMUL      TNE    C8 H13 N1 O1

RESIDUE   TNF     19
CONECT      C1     3 C2   O1   C6
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   O41  O42
CONECT      N2     3 C2   O21  O22
CONECT      O1     2 C1   H1
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      O41    1 N4
CONECT      C6     3 C1   C5   N6
CONECT      C5     3 C4   C6   H5
CONECT      O42    1 N4
CONECT      N6     3 C6   O61  O62
CONECT      O61    1 N6
CONECT      O62    1 N6
CONECT      H3     1 C3
CONECT      H1     1 O1
CONECT      H5     1 C5
END   
HET    TNF             19
HETSYN     TNF 2,4,6-TRINITROPHENOL
HETNAM     TNF PICRIC ACID
FORMUL      TNF    C6 H3 N3 O7

RESIDUE   TNK     51
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N8   C12  C13
CONECT      N8     3 C7   C9   C17
CONECT      C9     3 N8   O9   N10
CONECT      O9     1 C9
CONECT      N10    3 C9   C11  HN1
CONECT      C11    3 N10  O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C7   C11  C14
CONECT      C13    4 C1   C7  H131 H132
CONECT      C14    4 C12  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 N8   O17 H171 H172
CONECT      O17    2 C17  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    TNK             51
HETNAM     TNK 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL
FORMUL      TNK    C22 H24 N2 O3

RESIDUE   TNL     21
CONECT      C1     3 C7   C2   C6
CONECT      C7     4 C1  H7C1 H7C2 H7C3
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   O21  O22
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   O41  O42
CONECT      O41    1 N4
CONECT      O42    1 N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      N6     3 C6   O61  O62
CONECT      O61    1 N6
CONECT      O62    1 N6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    TNL             21
HETSYN     TNL TNT
HETNAM     TNL 2,4,6-TRINITROTOLUENE
FORMUL      TNL    C7 H5 N3 O6

RESIDUE   TNP     38
CONECT      N1     2 C2   C12
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C15
CONECT      C4     3 C3   C13  H4
CONECT      C5     3 C6   C13  C16
CONECT      C6     3 C5   C14  C17
CONECT      C7     3 C8   C14  H7
CONECT      C8     3 C7   C9   C18
CONECT      C9     3 C8   N10  H9
CONECT      N10    3 C9   C11  C19
CONECT      C11    3 N10  C12  C14
CONECT      C12    3 N1   C11  C13
CONECT      C13    3 C4   C5   C12
CONECT      C14    3 C6   C7   C11
CONECT      C15    4 C3  H151 H152 H153
CONECT      C16    4 C5  H161 H162 H163
CONECT      C17    4 C6  H171 H172 H173
CONECT      C18    4 C8  H181 H182 H183
CONECT      C19    4 N10 H191 H192 H193
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    TNP             38
HETNAM     TNP 3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM
FORMUL      TNP    C17 H19 N2 1+

RESIDUE   TNR     41
CONECT      OXT    2 C    HB
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HCA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   O1   HB2  HB3
CONECT      O1     2 CB   C1
CONECT      C1     4 O1   C2   O5   HC1
CONECT      C2     4 C1   N2   C3   HC2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   C8   O7
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT      O7     1 C7
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   HO6
CONECT      HB     1 OXT
CONECT      HCA    1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HN2    1 N2
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO6    1 O6
END   
HET    TNR             41
HETNAM     TNR O-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL)-L-SERI
HETNAM   2 TNR NE
FORMUL      TNR    C11 H20 N2 O8

RESIDUE   TNS     48
CONECT      O22    1 C20
CONECT      C20    3 O22  O21  C19
CONECT      O21    2 C20 HO21
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  N15 H161 H162
CONECT      N15    3 C16  C23  C14
CONECT      C23    4 N15 H231 H232 H233
CONECT      C14    3 N15  C13  C9
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C9     3 C14  C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  C8
CONECT      C8     3 C11  C7   H8
CONECT      C7     3 C8   C3   H7
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   N24
CONECT      C1     3 C2   C6   H1
CONECT      N24    3 C6   O26  O25
CONECT      O26    1 N24
CONECT      O25    1 N24
CONECT     HO21    1 O21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
END   
HET    TNS             48
HETSYN     TNS 5-[{4-[(E)-2-(4-NITROPHENYL)VINYL]PHENYL}(METHYL)AMINO]
HETSYN   2 TNS PENTANOIC ACID
HETNAM     TNS N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANO
HETNAM   2 TNS IC ACID
FORMUL      TNS    C20 H22 N2 O4

RESIDUE   TNT     43
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N1   N2
CONECT      N1     2 C7   HN1
CONECT      N2     3 C7   HN2  HN3
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C4'  N1'  N2'
CONECT      N1'    2 C7' HN'1
CONECT      N2'    3 C7' HN'2 HN'3
CONECT      CA     4 O1   CB   HA1  HA2
CONECT      O1     2 C1   CA
CONECT      CB     4 CA   CA'  HB1  HB2
CONECT      CA'    4 CB   O1' HA'1 HA'2
CONECT      O1'    2 C1'  CA'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N2'
CONECT     HN'3    1 N2'
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
END   
HET    TNT             43
HETNAM     TNT 1,3-BIS(AMIDINOPHENOXY)PROPANE
FORMUL      TNT    C17 H20 N4 O2

RESIDUE   TNV     43
CONECT      PA     4 O1A  O2A  O3A  C9'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H2G
CONECT      O3G    2 PG   H3G
CONECT      C9'    4 PA   O9' H9'1 H9'2
CONECT      O9'    2 C9'  C7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      C7'    4 O9'  C8'  C6'  H7'
CONECT      C6'    4 C7'  N9  H6'1 H6'2
CONECT      N9     3 C6'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H2G    1 O2G
xxCONECT      H3G    1 O3G
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H7'    1 C7'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
END   
HET    TNV             43
HETSYN     TNV TENOFOVIR-DIPHOSPHATE
HETNAM     TNV [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL-TRIPHO
HETNAM   2 TNV SPHATE
FORMUL      TNV    C9 H16 N5 O10 P3

RESIDUE   TOA     26
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      N3     4 C3  HN31 HN32 HN33
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    TOA             26
HETNAM     TOA 3-DEOXY-3-AMINO GLUCOSE
FORMUL      TOA    C6 H14 N1 O5 1+

RESIDUE   TOB     26
CONECT      C1     4 C2   C6   N1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      N1     4 C1  HN11 HN12 HN13
CONECT      N3     4 C3  HN31 HN32 HN33
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    TOB             26
HETNAM     TOB 1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE
FORMUL      TOB    C6 H16 N2 O2 2+

RESIDUE   TOC     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   N6   H61  H62
CONECT      N2     4 C2  HN21 HN22 HN23
CONECT      N6     4 C6  HN61 HN62 HN63
CONECT      O1     2 C1   HO1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN23    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HN63    1 N6
CONECT      HO1    1 O1
CONECT      HO4    1 O4
END   
HET    TOC             27
HETNAM     TOC 2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE
FORMUL      TOC    C6 H16 N2 O3 2+

RESIDUE   TOE     26
CONECT      O2'    1 CA'
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC'  CE' HD'1 HD'2
CONECT      CE'    4 CD'  OF' HE'1 HE'2
CONECT      OF'    2 CE'  CG'
CONECT      CG'    4 OF'  CH' HG'1 HG'2
CONECT      CH'    4 CG'  OI' HH'1 HH'2
CONECT      OI'    2 CH'  CK'
CONECT      CK'    4 OI' HK'1 HK'2 HK'3
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HE'1    1 CE'
CONECT     HE'2    1 CE'
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
CONECT     HH'1    1 CH'
CONECT     HH'2    1 CH'
CONECT     HK'1    1 CK'
CONECT     HK'2    1 CK'
CONECT     HK'3    1 CK'
END   
HET    TOE             26
HETNAM     TOE 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL
FORMUL      TOE    C7 H15 O4 1-

RESIDUE   TOH     22
CONECT      O8     1 C9
CONECT      C9     3 O8   C10  C8
CONECT      C10    3 C9   O11  O10
CONECT      O11    2 C10 HO11
CONECT      O10    1 C10
CONECT      C8     3 C9   C7   H81
CONECT      C7     3 C8   C1   H71
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   O2
CONECT      O2     2 C2   HO2
xxCONECT     HO11    1 O11
CONECT      H81    1 C8
CONECT      H71    1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO2    1 O2
END   
HET    TOH             22
HETNAM     TOH (3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID
FORMUL      TOH    C10 H8 O4

RESIDUE   TOL     38
CONECT      C1     4 F1   F2   F3   C2
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   O1   C5
CONECT      O1     2 C3   C4
CONECT      C4     4 O1   H41  H42  H43
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C2   C7   C11
CONECT      C13    3 C8   S1   N1
CONECT      S1     1 C13
CONECT      N1     3 C13  C14  C15
CONECT      C14    4 N1  H141 H142 H143
CONECT      C15    4 N1   C16 H151 H152
CONECT      C16    3 C15  O2   O3
CONECT      O2     1 C16
CONECT      O3     2 C16  HO3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO3    1 O3
END   
HET    TOL             38
HETNAM     TOL TOLRESTAT
FORMUL      TOL    C16 H14 F3 N1 O3 S1

RESIDUE   TOM     25
CONECT      O8     1 C9
CONECT      C9     3 O8   C10  C8
CONECT      C10    3 C9   O11  O10
CONECT      O11    2 C10 HO11
CONECT      O10    1 C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C1   H7
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   O2
CONECT      O2     2 C2   C11
CONECT      C11    4 O2  H111 H112 H113
xxCONECT     HO11    1 O11
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    TOM             25
HETNAM     TOM 4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID
FORMUL      TOM    C11 H10 O4

RESIDUE   TON     51
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O1   C16
CONECT      O1     2 C15  C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   O3   H41  H42
CONECT      O3     2 C4   HO3
CONECT      C16    3 C15  C17 H162
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  C5
CONECT      C5     4 C18  C8   C7   C6
CONECT      C8     4 C5   H81  H82  H83
CONECT      C7     4 C5   H71  H72  H73
CONECT      C6     4 C5   C9   H61  H62
CONECT      C9     4 C6   C12  C11  C10
CONECT      C12    4 C9  H121 H122 H123
CONECT      C11    4 C9  H111 H112 H113
CONECT      C10    4 C9  H101 H102 H103
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO3    1 O3
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    TON             51
HETNAM     TON 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANO
HETNAM   2 TON L
FORMUL      TON    C18 H30 O3

RESIDUE   TOP     39
CONECT      C1     3 N2   C8   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N5
CONECT      N4     3 C3  HN41 HN42
CONECT      N5     2 C3   C6
CONECT      C6     3 N5   N7   C8
CONECT      N7     3 C6  HN71 HN72
CONECT      C8     3 C1   C6   C9
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  C15
CONECT      O13    2 C12  C14
CONECT      C14    4 O13 H141 H142 H143
CONECT      C15    3 C12  O16  C18
CONECT      O16    2 C15  C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      C18    3 C15  O19  C21
CONECT      O19    2 C18  C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      C21    3 C10  C18  H21
CONECT      H1     1 C1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
END   
HET    TOP             39
HETNAM     TOP TRIMETHOPRIM
FORMUL      TOP    C14 H18 N4 O3

RESIDUE   TOS     18
CONECT      S      3 O1S  O2S  C1
CONECT      O1S    1 S
CONECT      O2S    2 S   HOS2
CONECT      C1     3 S    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      4 C4   H1   H2A  H3A
CONECT     HOS2    1 O2S
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H3A    1 C
END   
HET    TOS             18
HETNAM     TOS P-SULFINOTOLUENE
FORMUL      TOS    C7 H8 O2 S1

RESIDUE   TOT    115
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C11  H4
CONECT      N5     3 C6   C7   C11
CONECT      C6     4 N5   H61  H62  H63
CONECT      C7     3 N5   C8   S9
CONECT      C8     3 C7   C18  H8
CONECT      S9     2 C7   C10
CONECT      C10    3 C1   S9   C11
CONECT      C11    3 C4   N5   C10
CONECT      C12    3 C13  C17  N21
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C8   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    3 C12  C20  C22
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    4 C24  C26  C28  C29
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 C26  C56 H271 H272
CONECT      C28    4 N25 H281 H282 H283
CONECT      C29    4 N25 H291 H292 H293
CONECT      C31    3 C32  C40  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C41  H34
CONECT      N35    3 C36  C37  C41
CONECT      C36    4 N35 H361 H362 H363
CONECT      C37    3 N35  C38  S39
CONECT      C38    3 C37  C48  H38
CONECT      S39    2 C37  C40
CONECT      C40    3 C31  S39  C41
CONECT      C41    3 C34  N35  C40
CONECT      C42    3 C43  C47  N51
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  C48
CONECT      C48    3 C38  C47  C49
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  N51  H50
CONECT      N51    3 C42  C50  C52
CONECT      C52    4 N51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  N55 H541 H542
CONECT      N55    4 C54  C56  C58  C59
CONECT      C56    4 C27  N55 H561 H562
CONECT      C58    4 N55 H581 H582 H583
CONECT      C59    4 N55 H591 H592 H593
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H38    1 C38
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
END   
HET    TOT            115
HETNAM     TOT 1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS-
HETNAM   2 TOT 4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-METHYLIDE
HETNAM   3 TOT NE)-QUINOLINIUM
FORMUL      TOT    C49 H58 N6 S2 4+

RESIDUE   TOU      8
CONECT      C      3 S    N1   N2
CONECT      S      1 C
CONECT      N1     3 C   HN11 HN12
CONECT      N2     3 C   HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    TOU              8
HETNAM     TOU THIOUREA
FORMUL      TOU    C1 H4 N2 S1

RESIDUE   TOX     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  O1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      C      4 CA   O    HC1  HC2
CONECT      O      2 C    HO
CONECT      O2     2 O1   HO2
CONECT      O1     2 NE1  O2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HO     1 O
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HO2    1 O2
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
END   
HET    TOX             30
HETSYN     TOX 1-HYDROPEROXY-L-TRYPTOPHAN
HETNAM     TOX 2-AMINO-3-(1-HYDROPEROXY-1H-INDOL-3-YL)PROPAN-1-OL
FORMUL      TOX    C11 H14 N2 O3

RESIDUE   TOY     69
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 HN21 HN22
CONECT      C31    4 C21  C41 H311 H312
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41 H41O
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  N61 H611 H612
CONECT      N61    3 C61 HN61 HN62
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 HN11 HN12
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32  HN1  HN2
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52 H52O
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62  C13
CONECT      C13    4 O62  C23  O53  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 H23O
CONECT      C33    4 C23  N33  C43  H33
CONECT      N33    3 C33 HN31 HN32
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C43 H43O
CONECT      C53    4 C43  O53  C63  H53
CONECT      O53    2 C13  C53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O63    2 C63 H63O
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     HN21    1 N21
CONECT     HN22    1 N21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H41    1 C41
CONECT     H41O    1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HN61    1 N61
CONECT     HN62    1 N61
CONECT      H12    1 C12
CONECT     HN11    1 N12
CONECT     HN12    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT      HN1    1 N32
CONECT      HN2    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT     H52O    1 O52
CONECT      H62    1 C62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     H23O    1 O23
CONECT      H33    1 C33
CONECT     HN31    1 N33
CONECT     HN32    1 N33
CONECT      H43    1 C43
CONECT     H43O    1 O43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H63O    1 O63
END   
HET    TOY             69
HETSYN     TOY 4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5-HYDRO
HETSYN   2 TOY XY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY-CYCLOHEXYLOXY]-6
HETSYN   3 TOY -HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL
HETNAM     TOY TOBRAMYCIN
FORMUL      TOY    C18 H37 N5 O9

RESIDUE   TP1     39
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    3 C2'  C1'  H1'
CONECT      C1'    4 N1' H1'1 H1'2 H1'3
CONECT      N1     3 C8'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
END   
HET    TP1             39
HETNAM     TP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE
FORMUL      TP1    C12 H18 N4 O5

RESIDUE   TP2     41
CONECT      S1     2 C2   HS1
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     4 C2   N4  HC31 HC32
CONECT      N4     3 C3   C5  HN41
CONECT      C5     3 N4   C6   O21
CONECT      C6     4 C5   N7   C20 HC61
CONECT      N7     3 C6   S8   C18
CONECT      S8     4 N7   C9   O16  O17
CONECT      C9     3 S8   C10  C14
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C9   C13 H141
CONECT      C15    4 C12 H151 H152 H153
CONECT      O16    1 S8
CONECT      O17    1 S8
CONECT      C18    4 N7   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C6   C19 H201 H202
CONECT      O21    1 C5
CONECT      HS1    1 S1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HN41    1 N4
CONECT     HC61    1 C6
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    TP2             41
HETNAM     TP2 N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL
FORMUL      TP2    C14 H20 N2 O3 S2

RESIDUE   TP3     49
CONECT      C1     4 C2   C5  HC11 HC12
CONECT      C2     4 C1   N3  HC21 HC22
CONECT      N3     3 C2   C4   S9
CONECT      C4     4 N3   C5   C6  HC41
CONECT      C5     4 C1   C4  HC51 HC52
CONECT      C6     3 C4   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6  HO81
CONECT      S9     4 N3   C10  O11  O12
CONECT      C10    3 S9   C13  C17
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      C13    3 C10  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C10  C16 H171
CONECT      C18    3 C15  N19  O24
CONECT      N19    3 C18  C20 H191
CONECT      C20    4 N19  C21  C25 H201
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  O28  O29
CONECT      O24    1 C18
CONECT      C25    3 C20  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25 H271
CONECT      O28    2 C23 H281
CONECT      O29    1 C23
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HO81    1 O8
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 N19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
xxCONECT     H271    1 O27
xxCONECT     H281    1 O28
END   
HET    TP3             49
HETSYN     TP3 SP-722
HETNAM     TP3 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE
FORMUL      TP3    C17 H20 N2 O9 S1

RESIDUE   TP4     59
CONECT      C1     4 C2   C5  HC11 HC12
CONECT      C2     4 C1   N3  HC21 HC22
CONECT      N3     3 C2   C4   S9
CONECT      C4     4 N3   C5   C6  HC41
CONECT      C5     4 C1   C4  HC51 HC52
CONECT      C6     3 C4   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C30 HN81
CONECT      S9     4 N3   C10  O11  O12
CONECT      C10    3 S9   C13  C17
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      C13    3 C10  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C10  C16 H171
CONECT      C18    3 C15  N19  O24
CONECT      N19    3 C18  C20 H191
CONECT      C20    4 N19  C21  C25 H201
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  O28  O29
CONECT      O24    1 C18
CONECT      C25    3 C20  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25 H271
CONECT      O28    2 C23 H281
CONECT      O29    1 C23
CONECT      C30    4 N8   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O33  O34
CONECT      O33    2 C32 H331
CONECT      O34    1 C32
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HN81    1 N8
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 N19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
xxCONECT     H271    1 O27
xxCONECT     H281    1 O28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
xxCONECT     H331    1 O33
END   
HET    TP4             59
HETSYN     TP4 SP-876
HETNAM     TP4 N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROL
HETNAM   2 TP4 INYL]-3-AMINO-PROPANOIC ACID
FORMUL      TP4    C20 H25 N3 O10 S1

RESIDUE   TP5     14
CONECT      C4     3 S1   C1   HC4
CONECT      S1     2 C4   C5
CONECT      C5     3 S1   C3   HC5
CONECT      C3     3 C5   C1   HC3
CONECT      C1     3 C4   C3   C2
CONECT      C2     3 C1   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   HN1
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC3    1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
END   
HET    TP5             14
HETNAM     TP5 THIOPHENE-3-CARBOXIMIDAMIDE
FORMUL      TP5    C5 H6 N2 S1

RESIDUE   TP6     56
CONECT      O2P    2 P    H2P
CONECT      P      4 O2P  O3P  O1P  O27
CONECT      O3P    2 P    H3P
CONECT      O1P    1 P
CONECT      O27    2 P    C19
CONECT      C19    4 O27  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C9   C6
CONECT      C9     3 N5   C4   C8
CONECT      C4     3 C9   O2   N3
CONECT      O2     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C6     3 N5   O4   N7
CONECT      O4     1 C6
CONECT      N7     3 C6   C8   C10
CONECT      C8     3 C9   N7   N1
CONECT      N1     3 C8   C2   H1
CONECT      C2     3 N3   N1   O1
CONECT      O1     1 C2
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  HA
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HA     1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    TP6             56
HETNAM     TP6 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 
HETNAM   2 TP6 1-PHOSPHATE
FORMUL      TP6    C15 H25 N4 O11 P1

RESIDUE   TP7     45
CONECT      N      3 CA   C1   HN
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P    CB
CONECT      CB     4 O4P  CA   CG   HB
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CA     4 N    CB   C    HA
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      O1     2 C1   HO1
CONECT      C1     4 N    O1   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   S7   H71  H72
CONECT      S7     2 C7   HS7
CONECT      HN     1 N
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HB     1 CB
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HS7    1 S7
END   
HET    TP7             45
HETNAM     TP7 PHOSPHORIC ACID N-(1-HYDROXY-7-MERCAPTO-HEPTYL)THREONIN
HETNAM   2 TP7 E ESTER
FORMUL      TP7    C11 H24 N1 O7 P1 S1

RESIDUE   TPA     22
CONECT      C1     4 C2   C3   N    H1
CONECT      C2     4 C1   C3   C1'  H2
CONECT      C3     4 C1   C2   H31  H32
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N      4 C1   HN1  HN2  HN3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    TPA             22
HETNAM     TPA TRANS-2-PHENYLCYCLOPROPYLAMINE
FORMUL      TPA    C9 H12 N1 1+

RESIDUE   TPB     44
CONECT      C1     3 N7   C2   C6
CONECT      N7     3 C1   C8   HN7
CONECT      C2     3 C1   C21  C3
CONECT      C21    4 C2  H211 H212 H213
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C41
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C61
CONECT      C61    4 C6  H611 H612 H613
CONECT      C8     3 N7   N1   C7
CONECT      N1     2 C8   C9
CONECT      C9     3 N1   N5   N3
CONECT      N5     3 C9   C11  HN5
CONECT      N3     2 C9   C10
CONECT      C10    3 N3   C7   H10
CONECT      C7     3 C8   C10  H7
CONECT      C11    3 N5   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    2 C14  N6
CONECT      N6     1 C17
CONECT      C41    4 C4  H411 H412 H413
CONECT      HN7    1 N7
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT      HN5    1 N5
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    TPB             44
HETNAM     TPB 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]
HETNAM   2 TPB -BENZONITRILE
FORMUL      TPB    C20 H19 N5

RESIDUE   TPC     34
CONECT      S5'    2 C5'  P
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 S5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H1
CONECT      O3'    2 C3'  H3'
CONECT      P      4 S5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HO2P
CONECT      OP3    2 P   HO3P
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 C3'
CONECT      H3'    1 O3'
xxCONECT     HO2P    1 OP2
xxCONECT     HO3P    1 OP3
END   
HET    TPC             34
HETNAM     TPC 5'-THIO-2'-DEOXY-CYTOSINE PHOSPHONIC ACID
FORMUL      TPC    C9 H14 N3 O6 P1 S1

RESIDUE   TPD     29
CONECT      C3     3 S1   C4   S2
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    3 C9   C11  S14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  S14  H13
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   S7   HN8
CONECT      S14    2 C10  C13
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
END   
HET    TPD             29
HETNAM     TPD N-(2-THIENYLMETHYL)-2,5-THIOPHENEDISULFONAMIDE
FORMUL      TPD    C9 H10 N2 O4 S4

RESIDUE   TPE     56
CONECT      C1B    3 C2B  C6B  O3B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HPA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HPB2
CONECT      O3B    2 C1B  PB
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  CR
CONECT      CR     3 O3'  OR   CHR
CONECT      OR     1 CR
CONECT      CHR    4 CR  HHR3 HHR2 HHR1
CONECT      C2'    4 C3'  C1' H2'2 H2'1
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M3 H5M2 H5M1
CONECT      C6     3 N1   C5   H6
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
xxCONECT     HPA2    1 O2A
xxCONECT     HPB2    1 O2B
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HHR3    1 CHR
CONECT     HHR2    1 CHR
CONECT     HHR1    1 CHR
CONECT     H2'2    1 C2'
CONECT     H2'1    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5M3    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M1    1 C5M
CONECT      H6     1 C6
END   
HET    TPE             56
HETNAM     TPE 3'-O-ACETYLTHYMIDINE-(5' DIPHOSPHATE PHENYL ESTER)
FORMUL      TPE    C18 H22 N2 O12 P2

RESIDUE   TPF     34
CONECT      O      2 C1   HO
CONECT      C1     4 O    C2   C5   C8
CONECT      C2     4 C1   N1  HC21 HC22
CONECT      C5     4 C1   N4  HC51 HC52
CONECT      C8     3 C1   C9   C13
CONECT      N1     3 C2   C3   N3
CONECT      C3     3 N1   N2   HC3
CONECT      N3     2 N1   C4
CONECT      N2     2 C3   C4
CONECT      C4     3 N3   N2   HC4
CONECT      N4     3 C5   C6   N6
CONECT      C6     3 N4   N5   HC6
CONECT      N6     2 N4   C7
CONECT      N5     2 C6   C7
CONECT      C7     3 N6   N5   HC7
CONECT      C9     3 C8   C10  HC9
CONECT      C13    3 C8   C12  F2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  F1   C12
CONECT      F1     1 C11
CONECT      C12    3 C13  C11  H12
CONECT      F2     1 C13
CONECT      HO     1 O
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
END   
HET    TPF             34
HETSYN     TPF FLUCONAZOLE; ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4
HETSYN   2 TPF -TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL; ELAZ
HETSYN   3 TPF OR; TRIFLUCAN; BIOZOLENE
HETNAM     TPF 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PRO
HETNAM   2 TPF PAN-2-OL
FORMUL      TPF    C13 H12 F2 N6 O1

RESIDUE   TPG     89
CONECT      OBB    1 CBF
CONECT      CBF    3 OBB  NBE  CBG
CONECT      NBE    3 CBF  CBM  HBE
CONECT      CBM    3 NBE  NBV  NBN
CONECT      NBV    3 CBM  CBZ  CBW
CONECT      CBZ    4 NBV HBZ1 HBZ2 HBZ3
CONECT      CBW    4 NBV HBW1 HBW2 HBW3
CONECT      NBN    2 CBM  CBO
CONECT      CBO    3 NBN  CBG  NBP
CONECT      CBG    3 CBF  CBO  NBH
CONECT      NBH    3 CBG  CBC  CBI
CONECT      CBC    4 NBH HBC1 HBC2 HBC3
CONECT      CBI    4 NBH  NBP HBI1 HBI2
CONECT      NBP    3 CBO  CBI  CBQ
CONECT      CBQ    4 NBP  OBR  CBX  HBQ
CONECT      OBR    2 CBQ  CBS
CONECT      CBX    4 CBQ  OCA  CBY  HBX
CONECT      OCA    2 CBX  HCA
CONECT      CBY    4 CBX  OCB  CBS  HBY
CONECT      OCB    2 CBY  HCB
CONECT      CBS    4 OBR  CBY  CBT  HBS
CONECT      CBT    4 CBS  OBU HBT1 HBT2
CONECT      OBU    2 CBT  PBK
CONECT      PBK    4 OBU  OBL  OBJ  OBD
CONECT      OBL    1 PBK
CONECT      OBJ    2 PBK  HBJ
CONECT      OBD    2 PBK  PAZ
CONECT      PAZ    4 OBD  OBA  OAY  OAX
CONECT      OBA    1 PAZ
CONECT      OAY    2 PAZ  HAY
CONECT      OAX    2 PAZ  PAT
CONECT      PAT    4 OAX  OAU  OAS  O5'
CONECT      OAU    1 PAT
CONECT      OAS    2 PAT  HAS
CONECT      O5'    2 PAT  C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      HBE    1 NBE
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HBZ3    1 CBZ
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBW3    1 CBW
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT      HBQ    1 CBQ
CONECT      HBX    1 CBX
CONECT      HCA    1 OCA
CONECT      HBY    1 CBY
CONECT      HCB    1 OCB
CONECT      HBS    1 CBS
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
xxCONECT      HBJ    1 OBJ
xxCONECT      HAY    1 OAY
xxCONECT      HAS    1 OAS
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
END   
HET    TPG             89
HETNAM     TPG 2,2,7-TRIMETHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE
FORMUL      TPG    C23 H35 N10 O18 P3

RESIDUE   TPH     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   O1   O2   H
CONECT      O1     2 C    HO1
CONECT      O2     2 C    HO2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H      2 N    C
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    TPH             25
HETNAM     TPH 2-AMINO-3-PHENYL-PROPANE-1,1-DIOL GROUP
FORMUL      TPH    C9 H13 N1 O2

RESIDUE   TPI     46
CONECT      P      4 O1   O2   O3   C1
CONECT      O1     2 P   HO11
CONECT      O2     2 P   HO21
CONECT      O3     1 P
CONECT      C1     4 P    F1   F2   C3
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      C2     3 C3   C10  H21
CONECT      C3     3 C1   C2   C4
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C11  H51
CONECT      C6     3 C7   C11  H61
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C2   C9   C11
CONECT      C11    3 C5   C6   C10
CONECT      C12    3 C7   O4   N1
CONECT      O4     1 C12
CONECT      N1     3 C12  C13 HN11
CONECT      C13    4 N1   C14  C15 H131
CONECT      C14    3 C13  N2   O5
CONECT      N2     3 C14 HN21 HN22
CONECT      O5     1 C14
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  O6   O7
CONECT      O6     1 C17
CONECT      O7     2 C17 HO71
xxCONECT     HO11    1 O1
xxCONECT     HO21    1 O2
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     HN11    1 N1
CONECT     H131    1 C13
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HO71    1 O7
END   
HET    TPI             46
HETNAM     TPI 4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALE
HETNAM   2 TPI NE-2-CARBONYL]-AMINO}-BUTYRIC ACID
FORMUL      TPI    C17 H17 F2 N2 O7 P1

RESIDUE   TPL     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB1  C    HA
CONECT      CB1    4 CA   CG   HB1  HB2
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE3  CE2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      C      4 CA   OXT  HC1  HC2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB1
CONECT      HB2    1 CB1
CONECT      HD1    1 CD1
CONECT      HE3    1 CE3
CONECT      HE1    1 NE1
CONECT      HZ3    1 CZ3
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HXT    1 OXT
END   
HET    TPL             28
HETSYN     TPL 2-AMINO-3-(1H-INDOL-3-YL)-PROPAN-1-OL
HETNAM     TPL TRYPTOPHANOL
FORMUL      TPL    C11 H14 N2 O1

RESIDUE   TPM     33
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4  HC31
CONECT      C5     3 C6   C4  HC51
CONECT      C6     3 C1   C5  HC61
CONECT      C4     3 C3   C5   C7
CONECT      C7     4 C4   N2  HC71 HC72
CONECT      N1     3 C1  HN11 HN12
CONECT      N2     3 C7   C8  HN21
CONECT      C8     3 N2   N3   C9
CONECT      N3     3 C8   C12 HN31
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 N3   C11 H121 H122
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN31    1 N3
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    TPM             33
HETNAM     TPM 2-(4-AMINOBENZYLAMINO)-3,4,5,6-TETRAHYDROPYRIDINIUM
FORMUL      TPM    C12 H18 N3 1+

RESIDUE   TPN     37
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    4 C2' H1'1 H1'2 H1'3
CONECT      N1     3 C8'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H1'3    1 N1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
END   
HET    TPN             37
HETNAM     TPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE
FORMUL      TPN    C11 H17 N4 O5 1+

RESIDUE   TPO     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   P
CONECT      P      4 OG1  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HXT    1 OXT
END   
HET    TPO             22
HETSYN     TPO PHOSPHONOTHREONINE
HETNAM     TPO PHOSPHOTHREONINE
FORMUL      TPO    C4 H10 N1 O6 P1

RESIDUE   TPP     44
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN41 HN42
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C2   C4
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    1 PB
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H2     1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
END   
HET    TPP             44
HETNAM     TPP THIAMINE DIPHOSPHATE
FORMUL      TPP    C12 H18 N4 O7 P2 S1

RESIDUE   TPQ     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   C1   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 CB   C2   C6
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   O5   C6
CONECT      O5     1 C5
CONECT      C6     3 C1   C5   H6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H6     1 C6
END   
HET    TPQ             24
HETSYN     TPQ 5-(2-CARBOXY-2-AMINOETHYL)-4-HYDROXY-1,2-BENZOQUINONE; 
HETSYN   2 TPQ 2,4,5-TRIHYDROXYPHENYLALANINE QUINONE; TOPA QUINONE
HETNAM     TPQ 5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY-1,4-BENZOQUINONE
FORMUL      TPQ    C9 H9 N1 O5

RESIDUE   TPR     33
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C1   C5   HC6
CONECT      C7     4 C2  HC71 HC72 HC73
CONECT      S8     4 C5   O9   O10  N
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N      3 S8   CD   CA
CONECT      CD     4 N    CG  HCD1 HCD2
CONECT      CG     4 CD   CB  HCG1 HCG2
CONECT      CB     4 CG   CA  HCB1 HCB2
CONECT      CA     4 N    CB   C    HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HC1    1 C1
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HCA    1 CA
CONECT      HXT    1 OXT
END   
HET    TPR             33
HETNAM     TPR TOSYL-D-PROLINE
FORMUL      TPR    C12 H15 N1 O4 S1

RESIDUE   TPS     39
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      N3     3 C2   C4   C7A
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   P1
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 CM2  N1A  N3A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    3 C4A H41N H42N
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A  H6A
CONECT      C7A    4 N3   C5A H7A1 H7A2
CONECT      P1     4 O7   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H2     1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H41N    1 N4A
CONECT     H42N    1 N4A
CONECT      H6A    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
xxCONECT      HO2    1 O2
END   
HET    TPS             39
HETNAM     TPS THIAMIN PHOSPHATE
FORMUL      TPS    C12 H17 N4 O4 P1 S1

RESIDUE   TPT     30
CONECT      PT1    3 N1   N2   N3
CONECT      N1     3 PT1  C1   C5
CONECT      N2     3 PT1  C6   C10
CONECT      N3     3 PT1  C11  C15
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 N2   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N2   C9   C11
CONECT      C11    3 N3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N3   C14  H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    TPT             30
HETNAM     TPT 2,2':6',2''-TERPYRIDINE PLATINUM(II)
FORMUL      TPT    C15 H11 N3 Pt1

RESIDUE   TPV     75
CONECT      O1     2 C2   C6
CONECT      C2     3 O1   C3   O7
CONECT      C3     3 C2   C4   C20
CONECT      C4     3 C3   C5   O8
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 O1   C5   C9   C12
CONECT      O7     1 C2
CONECT      O8     2 C4  HO81
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C6   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C20    4 C3   C21  C23 H201
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    3 C20  C24  C29
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  N28  C29
CONECT      N28    3 C27  S30 H281
CONECT      C29    3 C23  C27 H291
CONECT      S30    4 N28  O31  O32  C33
CONECT      O31    1 S30
CONECT      O32    1 S30
CONECT      C33    3 S30  N34  C38
CONECT      N34    2 C33  C35
CONECT      C35    3 N34  C36 H351
CONECT      C36    3 C35  C37  C39
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C33  C37 H381
CONECT      C39    4 C36  F40  F41  F42
CONECT      F40    1 C39
CONECT      F41    1 C39
CONECT      F42    1 C39
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HO81    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 N28
CONECT     H291    1 C29
CONECT     H351    1 C35
CONECT     H371    1 C37
CONECT     H381    1 C38
END   
HET    TPV             75
HETSYN     TPV TIPRANAVIR
HETNAM     TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL
HETNAM   2 TPV -5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROM
HETNAM   3 TPV ETHYL)-2-PYRIDINESULFONAMIDE
FORMUL      TPV    C31 H33 F3 N2 O5 S1

RESIDUE   TPW     45
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      C35    4 C5'  C3  H351 H352
CONECT      C2     3 S1   C3   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C5A
CONECT      C4     3 C5   C4A  C3
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  P1
CONECT      P1     4 O5G  O11  O12  O13
CONECT      O11    2 P1   P2
CONECT      O12    2 P1   H12
CONECT      O13    1 P1
CONECT      P2     4 O11  O21  O22  O23
CONECT      O21    2 P2   H21
CONECT      O22    1 P2
CONECT      O23    2 P2   H23
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 C2A  N1'  N3'
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C35  C4'  C6'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C3     3 C35  C2   C4
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H2     1 C2
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT      H12    1 O12
xxCONECT      H21    1 O21
xxCONECT      H23    1 O23
CONECT      H6'    1 C6'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    TPW             45
HETSYN     TPW 3-DEAZA-THDP
HETNAM     TPW 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLT
HETNAM   2 TPW HIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE
FORMUL      TPW    C13 H19 N3 O7 P2 S1

RESIDUE   TPX     40
CONECT      C      3 CA   O    H
CONECT      CA     4 C    CB   CD   HA
CONECT      CB     4 CA   CC   CK   HB
CONECT      CC     3 CB   OA   OB
CONECT      CD     4 CA   CE   HD2  HD1
CONECT      CE     4 CD   HE3  HE2  HE1
CONECT      O      1 C
CONECT      OA     2 CC   HOA
CONECT      OB     1 CC
CONECT      CK     4 CB   N    HK2  HK1
CONECT      N      3 CK   S    HN1
CONECT      OC     1 S
CONECT      OD     1 S
CONECT      S      4 N    OC   OD   CF
CONECT      CF     3 S    CG1  CG2
CONECT      CG1    3 CF   CH1  HG1
CONECT      CG2    3 CF   CH2  HG2
CONECT      CH1    3 CG1  CI   HH1
CONECT      CH2    3 CG2  CI   HH2
CONECT      CI     3 CH1  CH2  CJ
CONECT      CJ     4 CI   HJ3  HJ2  HJ1
CONECT      H      1 C
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HOA    1 OA
CONECT      HK2    1 CK
CONECT      HK1    1 CK
CONECT      HN1    1 N
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      HH1    1 CH1
CONECT      HH2    1 CH2
CONECT      HJ3    1 CJ
CONECT      HJ2    1 CJ
CONECT      HJ1    1 CJ
END   
HET    TPX             40
HETNAM     TPX (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}ME
HETNAM   2 TPX THYL)PENTANOIC ACID
FORMUL      TPX    C14 H19 N1 O5 S1

RESIDUE   TPY     39
CONECT      C      3 CA   O    H
CONECT      CA     4 C    CB   CD   HA
CONECT      CB     4 CA   CC   CK   HB
CONECT      CC     3 CB   OA   OB
CONECT      CD     4 CA   CE   HD2  HD1
CONECT      CE     4 CD   HE3  HE2  HE1
CONECT      O      1 C
CONECT      OA     2 CC   HOA
CONECT      OB     1 CC
CONECT      OC     1 S
CONECT      OD     1 S
CONECT      S      4 OC   OD   N    CF
CONECT      N      3 S    CK   HN1
CONECT      CK     4 CB   N    HK2  HK1
CONECT      CF     3 S    CG1  CG2
CONECT      CG1    3 CF   CH1  HG1
CONECT      CG2    3 CF   CH2  HG2
CONECT      CH1    3 CG1  CI   HH1
CONECT      CH2    3 CG2  CI   HH2
CONECT      CI     3 CH1  CH2  NJ
CONECT      NJ     3 CI   OE   OF
CONECT      OE     1 NJ
CONECT      OF     1 NJ
CONECT      H      1 C
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HOA    1 OA
CONECT      HN1    1 N
CONECT      HK2    1 CK
CONECT      HK1    1 CK
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      HH1    1 CH1
CONECT      HH2    1 CH2
END   
HET    TPY             39
HETNAM     TPY (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}MET
HETNAM   2 TPY HYL)PENTANOIC ACID
FORMUL      TPY    C13 H16 N2 O7 S1

RESIDUE   TQ3     31
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N14
CONECT      N6     2 C1   C5
CONECT      N7     3 C3  HN71 HN72
CONECT      C8     3 C1   C9   HC8
CONECT      C9     3 C8   C12  HC9
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C2   C12  S20
CONECT      N14    3 C5  H141 H142
CONECT      S20    2 C13  C22
CONECT      C22    3 S20  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    TQ3             31
HETNAM     TQ3 5-PHENYLSULFANYL-2,4-QUINAZOLINEDIAMINE
FORMUL      TQ3    C14 H12 N4 S1

RESIDUE   TQ4     34
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N14
CONECT      N6     2 C1   C5
CONECT      N7     3 C3  HN71 HN72
CONECT      C8     3 C1   C9   HC8
CONECT      C9     3 C8   C12  HC9
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C2   C12  S20
CONECT      N14    3 C5  H141 H142
CONECT      S20    2 C13  C22
CONECT      C22    3 S20  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C32
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C32    4 C25 H321 H322 H323
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    TQ4             34
HETNAM     TQ4 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE
FORMUL      TQ4    C15 H14 N4 S1

RESIDUE   TQ5     43
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N14
CONECT      N6     2 C1   C5
CONECT      N7     3 C3  HN71 HN72
CONECT      C8     3 C1   C9   HC8
CONECT      C9     3 C8   C12  HC9
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C2   C12  S20
CONECT      N14    3 C5  H141 H142
CONECT      S20    2 C13  C22
CONECT      C22    3 S20  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C32
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C32    4 C25  C33  C37  C41
CONECT      C33    4 C32 H331 H332 H333
CONECT      C37    4 C32 H371 H372 H373
CONECT      C41    4 C32 H411 H412 H413
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    TQ5             43
HETNAM     TQ5 5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE
FORMUL      TQ5    C18 H20 N4 S1

RESIDUE   TQ6     44
CONECT      C1     3 N2   C7   N12
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N11
CONECT      N4     2 C3   C8
CONECT      C5     3 C6   C10  HC5
CONECT      C6     3 C5   C7   S21
CONECT      C7     3 C1   C6   C8
CONECT      C8     3 N4   C7   C9
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C3  H111 H112
CONECT      N12    3 C1  H121 H122
CONECT      S21    2 C6   C22
CONECT      C22    3 S21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N34
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C32    4 C33  O37 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C25  C33  C35
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    4 C35  O37 H361 H362
CONECT      O37    2 C32  C36
CONECT      HC5    1 C5
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
END   
HET    TQ6             44
HETNAM     TQ6 5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAM
HETNAM   2 TQ6 INE
FORMUL      TQ6    C18 H19 N5 O1 S1

RESIDUE   TQD     66
CONECT      C2D    4 N1'  N2'  N3'  H2'
CONECT      C4D    4 C4A  N3'  N4'  H4D
CONECT      C4A    4 C4D  C5D  C8A  H4A
CONECT      C5D    4 C4A  C6D H5'1 H5'2
CONECT      C6D    4 C5D  C7'  C8'  H6'
CONECT      C7'    4 C6D  C8  H7'1 H7'2
CONECT      C8     4 C7'  C8A  H81  H82
CONECT      C8A    4 C4A  C8   N1'  H8A
CONECT      C8'    4 C6D  N9' H8'1 H8'2
CONECT      C1'    4 C2'  C6'  N9'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C3B    4 O3' H3B1 H3B2 H3B3
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C4B    4 O4' H4B1 H4B2 H4B3
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C5B    4 O5' H5B1 H5B2 H5B3
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      N1'    3 C2D  C8A  H1D
CONECT      N2'    3 C2D H2A1 H2A2
CONECT      N3'    3 C2D  C4D  H3D
CONECT      N4'    3 C4D H4'1 H4'2
CONECT      N9'    3 C8'  C1'  C9'
CONECT      O3'    2 C3'  C3B
CONECT      O4'    2 C4'  C4B
CONECT      O5'    2 C5'  C5B
CONECT      C9'    4 N9' H9'1 H9'2 H9'3
CONECT      H2'    1 C2D
CONECT      H4D    1 C4D
CONECT      H4A    1 C4A
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H6'    1 C6D
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H8A    1 C8A
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3B3    1 C3B
CONECT      H4'    1 C4'
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H4B3    1 C4B
CONECT      H5'    1 C5'
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5B3    1 C5B
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H1D    1 N1'
CONECT     H2A1    1 N2'
CONECT     H2A2    1 N2'
CONECT      H3D    1 N3'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
END   
HET    TQD             66
HETNAM     TQD 6-{[METHYL(3,4,5-TRIMETHOXYCYCLOHEXYL)AMINO]METHYL}DECA
HETNAM   2 TQD HYDROQUINAZOLINE-2,4-DIAMINE
FORMUL      TQD    C19 H39 N5 O3

RESIDUE   TQQ     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  O2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  N2
CONECT      O2     1 CZ2
CONECT      N2     2 CH2  HN2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HN2    1 N2
END   
HET    TQQ             28
HETSYN     TQQ 3-[(6E)-6-IMINO-7-OXO-6,7-DIHYDRO-1H-INDOL-3-YL]-L-ALAN
HETSYN   2 TQQ INE
HETNAM     TQQ (S)-2-AMINO-3-(6,7-DIHYDRO-6-IMINO-7-OXO-1H-INDOL-3-YL)
HETNAM   2 TQQ PROPANOIC ACID
FORMUL      TQQ    C11 H11 N3 O3

RESIDUE   TQT     55
CONECT      C2'    4 N1'  N2'  N3'  H2'
CONECT      C4'    4 C4B  N3'  N4'  H4'
CONECT      C4B    4 C4'  C8B  C5'  H4B
CONECT      C6'    4 C7'  C9'  C5'  H6'
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8B    4 C4B  N1'  C8'  H8'
CONECT      C9'    4 C6'  N'0 H9'1 H9'2
CONECT      C'0    4 C'7  N'0 H'01 H'02
CONECT      C'1    4 C'2  C'6  N'0  H'1
CONECT      C'2    4 C'1  C'3 H'21 H'22
CONECT      C'3    4 C'2  C'4 H'31 H'32
CONECT      C'4    4 C'3  C'5 H'41 H'42
CONECT      C'5    4 C'4  C'6 H'51 H'52
CONECT      C'6    4 C'1  C'5  C'7  H'6
CONECT      C'7    4 C'0  C'6 H'71 H'72
CONECT      N1'    3 C2'  C8B  H1'
CONECT      N2'    3 C2' H2'1 H2'2
CONECT      N3'    3 C2'  C4'  H3'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    4 C4B  C6' H5'1 H5'2
CONECT      C8'    4 C7'  C8B H8'1 H8'2
CONECT      N'0    3 C9'  C'0  C'1
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H4B    1 C4B
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H8'    1 C8B
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H'01    1 C'0
CONECT     H'02    1 C'0
CONECT      H'1    1 C'1
CONECT     H'21    1 C'2
CONECT     H'22    1 C'2
CONECT     H'31    1 C'3
CONECT     H'32    1 C'3
CONECT     H'41    1 C'4
CONECT     H'42    1 C'4
CONECT     H'51    1 C'5
CONECT     H'52    1 C'5
CONECT      H'6    1 C'6
CONECT     H'71    1 C'7
CONECT     H'72    1 C'7
CONECT      H1'    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT      H3'    1 N3'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
END   
HET    TQT             55
HETNAM     TQT 6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2
HETNAM   2 TQT ,4-DIAMINE
FORMUL      TQT    C17 H33 N5

RESIDUE   TR1     63
CONECT      N      3 CA   CM2  HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      C41    3 C42  C43  C52
CONECT      C42    3 C41  C44  H42
CONECT      C43    3 C41  C45  H43
CONECT      C44    3 C42  C46  H44
CONECT      C45    3 C43  C46  H45
CONECT      C46    3 C44  C45  H46
CONECT      C47    3 C48  C49  CM2
CONECT      C48    3 C47  C50  H48
CONECT      C49    3 C47  C51  H49
CONECT      C50    3 C48  C52  H50
CONECT      C51    3 C49  C52  H51
CONECT      C52    3 C41  C50  C51
CONECT      CM2    4 N    C47 HM21 HM22
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HSG
CONECT      N2     3 C    CA2  HN2
CONECT      CA2    4 N2   C2  HA21 HA22
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CB3  C3   HA3
CONECT      CB3    4 CA3  CG1  CG2  HB3
CONECT      CG1    4 CB3 HG11 HG12 HG13
CONECT      CG2    4 CB3 HG21 HG22 HG23
CONECT      C3     3 CA3  O3   OE
CONECT      O3     1 C3
CONECT      OE     2 C3   CM3
CONECT      CM3    4 OE  HM31 HM32 HM33
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HSG    1 SG
CONECT      HN2    1 N2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    TR1             63
HETNAM     TR1 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTAN
HETNAM   2 TR1 OYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL EST
HETNAM   3 TR1 ER
FORMUL      TR1    C24 H31 N3 O4 S1

RESIDUE   TRA     15
CONECT      CA     3 CB   CAC  HA
CONECT      CB     3 CA   CG   CBC
CONECT      CG     4 CB   CGC  HG1  HG2
CONECT      CAC    3 CA   OA1  OA2
CONECT      CBC    3 CB   OB1  OB2
CONECT      CGC    3 CG   OG1  OG2
CONECT      OA1    1 CAC
CONECT      OA2    1 CAC
CONECT      OB1    1 CBC
CONECT      OB2    1 CBC
CONECT      OG1    1 CGC
CONECT      OG2    1 CGC
CONECT      HA     1 CA
CONECT      HG1    1 CG
CONECT      HG2    1 CG
END   
HET    TRA             15
HETNAM     TRA ACONITATE ION
FORMUL      TRA    C6 H3 O6 3-

RESIDUE   TRB     41
CONECT      N1     3 C1A  C2   HN1
CONECT      C1A    3 N1   C3A  C10
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C3A  C4
CONECT      C3A    3 C1A  N3   C7A
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   N6   C11  H5
CONECT      N6     3 C5   C7   C12
CONECT      C7     4 N6   C7A  H71  H72
CONECT      C7A    3 C3A  C7   C8
CONECT      C8     3 C7A  C9   H8
CONECT      C9     3 C8   CL9  C10
CONECT      CL9    1 C9
CONECT      C10    3 C1A  C9   H10
CONECT      C11    4 C5  H111 H112 H113
CONECT      C12    4 N6   C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    TRB             41
HETSYN     TRB 9-CL-TIBO
HETNAM     TRB 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA
HETNAM   2 TRB HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
FORMUL      TRB    C16 H20 Cl1 N3 S1

RESIDUE   TRC     20
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      C6     3 C3   O5   O6
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    TRC             20
HETNAM     TRC TRICARBALLYLIC ACID
FORMUL      TRC    C6 H8 O6

RESIDUE   TRD     41
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    TRD             41
HETSYN     TRD LIPID FRAGMENT
HETNAM     TRD TRIDECANE
FORMUL      TRD    C13 H28

RESIDUE   TRE     45
CONECT      C1     4 C2   O1   O5   HC1
CONECT      C2     4 C1   C3   O2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   O5   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O1     2 C1   C1P
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1P    4 O1   C2P  O5P HC1P
CONECT      C2P    4 C1P  C3P  O2P HC2P
CONECT      C3P    4 C2P  C4P  O3P HC3P
CONECT      C4P    4 C3P  C5P  O4P HC4P
CONECT      C5P    4 C4P  C6P  O5P HC5P
CONECT      C6P    4 C5P  O6P H6P1 H6P2
CONECT      O2P    2 C2P HO2P
CONECT      O3P    2 C3P HO3P
CONECT      O4P    2 C4P HO4P
CONECT      O5P    2 C1P  C5P
CONECT      O6P    2 C6P HO6P
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     HC1P    1 C1P
CONECT     HC2P    1 C2P
CONECT     HC3P    1 C3P
CONECT     HC4P    1 C4P
CONECT     HC5P    1 C5P
CONECT     H6P1    1 C6P
CONECT     H6P2    1 C6P
CONECT     HO2P    1 O2P
CONECT     HO3P    1 O3P
CONECT     HO4P    1 O4P
CONECT     HO6P    1 O6P
END   
HET    TRE             45
HETSYN     TRE ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GLUCOPYRANOSIDE
HETNAM     TRE TREHALOSE
FORMUL      TRE    C12 H22 O11

RESIDUE   TRF     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  C1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      C1     3 NE1  O1   HC1
CONECT      O1     1 C1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
CONECT      HC1    1 C1
CONECT      HXT    1 OXT
END   
HET    TRF             29
HETNAM     TRF N1-FORMYL-TRYPTOPHAN
FORMUL      TRF    C12 H12 N2 O3

RESIDUE   TRG     30
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   CH1  CH2
CONECT      CH1    4 NZ  HH11 HH12 HH13
CONECT      CH2    4 NZ  HH21 HH22 HH23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HH13    1 CH1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      HXT    1 OXT
END   
HET    TRG             30
HETNAM     TRG L-(N,N DIMETHYL)LYSINE
FORMUL      TRG    C8 H18 N2 O2

RESIDUE   TRH     61
CONECT      O4P    2 P2  H4PO
CONECT      P2     4 O4P  O3P  O1   OPP
CONECT      O3P    1 P2
CONECT      O1     2 P2   C1
CONECT      C1     4 O1   C2   O5   HC1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5  HC61 HC62 HC63
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5'
CONECT      O1P    2 P   H1PO
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2' H3'C
CONECT      O3'    2 C3' H3'O
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N11 H1'C
CONECT      N11    3 C1'  C21  C61
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41 H31N
CONECT      C41    3 N31  O41  C51
CONECT      O41    1 C41
CONECT      C51    3 C41  C5A  C61
CONECT      C5A    4 C51 HCA1 HCA2 HCA3
CONECT      C61    3 N11  C51 H61C
xxCONECT     H4PO    1 O4P
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
xxCONECT     H1PO    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H3'C    1 C3'
CONECT     H3'O    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'C    1 C1'
CONECT     H31N    1 N31
CONECT     HCA1    1 C5A
CONECT     HCA2    1 C5A
CONECT     HCA3    1 C5A
CONECT     H61C    1 C61
END   
HET    TRH             61
HETNAM     TRH 2'-DEOXY-THYMIDINE-BETA-L-RHAMNOSE
FORMUL      TRH    C16 H26 N2 O15 P2

RESIDUE   TRI      8
CONECT      N1     2 N2   C5
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N1   N4   H5
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
END   
HET    TRI              8
HETNAM     TRI 1,2,4-TRIAZOLE
FORMUL      TRI    C2 H3 N3

RESIDUE   TRJ     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CG   HA1  HA2
CONECT      CG     3 CA   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ   CB
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ1
CONECT      CB     4 CE1  N2   HB1  HB2
CONECT      N2     3 CB  HN21 HN22
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT     HE21    1 CE2
CONECT      HZ1    1 CZ
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    TRJ             22
HETNAM     TRJ META-DI(AMINOMETHYL)BENZENE
FORMUL      TRJ    C8 H12 N2

RESIDUE   TRL     64
CONECT      O1     1 C28
CONECT      C28    3 O1   C27  H28
CONECT      C27    4 C28  C3   C8   H27
CONECT      C3     4 C27  C4  HC31 HC32
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      C8     4 C27  N10  C14  HC8
CONECT      N10    3 C8   C9   C2
CONECT      C9     4 N10  C12 HC91 HC92
CONECT      C12    4 C9   C14 H121 H122
CONECT      C14    4 C8   C12  N3   H14
CONECT      N3     3 C14  S1   HN3
CONECT      S1     4 N3   O4   O5   C1
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C1     4 S1  HC11 HC12 HC13
CONECT      C2     3 N10  O2   C5
CONECT      O2     1 C2
CONECT      C5     4 C2   C6   N1   HC5
CONECT      C6     4 C5   C13  C7   HC6
CONECT      C13    4 C6  H131 H132 H133
CONECT      C7     4 C6  HC71 HC72 HC73
CONECT      N1     3 C5   C11  HN1
CONECT      C11    3 N1   O3   O6
CONECT      O3     1 C11
CONECT      O6     2 C11  C15
CONECT      C15    4 O6   C21  C26  C25
CONECT      C21    4 C15 H211 H212 H213
CONECT      C26    4 C15 H261 H262 H263
CONECT      C25    4 C15 H251 H252 H253
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT      HN1    1 N1
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    TRL             64
HETSYN     TRL GW472467X
HETNAM     TRL {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLID
HETNAM   2 TRL INE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUT
HETNAM   3 TRL YL ESTER
FORMUL      TRL    C19 H35 N3 O6 S1

RESIDUE   TRM     18
CONECT      NG     2 CD1  CD2
CONECT      CD1    3 NG   NE1  C
CONECT      NE1    3 CD1  CE2 HE11
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2 HZ21
CONECT      CH2    3 CZ2  CZ3 HH21
CONECT      CZ3    3 CH2  CE3 HZ31
CONECT      CE3    3 CZ3  CD2 HE31
CONECT      CD2    3 NG   CE2  CE3
CONECT      C      3 CD1  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HE11    1 NE1
CONECT     HZ21    1 CZ2
CONECT     HH21    1 CH2
CONECT     HZ31    1 CZ3
CONECT     HE31    1 CE3
CONECT      HXT    1 OXT
END   
HET    TRM             18
HETNAM     TRM 1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACID
FORMUL      TRM    C8 H6 N2 O2

RESIDUE   TRN     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  NZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      NZ2    2 CE2  CH2
CONECT      CH2    3 NZ2  CZ3  HH2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
END   
HET    TRN             26
HETNAM     TRN NZ2-TRYPTOPHAN
FORMUL      TRN    C10 H11 N3 O2

RESIDUE   TRO     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   OD1  NE1
CONECT      OD1    2 CD1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 OD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
CONECT      HXT    1 OXT
END   
HET    TRO             28
HETNAM     TRO 2-HYDROXY-TRYPTOPHAN
FORMUL      TRO    C11 H12 N2 O3

RESIDUE   TRP     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    TRP             27
HETNAM     TRP TRYPTOPHAN
FORMUL      TRP    C11 H12 N2 O2

RESIDUE   TRQ     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  O7
CONECT      CH2    3 CZ2  CZ3  O6
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      O6     1 CH2
CONECT      O7     1 CZ2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
END   
HET    TRQ             27
HETNAM     TRQ 2-AMINO-3-(6,7-DIOXO-6,7-DIHYDRO-1H-INDOL-3-YL)-PROPION
HETNAM   2 TRQ IC ACID
FORMUL      TRQ    C11 H10 N2 O4

RESIDUE   TRR     40
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   C11  H71  H72
CONECT      C11    3 C7   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O13
CONECT      C14    3 C13  C15  O14
CONECT      C15    3 C14  C16  O15
CONECT      C16    3 C11  C15  H16
CONECT      O13    2 C13  C17
CONECT      O14    2 C14  C18
CONECT      O15    2 C15  C19
CONECT      C17    4 O13 H171 H172 H173
CONECT      C18    4 O14 H181 H182 H183
CONECT      C19    4 O15 H191 H192 H193
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    TRR             40
HETNAM     TRR 2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM
FORMUL      TRR    C14 H19 N4 O3 1+

RESIDUE   TRS     20
CONECT      C      4 C1   C2   C3   N
CONECT      C1     4 C    O1   H11  H12
CONECT      C2     4 C    O2   H21  H22
CONECT      C3     4 C    O3   H31  H32
CONECT      N      4 C    HN1  HN2  HN3
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    TRS             20
HETSYN     TRS TRIS BUFFER
HETNAM     TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
FORMUL      TRS    C4 H12 N1 O3 1+

RESIDUE   TRT     61
CONECT      C25    4 O24 H251 H252 H253
CONECT      O24    2 C25  C23
CONECT      C23    4 O24  C22 H231 H232
CONECT      C22    4 C23  O21 H221 H222
CONECT      O21    2 C22  C20
CONECT      C20    4 O21  C19 H201 H202
CONECT      C19    4 C20  O18 H191 H192
CONECT      O18    2 C19  C17
CONECT      C17    4 O18  C16 H171 H172
CONECT      C16    4 C17  O15 H161 H162
CONECT      O15    2 C16  C12
CONECT      C12    3 O15  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  C6
CONECT      C6     4 C9   C8   C7   C5
CONECT      C8     4 C6  H8C1 H8C2 H8C3
CONECT      C7     4 C6  H7C1 H7C2 H7C3
CONECT      C5     4 C6   C1  H5C1 H5C2
CONECT      C1     4 C5   C2   C4   C3
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT      C4     4 C1  H4C1 H4C2 H4C3
CONECT      C3     4 C1  H3C1 H3C2 H3C3
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
END   
HET    TRT             61
HETSYN     TRT 1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-TETR
HETSYN   2 TRT AMETHYLBUTYL)BENZENE
HETNAM     TRT FRAGMENT OF TRITON X-100
FORMUL      TRT    C21 H36 O4

RESIDUE   TRU     28
CONECT      S1     4 O17  O16  N10  C2
CONECT      O17    1 S1
CONECT      O16    1 S1
CONECT      N10    3 S1   C9   H10
CONECT      C9     4 N10  C18  N8   H9
CONECT      C18    4 C9  CL20 CL19  H18
CONECT     CL20    1 C18
CONECT     CL19    1 C18
CONECT      N8     3 C9   C3   HN8
CONECT      C3     3 N8   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4  CL11  C6
CONECT     CL11    1 C5
CONECT      C6     3 C5   S12  C7
CONECT      S12    4 C6   N15  O14  O13
CONECT      N15    3 S12 H151 H152
CONECT      O14    1 S12
CONECT      O13    1 S12
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 S1   C3   C7
CONECT      H10    1 N10
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT      HN8    1 N8
CONECT      H4     1 C4
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H7     1 C7
END   
HET    TRU             28
HETNAM     TRU 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOT
HETNAM   2 TRU HIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE
FORMUL      TRU    C8 H8 Cl3 N3 O4 S2

RESIDUE   TRW     41
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CH2  O7
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  N6
CONECT      N6     3 CH2  N1   HN6
CONECT      O7     2 CZ2  HO7
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      N1     3 N6   C1   HN1
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE3    1 CE3
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ3    1 CZ3
CONECT      HN6    1 N6
CONECT      HO7    1 O7
CONECT      HC     1 C
CONECT      HN1    1 N1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
END   
HET    TRW             41
HETSYN     TRW PHENYLHYDRAZINE ADDUCT
HETNAM     TRW TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZ
HETNAM   2 TRW INO)OCTAHYDRO-INDOL-7-OL
FORMUL      TRW    C17 H18 N4 O2

RESIDUE   TRX     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  OH2
CONECT      OH2    2 CH2  HH2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 OH2
CONECT      HXT    1 OXT
END   
HET    TRX             28
HETNAM     TRX 6-HYDROXYTRYPTOPHAN
FORMUL      TRX    C11 H12 N2 O3

RESIDUE   TRZ     51
CONECT      C1     3 C2   C    C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C    H5
CONECT      C      3 C1   C5   C6
CONECT      C9     4 C3   C10  C16  C17
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C4   C10  C13  H11
CONECT      C13    4 C11  C12  C14  H13
CONECT      C12    4 C13 H121 H122 H123
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C10 H151 H152 H153
CONECT      C16    4 C9  H161 H162 H163
CONECT      C17    4 C9  H171 H172 H173
CONECT      C7     4 C1   H71  H72  H73
CONECT      C8     4 C18  C6   H81  H82
CONECT      C18    4 C8   C19 H181 H182
CONECT      C19    3 C18  O2   O3
CONECT      O2     1 C19
CONECT      O3     2 C19  HO3
CONECT      C6     3 C    C8   O
CONECT      O      1 C6
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HO3    1 O3
END   
HET    TRZ             51
HETNAM     TRZ TRAZEOLIDE
FORMUL      TRZ    C20 H28 O3

RESIDUE    TS     36
CONECT      P      4 OP1  S2P  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      S2P    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      H6     1 C6
END   
HET    TS              36
HETNAM     TS  THYMIDINE-5'-THIOPHOSPHATE
FORMUL      TS     C10 H15 N2 O7 P1 S1

RESIDUE   TS0     53
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   H3
CONECT      N1     3 C2   C8   H1
CONECT      C8     3 N1   C9   N7
CONECT      C9     3 C8   C4   N5
CONECT      C4     3 N3   C9   O4
CONECT      O4     1 C4
CONECT      N7     3 C8   C10  C6
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  C12  O19  H11
CONECT      C12    4 C11  C13  O21  H12
CONECT      C13    4 C12  C14  O23  H13
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
CONECT      O23    2 C13  H23
CONECT      O21    2 C12  H21
CONECT      O19    2 C11  H19
CONECT      C6     3 N7   O6   N5
CONECT      O6     1 C6
CONECT      N5     3 C9   C6   C15
CONECT      C15    4 N5   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O27 H181 H182
CONECT      O27    2 C18  P
CONECT      P      4 O27  O33  O31  O32
CONECT      O33    2 P    H33
CONECT      O31    2 P    H31
CONECT      O32    1 P
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
CONECT      H23    1 O23
CONECT      H21    1 O21
CONECT      H19    1 O19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
xxCONECT      H33    1 O33
xxCONECT      H31    1 O31
END   
HET    TS0             53
HETNAM     TS0 4-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY
HETNAM   2 TS0 L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN
HETNAM   3 TS0  PHOSPHATE
FORMUL      TS0    C14 H23 N4 O11 P1

RESIDUE   TS1     53
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   H3
CONECT      N1     3 C2   C8   H1
CONECT      C8     3 N1   C9   N7
CONECT      C9     3 C8   C4   N5
CONECT      C4     3 N3   C9   O4
CONECT      O4     1 C4
CONECT      N7     3 C8   C10  C6
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  C12  O19  H11
CONECT      C12    4 C11  C13  O21  H12
CONECT      C13    4 C12  C14  O23  H13
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
CONECT      O23    2 C13  H23
CONECT      O21    2 C12  H21
CONECT      O19    2 C11  H19
CONECT      C6     3 N7   O6   N5
CONECT      O6     1 C6
CONECT      N5     3 C9   C6   C15
CONECT      C15    4 N5   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O27 H181 H182
CONECT      O27    2 C18  P
CONECT      P      4 O27  O33  O31  O32
CONECT      O33    2 P    H33
CONECT      O31    2 P    H31
CONECT      O32    1 P
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
CONECT      H23    1 O23
CONECT      H21    1 O21
CONECT      H19    1 O19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
xxCONECT      H33    1 O33
xxCONECT      H31    1 O31
END   
HET    TS1             53
HETNAM     TS1 4-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY
HETNAM   2 TS1 L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN
HETNAM   3 TS1  PHOSPHATE
FORMUL      TS1    C14 H23 N4 O11 P1

RESIDUE   TS2     95
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  OE1  OE2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  O1   N2
CONECT      O1     1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  SG5
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   N3'
CONECT      O3     1 C3
CONECT      N4     3 CA4  C5   HN4
CONECT      CA4    4 N4   C4  HA41 HA42
CONECT      C4     3 CA4  O4   N1'
CONECT      O4     1 C4
CONECT      C5     3 N4   O5   CA5
CONECT      O5     1 C5
CONECT      CA5    4 C5   N5   CB5  HA5
CONECT      N5     3 CA5  CD6  HN5
CONECT      CB5    4 CA5  SG5 HB51 HB52
CONECT      SG5    2 SG2  CB5
CONECT      CA6    4 C6   N6   CB6  HA6
CONECT      C6     3 CA6  OE6  OE7
CONECT      OE6    1 C6
CONECT      OE7    2 C6   HO7
CONECT      N6     3 CA6 HN61 HN62
CONECT      CB6    4 CA6  CG6 HB61 HB62
CONECT      CG6    4 CB6  CD6 HG61 HG62
CONECT      CD6    3 N5   CG6  O6
CONECT      O6     1 CD6
CONECT      N1'    3 C4   C1' HN1'
CONECT      C1'    4 N1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      N2'    3 C3'  C4' HN2'
CONECT      C3'    4 C2'  N2' H3'1 H3'2
CONECT      C4'    4 N2'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  N3' H7'1 H7'2
CONECT      N3'    3 C3   C7' HN3'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 OE2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HN4    1 N4
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT      HA5    1 CA5
CONECT      HN5    1 N5
CONECT     HB51    1 CB5
CONECT     HB52    1 CB5
CONECT      HA6    1 CA6
CONECT      HO7    1 OE7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HG61    1 CG6
CONECT     HG62    1 CG6
CONECT     HN1'    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN2'    1 N2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HN3'    1 N3'
END   
HET    TS2             95
HETSYN     TS2 RING WITH GLUTATHIONE AND SPERMIDINE
HETNAM     TS2 2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,22
HETNAM   2 TS2 -TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-CYCLOTETRACO
HETNAM   3 TS2 S-23-YLCARBAMOYL]-BUTYRIC ACID
FORMUL      TS2    C27 H47 N9 O10 S2

RESIDUE   TS3     97
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  OE1  OE2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  O1   N2
CONECT      O1     1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  HS2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   N3'
CONECT      O3     1 C3
CONECT      N4     3 CA4  C5   HN4
CONECT      CA4    4 N4   C4  HA41 HA42
CONECT      C4     3 CA4  O4   N1'
CONECT      O4     1 C4
CONECT      C5     3 N4   O5   CA
CONECT      O5     1 C5
CONECT      CA     4 C5   N5   CB   HA
CONECT      N5     3 CA   CD6  HN5
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HSG
CONECT      CA6    4 C6   N6   CB6  HA6
CONECT      C6     3 CA6  OE6  OE7
CONECT      OE6    1 C6
CONECT      OE7    2 C6   HO7
CONECT      N6     3 CA6 HN61 HN62
CONECT      CB6    4 CA6  CG6 HB61 HB62
CONECT      CG6    4 CB6  CD6 HG61 HG62
CONECT      CD6    3 N5   CG6  O6
CONECT      O6     1 CD6
CONECT      N1'    3 C4   C1' HN1'
CONECT      C1'    4 N1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      N2'    3 C3'  C4' HN2'
CONECT      C3'    4 C2'  N2' H3'1 H3'2
CONECT      C4'    4 N2'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  N3' H7'1 H7'2
CONECT      N3'    3 C3   C7' HN3'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 OE2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HS2    1 SG2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HN4    1 N4
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT      HA     1 CA
CONECT      HN5    1 N5
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HSG    1 SG
CONECT      HA6    1 CA6
CONECT      HO7    1 OE7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HG61    1 CG6
CONECT     HG62    1 CG6
CONECT     HN1'    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN2'    1 N2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HN3'    1 N3'
END   
HET    TS3             97
HETNAM     TS3 BIS[[5-GLUTAMYL-CYSTEINYL-GLYCYL]-AMINOPROPYL]AMINE
FORMUL      TS3    C27 H49 N9 O10 S2

RESIDUE   TS4    124
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  OE1  OE2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  O1   N2
CONECT      O1     1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  SG5
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   N1'
CONECT      O3     1 C3
CONECT      N4     3 CA4  C5   HN4
CONECT      CA4    4 N4   C4  HA41 HA42
CONECT      C4     3 CA4  O4   N1T
CONECT      O4     1 C4
CONECT      C5     3 N4   O5   CA5
CONECT      O5     1 C5
CONECT      CA5    4 C5   N5   CB5  HA5
CONECT      N5     3 CA5  CD6  HN5
CONECT      CB5    4 CA5  SG5 HB51 HB52
CONECT      SG5    2 SG2  CB5
CONECT      CA6    4 C6   N6   CB6  HA6
CONECT      C6     3 CA6  OE6  OE7
CONECT      OE6    1 C6
CONECT      OE7    2 C6   HO7
CONECT      N6     3 CA6 HN61 HN62
CONECT      CB6    4 CA6  CG6 HB61 HB62
CONECT      CG6    4 CB6  CD6 HG61 HG62
CONECT      CD6    3 N5   CG6  O6
CONECT      O6     1 CD6
CONECT      N1'    3 C3   C1' HN1'
CONECT      C1'    4 N1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      N2'    3 C3'  C4' HN2'
CONECT      C3'    4 C2'  N2' H3'1 H3'2
CONECT      C4'    4 N2'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  N3' H7'1 H7'2
CONECT      N3'    3 C7' HN31 HN32
CONECT      N1T    3 C4   C1T  HN1
CONECT      C1T    4 N1T  C2T H1T1 H1T2
CONECT      C2T    4 C1T  C3T H2T1 H2T2
CONECT      C3T    4 C2T  N2T H3T1 H3T2
CONECT      N2T    3 C3T  C4T  H2N
CONECT      C4T    4 N2T  C5T H4T1 H4T2
CONECT      C5T    4 C4T  C6T H5T1 H5T2
CONECT      C6T    4 C5T  C7T H6T1 H6T2
CONECT      C7T    4 C6T  N3T H7T1 H7T2
CONECT      N3T    3 C7T HNT1 HNT2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 OE2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HN4    1 N4
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT      HA5    1 CA5
CONECT      HN5    1 N5
CONECT     HB51    1 CB5
CONECT     HB52    1 CB5
CONECT      HA6    1 CA6
CONECT      HO7    1 OE7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HG61    1 CG6
CONECT     HG62    1 CG6
CONECT     HN1'    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN2'    1 N2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HN31    1 N3'
CONECT     HN32    1 N3'
CONECT      HN1    1 N1T
CONECT     H1T1    1 C1T
CONECT     H1T2    1 C1T
CONECT     H2T1    1 C2T
CONECT     H2T2    1 C2T
CONECT     H3T1    1 C3T
CONECT     H3T2    1 C3T
CONECT      H2N    1 N2T
CONECT     H4T1    1 C4T
CONECT     H4T2    1 C4T
CONECT     H5T1    1 C5T
CONECT     H5T2    1 C5T
CONECT     H6T1    1 C6T
CONECT     H6T2    1 C6T
CONECT     H7T1    1 C7T
CONECT     H7T2    1 C7T
CONECT     HNT1    1 N3T
CONECT     HNT2    1 N3T
END   
HET    TS4            124
HETNAM     TS4 GLUTATHIONYLSPERMIDINE DISULFIDE
FORMUL      TS4    C34 H66 N12 O10 S2

RESIDUE   TS5     63
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  OE1  OE2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  O1   N2
CONECT      O1     1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  HG2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   N1'
CONECT      O3     1 C3
CONECT      N1'    3 C3   C1' HN1'
CONECT      C1'    4 N1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      N2'    3 C3'  C4' HN2'
CONECT      C3'    4 C2'  N2' H3'1 H3'2
CONECT      C4'    4 N2'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  N3' H7'1 H7'2
CONECT      N3'    3 C7' HN31 HN32
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 OE2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 SG2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HN1'    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN2'    1 N2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HN31    1 N3'
CONECT     HN32    1 N3'
END   
HET    TS5             63
HETNAM     TS5 GLUTATHIONYLSPERMIDINE
FORMUL      TS5    C17 H34 N6 O5 S1

RESIDUE   TSA     28
CONECT      C1     4 C2   C6   C9   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   O5   C5   H4
CONECT      O5     2 C4   HO5
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      O7     2 C5   C8
CONECT      C8     4 O7   C9   C11  H8
CONECT      C9     4 C1   C8   H91  H92
CONECT      C10    3 C1   O1   O2
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT      C11    3 C8   O3   O4
CONECT      O3     1 C11
CONECT      O4     2 C11  HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    TSA             28
HETNAM     TSA 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLI
HETNAM   2 TSA C ACID
FORMUL      TSA    C10 H12 O6

RESIDUE   TSB     51
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N      3 CA  HN11 HN12
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CG2  CA   OG1  HB
CONECT      OG1    2 CB   HG1
CONECT      C      3 CA   O    N8
CONECT      O      1 C
CONECT      N8     3 C    S1   HN8
CONECT      S1     4 N8   O1S  O2S  O5'
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O5'    2 S1   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HN11    1 N
CONECT     HN12    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT      HN8    1 N8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    TSB             51
HETNAM     TSB 5'-O-(N-(L-THREONYL)-SULFAMOYL)ADENOSINE
FORMUL      TSB    C14 H21 N7 O8 S1

RESIDUE   TSC     25
CONECT      O1     2 CA   HO1
CONECT      CA     4 O1   N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      HO1    1 O1
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
END   
HET    TSC             25
HETNAM     TSC (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL
FORMUL      TSC    C10 H12 N2 O1

RESIDUE   TSD     22
CONECT      C1     3 O12  O13  C2
CONECT      O12    1 C1
CONECT      O13    1 C1
CONECT      C2     4 C1   C3   D21  D22
CONECT      C3     4 C2   SI4  D31  D32
CONECT      SI4    4 C3   C4   C5   C6
CONECT      C4     4 SI4  H41  H42  H43
CONECT      C5     4 SI4  H51  H52  H53
CONECT      C6     4 SI4  H61  H62  H63
CONECT      D31    1 C3
CONECT      D32    1 C3
CONECT      D21    1 C2
CONECT      D22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    TSD             22
HETNAM     TSD 3-TRIMETHYLSILYL-PROPIONATE-2,2,3,3,-D4
FORMUL      TSD    C6 H9 O2 Si1 1-

RESIDUE   TSE     13
CONECT      C3P    3 O4P  O5P  C2P
CONECT      O4P    2 C3P  H4P
CONECT      O5P    1 C3P
CONECT      P      4 S1P  C2P  O3P  O2P
CONECT      S1P    1 P
CONECT      C2P    4 C3P  P   H2P1 H2P2
CONECT      O3P    2 P   HOP3
CONECT      O2P    2 P   HOP2
CONECT      H4P    1 O4P
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
END   
HET    TSE             13
HETNAM     TSE THIOPHOSPHONOACETIC ACID
FORMUL      TSE    C2 H5 O4 P1 S1

RESIDUE   TSF     55
CONECT      O2P    1 P
CONECT      P      4 O2P  O3P  O1P  C19
CONECT      O3P    2 P    H3P
CONECT      O1P    2 P    H1P
CONECT      C19    4 P    F1   F2   C18
CONECT      F1     1 C19
CONECT      F2     1 C19
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C9   C6
CONECT      C9     3 N5   C4   C8
CONECT      C4     3 C9   O2   N3
CONECT      O2     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C6     3 N5   O4   N7
CONECT      O4     1 C6
CONECT      N7     3 C6   C8   C10
CONECT      C8     3 C9   N7   N1
CONECT      N1     3 C8   C2   H1
CONECT      C2     3 N3   N1   O1
CONECT      O1     1 C2
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  H19
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
xxCONECT      H3P    1 O3P
xxCONECT      H1P    1 O1P
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H19    1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    TSF             55
HETNAM     TSF 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 
HETNAM   2 TSF 1,1 DIFLUOROPENTANE-1-PHOSPHATE
FORMUL      TSF    C15 H23 F2 N4 O10 P1

RESIDUE   TSH     22
CONECT      N      2 CA   HN
CONECT      CA     3 N    CB   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE3  CE2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CD1    3 CG   NE1  HD1
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT      HE1    1 NE1
CONECT      HD1    1 CD1
END   
HET    TSH             22
HETNAM     TSH 2-(1H-INDOL-3-YL)ETHANIMINE
FORMUL      TSH    C10 H10 N2

RESIDUE   TSI     21
CONECT      C2     4 N1   C3   HC1  HC2
CONECT      N1     3 C2  HN11 HN12
CONECT      C3     4 C2   C5   O4   C6
CONECT      C5     4 C3  HC1A HC2A  HC3
CONECT      O4     2 C3   HO4
CONECT      C6     4 C3   C8   O7   HC6
CONECT      C8     4 C6   H81  H82  H83
CONECT      O7     2 C6   HO7
CONECT      HC1    1 C2
CONECT      HC2    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC1A    1 C5
CONECT     HC2A    1 C5
CONECT      HC3    1 C5
CONECT      HO4    1 O4
CONECT      HC6    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO7    1 O7
END   
HET    TSI             21
HETNAM     TSI (2S,3R)-1-AMINO-2-METHYLBUTANE-2,3-DIOL
FORMUL      TSI    C5 H13 N1 O2

RESIDUE   TSL     28
CONECT      C14    4 C2  H141 H142 H143
CONECT      C2     4 C14  S1   C20  C3
CONECT      S1     3 C2   O12  O13
CONECT      O12    2 S1   H12
CONECT      O13    1 S1
CONECT      C20    4 C2  H201 H202 H203
CONECT      C3     4 C2   C9   N4   H3
CONECT      C9     3 C3   O11  O10
CONECT      O11    2 C9   H11
CONECT      O10    1 C9
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H12    1 O12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H3     1 C3
CONECT      H11    1 O11
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    TSL             28
HETNAM     TSL TRANS-ENAMINE INTERMEDIATE OF SULBACTAM
FORMUL      TSL    C8 H13 N1 O5 S1

RESIDUE   TSM     17
CONECT      S      4 O1S  O2S  C    HS1
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      C      4 S    C1   C2   C3
CONECT      C1     4 C    H11  H12  H13
CONECT      C2     4 C    H21  H22  H23
CONECT      C3     4 C    H31  H32  H33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HS1    1 S
END   
HET    TSM             17
HETNAM     TSM 2-HYDROSULFONYL-2-METHYLPROPANE
FORMUL      TSM    C4 H10 O2 S1

RESIDUE   TSN     44
CONECT      O1     2 N1   HO1
CONECT      O2     1 C13
CONECT      O3     1 C7
CONECT      N1     3 O1   C13  HN1
CONECT      N2     3 C4   C17  C16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 N2   C3   C5
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C7     3 O3   C1   C8
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 O2   N1   C12
CONECT      C14    4 C8  H141 H142 H143
CONECT      C15    4 C10 H151 H152 H153
CONECT      C17    4 N2  H171 H172 H173
CONECT      C16    4 N2  H161 H162 H163
CONECT      HO1    1 O1
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    TSN             44
HETSYN     TSN 7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7-OX
HETSYN   2 TSN O-2,4-HEPTADIENAMIDE
HETNAM     TSN TRICHOSTATIN A
FORMUL      TSN    C17 H22 N2 O3

RESIDUE   TSP     36
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  S3'  C2'  H3'
CONECT      S3'    2 C3' HS3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HS3'    1 S3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    TSP             36
HETNAM     TSP 3'-THIO-THYMIDINE-5'-PHOSPHATE
FORMUL      TSP    C10 H15 N2 O7 P1 S1

RESIDUE   TSR     23
CONECT      O1     1 CA
CONECT      CA     3 O1   N    CB
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
END   
HET    TSR             23
HETNAM     TSR 2-(1H-INDOL-3-YL)ACETAMIDE
FORMUL      TSR    C10 H10 N2 O1

RESIDUE   TSS     24
CONECT      N1     3 CA  HN11 HN12
CONECT      CA     4 N1   CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
END   
HET    TSS             24
HETSYN     TSS TRYPTAMINE
HETNAM     TSS 2-(1H-INDOL-3-YL)ETHANAMINE
FORMUL      TSS    C10 H12 N2

RESIDUE   TST     53
CONECT      S1     2 C1   C4
CONECT      C1     4 S1   C2   H11 H12A
CONECT      C2     4 C1   N1   H21  H22
CONECT      N1     3 C2   C3   S2
CONECT      C3     4 N1   C4   C5   H3
CONECT      C4     4 S1   C3   H41  H42
CONECT      C5     3 C3   N2   O1
CONECT      N2     3 C5   C6   HN2
CONECT      O1     1 C5
CONECT      C6     4 N2   C7   C8   H6
CONECT      C7     4 C6   C9   H71  H72
CONECT      C8     3 C6   O2   O3
CONECT      O2     2 C8   HO2
CONECT      O3     1 C8
CONECT      C9     4 C7   C10  C18  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      S2     4 N1   C11  O4   O5
CONECT      C11    3 S2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C14 H171 H172 H173
CONECT      O4     1 S2
CONECT      O5     1 S2
CONECT      C18    4 C9  H181 H182 H183
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    TST             53
HETSYN     TST (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC AC
HETSYN   2 TST ID-L-LEUCINE
HETNAM     TST 4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CA
HETNAM   2 TST RBONYL]-AMINO}-PENTANOIC ACID
FORMUL      TST    C18 H26 N2 O5 S2

RESIDUE   TSU     19
CONECT      S      4 O1   O2   O3   C1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      C1     3 S    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   H71  H72  H73
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    TSU             19
HETNAM     TSU PARA-TOLUENE SULFONATE
FORMUL      TSU    C7 H8 O3 S1

RESIDUE   TSX     54
CONECT      O13    1 C5
CONECT      C5     3 O13  N4   N6
CONECT      N4     3 C5   C31  C3
CONECT      C31    4 N4   C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32 H331 H332
CONECT      N6     3 C5   C41  C7
CONECT      C41    4 N6   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
CONECT      C7     3 N6   N12  C8
CONECT      N12    2 C7   C11
CONECT      C8     3 C7   C3   N9
CONECT      C3     3 N4   C8   O12
CONECT      O12    1 C3
CONECT      N9     3 C8   C11  H91
CONECT      C11    3 N12  N9   C14
CONECT      C14    4 C11  C21 H141 H142
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  N
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N      3 C24  C    HN1
CONECT      C      3 N    O    C4
CONECT      O      1 C
CONECT      C4     4 C    H41  H42  H43
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H91    1 N9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HN1    1 N
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    TSX             54
HETSYN     TSX 1-ALLYL-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE
HETNAM     TSX N-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-P
HETNAM   2 TSX URIN-8-YLMETHYL)-PHENYL]-ACETAMIDE
FORMUL      TSX    C21 H25 N5 O3

RESIDUE   TSZ     10
CONECT      C      3 N1   N2   S
CONECT      N1     3 C   HN11 HN12
CONECT      N2     3 C    N3   HN2
CONECT      N3     3 N2  HN31 HN32
CONECT      S      1 C
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    TSZ             10
HETSYN     TSZ THIOSEMICARBAZIDE
HETNAM     TSZ HYDRAZINECARBOTHIOAMIDE
FORMUL      TSZ    C1 H5 N3 S1

RESIDUE    TT     68
CONECT      P      4 O1P  O2P  O5'  OXT
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  C7
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5A  C6   C5T
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C6     4 N1   C5   C6T  H6
CONECT      C7     4 O3'  O5R H7C1 H7C2
CONECT      O5R    2 C7   C5R
CONECT      C5R    4 O5R  C4R H5R1 H5R2
CONECT      C4R    4 C5R  O4R  C3R  H4R
CONECT      O4R    2 C4R  C1R
CONECT      C3R    4 C4R  O3R  C2R  H3R
CONECT      O3R    2 C3R  HA
CONECT      C2R    4 C3R  C1R H2R1 H2R2
CONECT      C1R    4 O4R  C2R  N1T  H1R
CONECT      N1T    3 C1R  C2T  C6T
CONECT      C2T    3 N1T  O2T  N3T
CONECT      O2T    1 C2T
CONECT      N3T    3 C2T  C4T  H3T
CONECT      C4T    3 N3T  O4T  C5T
CONECT      O4T    1 C4T
CONECT      C5M    4 C5T H5M1 H5M2 H5M3
CONECT      C6T    4 C6   N1T  C5T  H6T
CONECT      C5T    4 C5   C4T  C5M  C6T
CONECT      OXT    2 P    HXT
xxCONECT      H1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H6T    1 C6T
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT      H4R    1 C4R
CONECT      H3R    1 C3R
CONECT      H1R    1 C1R
CONECT      HA     1 O3R
CONECT     H2R1    1 C2R
CONECT     H2R2    1 C2R
CONECT      H3T    1 N3T
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
xxCONECT      HXT    1 OXT
END   
HET    TT              68
HETNAM     TT  [(1R,3R,4S,9R,10S,12R,15AS,15BR,18BR,18CS)-10-HYDROXY-1
HETNAM   2 TT  5A,15B-DIMETHYL-13,15,16,18-TETRAOXOHEXADECAHYDRO-8H-9,
HETNAM   3 TT  12-EPOXY-1,4-METHANO-2,5,7-TRIOXA-12A,14,17,18A-TETRAAZ
HETNAM   4 TT  ACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-3-YL]METHYL DIHYD
HETNAM   5 TT  ROGEN PHOSPHATE
FORMUL      TT     C21 H29 N4 O13 P1

RESIDUE   TTA     45
CONECT      AS     4 C1   C7   C13  C19
CONECT      C1     3 AS   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 AS   C8   C12
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 AS   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 AS   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    TTA             45
HETNAM     TTA TETRAPHENYL-ARSONIUM
FORMUL      TTA    C24 H20 As1 1+

RESIDUE   TTB     54
CONECT      C      4 C2   H1   H2   H3A
CONECT      C2     3 C    C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C7   O    O1
CONECT      O      2 C8   HO
CONECT      O1     1 C8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   H10
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C22
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C15  C18  C19  C20
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C17  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C14  C21  C23  C24
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3A    1 C
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO     1 O
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    TTB             54
HETSYN     TTB TTNPB
HETNAM     TTB 4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTH
HETNAM   2 TTB ALEN-2-YL)PROP-1-ENYL]BENZOIC ACID
FORMUL      TTB    C24 H28 O2

RESIDUE   TTC     54
CONECT      C25    4 C31  C21 H251 H252
CONECT      C31    4 C25 H311 H312 H313
CONECT      C21    4 C25  O24  C16  C20
CONECT      O24    2 C21 H241
CONECT      C16    3 C21  C15  C17
CONECT      C20    3 C21  O23  O22
CONECT      C15    3 C16  C14  C19
CONECT      C17    3 C16  C13 H171
CONECT      O23    1 C20
CONECT      O22    2 C20  C19
CONECT      C14    3 C15  O18  N12
CONECT      C19    4 C15  O22 H191 H192
CONECT      C13    3 C17  N12  C9
CONECT      O18    1 C14
CONECT      N12    3 C14  C13  C11
CONECT      C9     3 C13  C8   N10
CONECT      C11    4 N12  C8  H111 H112
CONECT      C8     3 C9   C11  C7
CONECT      N10    2 C9   C5
CONECT      C7     3 C8   C6   H71
CONECT      C5     3 N10  C6   C4
CONECT      C6     3 C7   C5   C1
CONECT      C4     3 C5   C3   H41
CONECT      C1     3 C6   C2   C27
CONECT      C3     3 C4   C2   H31
CONECT      C2     3 C1   C3   O26
CONECT      C27    4 C1   N28 H271 H272
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28 H291 H292 H293
CONECT      C30    4 N28 H301 H302 H303
CONECT      O26    2 C2  H261
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H241    1 O24
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H71    1 C7
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H261    1 O26
END   
HET    TTC             54
HETSYN     TTC TOPOTECAN, HYCAMTIN
HETNAM     TTC (S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H
HETNAM   2 TTC -PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12
HETNAM   3 TTC H)-DIONE
FORMUL      TTC    C23 H23 N3 O5

RESIDUE   TTD     69
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4R  H5' H5''
CONECT      C4R    4 C5'  O4'  C3R  H4R
CONECT      O4'    2 C4R  C1'
CONECT      C3R    4 C4R  O3R  C2'  H3R
CONECT      O3R    2 C3R  PB
CONECT      C2'    4 C3R  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5A  C6   C5T
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C6     4 N1   C5   C6T  H6
CONECT      PB     4 O3R  O5P  O4P  O5R
CONECT      O5P    1 PB
CONECT      O4P    2 PB   H4P
CONECT      O5R    2 PB   C5R
CONECT      C5R    4 O5R  C4' H5R1 H5R2
CONECT      O4R    2 C1R  C4'
CONECT      C2R    4 C1R  C3' H2R1 H2R2
CONECT      C1R    4 O4R  C2R  N1T  H1R
CONECT      N1T    3 C1R  C2T  C6T
CONECT      C2T    3 N1T  O2T  N3T
CONECT      O2T    1 C2T
CONECT      N3T    3 C2T  C4T  HT
CONECT      C4T    3 N3T  O4T  C5T
CONECT      O4T    1 C4T
CONECT      C5T    4 C5   C4T  C5M  C6T
CONECT      C5M    4 C5T  H71  H72  H73
CONECT      C6T    4 C6   N1T  C5T  H6T
CONECT      C4'    4 C5R  O4R  C3'  H4'
CONECT      C3'    4 C2R  C4'  O3'  H1
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4R    1 C4R
CONECT      H3R    1 C3R
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H6     1 C6
xxCONECT      H4P    1 O4P
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     H2R1    1 C2R
CONECT     H2R2    1 C2R
CONECT      H1R    1 C1R
CONECT      HT     1 N3T
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6T    1 C6T
CONECT      H4'    1 C4'
CONECT      H1     1 C3'
CONECT     HO3'    1 O3'
END   
HET    TTD             69
HETSYN     TTD [(3S,4S,9S,10R,12R,15AR,18BS,18CS)-3,7-DIHYDROXY-15A,15
HETSYN   2 TTD B-DIMETHYL-7-OXIDO-13,15,16,18-TETRAOXOHEXADECAHYDRO-1H
HETSYN   3 TTD -1,4-EPOXY-9,12-METHANO-6,8,11-TRIOXA-12A,14,17,18A-TET
HETSYN   4 TTD RAAZA-7-PHOSPHACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-10-
HETSYN   5 TTD YL]METHYL DIHYDROGEN PHOSPHATE
HETNAM     TTD CIS-SYN CYCLOBUTANE THYMINE DIMER
FORMUL      TTD    C20 H28 N4 O15 P2

RESIDUE   TTE     48
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  CC
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      CC     4 PB   PG  HCC1 HCC2
CONECT      PG     4 CC   O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      HN3    1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    TTE             48
HETNAM     TTE PHOSPHOMETHYL PHOSPHONIC ACID DEOXYTHYMIDYLATE ESTER
FORMUL      TTE    C11 H19 N2 O13 P3

RESIDUE   TTF     19
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   S1   C5
CONECT      S1     2 C3   C4
CONECT      C4     3 C1   S1   H4
CONECT      C5     3 C3   O1   C6
CONECT      O1     1 C5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   O2
CONECT      C8     4 C7   F1   F2   F3
CONECT      O2     1 C7
CONECT      F1     1 C8
CONECT      F2     1 C8
CONECT      F3     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    TTF             19
HETSYN     TTF 2-THENOYLTRIFLUOROACETONE
HETNAM     TTF 4,4,4-TRIFLUORO-1-THIEN-2-YLBUTANE-1,3-DIONE
FORMUL      TTF    C8 H5 F3 O2 S1

RESIDUE   TTG     57
CONECT      C25    4 C31  C21 H251 H252
CONECT      C31    4 C25 H311 H312 H313
CONECT      C21    4 C25  O24  C16  C20
CONECT      O24    2 C21 H241
CONECT      C16    3 C21  C15  C17
CONECT      C20    3 C21  O23  O22
CONECT      C15    3 C16  C14  C19
CONECT      C17    3 C16  C13 H171
CONECT      O23    1 C20
CONECT      O22    2 C20 H22O
CONECT      C14    3 C15  O18  N12
CONECT      C19    4 C15  O19 H191 H192
CONECT      C13    3 C17  N12  C9
CONECT      O18    1 C14
CONECT      N12    3 C14  C13  C11
CONECT      C9     3 C13  C8   N10
CONECT      C11    4 N12  C8  H111 H112
CONECT      C8     3 C9   C11  C7
CONECT      N10    2 C9   C5
CONECT      C7     3 C8   C6   H71
CONECT      C5     3 N10  C6   C4
CONECT      C6     3 C7   C5   C1
CONECT      C4     3 C5   C3   H41
CONECT      C1     3 C6   C2   C27
CONECT      C3     3 C4   C2   H31
CONECT      C2     3 C1   C3   O26
CONECT      C27    4 C1   N28 H271 H272
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28 H291 H292 H293
CONECT      C30    4 N28 H301 H302 H303
CONECT      O26    2 C2  H261
CONECT      O19    2 C19 H19O
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H241    1 O24
CONECT     H171    1 C17
xxCONECT     H22O    1 O22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H71    1 C7
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H261    1 O26
CONECT     H19O    1 O19
END   
HET    TTG             57
HETSYN     TTG HYDROLYZED PRODUCT OF TOPOTECAN
HETNAM     TTG 2-(1-DIMETHYLAMINOMETHYL-2-HYDROXY-8-HYDROXYMETHYL-9-OX
HETNAM   2 TTG O-9,11-DIHYDRO-INDOLIZINO[1,2-B]QUINOLIN-7-YL)-2-HYDROX
HETNAM   3 TTG Y-BUTYRIC ACID
FORMUL      TTG    C23 H25 N3 O6

RESIDUE   TTH     54
CONECT      C20    4 C18 H201 H202 H203
CONECT      C19    4 C18 H191 H192 H193
CONECT      C18    3 C20  C19  C17
CONECT      C17    3 C18  C16  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    3 C14  C15  C12
CONECT      C15    4 C16  C13 H151 H152
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C8  HC91 HC92
CONECT      C8     3 C9   C10  C7
CONECT      C10    4 C8  H101 H102 H103
CONECT      C7     3 C8   C6   HC7
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C5     4 C6   C3  HC51 HC52
CONECT      C3     3 C5   C4   C2
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      C2     3 C3   C1   HC2
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HC7    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HC2    1 C2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
END   
HET    TTH             54
HETNAM     TTH 2,6,10,14-TETRAMETHYL-HEXADECA-2,6,10,14-TETRAENE
FORMUL      TTH    C20 H34

RESIDUE   TTL     25
CONECT      OAB    2 CAL  HAB
CONECT      CAL    4 OAB  CAJ  CAK  HAL
CONECT      CAJ    3 CAL  CAF  CAI
CONECT      CAF    3 CAJ  CAD  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAI  HAE
CONECT      CAI    3 CAJ  CAE  CAG
CONECT      CAG    4 CAI  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAK HAH1 HAH2
CONECT      CAK    4 CAL  CAH  NAA  HAK
CONECT      NAA    3 CAK HAA1 HAA2
CONECT      HAB    1 OAB
CONECT      HAL    1 CAL
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAK    1 CAK
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    TTL             25
HETSYN     TTL TRANS-(1S,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHT
HETSYN   2 TTL HALENE, TRANS-(1S,2S)-2-AMINO-1-TETRALOL
HETNAM     TTL TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL
FORMUL      TTL    C10 H13 N1 O1

RESIDUE   TTM     42
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C1Q  C4
CONECT      C1Q    4 N3   C2Q  H1Q  H2Q
CONECT      C2Q    4 C1Q  H2   H3Q  H4Q
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H1Q    1 C1Q
CONECT      H2Q    1 C1Q
CONECT      H2     1 C2Q
CONECT      H3Q    1 C2Q
CONECT      H4Q    1 C2Q
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    TTM             42
HETNAM     TTM N3-ETHYL-THYMIDINE-5'-MONOPHOSPHATE
FORMUL      TTM    C12 H19 N2 O8 P1

RESIDUE   TTN     10
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   O3   H2
CONECT      C3     3 C2   O4   O5
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      O3     2 C2   HO3
CONECT      O4     1 C3
CONECT      O5     1 C3
CONECT      H2     1 C2
CONECT      HO3    1 O3
END   
HET    TTN             10
HETNAM     TTN TARTRONATE
FORMUL      TTN    C3 H2 O5 2-

RESIDUE   TTO     47
CONECT      AS     4 C1   C7   C13  C19
CONECT      C1     3 AS   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 AS   C8   C12
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 AS   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 AS   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O1
CONECT      C22    3 C21  C23  O2
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O1     2 C21  HO1
CONECT      O2     2 C22  HO2
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    TTO             47
HETNAM     TTO (3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM
FORMUL      TTO    C24 H20 As1 O2 1+

RESIDUE   TTP     46
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      H6     1 C6
END   
HET    TTP             46
HETNAM     TTP THYMIDINE-5'-TRIPHOSPHATE
FORMUL      TTP    C10 H17 N2 O14 P3

RESIDUE   TTQ     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  O2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  N2
CONECT      O2     2 CZ2  HO2
CONECT      N2     3 CH2 HN21 HN22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HO2    1 O2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HXT    1 OXT
END   
HET    TTQ             30
HETNAM     TTQ 6-AMINO-7-HYDROXY-L-TRYPTOPHAN
FORMUL      TTQ    C11 H13 N3 O3

RESIDUE   TTR     30
CONECT      CM     4 CA   CL   HM1  HM2
CONECT      CA     4 CM   CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  CL
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CJ1  CE2
CONECT      CJ1    3 NE1  OJ1  CN1
CONECT      OJ1    1 CJ1
CONECT      CN1    4 CJ1  HN1  HN2  HN3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CL     3 CM   CD1  OL
CONECT      OL     1 CL
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HN1    1 CN1
CONECT      HN2    1 CN1
CONECT      HN3    1 CN1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
END   
HET    TTR             30
HETNAM     TTR 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE
FORMUL      TTR    C14 H13 N1 O2

RESIDUE   TTS     42
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   OD1  CE1
CONECT      OD1    1 CD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  NE2  CZ
CONECT      NE2    2 CE2  C1
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    3 C2'  C6'  C2
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C3'  C5'  O1
CONECT      C2     4 C1'  C1   H21  H22
CONECT      C1     4 NE2  C2   H11  H12
CONECT      O1     2 C4'  HO1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    TTS             42
HETNAM     TTS 3-((3E)-4-HYDROXY-3-{[2-(4-HYDROXYPHENYL)ETHYL]IMINO}-6
HETNAM   2 TTS -OXOCYCLOHEXA-1,4-DIEN-1-YL)ALANINE
FORMUL      TTS    C17 H18 N2 O5

RESIDUE   TTX     60
CONECT      C7     4 N1   H71  H72  H73
CONECT      N1     3 C7   C15  C6
CONECT      C15    3 N1   C16  C14
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21 H221
CONECT      C21    3 C22  C20 H211
CONECT      C20    3 C21  C19 H201
CONECT      C19    3 C20  C18 H191
CONECT      C18    3 C17  C19 H181
CONECT      C6     3 N1   O1   C5
CONECT      O1     1 C6
CONECT      C5     4 C6   C4   N2   H51
CONECT      C4     4 C5   C2   H41  H42
CONECT      C2     4 C4   C1   C3   H21
CONECT      C1     4 C2   H11  H12  H13
CONECT      C3     4 C2   H31  H32  H33
CONECT      N2     3 C5   C8  HN21
CONECT      C8     3 N2   O2   C9
CONECT      O2     1 C8
CONECT      C9     4 C8   C10  N3   H91
CONECT      C10    4 C9  H101 H102 H103
CONECT      N3     3 C9   C11  C12
CONECT      C11    4 N3  H111 H112 H113
CONECT      C12    3 N3   O3   C13
CONECT      O3     1 C12
CONECT      C13    4 C12  N4  H131 H132
CONECT      N4     3 C13  C14 HN41
CONECT      C14    3 C15  N4   O4
CONECT      O4     1 C14
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H161    1 C16
CONECT     H221    1 C22
CONECT     H211    1 C21
CONECT     H201    1 C20
CONECT     H191    1 C19
CONECT     H181    1 C18
CONECT      H51    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H21    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT     HN21    1 N2
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN41    1 N4
END   
HET    TTX             60
HETSYN     TTX 0
HETNAM     TTX TENTOXIN
FORMUL      TTX    C22 H30 N4 O4

RESIDUE   TTZ     47
CONECT      O7     2 C7   H7
CONECT      C7     4 O7   C5  H7C1 H7C2
CONECT      C5     4 C7   O5   C4   C6
CONECT      O5     2 C5   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   S1   C6   H2
CONECT      S1     2 C2   C1
CONECT      C6     4 C5   C2   N1   H6
CONECT      N1     2 C6   C1
CONECT      C1     3 S1   N1   N1'
CONECT      N1'    3 C1   C1'  H1'
CONECT      C1'    4 N1'  C2'  O5'  HC
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HD
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6'  H6'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  HE
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  HF
CONECT      H7     1 O7
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H5     1 O5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      H1'    1 N1'
CONECT      HC     1 C1'
CONECT      H2'    1 C2'
CONECT      HD     1 O2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H4'    1 C4'
CONECT      H6'    1 O6'
CONECT      HE     1 O4'
CONECT      HF     1 O3'
END   
HET    TTZ             47
HETNAM     TTZ N-[(3AS,4R,5S,6S,6AS)-4,5,6-TRIHYDROXY-4-(HYDROXYMETHYL
HETNAM   2 TTZ )-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]THIAZOL-2-Y
HETNAM   3 TTZ L]-ALPHA-D-GLUCOPYRANOSYLAMINE
FORMUL      TTZ    C13 H22 N2 O9 S1

RESIDUE   TUD     79
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      O25    1 C24
CONECT      C24    3 C23  O25  N26
CONECT      N26    3 C24  C25  H26
CONECT      C25    4 N26  C26 H251 H252
CONECT      C26    4 C25  S27 H261 H262
CONECT      S27    4 C26  O28  O29  O30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      O30    2 S27  H30
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 N26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H30    1 O30
END   
HET    TUD             79
HETSYN     TUD 2-(((3ALPHA,5BETA,7ALPHA)-3,7-DIHYDROXY-24-OXOCHOLAN-24
HETSYN   2 TUD -YL)AMINO)ETHANESULFONIC ACID; TAUROCHENODEOXYCHOLATE
HETNAM     TUD TAUROCHENODEOXYCHOLIC ACID
FORMUL      TUD    C26 H45 N1 O6 S1

RESIDUE   TUX     71
CONECT      C3G    4 C4G  C2G  O3G  H3G
CONECT      C4G    4 C3G  C5G  O4G  H4G
CONECT      C5G    4 C4G  O5G  C6G  H5G
CONECT      C2G    4 C3G  C1G  CZH  H2G
CONECT      C1G    4 C2G  O5G H1G1 H1G2
CONECT      O5G    2 C5G  C1G
CONECT      O3G    2 C3G  C1A
CONECT      O1A    1 C1A
CONECT      C1A    3 O3G  O1A  C2A
CONECT      C2A    4 C1A  C3A H2A2 H2A3
CONECT      C3A    4 C2A  C4A H3A3 H3A2
CONECT      C4A    4 C3A  C5A H4A2 H4A3
CONECT      C5A    4 C4A  C6A H5A3 H5A2
CONECT      C6A    4 C5A  C7A H6A2 H6A3
CONECT      C7A    4 C6A  C8A H7A3 H7A2
CONECT      C8A    4 C7A  C9A H8A2 H8A3
CONECT      C9A    4 C8A  CAA H9A3 H9A2
CONECT      CAA    4 C9A  CBA HAA2 HAA3
CONECT      CBA    4 CAA  CCA HBA3 HBA2
CONECT      CCA    4 CBA  CDA HCA2 HCA3
CONECT      CDA    4 CCA  CEA HDA3 HDA2
CONECT      CEA    4 CDA HEA1 HEA2 HEA3
CONECT      CZH    4 C2G  CYH HZH2 HZH3
CONECT      CYH    3 CZH  OYH  NXH
CONECT      OYH    1 CYH
CONECT      NXH    3 CYH  OXH HNH1
CONECT      OXH    2 NXH HOH1
CONECT      O4G    2 C4G HOG4
CONECT      C6G    4 C5G  O6G H6G2 H6G3
CONECT      O6G    2 C6G HOG6
CONECT      H3G    1 C3G
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT      H2G    1 C2G
CONECT     H1G1    1 C1G
CONECT     H1G2    1 C1G
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H3A3    1 C3A
CONECT     H3A2    1 C3A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5A3    1 C5A
CONECT     H5A2    1 C5A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A3    1 C7A
CONECT     H7A2    1 C7A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT     H9A3    1 C9A
CONECT     H9A2    1 C9A
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HBA3    1 CBA
CONECT     HBA2    1 CBA
CONECT     HCA2    1 CCA
CONECT     HCA3    1 CCA
CONECT     HDA3    1 CDA
CONECT     HDA2    1 CDA
CONECT     HEA1    1 CEA
CONECT     HEA2    1 CEA
CONECT     HEA3    1 CEA
CONECT     HZH2    1 CZH
CONECT     HZH3    1 CZH
CONECT     HNH1    1 NXH
CONECT     HOH1    1 OXH
CONECT     HOG4    1 O4G
CONECT     H6G2    1 C6G
CONECT     H6G3    1 C6G
CONECT     HOG6    1 O6G
END   
HET    TUX             71
HETSYN     TUX TU-514
HETNAM     TUX 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-
HETNAM   2 TUX 3-O-MYRISTOYL-D-GLUCITOL
FORMUL      TUX    C22 H41 N1 O7

RESIDUE   TWN     67
CONECT      OAG    1 CAE
CONECT      CAE    3 OAG  OAI  CAL
CONECT      OAI    2 CAE  CAJ
CONECT      CAJ    4 OAI  CAM HAJ1 HAJ2
CONECT      CAM    4 CAJ  CAH HAM1 HAM2
CONECT      CAH    4 CAM  CAO  CAB  HAH
CONECT      CAO    4 CAH HAO1 HAO2 HAO3
CONECT      CAB    4 CAH  OAA  CAC  HAB
CONECT      OAA    2 CAB  CAD
CONECT      CAD    4 OAA  CAF HAD1 HAD2
CONECT      CAF    4 CAD  CAN  CAC  HAF
CONECT      CAN    4 CAF HAN1 HAN2 HAN3
CONECT      CAC    4 CAB  CAF  CAK  HAC
CONECT      CAK    4 CAC HAK1 HAK2 HAK3
CONECT      CAL    4 CAE  CAP HAL1 HAL2
CONECT      CAP    4 CAL  CAW HAP1 HAP2
CONECT      CAW    4 CAP  CAS HAW1 HAW2
CONECT      CAS    4 CAW  CAX HAS1 HAS2
CONECT      CAX    4 CAS  CAT HAX1 HAX2
CONECT      CAT    4 CAX  CAU HAT1 HAT2
CONECT      CAU    4 CAT  CAV HAU1 HAU2
CONECT      CAV    4 CAU  CAR HAV1 HAV2
CONECT      CAR    4 CAV  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAY HAQ1 HAQ2
CONECT      CAY    4 CAQ HAY1 HAY2 HAY3
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAH    1 CAH
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAO3    1 CAO
CONECT      HAB    1 CAB
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAF    1 CAF
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      HAC    1 CAC
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
END   
HET    TWN             67
HETNAM     TWN (3S)-3-[(2S,3S,4R)-3,4-DIMETHYLTETRAHYDROFURAN-2-YL]BUT
HETNAM   2 TWN YL LAURATE
FORMUL      TWN    C22 H42 O3

RESIDUE   TWT     68
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    TWT             68
HETNAM     TWT DOCOSANE
FORMUL      TWT    C22 H46

RESIDUE   TX4     26
CONECT      O7     1 P
CONECT      P      4 O7   O5   O6   O4
CONECT      O5     2 P    HO5
CONECT      O6     2 P    HO6
CONECT      O4     2 P    C4
CONECT      C4     4 O4   C3   H41  H42
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O1   N    H1
CONECT      O1     2 C1   HO1
CONECT      N      3 C1   ON   HN
CONECT      ON     2 N    HON
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      HN     1 N
CONECT      HON    1 ON
END   
HET    TX4             26
HETNAM     TX4 L-THREONOHYDROXAMATE 4-PHOSPHATE
FORMUL      TX4    C4 H12 N1 O8 P1

RESIDUE   TX5     70
CONECT      O2     2 C3   HO2
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      O1     2 C1   HO1
CONECT      C23    2 C22  C24
CONECT      C24    2 C23  C25
CONECT      C25    4 C24  C27  C26  O3
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      O3     2 C25  HO3
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HO1    1 O1
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO3    1 O3
END   
HET    TX5             70
HETSYN     TX5 19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3, TX522
HETNAM     TX5 (1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6
HETNAM   2 TX5 -METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-YLIDEN
HETNAM   3 TX5 E)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL
FORMUL      TX5    C27 H40 O3

RESIDUE   TXD     75
CONECT      O7N    1 C7N
CONECT      C7N    3 O7N  N7N  C3N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C3N    4 C7N  C2N  C4N  H3N
CONECT      C2N    4 C3N  N1N H2N1 H2N2
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    4 C5N  N1N H6N1 H6N2
CONECT      N1N    3 C2N  C6N C1'A
CONECT     C1'A    4 N1N O4'A C2'A H1'A
CONECT     O4'A    2C1'A C4'A
CONECT     C2'A    4C1'A O2'A C3'A H2'A
CONECT     O2'A    2C2'A HO2A
CONECT     C3'A    4C2'A O3'A C4'A H3'A
CONECT     O3'A    2C3'A HO3A
CONECT     C4'A    4O4'A C3'A C5'A H4'A
CONECT     C5'A    4C4'A O5'A H5'1 H5'2
CONECT     O5'A    2C5'A  PN
CONECT      PN     4O5'A  O1N  O2N  O3
CONECT      O1N    1 PN
CONECT      O2N    2 PN  HO2N
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O2P  O1P  O5'
CONECT      O2P    2 PA  HO2P
CONECT      O1P    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'A H5'B
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  O4'  N9A  H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9A    3 C1'  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT     H2N1    1 C2N
CONECT     H2N2    1 C2N
CONECT     H6N1    1 C6N
CONECT     H6N2    1 C6N
CONECT      H3N    1 C3N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT     H1'A    1C1'A
CONECT     H2'A    1C2'A
CONECT     HO2A    1O2'A
CONECT     H3'A    1C3'A
CONECT     HO3A    1O3'A
CONECT     H4'A    1C4'A
CONECT     H5'1    1C5'A
CONECT     H5'2    1C5'A
xxCONECT     HO2N    1 O2N
xxCONECT     HO2P    1 O2P
CONECT     H5'A    1 C5'
CONECT     H5'B    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
END   
HET    TXD             75
HETNAM     TXD 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
FORMUL      TXD    C21 H31 N7 O14 P2

RESIDUE   TXF     62
CONECT      O29    2 C26  H29
CONECT      C26    3 O29  C25  C27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C23  H28
CONECT      C23    3 C24  C28  C11
CONECT      C11    3 C23  C12  C8
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  H16
CONECT      C8     3 C11  C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C5   H10
CONECT      C5     3 C6   C10  O4
CONECT      O4     2 C5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   N1  H21A H22A
CONECT      N1     3 C2   C31  C30
CONECT      C31    4 N1  H311 H312 H313
CONECT      C30    4 N1  H301 H302 H303
CONECT      H29    1 O29
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 O16
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    TXF             62
HETSYN     TXF GSK5182
HETNAM     TXF (Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY-
HETNAM   2 TXF 2-PHENYLPENT-1-ENYL)PHENOL
FORMUL      TXF    C27 H31 N1 O3

RESIDUE   TXL    111
CONECT      C1     4 C2   C14  C15  O1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   C8   H3
CONECT      C4     4 C3   C5   C20  O3
CONECT      C5     4 C4   C6   O4   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   O5   H7
CONECT      C8     4 C3   C7   C9   C19
CONECT      C9     3 C8   C10  O6
CONECT      C10    4 C9   C11  O7   H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  C18
CONECT      C13    4 C12  C14  O8   H13
CONECT      C14    4 C1   C13 H141 H142
CONECT      C15    4 C1   C11  C16  C17
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    4 C12 H181 H182 H183
CONECT      C19    4 C8  H191 H192 H193
CONECT      C20    4 C4   O4  H201 H202
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   C35
CONECT      O3     2 C4   C42
CONECT      O4     2 C5   C20
CONECT      O5     2 C7   HO5
CONECT      O6     1 C9
CONECT      O7     2 C10  HO7
CONECT      O8     2 C13  C21
CONECT      C21    3 O8   O9   C22
CONECT      O9     1 C21
CONECT      C22    4 C21  O10  C23  H22
CONECT      O10    2 C22  HO0
CONECT      C23    4 C22  C24  N1   H23
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      N1     3 C23  C30  HN1
CONECT      C30    3 N1   O11  O12
CONECT      O11    1 C30
CONECT      O12    2 C30  C31
CONECT      C31    4 O12  C32  C33  C34
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C31 H331 H332 H333
CONECT      C34    4 C31 H341 H342 H343
CONECT      C35    3 O2   O13  C36
CONECT      O13    1 C35
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      C42    3 O3   O14  C43
CONECT      O14    1 C42
CONECT      C43    4 C42 H431 H432 H433
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      HO7    1 O7
CONECT      H22    1 C22
CONECT      HO0    1 O10
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HN1    1 N1
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    TXL            111
HETNAM     TXL TAXOTERE
FORMUL      TXL    C43 H53 N1 O14

RESIDUE   TXP     80
CONECT      O2N    2 PN  HO2N
CONECT      PN     4 O2N  O1N O5'A  O3
CONECT      O1N    1 PN
CONECT     O5'A    2 PN  C5'A
CONECT     C5'A    4O5'A C4'A H5'1 H5'2
CONECT     C4'A    4C5'A C3'A O4'A H4'A
CONECT     C3'A    4C4'A O3'A C2'A H3'A
CONECT     O3'A    2C3'A HO3A
CONECT     C2'A    4C3'A O2'A C1'A H2'A
CONECT     O2'A    2C2'A HO2'
CONECT     C1'A    4C2'A  N1N O4'A H1'A
CONECT      N1N    3C1'A  C6N  C2N
CONECT      C6N    4 N1N  C5N H6N1 H6N2
CONECT      C5N    3 C6N  C4N  H5N
CONECT      C4N    3 C5N  C3N  H4N
CONECT      C3N    4 C4N  C7N  C2N  H3N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C2N    4 N1N  C3N H2N1 H2N2
CONECT     O4'A    2C4'A C1'A
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'A H5'B
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      O2'    2 C2'  P2
CONECT      P2     4 O2'  OP3  OP2  OP1
CONECT      OP3    2 P2  HOP3
CONECT      OP2    2 P2  HOP2
CONECT      OP1    1 P2
CONECT      N9A    3 C1'  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
xxCONECT     HO2N    1 O2N
CONECT     H5'1    1C5'A
CONECT     H5'2    1C5'A
CONECT     H4'A    1C4'A
CONECT     H3'A    1C3'A
CONECT     HO3A    1O3'A
CONECT     H2'A    1C2'A
CONECT     HO2'    1O2'A
CONECT     H1'A    1C1'A
CONECT     H6N1    1 C6N
CONECT     H6N2    1 C6N
CONECT      H5N    1 C5N
CONECT      H4N    1 C4N
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT     H2N1    1 C2N
CONECT     H2N2    1 C2N
CONECT      H3N    1 C3N
xxCONECT     HO2A    1 O2A
CONECT     H5'A    1 C5'
CONECT     H5'B    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
END   
HET    TXP             80
HETNAM     TXP 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHO
HETNAM   2 TXP SPHATE
FORMUL      TXP    C21 H32 N7 O17 P3

RESIDUE   TYA     58
CONECT      OPP    2 P    C
CONECT      P      4 OPP  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      NH2    3 CA   HN1  HN2
CONECT      CA     4 NH2  C    CB   HA
CONECT      C      4 OPP  CA   H1   H2A
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      HN1    1 NH2
CONECT      HN2    1 NH2
CONECT      HA     1 CA
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
END   
HET    TYA             58
HETNAM     TYA PHOSPHORIC ACID 2-AMINO-3-(4-HYDROXY-PHENYL)-PROPYL EST
HETNAM   2 TYA ER ADENOSIN-5'YL ESTER
FORMUL      TYA    C19 H24 N6 O8 P1 1-

RESIDUE   TYB     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
END   
HET    TYB             23
HETNAM     TYB TYROSINAL
FORMUL      TYB    C9 H11 N1 O2

RESIDUE   TYC     25
CONECT      N      3 CA   H0   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      OH     2 CZ   HH
CONECT      CZ     3 CE1  CE2  OH
CONECT      NXT    3 C   HT21 HT22
CONECT      H0     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT     HT21    1 NXT
CONECT     HT22    1 NXT
END   
HET    TYC             25
HETNAM     TYC L-TYROSINAMIDE
FORMUL      TYC    C9 H12 N2 O2

RESIDUE   TYD     41
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5M
CONECT      H52    1 C5M
CONECT      H53    1 C5M
CONECT      H6     1 C6
END   
HET    TYD             41
HETNAM     TYD THYMIDINE-5'- DIPHOSPHATE
FORMUL      TYD    C10 H16 N2 O11 P2

RESIDUE   TYI     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   I1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   I2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      I1     1 CE1
CONECT      I2     1 CE2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    TYI             24
HETNAM     TYI 3,5-DIIODOTYROSINE
FORMUL      TYI    C9 H9 I2 N1 O3

RESIDUE   TYK    141
CONECT      C19    4 C20  C6  H191 H192
CONECT      C20    3 C19  O20  H20
CONECT      O20    1 C20
CONECT      C1     3 C2   O1   O15
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C18  H4
CONECT      C5     4 C4   C6   O1A  H5
CONECT      C6     4 C19  C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C21  H8
CONECT      C9     3 C8   C10  O9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C22
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15  C23  H14
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C4  H181 H182 H183
CONECT      C21    4 C8  H211 H212 H213
CONECT      C22    4 C12 H221 H222 H223
CONECT      C23    4 C14  O1C H231 H232
CONECT      O1     1 C1
CONECT      O3     2 C3   H03
CONECT      O9     1 C9
CONECT      O15    2 C1   C15
CONECT      C1A    4 C2A  O1A  O5A HC1A
CONECT      C2A    4 C1A  C3A  O2A HC2A
CONECT      C3A    4 C2A  C4A  N3A HC3A
CONECT      C4A    4 C3A  C5A  O4A HC4A
CONECT      C5A    4 C4A  C6A  O5A HC5A
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      C7A    4 N3A H7A1 H7A2 H7A3
CONECT      C8A    4 N3A H8A1 H8A2 H8A3
CONECT      O1A    2 C5   C1A
CONECT      O2A    2 C2A H02A
CONECT      N3A    3 C3A  C7A  C8A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      C1B    4 O4A  C2B  O5B HC1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  C7B  O3B
CONECT      C4B    4 C3B  C5B  O4B HC4B
CONECT      C5B    4 C4B  C6B  O5B HC5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      C7B    4 C3B H7B1 H7B2 H7B3
CONECT      O3B    2 C3B H03B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT      C1C    4 C2C  O1C  O5C HC1C
CONECT      C2C    4 C1C  C3C  O2C HC2C
CONECT      C3C    4 C2C  C4C  O3C HC3C
CONECT      C4C    4 C3C  C5C  O4C HC4C
CONECT      C5C    4 C4C  C6C  O5C HC5C
CONECT      C6C    4 C5C H6C1 H6C2 H6C3
CONECT      C7C    4 O2C H7C1 H7C2 H7C3
CONECT      C8C    4 O3C H8C1 H8C2 H8C3
CONECT      O1C    2 C23  C1C
CONECT      O2C    2 C2C  C7C
CONECT      O3C    2 C3C  C8C
CONECT      O4C    2 C4C H04C
CONECT      O5C    2 C1C  C5C
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H03    1 O3
CONECT     HC1A    1 C1A
CONECT     HC2A    1 C2A
CONECT     HC3A    1 C3A
CONECT     HC4A    1 C4A
CONECT     HC5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT     H02A    1 O2A
CONECT     HC1B    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     HC4B    1 C4B
CONECT     HC5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H7B3    1 C7B
CONECT     H03B    1 O3B
CONECT     HO4B    1 O4B
CONECT     HC1C    1 C1C
CONECT     HC2C    1 C2C
CONECT     HC3C    1 C3C
CONECT     HC4C    1 C4C
CONECT     HC5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H6C3    1 C6C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT     H7C3    1 C7C
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
CONECT     H8C3    1 C8C
CONECT     H04C    1 O4C
END   
HET    TYK            141
HETNAM     TYK TYLOSIN
FORMUL      TYK    C46 H77 N1 O17

RESIDUE   TYL     20
CONECT      C1     3 C2   C6   N
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C1   C    HN
CONECT      C      3 N    CM   O
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      O4     2 C4   HO4
CONECT      O      1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN     1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HO4    1 O4
END   
HET    TYL             20
HETNAM     TYL N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL)
FORMUL      TYL    C8 H9 N1 O2

RESIDUE   TYM     61
CONECT      P      4 O1P  O2P  O5'  OPP
CONECT      O1P    2 P   H1PO
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2' H1'C
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   HC8
CONECT      C2'    4 C1'  O2'  C3' H2'C
CONECT      O2'    2 C2' H2'O
CONECT      C3'    4 C4'  C2'  O3' H3'C
CONECT      O3'    2 C3' H3'O
CONECT      NH3    3 CA  HH31 HH32
CONECT      CA     4 NH3  CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3 HE3C
CONECT      CD1    3 CG   NE1 HD1C
CONECT      NE1    3 CE2  CD1 HE1N
CONECT      CZ2    3 CE2  CH2 HZ2C
CONECT      CZ3    3 CE3  CH2 HZ3C
CONECT      CH2    3 CZ2  CZ3 HH2C
CONECT      C      3 CA   O    OPP
CONECT      O      1 C
CONECT      OPP    2 P    C
xxCONECT     H1PO    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H1'C    1 C1'
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC8    1 C8
CONECT     H2'C    1 C2'
CONECT     H2'O    1 O2'
CONECT     H3'C    1 C3'
CONECT     H3'O    1 O3'
CONECT     HH31    1 NH3
CONECT     HH32    1 NH3
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HE3C    1 CE3
CONECT     HD1C    1 CD1
CONECT     HE1N    1 NE1
CONECT     HZ2C    1 CZ2
CONECT     HZ3C    1 CZ3
CONECT     HH2C    1 CH2
END   
HET    TYM             61
HETNAM     TYM TRYPTOPHANYL-5'AMP
FORMUL      TYM    C21 H24 N7 O8 P1

RESIDUE   TYN     39
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OC
CONECT      OC     2 CZ   C5
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O1     2 N1   N2
CONECT      N1     3 O1   C1   HN1
CONECT      N2     3 O1   C6   HN2
CONECT      N3     3 C2  HN31 HN32
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 N3   C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 OC   C4   C6
CONECT      C6     3 N2   C1   C5
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    TYN             39
HETNAM     TYN AMINOBENZOFURAZAN-O-TYROSINE
FORMUL      TYN    C15 H16 N4 O4

RESIDUE   TYO     28
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  OE1  HE1
CONECT      OE1    2 CE1 HOE1
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  OH   HZ
CONECT      OH     2 CZ   OH1
CONECT      OH1    2 OH  HOH1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT     HOE1    1 OE1
CONECT     HD21    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     HOH1    1 OH1
CONECT      HXT    1 OXT
END   
HET    TYO             28
HETNAM     TYO (4Z,6E)-2-AMINO-7-HYDROPEROXY-4-[(E)-2-HYDROXYVINYL]HEP
HETNAM   2 TYO TA-4,6-DIENOIC ACID
FORMUL      TYO    C9 H13 N1 O5

RESIDUE   TYP     35
CONECT      N      3 CA   CP   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NP
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      NP     3 C    CAP  CDP
CONECT      CAP    4 NP   CP   CBP  HAP
CONECT      CP     3 N    CAP  OP
CONECT      OP     1 CP
CONECT      CBP    4 CAP  CGP HBP1 HBP2
CONECT      CGP    4 CBP  CDP HGP1 HGP2
CONECT      CDP    4 NP   CGP HDP1 HDP2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HAP    1 CAP
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HGP1    1 CGP
CONECT     HGP2    1 CGP
CONECT     HDP1    1 CDP
CONECT     HDP2    1 CDP
END   
HET    TYP             35
HETSYN     TYP (3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A]PYRA
HETSYN   2 TYP ZINE-1,4-DIONE
HETNAM     TYP CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR
FORMUL      TYP    C14 H16 N2 O3

RESIDUE   TYQ     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  OZ
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   N5
CONECT      CZ     3 CE1  CE2  OH
CONECT      OZ     2 CD1  HZ
CONECT      N5     3 CE2 HN51 HN52
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 OZ
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    TYQ             27
HETNAM     TYQ 3-AMINO-6-HYDROXY-TYROSINE
FORMUL      TYQ    C9 H12 N2 O4

RESIDUE   TYR     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    TYR             24
HETNAM     TYR TYROSINE
FORMUL      TYR    C9 H11 N1 O3

RESIDUE   TYS     28
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   S
CONECT      S      4 OH   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HO3    1 O3
CONECT      HXT    1 OXT
END   
HET    TYS             28
HETNAM     TYS SULFONATED TYROSINE
FORMUL      TYS    C9 H11 N1 O6 S1

RESIDUE   TYT     44
CONECT      N1     3 C1   H1   H2
CONECT      C1     4 N1   C2   C3   H3
CONECT      C2     3 C1   O1   O2
CONECT      O1     2 C2   H19
CONECT      O2     1 C2
CONECT      C3     4 C1   C4   H4   H5
CONECT      C4     4 C3   C5   C18  H6
CONECT      C5     3 C4   O3   C6
CONECT      O3     1 C5
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   O4   C8
CONECT      O4     2 C7   H20
CONECT      C8     3 C7   N2   C18
CONECT      N2     2 C8   C9
CONECT      C9     4 N2   C10  C11  H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C9   C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C12  C16  H16
CONECT      C18    4 C4   C8   H17  H18
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C1
CONECT      H19    1 O1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H20    1 O4
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
END   
HET    TYT             44
HETSYN     TYT 2-AMINO-3-[4-HYDROXY-6-OXO-3-(2-PHENYL-CYCLOPROPYLIMINO
HETSYN   2 TYT )-CYCLOHEXA-1,4-DIENYL]-PROPIONIC ACID
HETNAM     TYT TYROSINE DERIVATIVE
FORMUL      TYT    C18 H20 N2 O4

RESIDUE   TYU     33
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     4 N1   C5   H61  H62
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C6   C4   H51  H52
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
END   
HET    TYU             33
HETSYN     TYU 1-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL)
HETSYN   2 TYU -4- HYDROXY-TETRAHYDRO-PYRIMIDIN-2-ONE
HETNAM     TYU TETRAHYDROURIDINE
FORMUL      TYU    C9 H16 N2 O6

RESIDUE   TYV     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    TYV             22
HETNAM     TYV TYVELOSE
FORMUL      TYV    C6 H12 O4

RESIDUE   TYX     31
CONECT      N      3 CA  HN1A  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   C8
CONECT      C6     3 C5   C1   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C7     3 C8   O1   N1
CONECT      C8     4 SG   C7   H81  H82
CONECT      C3     3 C4   N1   C2
CONECT      C1     3 C6   C2   H1
CONECT      O1     1 C7
CONECT      N1     3 C7   C3   HN1
CONECT      C2     3 C3   C1   H2
CONECT      OXT    2 C   HOXT
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT     HOXT    1 OXT
END   
HET    TYX             31
HETNAM     TYX S-(2-ANILINO-2-OXOETHYL)-L-CYSTEINE
FORMUL      TYX    C11 H14 N2 O3 S1

RESIDUE   TYY     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  OZ
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   N5
CONECT      CZ     3 CE1  CE2  OH
CONECT      OZ     1 CD1
CONECT      N5     2 CE2  HN5
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HN5    1 N5
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    TYY             25
HETNAM     TYY 3-(4-HYDROXY-3-IMINO-6-OXO-CYCLOHEXA-1,4-DIENYL)-ALANIN
HETNAM   2 TYY E
FORMUL      TYY    C9 H10 N2 O4

RESIDUE   TYZ     22
CONECT      O1     1 C7
CONECT      O2     2 C7   H1
CONECT      C7     3 O1   O2   C3
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   N
CONECT      C1     3 C6   C2   HA
CONECT      C2     3 C3   C1   H2
CONECT      C8     3 N    O4   C9
CONECT      N      3 C6   C8   HN
CONECT      O4     1 C8
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      H1     1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HA     1 C1
CONECT      H2     1 C2
CONECT      HN     1 N
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
END   
HET    TYZ             22
HETNAM     TYZ PARA ACETAMIDO BENZOIC ACID
FORMUL      TYZ    C9 H9 N1 O3

RESIDUE   TZ4     95
CONECT      N3     3 C19 HN31 HN32
CONECT      C19    3 N3   C18  C15
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C14  C4
CONECT      C14    3 C16  C15  C7
CONECT      C15    3 C19  C14  H15
CONECT      C7     3 C14  C8   N2
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C4     3 C16  C3   C6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   N1   C5
CONECT      N1     3 C1  HN11 HN12
CONECT      C6     3 C4   C5   N2
CONECT      C5     3 C1   C6   H5
CONECT      N2     3 C7   C6   C20
CONECT      C20    4 N2   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  N4   C27
CONECT      N4     2 C26  N5
CONECT      N5     2 N4   N6
CONECT      N6     3 N5   C27  C28
CONECT      C27    3 C26  N6   H27
CONECT      C28    4 N6   C29 H281 H282
CONECT      C29    4 C28  N7  H291 H292
CONECT      N7     3 C29  C30  HN7
CONECT      C30    3 N7   C31  C39
CONECT      C31    3 C30  C32  C33
CONECT      C32    3 C31  C36  H32
CONECT      C33    3 C31  C34  N8
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C32  C35  H36
CONECT      N8     2 C33  C37
CONECT      C37    3 N8   C38  C39
CONECT      C38    4 C37  C42 H381 H382
CONECT      C39    3 C30  C37  C40
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C38  C41 H421 H422
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H5     1 C5
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN7    1 N7
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
END   
HET    TZ4             95
HETNAM     TZ4 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-
HETNAM   2 TZ4 ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHE
HETNAM   3 TZ4 NANTHRIDINIUM
FORMUL      TZ4    C42 H45 N8 1+

RESIDUE   TZ5     95
CONECT      N2     3 C8  HN21 HN22
CONECT      C8     3 N2   C7   C19
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C18  C4
CONECT      C19    3 C8   C18  H19
CONECT      C18    3 C5   C19  N3
CONECT      N3     3 C18  C11  C20
CONECT      C11    3 N3   C12  C10
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C10    3 C11  C9   C4
CONECT      C9     3 C10  C1   H9
CONECT      C4     3 C5   C10  C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C9   C2   N1
CONECT      N1     3 C1  HN11 HN12
CONECT      C20    4 N3   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  N4   C27
CONECT      N4     3 C26  N5   C28
CONECT      N5     2 N4   N6
CONECT      N6     2 N5   C27
CONECT      C27    3 C26  N6   H27
CONECT      C28    4 N4   C29 H281 H282
CONECT      C29    4 C28  N7  H291 H292
CONECT      N7     3 C29  C30  HN7
CONECT      C30    3 N7   C31  C39
CONECT      C31    3 C30  C32  C33
CONECT      C32    3 C31  C36  H32
CONECT      C33    3 C31  C34  N8
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C32  C35  H36
CONECT      N8     2 C33  C37
CONECT      C37    3 N8   C38  C39
CONECT      C38    4 C37  C42 H381 H382
CONECT      C39    3 C30  C37  C40
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C38  C41 H421 H422
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H19    1 C19
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN7    1 N7
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
END   
HET    TZ5             95
HETNAM     TZ5 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-
HETNAM   2 TZ5 ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHE
HETNAM   3 TZ5 NANTHRIDINIUM
FORMUL      TZ5    C42 H45 N8 1+

RESIDUE   TZA     30
CONECT      NH     3 CZ  HNH1 HNH2
CONECT      CZ     4 NH   CE2  CE1  HCZ
CONECT      CE2    3 CZ   CD2 HE22
CONECT      CD2    3 CE2  CG  HD22
CONECT      CE1    3 CZ   CD1 HE11
CONECT      CD1    3 CE1  CG  HD11
CONECT      CG     4 CD2  CD1  CX   HCG
CONECT      CX     4 CG   CB  HCX1 HCX2
CONECT      CB     4 CX   CA  HCB1 HCB2
CONECT      CA     4 CB   N    C    HCA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      O2     2 C    HO2
CONECT     HNH1    1 NH
CONECT     HNH2    1 NH
CONECT      HCZ    1 CZ
CONECT     HE22    1 CE2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HD11    1 CD1
CONECT      HCG    1 CG
CONECT     HCX1    1 CX
CONECT     HCX2    1 CX
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HCA    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO2    1 O2
END   
HET    TZA             30
HETSYN     TZA 2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID
HETNAM     TZA TRANS-AMICLENOMYCIN
FORMUL      TZA    C10 H16 N2 O2

RESIDUE   TZB     22
CONECT      C31    3 C41  C21  HC3
CONECT      C41    4 C31  HC1  HC2 HC3A
CONECT      C21    3 C31  N    C2
CONECT      N      3 C21  HN1  HN2
CONECT      C2     3 C21  S6   N1
CONECT      S6     2 C2   C4
CONECT      C4     4 S6   C5  HC41 HC42
CONECT      C5     4 C4   C6   N1   HC5
CONECT      O7     1 C6
CONECT      C6     3 C5   O7   O71
CONECT      N1     2 C2   C5
CONECT      O71    2 C6   HO'
CONECT      HC3    1 C31
CONECT      HC1    1 C41
CONECT      HC2    1 C41
CONECT     HC3A    1 C41
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HO'    1 O71
END   
HET    TZB             22
HETNAM     TZB (4S)-2-[(1E)-1-AMINOPROP-1-ENYL]-4,5-DIHYDRO-1,3-THIAZO
HETNAM   2 TZB LE-4-CARBOXYLIC ACID
FORMUL      TZB    C7 H10 N2 O2 S1

RESIDUE   TZC     14
CONECT      N1     3 N2   C5   C6
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N1   N4   H5
CONECT      C6     3 N1   N7   N8
CONECT      N7     3 C6  HN71 HN72
CONECT      N8     3 C6  HN81 HN82
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    TZC             14
HETNAM     TZC 1,2,4-TRIAZOLE-CARBOXAMIDINE
FORMUL      TZC    C3 H6 N5 1+

RESIDUE   TZD     45
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C35
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C35    4 C5'  N3  H351 H352
CONECT      N3     3 C35  C2   C4
CONECT      C2     3 N3   OC2  S1
CONECT      OC2    1 C2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C5A
CONECT      C4     3 N3   C5   C4A
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  P1
CONECT      P1     4 O5G  O11  O12  O13
CONECT      O11    2 P1   P2
CONECT      O12    1 P1
CONECT      O13    2 P1   H13
CONECT      P2     4 O11  O21  O22  O23
CONECT      O21    2 P2   H21
CONECT      O22    1 P2
CONECT      O23    2 P2   H23
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT      H13    1 O13
xxCONECT      H21    1 O21
xxCONECT      H23    1 O23
END   
HET    TZD             45
HETSYN     TZD THIAMIN THIAZOLONE DIPHOSPHATE
HETNAM     TZD 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-
HETNAM   2 TZD 2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DI
HETNAM   3 TZD PHOSPHATE
FORMUL      TZD    C12 H18 N4 O8 P2 S1

RESIDUE   TZE     18
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C3   CM
CONECT      C3     3 C2   S1   C1'
CONECT      S1     2 C1   C3
CONECT      CM     4 C2   H1M  H2M  H3M
CONECT      C1'    4 C3   C2' H11' H12'
CONECT      C2'    4 C1'  OXT H21' H22'
CONECT      OXT    2 C2'  HXT
CONECT      H1     1 C1
CONECT      H1M    1 CM
CONECT      H2M    1 CM
CONECT      H3M    1 CM
CONECT     H11'    1 C1'
CONECT     H12'    1 C1'
CONECT     H21'    1 C2'
CONECT     H22'    1 C2'
CONECT      HXT    1 OXT
END   
HET    TZE             18
HETSYN     TZE 4-METHYL-5-HYDROXYETHYLTHIAZOLE
HETNAM     TZE 2-(4-METHYL-THIAZOL-5-YL)-ETHANOL
FORMUL      TZE    C6 H9 N1 O1 S1

RESIDUE   TZL     20
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      C6     4 C2   C7   C9   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    TZL             20
HETNAM     TZL 2-(SEC-BUTYL)THIAZOLE
FORMUL      TZL    C7 H11 N1 S1

RESIDUE   TZO     11
CONECT      C2     3 N1   S3  HC21
CONECT      N1     2 C2   C5
CONECT      S3     2 C2   C4
CONECT      C5     3 N1   C4   C6
CONECT      C4     3 S3   C5  HC41
CONECT      C6     3 C5   O7   O61
CONECT      O7     1 C6
CONECT      O61    2 C6   HO'
CONECT     HC21    1 C2
CONECT     HC41    1 C4
CONECT      HO'    1 O61
END   
HET    TZO             11
HETNAM     TZO 1,3-THIAZOLE-4-CARBOXYLIC ACID
FORMUL      TZO    C4 H3 N1 O2 S1

RESIDUE   TZP     23
CONECT      N3     2 C2   C4
CONECT      C2     3 N3   S1   H21
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   P1
CONECT      P1     4 O7   O1   O2   O3
CONECT      O1     2 P1  HO11
CONECT      O2     1 P1
CONECT      O3     2 P1  HO31
CONECT      H21    1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT     HO11    1 O1
xxCONECT     HO31    1 O3
END   
HET    TZP             23
HETNAM     TZP 4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE
FORMUL      TZP    C6 H10 N1 O4 P1 S1

RESIDUE   TZY     39
CONECT      C7     3 C3   N12  H7
CONECT      C9     3 N6   O4   H9
CONECT      C13    3 C8   C16  H13
CONECT      C21    4 C17  C24  C23  H21
CONECT      C8     3 C13  C3   H8
CONECT      C18    3 F22  C15  C14
CONECT      C16    3 C13  N12  N19
CONECT      F22    1 C18
CONECT      C15    3 C18  C11  H15
CONECT      C11    3 C15  C5   H11
CONECT      C14    3 C18  C10  H14
CONECT      C10    3 C14  C5   H10
CONECT      C5     3 C11  C10  C2
CONECT      C2     3 C5   N6   C1
CONECT      N6     2 C9   C2
CONECT      O4     2 C9   C1
CONECT      C1     3 C2   O4   C3
CONECT      C3     3 C7   C8   C1
CONECT      N12    3 C7   C16  C17
CONECT      C17    3 C21  N12  N20
CONECT      C24    4 C21 H241 H242 H243
CONECT      C23    4 C21 H231 H232 H233
CONECT      N19    2 C16  N20
CONECT      N20    2 C17  N19
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    TZY             39
HETSYN     TZY TRIAZOLOPYRIDINE
HETNAM     TZY 6-[4-(4-FLUOROPHENYL)-1,3-OXAZOL-5-YL]-3-ISOPROPYL[1,2,
HETNAM   2 TZY 4]TRIAZOLO[4,3-A]PYRIDINE
FORMUL      TZY    C18 H15 F1 N4 O1

RESIDUE   TZZ     17
CONECT      C      4 O1   H1   H2   H3
CONECT      O1     2 C    P
CONECT      P      4 O1   O    O2   O3
CONECT      O      1 P
CONECT      O2     2 P    C1
CONECT      C1     4 O2   H11  H12  H13
CONECT      O3     2 P    C2
CONECT      C2     4 O3   H21  H22  H23
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    TZZ             17
HETNAM     TZZ TRIMETHYL PHOSPHATE
FORMUL      TZZ    C3 H9 O4 P1

RESIDUE    U      34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    U               34
HETNAM     U   URIDINE-5'-MONOPHOSPHATE
FORMUL      U      C9 H13 N2 O9 P1

RESIDUE   U01     40
CONECT      CA     3 CA2  CA6  CG1
CONECT      CA2    3 CA   OA2  OA3
CONECT      CA4    3 CA5  CD1  OA3
CONECT      CA5    3 CA4  CA6  CD4
CONECT      CA6    3 CA   CA5  OA6
CONECT      CB1    3 CB2  CB6  CG1
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  BR
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CG1    4 CA   CB1  CG2  HG1
CONECT      CG2    4 CG1  CG3  CG4  HG2
CONECT      CG3    4 CG2 HG31 HG32 HG33
CONECT      CG4    4 CG2 HG41 HG42 HG43
CONECT      CD1    3 CA4  CD2  HD1
CONECT      CD2    3 CD1  CD3  HD2
CONECT      CD3    3 CD2  CD4  HD3
CONECT      CD4    3 CA5  CD3  HD4
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      OA6    2 CA6  HO6
CONECT      BR     1 CB4
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT     HG41    1 CG4
CONECT     HG42    1 CG4
CONECT     HG43    1 CG4
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HO6    1 OA6
END   
HET    U01             40
HETSYN     U01 PARA-BROMOPHENYL ANALOGUE OF PHEN-PROCOUMON 3-(ALPHA-ET
HETSYN   2 U01 HYLBENZYL)-4-HYDROXYCOUMARIN
HETNAM     U01 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROME
HETNAM   2 U01 N-2-ONE
FORMUL      U01    C19 H17 Br1 O3

RESIDUE   U02     79
CONECT      CZ8    4 CZ5 HZ81 HZ82 HZ83
CONECT      CZ7    4 CZ5 HZ71 HZ72 HZ73
CONECT      CZ6    4 CZ5 HZ61 HZ62 HZ63
CONECT      CZ5    4 CZ8  CZ7  CZ6  OZ5
CONECT      OZ5    2 CZ5  CZ4
CONECT      CZ4    3 OZ5  OZ4  NZ3
CONECT      OZ4    1 CZ4
CONECT      NZ3    3 CZ4  CZ3 HNZ3
CONECT      CZ3    4 NZ3  CZ2 HZ31 HZ32
CONECT      CZ2    4 CZ3  CZ1 HZ21 HZ22
CONECT      CZ1    3 CZ2  OZ1  NZ1
CONECT      OZ1    1 CZ1
CONECT      NZ1    3 CZ1  CB5 HNZ1
CONECT      CB5    3 NZ1  CB4  CB6
CONECT      CB4    3 CB5  CB3  HB4
CONECT      CB3    3 CB4  CB2  HB3
CONECT      CB2    3 CB3  CB1  HB2
CONECT      CB1    3 CB2  CB6  CG1
CONECT      CB6    3 CB5  CB1  HB6
CONECT      CG1    4 CB1  CG2  CA   HG1
CONECT      CG2    4 CG1  CG3  CG4  HG2
CONECT      CG3    3 CG2  CG4  HG3
CONECT      CG4    3 CG2  CG3  HG4
CONECT      CA     3 CG1  CA2  CA6
CONECT      CA2    3 CA   OA2  OA3
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      CA4    3 OA3  CA5  CD
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA   CA5  OA6
CONECT      OA6    2 CA6  HO6
CONECT      CD     4 CA4  CD1  CE   HD
CONECT      CD1    4 CD   CD2 HD11 HD12
CONECT      CD2    4 CD1 HD21 HD22 HD23
CONECT      CE     4 CD   CE1  HE1 HE2A
CONECT      CE1    3 CE   CE2  CE6
CONECT      CE2    3 CE1  CE3  HE2
CONECT      CE3    3 CE2  CE4  HE3
CONECT      CE4    3 CE3  CE5  HE4
CONECT      CE5    3 CE4  CE6  HE5
CONECT      CE6    3 CE1  CE5  HE6
CONECT     HZ81    1 CZ8
CONECT     HZ82    1 CZ8
CONECT     HZ83    1 CZ8
CONECT     HZ71    1 CZ7
CONECT     HZ72    1 CZ7
CONECT     HZ73    1 CZ7
CONECT     HZ61    1 CZ6
CONECT     HZ62    1 CZ6
CONECT     HZ63    1 CZ6
CONECT     HNZ3    1 NZ3
CONECT     HZ31    1 CZ3
CONECT     HZ32    1 CZ3
CONECT     HZ21    1 CZ2
CONECT     HZ22    1 CZ2
CONECT     HNZ1    1 NZ1
CONECT      HB4    1 CB4
CONECT      HB3    1 CB3
CONECT      HB2    1 CB2
CONECT      HB6    1 CB6
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      HG3    1 CG3
CONECT      HG4    1 CG4
CONECT      HA5    1 CA5
CONECT      HO6    1 OA6
CONECT      HD     1 CD
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HE1    1 CE
CONECT     HE2A    1 CE
CONECT      HE2    1 CE2
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HE5    1 CE5
CONECT      HE6    1 CE6
END   
HET    U02             79
HETNAM     U02 [2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROXY-2-OXO-2H-PYRAN-3-
HETNAM   2 U02 YL]-CYCLOPROPYL-METHYL}-PHENYLCARBAMOYL)-ETHYL]-CARBAMI
HETNAM   3 U02 C ACID TERT-BUTYL ESTER
FORMUL      U02    C33 H38 N2 O6

RESIDUE   U03     41
CONECT      CA     3 CA2  CA6  CG1
CONECT      CA2    3 CA   OA2  OA3
CONECT      CA4    3 CA5  CD1  OA3
CONECT      CA5    3 CA4  CA6  CD4
CONECT      CA6    3 CA   CA5  OA6
CONECT      CB1    3 CB2  CB6  CG1
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CG1    4 CA   CB1  CG2  HG1
CONECT      CG2    4 CG1  CG3 HG21 HG22
CONECT      CG3    4 CG2 HG31 HG32 HG33
CONECT      CD1    3 CA4  CD2  HD1
CONECT      CD2    3 CD1  CD3  OE3
CONECT      CD3    3 CD2  CD4  HD3
CONECT      CD4    3 CA5  CD3  HD4
CONECT      CE3    4 OE3 HE31 HE32 HE33
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      OA6    2 CA6  HO6
CONECT      OE3    2 CD2  CE3
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HG1    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HD1    1 CD1
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
CONECT     HE33    1 CE3
CONECT      HO6    1 OA6
END   
HET    U03             41
HETNAM     U03 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE
FORMUL      U03    C19 H18 O4

RESIDUE   U04     61
CONECT      CA     3 CA2  CA9  CB
CONECT      CA2    3 CA   OA2  OA3
CONECT      CA3    3 CA4  CA8  OA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA5  CA7  HA6
CONECT      CA7    3 CA6  CA8  HA7
CONECT      CA8    3 CA3  CA7  CA9
CONECT      CA9    3 CA   CA8  OA9
CONECT      CB     4 CA   CB1  CB7  HB
CONECT      CB1    3 CB   CB2  CB6
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  NB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB7    4 CB   CB8 HB71 HB72
CONECT      CB8    4 CB7 HB81 HB82 HB83
CONECT      CG1    3 CG2  NB5  OG1
CONECT      CG2    4 CG1  NG2 HG21 HG22
CONECT      CG3    3 NG2  OG3  OG4
CONECT      CG4    4 CG5  CG6  CG7  OG4
CONECT      CG5    4 CG4 HG51 HG52 HG53
CONECT      CG6    4 CG4 HG61 HG62 HG63
CONECT      CG7    4 CG4 HG71 HG72 HG73
CONECT      NB5    3 CB5  CG1  HN5
CONECT      NG2    3 CG2  CG3  HN2
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA3
CONECT      OA9    2 CA9  HO9
CONECT      OG1    1 CG1
CONECT      OG3    1 CG3
CONECT      OG4    2 CG3  CG4
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HA7    1 CA7
CONECT      HB     1 CB
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB6    1 CB6
CONECT     HB71    1 CB7
CONECT     HB72    1 CB7
CONECT     HB81    1 CB8
CONECT     HB82    1 CB8
CONECT     HB83    1 CB8
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG51    1 CG5
CONECT     HG52    1 CG5
CONECT     HG53    1 CG5
CONECT     HG61    1 CG6
CONECT     HG62    1 CG6
CONECT     HG63    1 CG6
CONECT     HG71    1 CG7
CONECT     HG72    1 CG7
CONECT     HG73    1 CG7
CONECT      HN5    1 NB5
CONECT      HN2    1 NG2
CONECT      HO9    1 OA9
END   
HET    U04             61
HETSYN     U04 U097410
HETNAM     U04 ({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYL
HETNAM   2 U04 CARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      U04    C25 H28 N2 O6

RESIDUE   U05     36
CONECT      N1     2 C2   C1A
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C1A
CONECT      C5     3 C4A  O13  N6
CONECT      O13    1 C5
CONECT      N6     3 C5   C12  C6A
CONECT      C12    4 N6  H121 H122 H123
CONECT      C6A    3 N6   C7   C11
CONECT      C7     3 C6A  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N    C10
CONECT      N      3 C9   O1   O2
CONECT      O1     1 N
CONECT      O2     1 N
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6A  C10  N11
CONECT      N11    3 C11  C14  C1A
CONECT      C14    4 N11  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      C1A    3 N1   C4A  N11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    U05             36
HETSYN     U05 1051U91
HETNAM     U05 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B]
HETNAM   2 U05 [1,5]BENZODIAZEPIN-5-ONE
FORMUL      U05    C15 H14 N4 O3

RESIDUE   U0E     94
CONECT      C1     4 C2  H11A  H12 H13A
CONECT      C2     3 C1   N1   O1
CONECT      C3     4 C4   C11  N1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C5   C9  H101 H102
CONECT      C11    4 C3   C12  O2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  H13
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    3 C13  N2   O3
CONECT      C18    4 C19  C22  N2   H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  N3   O4
CONECT      C22    3 C18  N4   O5
CONECT      C23    4 C24  C25  N4   H23
CONECT      C24    3 C23  N5   O6
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N6  H271 H272
CONECT      C28    3 N6   N7   N8
CONECT      N1     3 C2   C3   HN1
CONECT      N2     3 C17  C18  HN2
CONECT      N3     3 C21 HN31 HN32
CONECT      N4     3 C22  C23  HN4
CONECT      N5     3 C24 HN51 HN52
CONECT      N6     3 C27  C28  HN6
CONECT      N7     2 C28  HN7
CONECT      N8     3 C28 HN81 HN82
CONECT      O1     1 C2
CONECT      O2     2 C11  HO2
CONECT      O3     1 C17
CONECT      O4     1 C21
CONECT      O5     1 C22
CONECT      O6     1 C24
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HO2    1 O2
END   
HET    U0E             94
HETNAM     U0E N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-IS
HETNAM   2 U0E OPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE
FORMUL      U0E    C28 H52 N8 O6

RESIDUE    U1      1
END   
HET    U1               1
HETNAM     U1  URANIUM ATOM
FORMUL      U1     U1

RESIDUE   U10    153
CONECT      C1     3 C2   C6   C1M
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C1   C5   C7
CONECT      C1M    4 C1  H1M1 H1M2 H1M3
CONECT      C3M    4 O3  H3M1 H3M2 H3M3
CONECT      C4M    4 O4  H4M1 H4M2 H4M3
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    4 C39  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C46
CONECT      C45    4 C44 H451 H452 H453
CONECT      C46    4 C44  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  C51
CONECT      C50    4 C49 H501 H502 H503
CONECT      C51    4 C49  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  C56
CONECT      C55    4 C54 H551 H552 H553
CONECT      C56    4 C54 H561 H562 H563
CONECT      O2     1 C2
CONECT      O3     2 C3   C3M
CONECT      O4     2 C4   C4M
CONECT      O5     1 C5
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H4M3    1 C4M
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H53    1 C53
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
END   
HET    U10            153
HETNAM     U10 UBIQUINONE-10
FORMUL      U10    C59 H90 O4

RESIDUE   U11     47
CONECT      F29    1 C9
CONECT      C9     4 F29  F30  F31  C5
CONECT      F30    1 C9
CONECT      F31    1 C9
CONECT      C5     3 C9   C2   C6
CONECT      C2     3 C5   C4   H2
CONECT      C4     3 C2   C7   H4
CONECT      C6     3 C5   C3   H6
CONECT      C3     3 C6   C7   H3
CONECT      C7     3 C4   C3   C11
CONECT      C11    4 C7   N24  C23  H11
CONECT      N24    3 C11 H241 H242
CONECT      C23    4 C11  O27  C25  H23
CONECT      O27    2 C23 HO27
CONECT      C25    3 C23  O31  N32
CONECT      O31    1 C25
CONECT      N32    3 C25  C33 HN32
CONECT      C33    4 N32  C37  C36  H33
CONECT      C37    4 C33 H371 H372 H373
CONECT      C36    3 C33  O41  N42
CONECT      O41    1 C36
CONECT      N42    3 C36  C43 HN42
CONECT      C43    4 N42  C47 H431 H432
CONECT      C47    3 C43  O60  O61
CONECT      O60    1 C47
CONECT      O61    2 C47  C62
CONECT      C62    4 O61 H621 H622 H623
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT     HN32    1 N32
CONECT      H33    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     HN42    1 N42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
END   
HET    U11             47
HETSYN     U11 {2-[3-AMINO-2-HYDROXY-3-(4-TRIFLUOROMETHYL-PHENYL)-PROP
HETSYN   2 U11 IONYLAMINO]-PROPIONYLAMINO}-ACETIC ACID METHYL ESTER
HETNAM     U11 METHYL N-{(2S,3R)-3-AMINO-2-HYDROXY-3-[4-(TRIFLUOROMETH
HETNAM   2 U11 YL)PHENYL]PROPANOYL}ALANYLGLYCINATE
FORMUL      U11    C16 H20 F3 N3 O5

RESIDUE   U12     26
CONECT      F3     1 C10
CONECT      C10    4 F3   F1   F2   C8
CONECT      F1     1 C10
CONECT      F2     1 C10
CONECT      C8     3 C10  C5   C7
CONECT      C5     3 C8   C9   H5
CONECT      C9     3 C5   C6   H9
CONECT      C6     3 C9   C4   H6
CONECT      C7     3 C8   C4   H7
CONECT      C4     3 C6   C7   N6
CONECT      N6     2 C4   N3
CONECT      N3     2 N6   C1
CONECT      C1     3 N3   C3   C2
CONECT      C3     3 C1   N5   N4
CONECT      N5     2 C3  HN52
CONECT      N4     2 C3   N1
CONECT      N1     2 N4   C2
CONECT      C2     3 C1   N1   N2
CONECT      N2     3 C2  HN21 HN22
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN52    1 N5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    U12             26
HETNAM     U12 5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YL
HETNAM   2 U12 AMINE
FORMUL      U12    C10 H7 F3 N6

RESIDUE   U13     23
CONECT      F7     1 C3
CONECT      C3     3 F7   C6   C1
CONECT      C6     3 C3   C2   H6
CONECT      C2     3 C6   C5   H2
CONECT      C5     3 C2   C4   N9
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C3   C4   H1
CONECT      N9     2 C5   N13
CONECT      N13    2 N9   C14
CONECT      C14    3 N13  C19  C15
CONECT      C19    3 C14  N16  N20
CONECT      N16    3 C19 H161 H162
CONECT      N20    2 C19  N17
CONECT      N17    2 N20  C15
CONECT      C15    3 C14  N17  N18
CONECT      N18    2 C15 H182
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT     H182    1 N18
END   
HET    U13             23
HETNAM     U13 4-(4-FLUORO-PHENYLAZO)-5-IMINO-5H-PYRAZOL-3-YLAMINE
FORMUL      U13    C9 H7 F1 N6

RESIDUE   U14     26
CONECT      O2     1 C4
CONECT      C4     3 O2   O1   C9
CONECT      O1     2 C4   HO1
CONECT      C9     3 C4   C6   C8
CONECT      C6     3 C9   C10  H6
CONECT      C10    3 C6   C7   H10
CONECT      C7     3 C10  C5   H7
CONECT      C8     3 C9   C5   H8
CONECT      C5     3 C7   C8   N6
CONECT      N6     2 C5   N5
CONECT      N5     2 N6   C2
CONECT      C2     3 N5   C3   C1
CONECT      C3     3 C2   N4   N2
CONECT      N4     3 C3  HN41 HN42
CONECT      N2     2 C3   N3
CONECT      C1     3 C2   N3   N1
CONECT      N3     2 N2   C1
CONECT      N1     2 C1  HN12
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN12    1 N1
END   
HET    U14             26
HETNAM     U14 3-(5-AMINO-3-IMINO-3H-PYRAZOL-4-YLAZO)-BENZOIC ACID
FORMUL      U14    C10 H8 N6 O2

RESIDUE   U15     59
CONECT      O42    1 C41
CONECT      C41    3 O42  O43  C37
CONECT      O43    2 C41  C44
CONECT      C44    4 O43 H441 H442 H443
CONECT      C37    4 C41  C39  N36  H37
CONECT      C39    4 C37  C48 H391 H392
CONECT      C48    4 C39  C53  C51  H48
CONECT      C53    4 C48 H531 H532 H533
CONECT      C51    4 C48 H511 H512 H513
CONECT      N36    3 C37  C27 HN36
CONECT      C27    3 N36  O35  C24
CONECT      O35    1 C27
CONECT      C24    4 C27  C28  N23  H24
CONECT      C28    4 C24 H281 H282 H283
CONECT      N23    3 C24  C20 HN23
CONECT      C20    3 N23  O22  C14
CONECT      O22    1 C20
CONECT      C14    4 C20  O19  C7   H14
CONECT      O19    2 C14 HO19
CONECT      C7     4 C14  N15  C3   H7
CONECT      N15    3 C7  H151 H152
CONECT      C3     3 C7   C6   C1
CONECT      C6     3 C3   C2   H6
CONECT      C2     3 C6   C5   H2
CONECT      C5     3 C2   C9   C4
CONECT      C9     4 C5   H91  H92  H93
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C3   C4   H1
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H48    1 C48
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     HN36    1 N36
CONECT      H24    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     HN23    1 N23
CONECT      H14    1 C14
CONECT     HO19    1 O19
CONECT      H7     1 C7
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H4     1 C4
CONECT      H1     1 C1
END   
HET    U15             59
HETSYN     U15 2-[2-(3-AMINO-2-HYDROXY-3-P-TOLYL-PROPIONYLAMINO)-PROPI
HETSYN   2 U15 ONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER
HETNAM     U15 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)P
HETNAM   2 U15 ROPANOYL]-D-ALANYL-D-LEUCINATE
FORMUL      U15    C20 H31 N3 O5

RESIDUE   U16     65
CONECT      O31    1 C25
CONECT      C25    3 O31  C23  N32
CONECT      C23    4 C25  C11  O27  H23
CONECT      C11    4 C23  C7   N24  H11
CONECT      C7     3 C11  C3   C4
CONECT      C3     3 C7   C6   H3
CONECT      C6     3 C3   C5   H6
CONECT      C5     3 C6   C9   C2
CONECT      C9     4 C5   C14  C15  H9
CONECT      C14    4 C9  H141 H142 H143
CONECT      C15    4 C9  H151 H152 H153
CONECT      C2     3 C5   C4   H2
CONECT      C4     3 C7   C2   H4
CONECT      N24    3 C11 H241 H242
CONECT      O27    2 C23 HO27
CONECT      N32    3 C25  C33 HN32
CONECT      C33    4 N32  C37  C36  H33
CONECT      C37    4 C33 H371 H372 H373
CONECT      C36    3 C33  O41  N42
CONECT      O41    1 C36
CONECT      N42    3 C36  C43 HN42
CONECT      C43    4 N42  C45  C47  H43
CONECT      C45    4 C43  C49 H451 H452
CONECT      C49    4 C45  C52  C53  H49
CONECT      C52    4 C49 H521 H522 H523
CONECT      C53    4 C49 H531 H532 H533
CONECT      C47    3 C43  O60  O61
CONECT      O60    1 C47
CONECT      O61    2 C47  C62
CONECT      C62    4 O61 H621 H622 H623
CONECT      H23    1 C23
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     HO27    1 O27
CONECT     HN32    1 N32
CONECT      H33    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     HN42    1 N42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H49    1 C49
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
END   
HET    U16             65
HETSYN     U16 2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)-PROPIONY
HETSYN   2 U16 LAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC ACID METHYL 
HETSYN   3 U16 ESTER
HETNAM     U16 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENY
HETNAM   2 U16 L)PROPANOYL]-D-ALANYL-D-LEUCINATE
FORMUL      U16    C22 H35 N3 O5

RESIDUE   U17     59
CONECT      O2     1 C10
CONECT      C10    3 O2   C9   N2
CONECT      C9     4 C10  C7   O1   H9
CONECT      C7     4 C9   C3   N1   H7
CONECT      C3     4 C7   C6   H31  H32
CONECT      C6     4 C3   C2   H61  H62
CONECT      C2     4 C6   C5   H21  H22
CONECT      C5     4 C2   H51  H52  H53
CONECT      N1     3 C7  HN11 HN12
CONECT      O1     2 C9   HO1
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C13  C12  H11
CONECT      C13    4 C11  O6  H131 H132
CONECT      O6     2 C13  HO6
CONECT      C12    3 C11  O3   N3
CONECT      O3     1 C12
CONECT      N3     3 C12  C14  HN3
CONECT      C14    4 N3   C15  C16  H14
CONECT      C15    4 C14  C17 H151 H152
CONECT      C17    4 C15  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      C16    3 C14  O4   O5
CONECT      O4     1 C16
CONECT      O5     2 C16  C20
CONECT      C20    4 O5  H201 H202 H203
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HO6    1 O6
CONECT      HN3    1 N3
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    U17             59
HETSYN     U17 2-[2-(3-AMINO-2-HYDROXY-HEPTANOYLAMINO)-3-HYDROXY-PROPI
HETSYN   2 U17 ONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER
HETNAM     U17 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXYHEPTANOYL]-L-SERYL-L
HETNAM   2 U17 -LEUCINATE
FORMUL      U17    C17 H33 N3 O6

RESIDUE   U18     61
CONECT      N1     2 C2   C1A
CONECT      C2     3 N1   CA2  N3
CONECT      CA2    4 C2  HA21 HA22 HA23
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   OA4  C4A
CONECT      OA4    1 C4
CONECT      C4A    3 C4   C4B  C1A
CONECT      C4B    3 C4A  C5   C8A
CONECT      C5     3 C4B  C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C4B  C8   C9
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  H10
CONECT      C1A    3 N1   C4A  C10
CONECT      C11    4 C6   N12 H111 H112
CONECT      N12    3 C11  C13  HN2
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  C
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C15  N   H191 H192
CONECT      C      3 C16  O    N
CONECT      O      1 C
CONECT      N      3 C19  C    CA
CONECT      CA     4 N    CT   CB   HA
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HOE
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA23    1 CA2
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN2    1 N12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HA     1 CA
CONECT      HO2    1 O2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HOE    1 OE2
END   
HET    U18             61
HETNAM     U18 (S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLI
HETNAM   2 U18 N-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID
FORMUL      U18    C27 H24 N4 O6

RESIDUE   U19     26
CONECT      F3     1 C7
CONECT      C7     4 F3   F1   F2   C3
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      C3     3 C7   C6   C1
CONECT      C6     3 C3   C2   H6
CONECT      C2     3 C6   C5   H2
CONECT      C1     3 C3   C4   N1
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      N1     2 C1   N2
CONECT      N2     2 N1   C8
CONECT      C8     3 N2   C10  C9
CONECT      C10    3 C8   N5   N6
CONECT      N5     3 C10 HN51 HN52
CONECT      N6     2 C10  N3
CONECT      N3     2 N6   C9
CONECT      C9     3 C8   N3   N4
CONECT      N4     2 C9  HN42
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN42    1 N4
END   
HET    U19             26
HETNAM     U19 5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YL
HETNAM   2 U19 AMINE
FORMUL      U19    C10 H7 F3 N6

RESIDUE   U1K     32
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   N16  H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   S8   C12
CONECT      S8     2 C7   N9
CONECT      N9     2 S8   C10
CONECT      C10    3 C6   N9   O11
CONECT      O11    1 C10
CONECT      C12    4 C7   C13  C14  C15
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 C12 H151 H152 H153
CONECT      N16    4 C4  H161 H162 H163
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT     H163    1 N16
END   
HET    U1K             32
HETSYN     U1K THIO-ATPA
HETNAM     U1K (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) P
HETNAM   2 U1K ROPRIONIC ACID
FORMUL      U1K    C10 H16 N2 O3 S1

RESIDUE   U1N     45
CONECT      C1     3 C2   C6   C23
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C11  N12  H9
CONECT      C11    4 C9  H111 H112 H113
CONECT      N12    3 C9   C13 HN12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    3 C13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  F20  C21
CONECT      F20    1 C19
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C16  C21  H22
CONECT      C23    3 C1   N24  O25
CONECT      N24    3 C23 H241 H242
CONECT      O25    1 C23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     HN12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    U1N             45
HETNAM     U1N 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]B
HETNAM   2 U1N ENZAMIDE
FORMUL      U1N    C19 H21 F1 N2 O2

RESIDUE   U25     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    U25             34
HETNAM     U25 URIDINE-5'-MONOPHOSPHATE
FORMUL      U25    C9 H13 N2 O9 P1

RESIDUE   U2F     59
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   PB
CONECT      PB     4 O1   O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   HO2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO1
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HB
CONECT      O2'    2 C2'  HA
CONECT      N1     3 C1'  C6'  C9'
CONECT      C6'    3 N1   O6'  N3
CONECT      O6'    1 C6'
CONECT      N3     3 C6'  C7'  H3
CONECT      C7'    3 N3   O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    3 C7'  C9'  H8'
CONECT      C9'    3 N1   C8'  H9'
CONECT      C2     4 C1   F1   C3   H2
CONECT      F1     1 C2
CONECT      C3     4 C2   O3   C4   HC
CONECT      O3     2 C3   HD
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HE
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      HA     1 O2'
CONECT      H3     1 N3
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT      H2     1 C2
CONECT      HC     1 C3
CONECT      HD     1 O3
CONECT      H4     1 C4
CONECT      HE     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
xxCONECT      HO1    1 O2A
xxCONECT      HO2    1 O2B
END   
HET    U2F             59
HETNAM     U2F URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE
FORMUL      U2F    C15 H23 F1 N2 O16 P2

RESIDUE   U2G     64
CONECT      N1G    3 C2G  C6G  H1G
CONECT      C2G    3 N1G  N2G  N3G
CONECT      N2G    3 C2G H2G1 H2G2
CONECT      N3G    2 C2G  C4G
CONECT      C4G    3 N3G  C5G  N9G
CONECT      C5G    3 C4G  C6G  N7G
CONECT      C6G    3 N1G  C5G  O6G
CONECT      O6G    1 C6G
CONECT      N7G    2 C5G  C8G
CONECT      C8G    3 N7G  N9G  H8G
CONECT      N9G    3 C4G  C8G  C1B
CONECT      C1B    4 N9G  C2B  O4B H1G'
CONECT      C2B    4 C1B  O2B  C3B H2G'
CONECT      O2B    2 C2B HOG2
CONECT      C3B    4 C2B  O3B  C4B H3G'
CONECT      O3B    2 C3B HOG3
CONECT      C4B    4 C3B  O4B  C5B H4G'
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5G1 H5G2
CONECT      O5B    2 C5B  P
CONECT      P      4 O5B  O1P  O2P  O2D
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5D    2 C5D HOU5
CONECT      C5D    4 O5D  C4D H5U1 H5U2
CONECT      C4D    4 C5D  O4D  C3D H4U'
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D H3U'
CONECT      O3D    2 C3D HOU3
CONECT      C2D    4 C3D  O2D  C1D H2U'
CONECT      O2D    2 P    C2D
CONECT      C1D    4 O4D  C2D  N1U H1U'
CONECT      N1U    3 C1D  C2U  C6U
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    3 C2U  C4U  H3U
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      H1G    1 N1G
CONECT     H2G1    1 N2G
CONECT     H2G2    1 N2G
CONECT      H8G    1 C8G
CONECT     H1G'    1 C1B
CONECT     H2G'    1 C2B
CONECT     HOG2    1 O2B
CONECT     H3G'    1 C3B
CONECT     HOG3    1 O3B
CONECT     H4G'    1 C4B
CONECT     H5G1    1 C5B
CONECT     H5G2    1 C5B
xxCONECT     HOP2    1 O2P
CONECT     HOU5    1 O5D
CONECT     H5U1    1 C5D
CONECT     H5U2    1 C5D
CONECT     H4U'    1 C4D
CONECT     H3U'    1 C3D
CONECT     HOU3    1 O3D
CONECT     H2U'    1 C2D
CONECT     H1U'    1 C1D
CONECT      H3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
END   
HET    U2G             64
HETSYN     U2G PHOSPHORIC ACID-2'-[2'-DEOXY-URIDINE]ESTER-5'-GUANOSINE
HETSYN   2 U2G  ESTER
HETNAM     U2G URIDYLYL-2'-5'-PHOSPHO-GUANOSINE
FORMUL      U2G    C19 H24 N7 O13 P1

RESIDUE   U2L     47
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  CA'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O3'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      C7     4 C5   H71  H72  H73
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    U2L             47
HETNAM     U2L 5-METHYL-3'-O-METHOXYETHYL URIDINE-5'-MONOPHOSPHATE
FORMUL      U2L    C13 H21 N2 O10 P1

RESIDUE   U2P     34
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  P
CONECT      P      4 O2'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      H2'    1 C2'
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    U2P             34
HETSYN     U2P URIDINE-2'-PHOSPHATE; 2'-URIDINEMONOPHOSPHATE
HETNAM     U2P PHOSPHORIC ACID MONO-[2-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIM
HETNAM   2 U2P IDIN-1-YL)-4-HYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3
HETNAM   3 U2P -YL] ESTER
FORMUL      U2P    C9 H13 N2 O9 P1

RESIDUE   U31     45
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  CC  HB'1 HB'2
CONECT      CC     4 CB'  ND' HCC1 HCC2
CONECT      ND'    3 CC  HD'1 HD'2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HD'1    1 ND'
CONECT     HD'2    1 ND'
END   
HET    U31             45
HETNAM     U31 2'-O-3-AMINOPROPYL 2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      U31    C12 H20 N3 O9 P1

RESIDUE   U32     34
CONECT      O1     1 S16
CONECT      O2     1 S16
CONECT      C2     3 C3   N9   H2
CONECT      C3     3 C2   C4   S7
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT      C6     4 C4  H6C1 H6C2 H6C3
CONECT      S7     2 C3   C8
CONECT      C8     3 S7   N9   N90
CONECT      N9     2 C2   C8
CONECT      N11    3 S16 H111 H112
CONECT      C13    3 C14  C19  H13
CONECT      C14    3 C13  C16  S16
CONECT      N90    3 C8   C18  H90
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 N90  C17  C19
CONECT      C19    3 C13  C18  H19
CONECT      S16    4 O1   O2   N11  C14
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H13    1 C13
CONECT      H90    1 N90
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    U32             34
HETSYN     U32 PNU-230032
HETNAM     U32 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMI
HETNAM   2 U32 DE
FORMUL      U32    C12 H15 N3 O2 S2

RESIDUE   U33     28
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3'  HA
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      BR     1 C5
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HA     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
END   
HET    U33             28
HETNAM     U33 5-BROMO-2'-DEOXY URIDINE
FORMUL      U33    C9 H11 Br1 N2 O5

RESIDUE   U34     37
CONECT      OXT    2 C    HXT
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  C
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      C5'    4 C4'  C   H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C      4 OXT  P    C5'  H
CONECT      C6     3 N1   C5   H6
CONECT      HXT    1 OXT
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H      1 C
CONECT      H6     1 C6
END   
HET    U34             37
HETNAM     U34 URIDINE 5'-MONOMETHYLPHOSPHATE
FORMUL      U34    C10 H15 N2 O9 P1

RESIDUE   U36     44
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      OC'    2 CB'  CD'
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    U36             44
HETNAM     U36 2'-O-METHYOXYETHYL-URIDINE-5'-MONOPHOSPHATE
FORMUL      U36    C12 H19 N2 O10 P1

RESIDUE   U37     34
CONECT      O3P    1 P
CONECT      P      4 O3P  S    O1P  O5'
CONECT      S      2 P    HS
CONECT      O1P    2 P    H1P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      HS     1 S
xxCONECT      H1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    U37             34
HETNAM     U37 URIDINE 5'-MONOTHIOPHOSPHATE
FORMUL      U37    C9 H13 N2 O8 P1 S1

RESIDUE   U3H     45
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     4 N1   O2   N3   H2'
CONECT      O2     2 C2   HO5
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H5
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3' H2''
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  C4'  H3' H3'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO4
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   HO1
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG   HO3
CONECT      O3G    2 PG   HO2
CONECT      H6     1 C6
CONECT      H2'    1 C2
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT     H2''    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HO1    1 O2B
xxCONECT      HO2    1 O3G
xxCONECT      HO3    1 O2G
xxCONECT      HO4    1 O2A
CONECT      HO5    1 O2
END   
HET    U3H             45
HETNAM     U3H 3'-DEOXY-URIDINE 5'-TRIPHOSPHATE
FORMUL      U3H    C9 H17 N2 O14 P3

RESIDUE   U3P     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O1P    2 P   HOP1
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT     HOP1    1 O1P
xxCONECT     HOP3    1 O3P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
END   
HET    U3P             34
HETNAM     U3P 3'-URIDINEMONOPHOSPHATE
FORMUL      U3P    C9 H13 N2 O9 P1

RESIDUE   U49     54
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   N5   C6
CONECT      C3     3 C1   C7   C8
CONECT      C4     3 C1   C9   H41
CONECT      N5     3 C2   C10  C11
CONECT      C6     3 C2   C12  H61
CONECT      C7     3 C3   C13  H71
CONECT      C8     3 C3   C12  H81
CONECT      C9     3 C4   C13  O14
CONECT      C10    4 N5   C15 H101 H102
CONECT      C11    3 N5   C17  O39
CONECT      C12    3 C6   C8  H121
CONECT      C13    3 C7   C9  H131
CONECT      O14    2 C9   C18
CONECT      C15    4 C10  C17 H151 H152
CONECT      C17    4 C11  C15  N54 H171
CONECT      C18    3 O14  C20  C21
CONECT      C20    3 C18  C23  C24
CONECT      C21    3 C18  C25 H211
CONECT      C22    4 C26  N54 H221 H222
CONECT      C23    3 C20  C27 H231
CONECT      C24    2 C20  N28
CONECT      C25    3 C21  C27  C29
CONECT      C26    3 C22  N30  C31
CONECT      C27    3 C23  C25 H271
CONECT      N28    1 C24
CONECT      C29    4 C25  N30 H291 H292
CONECT      N30    3 C26  C29  C32
CONECT      C31    3 C26  N33 H311
CONECT      C32    3 N30  N33 H321
CONECT      N33    2 C31  C32
CONECT      O39    1 C11
CONECT      N54    3 C17  C22 H541
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H541    1 N54
END   
HET    U49             54
HETSYN     U49 COMPOUND 49
HETNAM     U49 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,
HETNAM   2 U49 14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,
HETNAM   3 U49 12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE
FORMUL      U49    C26 H21 N5 O2

RESIDUE   U55     29
CONECT      N17    3 C11 H171 H172
CONECT      C11    3 N17  N12  C16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14 H131
CONECT      N14    2 C13  C15
CONECT      C16    3 C11  C15 H161
CONECT      C15    3 N14  C16  N18
CONECT      N18    3 C15  C01 H181
CONECT      C01    3 N18  C06  C02
CONECT      C06    3 C01  C05 H061
CONECT      C05    3 C06  C04 H051
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C05  C03  S07
CONECT      S07    4 C04  O08  O09  N10
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      N10    3 S07 H101 H102
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H181    1 N18
CONECT     H061    1 C06
CONECT     H051    1 C05
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    U55             29
HETNAM     U55 4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE
FORMUL      U55    C10 H11 N5 O2 S1

RESIDUE   U5P     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    U5P             34
HETNAM     U5P URIDINE-5'-MONOPHOSPHATE
FORMUL      U5P    C9 H13 N2 O9 P1

RESIDUE   U66     61
CONECT      C      3 C1   C2   C3
CONECT      C1     3 C    N    C4
CONECT      C2     3 C    C5   C6
CONECT      C3     3 C    C7   H31
CONECT      N      3 C1   C8   C9
CONECT      C4     3 C1   C10  H41
CONECT      C5     3 C2   C11  H51
CONECT      C6     3 C2   C10  H61
CONECT      C7     3 C3   C11  O
CONECT      C8     3 N    C12  O13
CONECT      C9     4 N    C14  H91  H92
CONECT      C10    3 C4   C6  H101
CONECT      C11    3 C5   C7  H111
CONECT      O      2 C7   C15
CONECT      C12    4 C8   C14  N16 H121
CONECT      O13    1 C8
CONECT      C14    4 C9   C12 H141 H142
CONECT      C15    4 O    C17  C18 H151
CONECT      N16    3 C12  C19 H161
CONECT      C17    4 C15  C20  C21 H117
CONECT      C18    4 C15  C22 H181 H182
CONECT      C19    4 N16  C23 H191 H192
CONECT      C20    4 C17  C24 H201 H202
CONECT      C21    2 C17  N25
CONECT      C22    3 C18  C24  C26
CONECT      C23    4 C19  C27 H231 H232
CONECT      C24    3 C20  C22 H241
CONECT      N25    1 C21
CONECT      C26    4 C22  N28 H261 H262
CONECT      C27    3 C23  N28  C29
CONECT      N28    3 C26  C27  C30
CONECT      C29    3 C27  NZ  H291
CONECT      C30    3 N28  NZ  H301
CONECT      NZ     2 C29  C30
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H161    1 N16
CONECT     H117    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H301    1 C30
END   
HET    U66             61
HETSYN     U66 COMPOUND 66
HETNAM     U66 (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO
HETNAM   2 U66 -12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,1
HETNAM   3 U66 3]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE
FORMUL      U66    C27 H27 N5 O2

RESIDUE   U73     33
CONECT      O11    1 C10
CONECT      C10    3 O11  N9   C12
CONECT      N9     2 C10  C3
CONECT      C3     3 N9   N4   S2
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N4   C1   H5
CONECT      S2     2 C3   C1
CONECT      C1     3 C5   S2   C6
CONECT      C6     4 C1   C8   C7   H6
CONECT      C8     4 C6  H8C1 H8C2 H8C3
CONECT      C7     4 C6  H7C1 H7C2 H7C3
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17  H18
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
END   
HET    U73             33
HETNAM     U73 N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE
FORMUL      U73    C13 H15 N3 O1 S1

RESIDUE   U89     86
CONECT      N      3 CA   C28  HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HOE
CONECT      OE2    1 CD
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    2 C    HOT
CONECT      OT2    1 C
CONECT      C1     4 C2   OP4  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   O6   C7
CONECT      O6     1 C6
CONECT      C7     4 C6   S    H71  H72
CONECT      S      2 C7   C8
CONECT      C8     4 S    C9   H81  H82
CONECT      C9     3 C8   O9   N10
CONECT      O9     1 C9
CONECT      N10    3 C9   C11  C22
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  O15  N16
CONECT      O15    1 C15
CONECT      N16    3 C15  C17  HN6
CONECT      C17    3 N16  N18  N19
CONECT      N18    3 C17 HN81 HN82
CONECT      N19    2 C17  C20
CONECT      C20    3 C14  N19  N21
CONECT      N21    3 C20 HN11 HN12
CONECT      C22    3 N10  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 N    C25  O28
CONECT      O28    1 C28
CONECT      OP4    2 C1   P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HOE    1 OE1
CONECT      HOT    1 OT1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN6    1 N16
CONECT     HN81    1 N18
CONECT     HN82    1 N18
CONECT     HN11    1 N21
CONECT     HN12    1 N21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    U89             86
HETNAM     U89 N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-
HETNAM   2 U89 PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-E
HETNAM   3 U89 THYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID
FORMUL      U89    C27 H38 N7 O12 P1 S1

RESIDUE   U8U     42
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C
CONECT      C6     3 N1   C5   H6
CONECT      C      4 C5   N    HC1  HC2
CONECT      N      3 C    CA   HN1
CONECT      CA     4 N    HA1  HA2  HA3
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O3'    2 C3' HO3'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HN1    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      H1'    1 C1'
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT     HO3'    1 O3'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    U8U             42
HETNAM     U8U 5-METHYLAMINOMETHYL-2-THIOURIDINE-5'-MONOPHOSPHATE
FORMUL      U8U    C11 H18 N3 O8 P1 S1

RESIDUE   UA1     69
CONECT      O50    1 C49
CONECT      C49    3 O50  O51  N32
CONECT      O51    2 C49  C52
CONECT      C52    4 O51  C55  C54  C53
CONECT      C55    4 C52 H551 H552 H553
CONECT      C54    4 C52 H541 H542 H543
CONECT      C53    4 C52 H531 H532 H533
CONECT      N32    3 C49  C31 HN32
CONECT      C31    4 N32  C34  C28  H31
CONECT      C34    4 C31  C37 H341 H342
CONECT      C37    3 C34  C39  C40
CONECT      C39    3 C37  C42  H39
CONECT      C42    3 C39  C38  H42
CONECT      C38    3 C42  O47  C41
CONECT      O47    2 C38 HO47
CONECT      C41    3 C38  C40  H41
CONECT      C40    3 C37  C41  H40
CONECT      C28    3 C31  O30  N19
CONECT      O30    1 C28
CONECT      N19    3 C28  C11 HN19
CONECT      C11    4 N19  C20  C66  H11
CONECT      C20    3 C11  N22  O21
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22 H231 H232 H233
CONECT      O21    1 C20
CONECT      C66    4 C11  C7  H661 H662
CONECT      C7     3 C66  C4   C3
CONECT      C4     3 C7   C2   H4
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C7   C6   H3
CONECT      C6     3 C3   C5   H6
CONECT      C5     3 C2   C6   N9
CONECT      N9     3 C5   S14  HN9
CONECT      S14    4 N9   O15  O16  O17
CONECT      O15    2 S14 HO15
CONECT      O16    1 S14
CONECT      O17    1 S14
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     HN32    1 N32
CONECT      H31    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT     HO47    1 O47
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT     HN19    1 N19
CONECT      H11    1 C11
CONECT     HN22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HO15    1 O15
END   
HET    UA1             69
HETNAM     UA1 N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMIN
HETNAM   2 UA1 O)-L-PHENYLALANINAMIDE
FORMUL      UA1    C24 H32 N4 O8 S1

RESIDUE   UA2     34
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   C9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    3 C4'  C1' HN4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N4'  C2'  C9   H1'
CONECT      C9     3 C4   C1'  C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C5   C8   HN7
CONECT      N6     3 C6  HN61 HN62
CONECT      H2     1 C2
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HN4'    1 N4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    UA2             34
HETNAM     UA2 3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMID
HETNAM   2 UA2 IN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R
FORMUL      UA2    C11 H15 N5 O3

RESIDUE   UA3     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4'  H51  H52
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O3P    2 P    H3P
CONECT      P      4 O3'  O3P  O1P  O2P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H5'    1 O5'
CONECT      H51    1 C5'
CONECT      H52    1 C5'
CONECT      H4     1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
END   
HET    UA3             34
HETSYN     UA3 1-(3-O-PHOSPHONO-BETA-L-ARABINOFURANOSYL)PYRIMIDINE-2,4
HETSYN   2 UA3 (1H,3H)-DIONE
HETNAM     UA3 URACIL ARABINOSE-3'-PHOSPHATE
FORMUL      UA3    C9 H13 N2 O9 P1

RESIDUE   UA4     62
CONECT      C5     3 N4   N6   N8
CONECT      C10    4 C9  H101 H102 H103
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 N20  C16  C14
CONECT      C22    4 N20  C23 H221 H222
CONECT      C24    4 C23  O25 H241 H242
CONECT      C26    4 O25 H261 H262 H263
CONECT      C28    3 C29  C27  H28
CONECT      F34    1 C31
CONECT      C31    3 F34  C32  C30
CONECT      C32    3 C31  C27  H32
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C28  C30  F33
CONECT      F33    1 C29
CONECT      C27    3 C28  C32  C18
CONECT      C18    4 C27  C35  C19  O17
CONECT      C35    4 C18 H351 H352 H353
CONECT      C19    3 C18  O21  N20
CONECT      O21    1 C19
CONECT      N20    3 C15  C22  C19
CONECT      C23    4 C22  C24 H231 H232
CONECT      O25    2 C24  C26
CONECT      C16    3 C15  C11  H16
CONECT      C14    3 C13  C15  O17
CONECT      O17    2 C18  C14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C2
CONECT      C2     3 C11  C1   C3
CONECT      C1     3 C2   C9   N6
CONECT      C9     4 C10  C1   H91  H92
CONECT      C3     3 C2   N7   N4
CONECT      N7     3 C3  HN71 HN72
CONECT      N4     2 C5   C3
CONECT      N6     2 C5   C1
CONECT      N8     3 C5  HN81 HN82
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H13    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H28    1 C28
CONECT      H32    1 C32
CONECT      H30    1 C30
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    UA4             62
HETNAM     UA4 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLU
HETNAM   2 UA4 OROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZ
HETNAM   3 UA4 IN-3(4H)-ONE
FORMUL      UA4    C25 H27 F2 N5 O3

RESIDUE   UA5     24
CONECT      O3     1 S1
CONECT      S1     4 O3   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     2 S1   HO2
CONECT      N1     3 S1   C3   HN1
CONECT      C3     3 N1   C6   C1
CONECT      C6     3 C3   C2   H6
CONECT      C2     3 C6   C5   H2
CONECT      C5     3 C2   C7   C4
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C3   C4   H1
CONECT      HO2    1 O2
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H4     1 C4
CONECT      H1     1 C1
END   
HET    UA5             24
HETNAM     UA5 (4-ETHYLPHENYL)SULFAMIC ACID
FORMUL      UA5    C8 H11 N1 O3 S1

RESIDUE   UAA     18
CONECT      O2     1 C2
CONECT      N3     3 C4   C2   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N1
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     3 C7   O8A  O8B
CONECT      O8A    1 C8
CONECT      O8B    2 C8   HO1
CONECT      O4     1 C4
CONECT      C2     3 O2   N3   N1
CONECT      N1     3 C6   C2   H1
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H1     1 N1
CONECT      HO1    1 O8B
END   
HET    UAA             18
HETSYN     UAA 6-CARBOXYMETHYLURACIL
HETNAM     UAA URACIL-6-ACETIC ACID
FORMUL      UAA    C6 H6 N2 O4

RESIDUE   UAG    101
CONECT      C6     3 C5   N1   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1B
CONECT      C1B    4 N1   C2B  O4B  H1B
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2'    2 C2B HO'2
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO'3
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1'
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      O1'    2 PB   C1'
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2'  C7' HN2'
CONECT      C7'    3 N2'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  C18
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6' HO6'
CONECT      C18    4 O3'  C20  C19  H18
CONECT      C20    4 C18 H201 H202 H203
CONECT      C19    3 C18  O18  N4
CONECT      O18    1 C19
CONECT      N4     3 C19  C21  HN4
CONECT      C21    4 N4   C23  C22  H21
CONECT      C23    4 C21 H231 H232 H233
CONECT      C22    3 C21  O19  N5
CONECT      O19    1 C22
CONECT      N5     3 C22  C24  HN5
CONECT      C24    4 N5   C25  C28  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  O20  O21
CONECT      O20    1 C27
CONECT      O21    2 C27  HO1
CONECT      C28    3 C24  O22  O23
CONECT      O22    1 C28
CONECT      O23    2 C28  HO3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO'2    1 O2'
CONECT      H3B    1 C3B
CONECT     HO'3    1 O3B
CONECT      H4B    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HN2'    1 N2'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO6'    1 O6'
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN4    1 N4
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HN5    1 N5
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
xxCONECT      HO1    1 O21
xxCONECT      HO3    1 O23
END   
HET    UAG            101
HETNAM     UAG URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLU
HETNAM   2 UAG TAMATE
FORMUL      UAG    C28 H43 N5 O23 P2

RESIDUE   UAP     23
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   O61  O62
CONECT      O2     2 C2   S
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O61    1 C6
CONECT      O62    2 C6   HO6
CONECT      S      4 O2   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      HO6    1 O62
CONECT     HOS3    1 O3S
END   
HET    UAP             23
HETNAM     UAP 1,4-DIDEOXY-5-DEHYDRO-O2-SULFO-GLUCURONIC ACID
FORMUL      UAP    C6 H8 O8 S1

RESIDUE   UAR     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    UAR             34
HETNAM     UAR URACIL ARABINOSE-5'-PHOSPHATE
FORMUL      UAR    C9 H13 N2 O9 P1

RESIDUE   UBA     39
CONECT      OXT    1 C
CONECT      C      3 OXT  O    CA
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   N4   HB1  HB2
CONECT      N4     3 CB   C5   C3
CONECT      C5     3 N4   O8   N6
CONECT      O8     1 C5
CONECT      N6     3 C5   C1   C17
CONECT      C1     3 N6   O7   C2
CONECT      O7     1 C1
CONECT      C2     3 C1   C6   C3
CONECT      C6     4 C2   H61  H62  H63
CONECT      C3     3 N4   C2   H3
CONECT      C17    4 N6   C18 H171 H172
CONECT      C18    3 C17  C23  C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  S20  H22
CONECT      S20    2 C22  C19
CONECT      C19    3 C18  S20  C10
CONECT      C10    3 C19  O2   O1
CONECT      O2     2 C10  HO2
CONECT      O1     1 C10
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H3     1 C3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      HO2    1 O2
END   
HET    UBA             39
HETNAM     UBA (S)-1-(2-AMINO-2-CARBOXYETHYL)-3(2-CARBOXYTHIOPHENE-3-Y
HETNAM   2 UBA L-METHYL)-5-METHYLPYRIMIDINE-2,4-DIONE
FORMUL      UBA    C14 H15 N3 O6 S1

RESIDUE   UBB     32
CONECT      O1P    2 P    H1P
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    UBB             32
HETNAM     UBB 2',3'-DIDEOXY-URIDINE-5'-MONOPHOSPHATE
FORMUL      UBB    C9 H13 N2 O7 P1

RESIDUE   UBC     39
CONECT      O1     2 C10  HO1
CONECT      C10    3 O1   O2   C22
CONECT      O2     1 C10
CONECT      C22    3 C10  C23  C21
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C21  H26
CONECT      C21    3 C22  C26  C17
CONECT      C17    4 C21  N6  H171 H172
CONECT      N6     3 C17  C5   C1
CONECT      C5     3 N6   O8   N4
CONECT      O8     1 C5
CONECT      C1     3 N6   O7   C2
CONECT      O7     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   H3
CONECT      N4     3 C5   C3   CB
CONECT      CB     4 N4   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      HO1    1 O1
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO     1 O
END   
HET    UBC             39
HETNAM     UBC (S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIM
HETNAM   2 UBC IDINE-2,4-DIONE
FORMUL      UBC    C15 H15 N3 O6

RESIDUE   UC1     40
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   CL
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      O7     2 C8   C11
CONECT      C8     3 O7   C9   CA
CONECT      C9     3 C8   C10  C
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O7   C10  H11
CONECT      CA     4 C8   HA1  HA2  HA3
CONECT      C      3 C9   S    N
CONECT      S      1 C
CONECT      N      3 C    C1   HN
CONECT      C1     3 C2   C6   N
CONECT      C3     3 C2   C4   OB
CONECT      CL     1 C4
CONECT      OB     2 C3   CC
CONECT      CC     4 OB   CD   HC1  HC2
CONECT      CD     3 CC   CE   HD
CONECT      CE     3 CD   CF   CG
CONECT      CF     4 CE   HF1  HF2  HF3
CONECT      CG     4 CE   HG1  HG2  HG3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HN     1 N
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD     1 CD
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HF3    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
END   
HET    UC1             40
HETSYN     UC1 UC781
HETNAM     UC1 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL
HETNAM   2 UC1 -BUT-2-ENYLOXY)-PHENYL]-AMIDE
FORMUL      UC1    C17 H18 Cl1 N1 O2 S1

RESIDUE   UC2     42
CONECT      O7     2 C8   C11
CONECT      C8     3 O7   C9   CA
CONECT      C9     3 C8   C10  C
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O7   C10  H11
CONECT      CA     4 C8   HA1  HA2  HA3
CONECT      C      3 C9   S    N
CONECT      S      1 C
CONECT      N      3 C    C1   HN
CONECT      C1     3 N    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CB
CONECT      C4     3 C3   C5   CL
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL     1 C4
CONECT      CB     3 C3   NC   HB
CONECT      NC     2 CB   OD
CONECT      OD     2 NC   CE
CONECT      CE     4 OD   CF   CG   CH
CONECT      CF     4 CE   HF1  HF2  HF3
CONECT      CG     4 CE   HG1  HG2  HG3
CONECT      CH     4 CE   HH1  HH2  HH3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HF3    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
END   
HET    UC2             42
HETSYN     UC2 UC10
HETNAM     UC2 N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARB
HETNAM   2 UC2 OTHIAMIDE
FORMUL      UC2    C17 H19 Cl1 N2 O2 S1

RESIDUE   UC3     38
CONECT      C      3 S    N    OF
CONECT      S      1 C
CONECT      N      3 C    C1   HN
CONECT      C1     3 N    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CA
CONECT      C4     3 C3   CL4  C5
CONECT      CL4    1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C3   OB   OA
CONECT      OB     2 CA   CC
CONECT      OA     1 CA
CONECT      CC     4 OB   CD   CE   HC
CONECT      CD     4 CC   HD1  HD2  HD3
CONECT      CE     4 CC   HE1  HE2  HE3
CONECT      OF     2 C    CG
CONECT      CG     4 OF   CH   CI   HG
CONECT      CH     4 CG   HH1  HH2  HH3
CONECT      CI     4 CG   HI1  HI2  HI3
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HC     1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HG     1 CG
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HI3    1 CI
END   
HET    UC3             38
HETSYN     UC3 UC38
HETNAM     UC3 1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]ME
HETNAM   2 UC3 THYL]AMINO]-BENZOATE
FORMUL      UC3    C14 H18 Cl1 N1 O3 S1

RESIDUE   UC4     41
CONECT      CL     1 C2
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 CL   C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N
CONECT      C6     3 C1   C5   H6
CONECT      O7     1 C7
CONECT      C7     3 C1   O7   O8
CONECT      O8     2 C7   C8
CONECT      C8     4 O8   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      OA     2 CB   CE
CONECT      CB     3 OA   CC   CF
CONECT      CC     3 CB   S    CG
CONECT      S      2 CC   CD
CONECT      CD     4 S    CE   HD1  HD2
CONECT      CE     4 OA   CD   HE1  HE2
CONECT      CF     4 CB   HF1  HF2  HF3
CONECT      OG     1 CG
CONECT      CG     3 CC   OG   N
CONECT      N      3 C5   CG   HN
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HF3    1 CF
CONECT      HN     1 N
END   
HET    UC4             41
HETSYN     UC4 UC84
HETNAM     UC4 1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OX
HETNAM   2 UC4 ATHIIN-3-YL)CARBONYL]AMINO]BENZOATE
FORMUL      UC4    C16 H18 Cl1 N1 O4 S1

RESIDUE   UC5     40
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  C3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      C3A    4 PA   PB  H3A1 H3A2
CONECT      PB     4 C3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    2 PB  HO2B
CONECT      O3B    1 PB
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
xxCONECT     HO1B    1 O1B
xxCONECT     HO2B    1 O2B
END   
HET    UC5             40
HETNAM     UC5 2'-DEOXY-5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]U
HETNAM   2 UC5 RIDINE
FORMUL      UC5    C10 H16 N2 O10 P2

RESIDUE   UCB     72
CONECT      N1     4 C4   C5   C17  C27
CONECT      N2     3 C2   C3   H25
CONECT      C1     3 C12  C20  C22
CONECT      C2     3 N2   C12  O1
CONECT      C3     4 N2   C10  C16  H32
CONECT      C4     4 N1   C21  H2   H12
CONECT      C5     4 N1   C10  H7   H16
CONECT      C6     4 C14  C23  H3   H21
CONECT      C7     3 C9   C13  H5
CONECT      C8     4 C18  C21  H9   H27
CONECT      C9     3 C7   C15  CL1
CONECT      C10    4 C3   C5   H6   H20
CONECT      C11    3 C25  C28  H30
CONECT      C12    4 C1   C2   C26  H17
CONECT      C13    3 C7   C24  H29
CONECT      C14    4 C6   C19  H1   H28
CONECT      C15    3 C9   C26  H18
CONECT      C16    4 C3   C17  H11  H14
CONECT      C17    4 N1   C16  H8   H23
CONECT      C18    4 C8   C19  H19  H24
CONECT      C19    4 C14  C18  H15  H34
CONECT      C20    3 C1   C28  O2
CONECT      C21    4 C4   C8   C23  H33
CONECT      C22    3 C1   C25  H13
CONECT      C23    4 C6   C21  H10  H31
CONECT      C24    3 C13  C26  O2
CONECT      C25    3 C11  C22  CL2
CONECT      C26    3 C12  C15  C24
CONECT      C27    4 N1   C29  H22  H26
CONECT      C28    3 C11  C20  H4
CONECT      O1     1 C2
CONECT      O2     2 C20  C24
CONECT      CL1    1 C9
CONECT      CL2    1 C25
CONECT      C29    4 C27 H291 H292 H293
CONECT      H25    1 N2
CONECT      H32    1 C3
CONECT      H2     1 C4
CONECT      H12    1 C4
CONECT      H7     1 C5
CONECT      H16    1 C5
CONECT      H3     1 C6
CONECT      H21    1 C6
CONECT      H5     1 C7
CONECT      H9     1 C8
CONECT      H27    1 C8
CONECT      H6     1 C10
CONECT      H20    1 C10
CONECT      H30    1 C11
CONECT      H17    1 C12
CONECT      H29    1 C13
CONECT      H1     1 C14
CONECT      H28    1 C14
CONECT      H18    1 C15
CONECT      H11    1 C16
CONECT      H14    1 C16
CONECT      H8     1 C17
CONECT      H23    1 C17
CONECT      H19    1 C18
CONECT      H24    1 C18
CONECT      H15    1 C19
CONECT      H34    1 C19
CONECT      H33    1 C21
CONECT      H13    1 C22
CONECT      H10    1 C23
CONECT      H31    1 C23
CONECT      H22    1 C27
CONECT      H26    1 C27
CONECT      H4     1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    UCB             72
HETSYN     UCB UCB35625
HETNAM     UCB 1-(CYCLOHEPTYLMETHYL)-4-{[(2,7-DICHLORO-9H-XANTHEN-9-YL
HETNAM   2 UCB )CARBONYL]AMINO}-1-ETHYLPIPERIDINIUM
FORMUL      UCB    C29 H37 Cl2 N2 O2 1+

RESIDUE   UCD     47
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      CAP    3 CAA  OAB  N2
CONECT      OAB    1 CAP
CONECT      N2     3 CAP  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   O5   H1
CONECT      O1     2 C1   HO1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   CAX
CONECT      CAX    4 O3   OAM  CAU  HAX
CONECT      OAM    2 CAX  CAR
CONECT      CAR    3 OAM  CAQ  CAJ
CONECT      CAQ    3 CAR  OAE  OAC
CONECT      OAE    2 CAQ  HAE
CONECT      OAC    1 CAQ
CONECT      CAJ    3 CAR  CAS  HAJ
CONECT      CAS    4 CAJ  OAF  CAU  HAS
CONECT      OAF    2 CAS  HAF
CONECT      CAU    4 CAX  CAS  OAH  HAU
CONECT      OAH    2 CAU  HAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HAX    1 CAX
xxCONECT      HAE    1 OAE
CONECT      HAJ    1 CAJ
CONECT      HAS    1 CAS
CONECT      HAF    1 OAF
CONECT      HAU    1 CAU
CONECT      HAH    1 OAH
END   
HET    UCD             47
HETSYN     UCD 4-DEOXY-L-THREO-HEX-4-ENOPYRANOSYLURONIC ACID-(1,3)-N-A
HETSYN   2 UCD CETYL-D-GALACTOSAMINE; UNSATURATED CHONDROITIN DISACCHA
HETSYN   3 UCD RIDE
HETNAM     UCD (4S,5R,6R)-6-((2R,3R,4R,5R,6R)-3-ACETAMIDO-2,5-DIHYDROX
HETNAM   2 UCD Y-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-4-YLOXY)-4,5-DI
HETNAM   3 UCD HYDROXY-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      UCD    C14 H21 N1 O11

RESIDUE   UCL     33
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   CL
CONECT      C6     3 N1   C5   H6
CONECT      CL     1 C5
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
END   
HET    UCL             33
HETNAM     UCL 5-CHLORO-2'-DEOXYURIDINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      UCL    C9 H12 Cl1 N2 O8 P1

RESIDUE   UCM     45
CONECT      N18    3 C29  C27  H18
CONECT      C29    3 N18  O30  C10
CONECT      O30    1 C29
CONECT      C10    3 C29  C09  C11
CONECT      C09    3 C10  C15  C08
CONECT      C15    3 C09  C16  C31
CONECT      C16    3 C15  C34  N17
CONECT      C34    3 C16  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C15  C32  H31
CONECT      N17    3 C16  C08  C02
CONECT      C08    3 C09  N17  C07
CONECT      C07    3 C08  N06  C12
CONECT      N06    3 C07  C14  C05
CONECT      C14    3 N06  C13  C19
CONECT      C13    3 C14  C22  C12
CONECT      C22    3 C13  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C14  C20  H19
CONECT      C12    3 C07  C13  C11
CONECT      C11    3 C10  C12  C27
CONECT      C27    3 N18  C11  O28
CONECT      O28    1 C27
CONECT      C05    4 N06  O01  C04  H05
CONECT      O01    2 C05  C02
CONECT      C02    4 N17  O01  C03  H02
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C05  C03 H041 H042
CONECT      H18    1 N18
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H05    1 C05
CONECT      H02    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
END   
HET    UCM             45
HETSYN     UCM SB218078
HETNAM     UCM REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDO
HETNAM   2 UCM LO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCI
HETNAM   3 UCM NE-1,3(2H)-DIONE
FORMUL      UCM    C24 H15 N3 O3

RESIDUE   UCN     62
CONECT      O37    2 C9   H37
CONECT      C9     4 O37  N1   C10  H9
CONECT      N1     3 C9   C8   HN1
CONECT      C8     3 N1   O5   C7
CONECT      O5     1 C8
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   C19
CONECT      C5     3 C6   C20  C4
CONECT      C20    3 C5   C1   N3
CONECT      C1     3 C20  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      N3     3 C20  C19  C25
CONECT      C19    3 C6   N3   C18
CONECT      C18    3 C19  N2   C11
CONECT      N2     3 C18  C17  C21
CONECT      C17    3 N2   C12  C16
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C17  C15  H16
CONECT      C11    3 C18  C12  C10
CONECT      C10    3 C9   C7   C11
CONECT      C21    4 N2   O4   C22  C26
CONECT      O4     2 C21  C25
CONECT      C25    4 N3   O4   C24  H25
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  N4   C22  H23
CONECT      N4     3 C23  C28  HN4
CONECT      C28    4 N4  H281 H282 H283
CONECT      C22    4 C21  C23  O6   H22
CONECT      O6     2 C22  C27
CONECT      C27    4 O6  H271 H272 H273
CONECT      C26    4 C21 H261 H262 H263
CONECT      H37    1 O37
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H25    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT      HN4    1 N4
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H22    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    UCN             62
HETNAM     UCN 7-HYDROXYSTAUROSPORINE
FORMUL      UCN    C28 H26 N4 O4

RESIDUE   UCP     45
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  CC
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      CC     4 PB   PG  HCC1 HCC2
CONECT      PG     4 CC   O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    UCP             45
HETNAM     UCP PHOSPHOMETHYL PHOSPHONIC ACID DEOXYURIDYLATE ESTER
FORMUL      UCP    C10 H17 N2 O13 P3

RESIDUE   UD1     66
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  N2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C7'    3 C8'  N2'  O7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      N2'    3 C2'  C7' HN2'
CONECT      O1'    2 C1'  PB
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      O7'    1 C7'
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1B    4 N1   C2B  O4B  H1B
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2'    2 C2B HO2'
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      O3B    2 C3B HO3A
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O1'  O3A  O1B  O2B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     HN2'    1 N2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2'    1 O2'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HO3A    1 O3B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
END   
HET    UD1             66
HETNAM     UD1 URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
FORMUL      UD1    C17 H27 N3 O17 P2

RESIDUE   UD2     66
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  N2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C7'    3 C8'  N2'  O7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      N2'    3 C2'  C7' HN2'
CONECT      O1'    2 C1'  PB
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      O7'    1 C7'
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1B    4 N1   C2B  O4B  H1B
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2'    2 C2B HO2'
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      O3B    2 C3B HO3A
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O1'  O3A  O1B  O2B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     HN2'    1 N2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2'    1 O2'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HO3A    1 O3B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
END   
HET    UD2             66
HETNAM     UD2 URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE
FORMUL      UD2    C17 H27 N3 O17 P2

RESIDUE   UD5     33
CONECT      P      3 OP1  OP2  O5'
CONECT      OP1    2 P    H1P
CONECT      OP2    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   F
CONECT      C6     3 N1   C5   H6
CONECT      F      1 C5
xxCONECT      H1P    1 OP1
xxCONECT      H2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
END   
HET    UD5             33
HETNAM     UD5 5-FLUOROURIDINE
FORMUL      UD5    C9 H12 F1 N2 O8 P1

RESIDUE   UDA     81
CONECT      C1     3 N1   C6   O1
CONECT      N1     3 C1   C3   HN1
CONECT      C3     3 N1   N2   O2
CONECT      N2     3 C3   C5   C2
CONECT      C5     3 N2   C6   H6
CONECT      C6     3 C1   C5   H7
CONECT      O1     1 C1
CONECT      O2     1 C3
CONECT      C9     4 C2   C15  O11  H9
CONECT      C2     4 N2   C9   O3   H3
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C15  C12  H4
CONECT      C15    4 C9   C4   O14  H5
CONECT      C12    4 C4   O4  H121 H122
CONECT      O14    2 C15  H14
CONECT      O11    2 C9   H11
CONECT      O4     2 C12  P1
CONECT      P1     4 O4   O5   O6   O7
CONECT      O5     1 P1
CONECT      O6     2 P1   HO6
CONECT      O7     2 P1   P2
CONECT      P2     4 O7   O8   O9   O10
CONECT      O8     2 P2   C10
CONECT      O9     1 P2
CONECT      O10    2 P2   H2
CONECT      C10    4 O8   C18  O23  H10
CONECT      C18    4 C10  C13  N3   H18
CONECT      C13    4 C18  C20  O21  H13
CONECT      C20    4 C13  C16  O22  H20
CONECT      C16    4 C20  C17  O23  H16
CONECT      C17    4 C16  O24 H171 H172
CONECT      C7     3 N3   O12  C8
CONECT      N3     3 C18  C7   HN3
CONECT      O21    2 C13  C11
CONECT      O22    2 C20  H22
CONECT      O23    2 C10  C16
CONECT      O24    2 C17  H24
CONECT      O12    1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C11    4 O21  C19  O13  C14
CONECT      C19    4 C11 H191 H192 H193
CONECT      O13    2 C11  P3
CONECT      P3     4 O13  O15  O16  O17
CONECT      O15    2 P3   H15
CONECT      O16    2 P3   H1
CONECT      O17    1 P3
CONECT      C14    3 C11  O18  O19
CONECT      O18    1 C14
CONECT      O19    2 C14  H19
CONECT      HN1    1 N1
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H9     1 C9
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 O14
CONECT      H11    1 O11
xxCONECT      HO6    1 O6
CONECT      H2     1 O10
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN3    1 N3
CONECT      H22    1 O22
CONECT      H24    1 O24
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
xxCONECT      H15    1 O15
CONECT      H1     1 O16
xxCONECT      H19    1 O19
END   
HET    UDA             81
HETNAM     UDA 3'-1-CARBOXY-1-PHOSPHONOOXY-ETHOXY-URIDINE-DIPHOSPHATE-
HETNAM   2 UDA N-ACETYLGLUCOSAMINE
FORMUL      UDA    C20 H32 N3 O23 P3

RESIDUE   UDH     59
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1B    4 N1   C2B  O4'  H1'
CONECT      C2B    4 C1B  O2'  C3B  H2'
CONECT      O2'    2 C2B HO2'
CONECT      C3B    4 C2B  C4B  O3'  H3'
CONECT      C4B    4 C3B  O4'  C5B  H4'
CONECT      O4'    2 C1B  C4B
CONECT      O3'    2 C3B HO3'
CONECT      C5B    4 C4B  O5' H5'1 H5'2
CONECT      O5'    2 C5B  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   C1'
CONECT      O3B    2 PB  HOB3
CONECT      C1'    4 O2B  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6'  H5B  H5D
CONECT      C6'    4 C5'  N6' H6'1 H6'2
CONECT      N6'    3 C6' HN'1 HN'2
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3B
CONECT      H4'    1 C4B
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB3    1 O3B
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H5B    1 C5'
CONECT      H5D    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HN'1    1 N6'
CONECT     HN'2    1 N6'
END   
HET    UDH             59
HETNAM     UDH 6-AMINOHEXYL-URIDINE-C1,5'-DIPHOSPHATE
FORMUL      UDH    C15 H27 N3 O12 P2

RESIDUE   UDM     68
CONECT      C1'    4 C2'  CB   O5'  H1'
CONECT      C2'    4 C1'  C3'  N2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C7'    3 C8'  N2'  O7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      N2'    3 C2'  C7'  H3
CONECT      CB     4 C1'  PB   HB1  HB2
CONECT      O3'    2 C3'  H4
CONECT      O4'    2 C4'  H7
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      O7'    1 C7'
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2'  C3D  H2D
CONECT      O2'    2 C2D  H1
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D  H2
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 CB   O3A  O1B  O2B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H3     1 N2'
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H4     1 O3'
CONECT      H7     1 O4'
CONECT      H6'    1 O6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H1     1 O2'
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H2     1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
END   
HET    UDM             68
HETSYN     UDM ((2S,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-(HYDROXYM
HETSYN   2 UDM ETHYL)-TETRAHYDRO-2H-PYRAN-2-YL)METHYLPHOSPHONIC (((2R,
HETSYN   3 UDM 3S,4R,5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-3
HETSYN   4 UDM ,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL PHOSPHORIC) AN
HETSYN   5 UDM HYDRIDE
HETNAM     UDM URIDINE-DIPHOSPHATE-METHYLENE-N-ACETYL-GLUCOSAMINE
FORMUL      UDM    C18 H29 N3 O16 P2

RESIDUE   UDP     39
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    UDP             39
HETNAM     UDP URIDINE-5'-DIPHOSPHATE
FORMUL      UDP    C9 H14 N2 O12 P2

RESIDUE   UDX     56
CONECT      C1'    4 C2'  O5'  O3B  H1'
CONECT      C2'    4 C1'  O2'  C3' H2'1
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4' H3'1
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5' H4'1
CONECT      O4'    2 C4' HO'4
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C1'  C5'
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 C1'  PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D H5A1 H5A2
CONECT      C4D    4 C5D  O4D  C3D H4A1
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D H3A1
CONECT      O3D    2 C3D HOA3
CONECT      C2D    4 C3D  O2D  C1D H2A1
CONECT      O2D    2 C2D HOC2
CONECT      C1D    4 O4D  C2D  N1  H1'1
CONECT      N1     3 C1D  C6   C2
CONECT      C6     3 N1   C5   H61
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H51
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     HO'2    1 O2'
CONECT     H3'1    1 C3'
CONECT     HO'3    1 O3'
CONECT     H4'1    1 C4'
CONECT     HO'4    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5A1    1 C5D
CONECT     H5A2    1 C5D
CONECT     H4A1    1 C4D
CONECT     H3A1    1 C3D
CONECT     HOA3    1 O3D
CONECT     H2A1    1 C2D
CONECT     HOC2    1 O2D
CONECT     H1'1    1 C1D
CONECT      H61    1 C6
CONECT      HN3    1 N3
CONECT      H51    1 C5
END   
HET    UDX             56
HETSYN     UDX UDP-ALPHA-D-XYLOPYRANOSE
HETNAM     UDX URIDINE-5'-DIPHOSPHATE-XYLOPYRANOSE
FORMUL      UDX    C14 H22 N2 O16 P2

RESIDUE   UFG     59
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1D    4 N1   C2D  O4'  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4'  C5D  H4D
CONECT      O4'    2 C1D  C4D
CONECT      O3D    2 C3D HO3'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  F4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2A
CONECT      O3'    2 C3' HO3A
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      F4'    1 C4'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3'    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2A    1 O2'
CONECT     HO3A    1 O3'
CONECT     HO6'    1 O6'
END   
HET    UFG             59
HETNAM     UFG URIDINE-5'-DIPHOSPHATE-4-DEOXY-4-FLUORO-ALPHA-D-GALACTO
HETNAM   2 UFG SE
FORMUL      UFG    C15 H23 F1 N2 O16 P2

RESIDUE   UFM     60
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2A
CONECT      O3'    2 C3' HO3A
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3'    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2A    1 O2'
CONECT     HO3A    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    UFM             60
HETNAM     UFM URIDINE-5'-DIPHOSPHATE-MANNOSE
FORMUL      UFM    C15 H24 N2 O17 P2

RESIDUE   UFP     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   F5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      F5     1 C5
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    UFP             33
HETNAM     UFP 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      UFP    C9 H12 F1 N2 O8 P1

RESIDUE   UFR     35
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C5   O5   H7
CONECT      O5     1 C7
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    UFR             35
HETNAM     UFR 2'-DEOXY-5-FORMYLURIDINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      UFR    C10 H13 N2 O9 P1

RESIDUE   UGA     59
CONECT      C1'    4 C2'  O5'  O3B H1'1
CONECT      C2'    4 C1'  O2'  C3' H2'1
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4' H3'1
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5' H4'1
CONECT      O4'    2 C4' HO'4
CONECT      C5'    4 C4'  O5'  C6' H5'1
CONECT      O5'    2 C1'  C5'
CONECT      C6'    3 C5'  O'P  O'Q
CONECT      O'P    1 C6'
CONECT      O'Q    2 C6' HO'6
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 C1'  PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D H5A1 H5'2
CONECT      C4D    4 C5D  O4D  C3D H4A1
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D H3A1
CONECT      O3D    2 C3D HOA3
CONECT      C2D    4 C3D  O2D  C1D H2A1
CONECT      O2D    2 C2D HOC2
CONECT      C1D    4 O4D  C2D  N1  H1A1
CONECT      N1     3 C1D  C6   C2
CONECT      C6     3 N1   C5   H61
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H51
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     HO'2    1 O2'
CONECT     H3'1    1 C3'
CONECT     HO'3    1 O3'
CONECT     H4'1    1 C4'
CONECT     HO'4    1 O4'
CONECT     H5'1    1 C5'
xxCONECT     HO'6    1 O'Q
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5A1    1 C5D
CONECT     H5'2    1 C5D
CONECT     H4A1    1 C4D
CONECT     H3A1    1 C3D
CONECT     HOA3    1 O3D
CONECT     H2A1    1 C2D
CONECT     HOC2    1 O2D
CONECT     H1A1    1 C1D
CONECT      H61    1 C6
CONECT      HN3    1 N3
CONECT      H51    1 C5
END   
HET    UGA             59
HETSYN     UGA UDP-GLUCURONIC ACID
HETNAM     UGA URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID
FORMUL      UGA    C15 H22 N2 O18 P2

RESIDUE   UHD     48
CONECT      C2     3 N3   S1   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C7   C4A
CONECT      C7     3 C4   C7A  S1
CONECT      C7A    3 C7   O7   C6
CONECT      O7     1 C7A
CONECT      C6     3 C7A  O6   C5
CONECT      O6     2 C6   HO6
CONECT      C4A    3 C4   O4   C5
CONECT      O4     1 C4A
CONECT      C5     3 C6   C4A  C8
CONECT      C8     4 C5   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      S1     2 C2   C7
CONECT      H2     1 C2
CONECT      HO6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    UHD             48
HETSYN     UHD 3-UNDECYL-2-HYDROXYDIOXOBENZOTHIAZOL; UHDBT
HETNAM     UHD 6-HYDROXY-5-UNDECYL-1,3-BENZOTHIAZOLE-4,7-DIONE
FORMUL      UHD    C18 H25 N1 O3 S1

RESIDUE   UI1     52
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3  H21A  H22
CONECT      C3     3 C2   C4   C31
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C30
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C26
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  C20
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  N15  N19
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C14  C18
CONECT      C20    3 C12  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C26
CONECT      C26    3 C10  C25  H26
CONECT      C27    3 C22  N28  N29
CONECT      N28    2 C27  H28
CONECT      N29    3 C27 H291 H292
CONECT      C30    3 C6   C31  H30
CONECT      C31    3 C3   C30  H31
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H11    1 C11
CONECT      H13    1 N13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 N28
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    UI1             52
HETNAM     UI1 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-4-
HETNAM   2 UI1 (PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE
FORMUL      UI1    C23 H21 N7 O1

RESIDUE   UI2     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   N17
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C28
CONECT      C13    3 C4   C12  H13
CONECT      N17    3 C5   C18  H17
CONECT      C18    3 N17  N19  N23
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      C28    3 C12  N29  N30
CONECT      N29    2 C28  H29
CONECT      N30    3 C28 H301 H302
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H17    1 N17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    UI2             33
HETNAM     UI2 8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE
FORMUL      UI2    C15 H13 N5

RESIDUE   UI3     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   C24
CONECT      C6     3 C1   C5   O19
CONECT      C9     3 C3   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C4   C11  H12
CONECT      C16    3 C11  N17  N18
CONECT      N17    2 C16  H17
CONECT      N18    3 C16 H181 H182
CONECT      O19    2 C6   C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      C24    3 C5   C25  C28
CONECT      C25    3 C24  N26  H25
CONECT      N26    3 C25  N27  S34
CONECT      N27    2 N26  C28
CONECT      C28    3 C24  N27  H28
CONECT      S34    4 N26  O35  O36  C37
CONECT      O35    1 S34
CONECT      O36    1 S34
CONECT      C37    4 S34 H371 H372 H373
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H17    1 N17
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    UI3             40
HETNAM     UI3 7-METHOXY-8-[1-(METHYLSULFONYL)-1H-PYRAZOL-4-YL]NAPHTHA
HETNAM   2 UI3 LENE-2-CARBOXIMIDAMIDE
FORMUL      UI3    C16 H16 N4 O3 S1

RESIDUE   UIB     65
CONECT      N1     3 C3  HN11 HN12
CONECT      C3     3 N1   N2   C4
CONECT      N2     2 C3   HN2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C10  C8
CONECT      C10    4 C7   C22  N11  H10
CONECT      C22    4 C10  C16  C20  H22
CONECT      C16    4 C22  C15  C17  H16
CONECT      C15    4 C16  C13  C14  N11
CONECT      C13    4 C15 H131 H132 H133
CONECT      C14    4 C15 H141 H142 H143
CONECT      N11    3 C10  C15  C12
CONECT      C12    4 N11 H121 H122 H123
CONECT      C17    4 C16  N19  C18  H17
CONECT      N19    3 C17  C23  C20
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C26  O29
CONECT      C26    3 C30  C25  O27
CONECT      C25    3 C24  C26  H25
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  O29 H281 H282
CONECT      O29    2 C30  C28
CONECT      C20    3 C22  N19  O21
CONECT      O21    1 C20
CONECT      C18    4 C17  C41 H181 H182
CONECT      C41    4 C18 H411 H412 H413
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H22    1 C22
CONECT      H16    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    UIB             65
HETNAM     UIB (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)
HETNAM   2 UIB -4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]
HETNAM   3 UIB PYRROL-1-YL}-BENZAMIDINE
FORMUL      UIB    C26 H32 N4 O3

RESIDUE   UIC     79
CONECT      C11    4 C12  C16  O13  H11
CONECT      C12    4 C11  C15 H121 H122
CONECT      O1     2 C14  C1
CONECT      C14    4 O1   C2  H141 H142
CONECT      C15    4 C12  C2   C1   H15
CONECT      C16    4 C11  C1  H161 H162
CONECT      C2     4 C14  C15  H21 H22A
CONECT      C1     4 O1   C15  C16  H1
CONECT      O13    2 C11  C21
CONECT      C21    3 O13  O21  N21
CONECT      C22    4 C23  N21  C31  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O21    1 C21
CONECT      N21    3 C21  C22 HN21
CONECT      C31    4 C22  C32  O31  H31
CONECT      C32    4 C31  N31 H321 H322
CONECT      C33    4 C34  N31 H331 H332
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      O31    2 C31 HO31
CONECT      O32    1 S31
CONECT      O33    1 S31
CONECT      N31    3 C32  C33  S31
CONECT      S31    4 O32  O33  N31  C41
CONECT      C41    3 S31  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C3
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C41  C45  H46
CONECT      C3     4 C44  O2  H31A  H32
CONECT      O2     2 C3   HO2
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H1     1 C1
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HN21    1 N21
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     HO31    1 O31
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
END   
HET    UIC             79
HETNAM     UIC (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL {(1S,
HETNAM   2 UIC 2R)-1-BENZYL-2-HYDROXY-3-[{[4-(HYDROXYMETHYL)PHENYL]SUL
HETNAM   3 UIC FONYL}(ISOBUTYL)AMINO]PROPYL}CARBAMATE
FORMUL      UIC    C29 H40 N2 O7 S1

RESIDUE   UIN     47
CONECT      CA     3 CA2  CA6  CG1
CONECT      CA2    3 CA   OA2  OA3
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      CA4    3 OA3  CA5  CD1
CONECT      CA5    3 CA4  CA6  CD6
CONECT      CA6    3 CA   CA5  OA6
CONECT      OA6    2 CA6  HO6
CONECT      CB1    3 CB2  CB6  CG1
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CG1    4 CA   CB1  CG2  HG1
CONECT      CG2    4 CG1  CG3 HG21 HG22
CONECT      CG3    4 CG2 HG31 HG32 HG33
CONECT      CD1    4 CA4  CD2 HD11 HD12
CONECT      CD2    4 CD1  CD3 HD21 HD22
CONECT      CD3    4 CD2  CD4 HD31 HD32
CONECT      CD4    4 CD3  CD5 HD41 HD42
CONECT      CD5    4 CD4  CD6 HD51 HD52
CONECT      CD6    4 CA5  CD5 HD61 HD62
CONECT      HO6    1 OA6
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HG1    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
END   
HET    UIN             47
HETNAM     UIN 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCL
HETNAM   2 UIN OOCTA[B]PYRAN-2-ONE
FORMUL      UIN    C20 H24 O3

RESIDUE   UIP     63
CONECT      N1     2 C3   HN1
CONECT      C3     3 N1   N2   C4
CONECT      N2     3 C3  HN21 HN22
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C10    4 C7   N11  C22  H10
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N11  C14  C16  H15
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    4 C16  N19  C18  H17
CONECT      N19    3 C17  C20  C23
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C10  C16  C20  H22
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  O29  C26
CONECT      O29    2 C30  C28
CONECT      C28    4 O29  O27 H281 H282
CONECT      O27    2 C28  C26
CONECT      C26    3 C30  O27  C25
CONECT      C25    3 C24  C26  H25
CONECT      C18    4 C17  C42 H181 H182
CONECT      C42    4 C18 H421 H422 H423
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H25    1 C25
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    UIP             63
HETNAM     UIP (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-
HETNAM   2 UIP ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BE
HETNAM   3 UIP NZAMIDINE
FORMUL      UIP    C26 H30 N4 O3

RESIDUE   UIQ     66
CONECT      N1     2 C3   HN1
CONECT      C3     3 N1   N2   C4
CONECT      N2     3 C3  HN21 HN22
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C10    4 C7   N11  C22  H10
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N11  C14  C16  H15
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    4 C16  N19  C18  H17
CONECT      N19    3 C17  C20  C23
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C10  C16  C20  H22
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  O29  C26
CONECT      O29    2 C30  C28
CONECT      C28    4 O29  O27 H281 H282
CONECT      O27    2 C28  C26
CONECT      C26    3 C30  O27  C25
CONECT      C25    3 C24  C26  H25
CONECT      C18    4 C17  C41  C42  H18
CONECT      C41    4 C18 H411 H412 H413
CONECT      C42    4 C18 H421 H422 H423
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    UIQ             66
HETNAM     UIQ (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-
HETNAM   2 UIQ ISOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL
HETNAM   3 UIQ )-BENZAMIDINE
FORMUL      UIQ    C27 H32 N4 O3

RESIDUE   UIR     64
CONECT      N1     3 C3  HN11 HN12
CONECT      C3     3 N1   C4   N2
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C10  C6
CONECT      C10    4 C7   N11  C22  H10
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N11  C14  C16  H15
CONECT      C16    4 C15  C17  C22  H16
CONECT      C18    4 C17  C42  C41  H18
CONECT      C17    4 C16  C18  N19  H17
CONECT      C42    4 C18  C41 H421 H422
CONECT      C41    4 C18  C42 H411 H412
CONECT      N19    3 C17  C20  C23
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C10  C16  C20  H22
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C25  C32
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  O27  C30
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  O29 H281 H282
CONECT      O29    2 C28  C30
CONECT      C30    3 C26  O29  C31
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C24  C31  H32
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      N2     2 C3   HN2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN2    1 N2
END   
HET    UIR             64
HETNAM     UIR (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOP
HETNAM   2 UIR ROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BE
HETNAM   3 UIR NZAMIDINE
FORMUL      UIR    C27 H30 N4 O3

RESIDUE   UIZ     70
CONECT      N1     2 C3   HN1
CONECT      C3     3 N1   N2   C4
CONECT      N2     3 C3  HN21 HN22
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C10  C8
CONECT      C10    4 C7   C22  N11  H10
CONECT      C22    4 C10  C20  C16  H22
CONECT      C20    3 C22  O21  N19
CONECT      O21    1 C20
CONECT      N19    3 C20  C23  C17
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  O29  C26
CONECT      O29    2 C30  C28
CONECT      C28    4 O29  O27 H281 H282
CONECT      O27    2 C28  C26
CONECT      C26    3 C30  O27  C25
CONECT      C25    3 C24  C26  H25
CONECT      C17    4 N19  C16  C1   H17
CONECT      C16    4 C22  C17  C15  H16
CONECT      C15    4 C16  C14  N11  H15
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  N11 H121 H122
CONECT      N11    3 C10  C15  C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C1     4 C17  C2  H11A  H12
CONECT      C2     3 C1   C11  C27
CONECT      C11    3 C2   C18  H11
CONECT      C18    3 C11  C19  H18
CONECT      C19    3 C18  C21  H19
CONECT      C21    3 C19  C27  H21
CONECT      C27    3 C2   C21  H27
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H25    1 C25
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H27    1 C27
END   
HET    UIZ             70
HETNAM     UIZ (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1
HETNAM   2 UIZ -BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-B
HETNAM   3 UIZ ENZAMIDINE
FORMUL      UIZ    C31 H32 N4 O3

RESIDUE   UKC     40
CONECT      C1     3 O    C2   N
CONECT      O      2 C1   C
CONECT      C      4 O    H1   H2A  H3A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N1   C14
CONECT      N1     3 C4   C5   C8
CONECT      C5     3 N1   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   N4   H7
CONECT      N4     2 C7   C8
CONECT      C8     3 N1   N4   C9
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N2   H12
CONECT      N2     2 C12  C13
CONECT      C13    3 C9   N2   N3
CONECT      N3     3 C13  C14  C15
CONECT      C14    3 C4   N3   N
CONECT      N      2 C1   C14
CONECT      C15    4 N3   C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H3A    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    UKC             40
HETNAM     UKC 8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7,8,9-PENTAAZA-DIBEN
HETNAM   2 UKC ZO[E,H]AZULENE
FORMUL      UKC    C17 H17 N5 O1

RESIDUE   UKP     91
CONECT      N      3 CA   S    HN1
CONECT      CA     4 N    CB   C    HA1
CONECT      CX     3 CE1  NX1  NX2
CONECT      O      1 C
CONECT      CB     4 CA   CG1 HCB1 HCB2
CONECT      CG1    3 CB   CD1  CD2
CONECT      CD1    3 CG1  CE1 HD11
CONECT      CE1    3 CX   CD1  CZ
CONECT      CZ     3 CE1  CE2  HZ1
CONECT      CE2    3 CZ   CD2 HE21
CONECT      CD2    3 CG1  CE2 HD21
CONECT      NX1    3 CX  HX11 HX12
CONECT      NX2    2 CX  HX21
CONECT      C      3 CA   O    N1
CONECT      C6     3 C7   C11  S
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  C18
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C6   C10  C15
CONECT      C12    4 C7   C13  C14 H121
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 C11  C16  C17 H151
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    4 C9   C19  C20 H181
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      S      4 N    C6   OS1  OS2
CONECT      OS1    1 S
CONECT      OS2    1 S
CONECT      N1     3 C    C1   C5
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   N2   H21  H22
CONECT      N2     3 C2   C4   C21
CONECT      C4     4 N2   C5   H41  H42
CONECT      C5     4 N1   C4   H51  H52
CONECT      C21    3 N2   O1   C22
CONECT      O1     1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23 H241 H242
CONECT      HN1    1 N
CONECT      HA1    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HD11    1 CD1
CONECT      HZ1    1 CZ
CONECT     HE21    1 CE2
CONECT     HD21    1 CD2
CONECT     HX11    1 NX1
CONECT     HX12    1 NX1
CONECT     HX21    1 NX2
CONECT      H81    1 C8
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    UKP             91
HETSYN     UKP [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLA
HETSYN   2 UKP LANINE]]-PIPERAZINE-N'-BETA-ALANINE
HETNAM     UKP [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLA
HETNAM   2 UKP LANINYL]]-N'-BETA-ALANINYL-PIPERAZINE
FORMUL      UKP    C32 H48 N6 O4 S1

RESIDUE   ULA    129
CONECT      O4     1 C7
CONECT      C7     3 O4   C6   C8
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   C1   H21 H22A
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C24
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C36  C10  H9
CONECT      C36    4 C9  H361 H362 H363
CONECT      C10    3 C9   C11  N1
CONECT      C11    3 C10  O5   H11
CONECT      O5     2 C11  C12
CONECT      N1     2 C10  C12
CONECT      C12    3 O5   N1   C13
CONECT      C13    3 C12  C14  N2
CONECT      C14    3 C13  O6   H14
CONECT      O6     2 C14  C15
CONECT      N2     2 C13  C15
CONECT      C15    3 O6   N2   C16
CONECT      C16    3 C15  N3   C17
CONECT      N3     2 C16  C18
CONECT      C17    3 C16  O7   H17
CONECT      O7     2 C17  C18
CONECT      C18    3 N3   O7   C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  O8   C23  H22
CONECT      O8     2 C22  C46
CONECT      C46    4 O8  H461 H462 H463
CONECT      C23    4 C22  C37  C24  H23
CONECT      C37    4 C23 H371 H372 H373
CONECT      C24    4 O2   C23  C25  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C26  C45
CONECT      C45    4 O9  H451 H452 H453
CONECT      C27    4 C26  C38  C28  H27
CONECT      C38    4 C27 H381 H382 H383
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    3 C29  O10  C31
CONECT      O10    1 C30
CONECT      C31    4 C30  C39  C32  H31
CONECT      C39    4 C31 H391 H392 H393
CONECT      C32    4 C31  C33  O11  H32
CONECT      C33    4 C32  C40  C34  H33
CONECT      C40    4 C33 H401 H402 H403
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  N4   H35
CONECT      N4     3 C35  C42  C41
CONECT      C42    4 N4  H421 H422 H423
CONECT      C41    4 N4   O12 H411 H412
CONECT      O12    2 C41 HO21
CONECT      O11    2 C32  C43
CONECT      C43    3 O11  O13  C44
CONECT      O13    1 C43
CONECT      C44    4 C43 H441 H442 H443
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H23    1 C23
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H27    1 C27
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 C31
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     HO21    1 O12
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    ULA            129
HETNAM     ULA ULAPUALIDE A
FORMUL      ULA    C46 H66 N4 O13

RESIDUE   UM3     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3'  P
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      P      4 O3'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    UM3             33
HETNAM     UM3 2'-DEOXYURIDINE 3'-MONOPHOSPHATE
FORMUL      UM3    C9 H13 N2 O8 P1

RESIDUE   UMA     85
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1B    4 N1   C2B  O4B  H1B
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2'    2 C2B HO2'
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      O3B    2 C3B HO3'
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1'
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O1'    2 PB   C1'
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2'  C7'  HN2
CONECT      C7'    3 N2'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  C18
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  HO4
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6'  HO6
CONECT      C18    4 O3'  C19  C20  H18
CONECT      C19    3 C18  O18  N4
CONECT      O18    1 C19
CONECT      C20    4 C18 H201 H202 H203
CONECT      N4     3 C19  C21  HN4
CONECT      C21    4 N4   C22  C23  H21
CONECT      C22    3 C21  O19  O20
CONECT      O19    1 C22
CONECT      O20    2 C22  HO2
CONECT      C23    4 C21 H231 H232 H233
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2'    1 O2'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HO3'    1 O3B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HN2    1 N2'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HO4    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      HO6    1 O6'
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN4    1 N4
CONECT      H21    1 C21
xxCONECT      HO2    1 O20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    UMA             85
HETNAM     UMA URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE
FORMUL      UMA    C23 H36 N4 O20 P2

RESIDUE   UMF     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P
CONECT      C2'    4 C3'  F2'  C1'  H2'
CONECT      F2'    1 C2'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O3P    2 P    H3P
CONECT      P      4 O3'  O3P  O1P  O2P
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
xxCONECT      H3P    1 O3P
xxCONECT      H1P    1 O1P
END   
HET    UMF             33
HETSYN     UMF 1-(2-DEOXY-2-FLUORO-3-O-PHOSPHONO-BETA-L-RIBOFURANOSYL)
HETSYN   2 UMF PYRIMIDINE-2,4(1H,3H)-DIONE
HETNAM     UMF 2'-FLUORO-2'-DEOXYURIDINE 3'-MONOPHOSPHATE
FORMUL      UMF    C9 H12 F1 N2 O8 P1

RESIDUE   UMG    102
CONECT      O1     2 C6   C9
CONECT      C2     3 C3   C1   H2
CONECT      O2     1 C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 O1   C5   C1
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   C1   C10
CONECT      C1     3 C2   C6   C8
CONECT      C9     3 O1   O2   C7
CONECT      C10    4 C8  H101 H102 H103
CONECT      O3     2 C4   C11
CONECT      C11    4 O3   C12  O4   H11
CONECT      C12    4 C11  C13  N1   H12
CONECT      C13    4 C12  C14  O8   H13
CONECT      C14    4 C13  C15  O7   H14
CONECT      C15    4 C14  O4   C16  H15
CONECT      O4     2 C11  C15
CONECT      N1     3 C12  C17  HN1
CONECT      C16    4 C15  O5  H161 H162
CONECT      O5     2 C16  HO5
CONECT      C17    3 N1   O6   C18
CONECT      O6     1 C17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O7     2 C14  C19
CONECT      O8     2 C13  HO8
CONECT      C19    4 O7   C20  O9   H19
CONECT      C20    4 C19  C21  N2   H20
CONECT      C21    4 C20  C22  O13  H21
CONECT      C22    4 C21  C23  O10  H22
CONECT      C23    4 C22  O9   C24  H23
CONECT      O9     2 C19  C23
CONECT      N2     3 C20  C25  HN2
CONECT      O10    2 C22  C27
CONECT      C24    4 C23  O11 H241 H242
CONECT      O11    2 C24  HOB
CONECT      C25    3 N2   O12  C26
CONECT      O12    1 C25
CONECT      C26    4 C25 H261 H262 H263
CONECT      O13    2 C21  HOD
CONECT      C27    4 O10  C28  O14  H27
CONECT      C28    4 C27  C29  N3   H28
CONECT      C29    4 C28  C30  O17  H29
CONECT      C30    4 C29  C31  O15  H30
CONECT      C31    4 C30  O14  C32  H31
CONECT      O14    2 C27  C31
CONECT      N3     3 C28  C33  HN3
CONECT      O15    2 C30  HOF
CONECT      C32    4 C31  O16 H321 H322
CONECT      O16    2 C32  HOG
CONECT      O17    2 C29  HOH
CONECT      C33    3 N3   O18  C34
CONECT      O18    1 C33
CONECT      C34    4 C33 H341 H342 H343
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN1    1 N1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO5    1 O5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO8    1 O8
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HN2    1 N2
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HOB    1 O11
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HOD    1 O13
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      HN3    1 N3
CONECT      HOF    1 O15
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      HOG    1 O16
CONECT      HOH    1 O17
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    UMG            102
HETSYN     UMG METHYLUMBELLIFERYL CHITOTRIOSE
HETNAM     UMG METHYL-UMBELLIFERTL-N-ACETYL-CHITOTRIOSE
FORMUL      UMG    C34 H47 N3 O18

RESIDUE   UMP     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    UMP             33
HETSYN     UMP DUMP
HETNAM     UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
FORMUL      UMP    C9 H13 N2 O8 P1

RESIDUE   UMQ     78
CONECT      C2     4 O2   C1   C3   H21
CONECT      C4     4 C5   O4   C3   H41
CONECT      C5     4 C4   C6   O5   H51
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2  HO21
CONECT      O4     2 C4  HO41
CONECT      C1     4 C2   O1   O5   H11
CONECT      C3     4 C2   C4   O3   H31
CONECT      O1     2 C1   C4'
CONECT      O3     2 C3  HO31
CONECT      O5     2 C5   C1
CONECT      O6     2 C6  HO61
CONECT      C1'    4 C2'  O1'  O5' H1'1
CONECT      C2'    4 C1'  C3'  O2' H2'1
CONECT      C3'    4 C2'  C4'  O3' H3'1
CONECT      C4'    4 O1   C3'  C5' H4'1
CONECT      C5'    4 C4'  C6'  O5' H5'1
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1'  CA
CONECT      O3'    2 C3' HO3'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      O2'    2 C2' HO2'
CONECT      CA     4 O1'  CB   HA1  HA2
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CF   HD1  HD2
CONECT      CF     4 CD   CG   HF1  HF2
CONECT      CG     4 CF   CH   HG1  HG2
CONECT      CH     4 CG   CI   HH1  HH2
CONECT      CI     4 CH   CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     4 CK   HL1  HL2  HL3
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HO21    1 O2
CONECT     HO41    1 O4
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT     HO61    1 O6
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H5'1    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
CONECT     HO2'    1 O2'
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT      HL3    1 CL
END   
HET    UMQ             78
HETSYN     UMQ UNDECYL-BETA-D-MALTOPYRANOSIDE
HETNAM     UMQ UNDECYL-MALTOSIDE
FORMUL      UMQ    C23 H44 O11

RESIDUE   UMS     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3' SE2'  C1'  H2'
CONECT     SE2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      CA'    4SE2'  HA' HA'2 HA'3
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      HA'    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    UMS             37
HETNAM     UMS 2'-METHYLSELENYL-2'-DEOXYURIDINE-5'-PHOSPHATE
FORMUL      UMS    C10 H15 N2 O8 P1 Se1

RESIDUE   UN1     22
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1'  H2'
CONECT      O58    1 C3
CONECT      C1     4 C1'  C6  H1C1 H1C2
CONECT      C3     3 O58  C4   O5'
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      N4     3 C4  H4N1 H4N2
CONECT      O5'    2 C3   H5'
CONECT      H2'    1 O2'
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H5'    1 O5'
END   
HET    UN1             22
HETNAM     UN1 2-AMINOHEXANEDIOIC ACID
FORMUL      UN1    C6 H11 N1 O4

RESIDUE   UN2     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   OD1  OD2 HGC1
CONECT      OD1    2 CG   HD1
CONECT      OD2    2 CG   HDT
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT      HD1    1 OD1
CONECT      HDT    1 OD2
CONECT      HXT    1 OXT
END   
HET    UN2             18
HETNAM     UN2 2-AMINO-4,4-DIHYDROXYBUTANOIC ACID
FORMUL      UN2    C4 H9 N1 O4

RESIDUE   UN3     28
CONECT      O3     2 S1   HO3
CONECT      S1     4 O3   O1   O2   N3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N3     3 S1   C5   HN3
CONECT      C5     3 N3   N2   C6
CONECT      N2     3 C5   C4   N1
CONECT      C4     4 N2   H41  H42  H43
CONECT      N1     2 N2   C3
CONECT      C6     3 C5   C3   H6
CONECT      C3     3 N1   C6   C2
CONECT      C2     3 C3   C7   C1
CONECT      C7     3 C2   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C1   H10
CONECT      C1     3 C2   C10  H1
CONECT      HO3    1 O3
CONECT      HN3    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H1     1 C1
END   
HET    UN3             28
HETSYN     UN3 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID
HETNAM     UN3 (2-METHYL-5-PHENYL-2H-PYRAZOL-3-YL)-SULFAMIC ACID
FORMUL      UN3    C10 H11 N3 O3 S1

RESIDUE   UN4     30
CONECT      C2     3 N3   N2   N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C4'    4 C2'  C60  N15  H4'
CONECT      C3'    4 C2'  C14 H3'1 H3'2
CONECT      C2'    4 C4'  C3' H2'1 H2'2
CONECT      N9     3 C4   C8   H9
CONECT      N3     2 C2   C4
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     2 C6   C60
CONECT      C60    4 C4'  O6  H601 H602
CONECT      C14    3 C3'  O14  N15
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      O14    1 C14
CONECT      N15    3 C4'  C14  H15
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H9     1 N9
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H8     1 C8
CONECT      H15    1 N15
END   
HET    UN4             30
HETNAM     UN4 5-{[(2-AMINO-9H-PURIN-6-YL)OXY]METHYL}-2-PYRROLIDINONE
FORMUL      UN4    C10 H12 N6 O2

RESIDUE   UN5     58
CONECT      O8     1 C9
CONECT      C9     3 O8   N4   C8
CONECT      N4     3 C9   C20  HN4
CONECT      C20    4 N4  H201 H202 H203
CONECT      C8     4 C9   N2   C7   H8
CONECT      N2     3 C8   C11  C10
CONECT      C11    4 N2   C6  H111 H112
CONECT      C6     3 C11  C2   C3
CONECT      C2     3 C6   C5   H2
CONECT      C5     3 C2   N1   C4
CONECT      N1     3 C5   S1   HN1
CONECT      S1     4 N1   O3   O2   O1
CONECT      O3     2 S1   HO3
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C4     3 C5   C1   H4
CONECT      C3     3 C6   C7   C1
CONECT      C7     4 C8   C3   H71  H72
CONECT      C1     3 C4   C3   H1
CONECT      C10    3 N2   O4   C12
CONECT      O4     1 C10
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C16  C17
CONECT      C16    3 C14  C19  H16
CONECT      C19    3 C16  C15  H19
CONECT      C15    3 C19  C18  H15
CONECT      C18    3 C15  C17  N3
CONECT      C17    3 C14  C18  H17
CONECT      N3     3 C18  S2   HN3
CONECT      S2     4 N3   O5   O6   O7
CONECT      O5     2 S2   HO5
CONECT      O6     1 S2
CONECT      O7     1 S2
CONECT      HN4    1 N4
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H1     1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      HN3    1 N3
CONECT      HO5    1 O5
END   
HET    UN5             58
HETNAM     UN5 {3(S)-METHYLCARBAMOYL-2-[3-(3-SULFOAMINO-PHENYL)-PROPIO
HETNAM   2 UN5 NYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-7-YL}-SULFAMIC ACID
FORMUL      UN5    C20 H24 N4 O8 S2

RESIDUE   UN6     47
CONECT      O7     2 S1   HO7
CONECT      S1     4 O7   O5   O6   N1
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      N1     3 S1   C5   HN1
CONECT      C5     3 N1   C4   C2
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C4   C3   H1
CONECT      C2     3 C5   C6   H2
CONECT      C6     3 C2   C3   C7
CONECT      C3     3 C1   C6   H3
CONECT      C7     4 C6   N2   H71  H72
CONECT      N2     3 C7   C8   HN2
CONECT      C8     3 N2   O1   C9
CONECT      O1     1 C8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C14  C13
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  N3   C12
CONECT      N3     3 C15  S2   HN3
CONECT      S2     4 N3   O4   O3   O2
CONECT      O4     2 S2   HO4
CONECT      O3     1 S2
CONECT      O2     1 S2
CONECT      C12    3 C15  C16  H12
CONECT      C16    3 C12  C13  H16
CONECT      C13    3 C11  C16  H13
CONECT      HO7    1 O7
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT      HO4    1 O4
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
END   
HET    UN6             47
HETNAM     UN6 (3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}-PH
HETNAM   2 UN6 ENYL)-SULFAMIC ACID
FORMUL      UN6    C16 H19 N3 O7 S2

RESIDUE   UN7     55
CONECT      O53    2 S33  H53
CONECT      S33    4 O53  O51  O52  N9
CONECT      O51    1 S33
CONECT      O52    1 S33
CONECT      N9     3 S33  C5   HN9
CONECT      C5     3 N9   C4   C2
CONECT      C4     3 C5   C1   H4
CONECT      C2     3 C5   C6   H2
CONECT      C6     3 C2   C3   C19
CONECT      C3     3 C6   C7   C1
CONECT      C7     4 C3   C13  H71  H72
CONECT      C1     3 C4   C3   H1
CONECT      C19    4 C6   N15 H191 H192
CONECT      N15    3 C19  C13  C20
CONECT      C13    4 C7   N15  C16  H13
CONECT      C16    3 C13  N27  O26
CONECT      N27    3 C16  C28  H27
CONECT      C28    4 N27 H281 H282 H283
CONECT      O26    1 C16
CONECT      C20    3 N15  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C20  C25 H221 H222
CONECT      C25    4 C22  C35 H251 H252
CONECT      C35    3 C25  C39  C40
CONECT      C39    3 C35  C42  H39
CONECT      C42    3 C39  C46  C38
CONECT      C46    3 C42  O49  O48
CONECT      O49    2 C46  H49
CONECT      O48    1 C46
CONECT      C38    3 C42  C41  H38
CONECT      C41    3 C38  C40  H41
CONECT      C40    3 C35  C41  H40
CONECT      H53    1 O53
CONECT      HN9    1 N9
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H1     1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H13    1 C13
CONECT      H27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H39    1 C39
xxCONECT      H49    1 O49
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H40    1 C40
END   
HET    UN7             55
HETNAM     UN7 3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H
HETNAM   2 UN7 -ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID
FORMUL      UN7    C21 H23 N3 O7 S1

RESIDUE   UN8     68
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   C1   N4
CONECT      O1     1 S1
CONECT      C1     3 S1   C2   N7
CONECT      C2     3 C1   N5   H2
CONECT      N5     3 C2   C4   C3
CONECT      C4     4 N5   H41  H42  H43
CONECT      C3     3 N5   N7   H3
CONECT      N7     2 C1   C3
CONECT      N4     3 S1   C8   HN4
CONECT      C8     3 N4   C9   C7
CONECT      C9     3 C8   C30  H9
CONECT      C30    3 C9   C5   H30
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C30  C6   C16
CONECT      C16    4 C5   C14 H161 H162
CONECT      C14    3 C16  N15  N13
CONECT      N15    3 C14  C55 HN15
CONECT      C55    3 N15  C56  C54
CONECT      C56    3 C55  O57  N51
CONECT      O57    1 C56
CONECT      C54    3 C55  N13  N53
CONECT      N13    2 C14  C54
CONECT      N53    3 C54  C59  C52
CONECT      C59    4 N53  C10 H591 H592
CONECT      C10    4 C59  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C52    3 N53  O58  N51
CONECT      O58    1 C52
CONECT      N51    3 C56  C52  C17
CONECT      C17    4 N51  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  F24  C20
CONECT      F24    1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT      H30    1 C30
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HN15    1 N15
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    UN8             68
HETNAM     UN8 N-(4-{[3-BUTYL-1-(2-FLUOROBENZYL)-2,6-DIOXO-2,3,6,7-TET
HETNAM   2 UN8 RAHYDRO-1H-PURIN-8-YL]METHYL}PHENYL)-1-METHYL-1H-IMIDAZ
HETNAM   3 UN8 OLE-4-SULFONAMIDE
FORMUL      UN8    C27 H28 F1 N7 O4 S1

RESIDUE   UN9     28
CONECT      O18    1 C16
CONECT      C16    3 O18  O17  C15
CONECT      O17    2 C16 HO17
CONECT      C15    4 C16  N14 H151 H152
CONECT      N14    3 C15  C12 HN14
CONECT      C12    3 N14  O13  C9
CONECT      O13    1 C12
CONECT      C9     3 C12  N8   C10
CONECT      N8     2 C9   C7
CONECT      C7     3 N8   CL1  C2
CONECT      CL1    1 C7
CONECT      C2     3 C7   C3   C1
CONECT      C10    3 C9   O19  C3
CONECT      O19    2 C10 HO19
CONECT      C3     3 C2   C10  C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT     HO17    1 O17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN14    1 N14
CONECT     HO19    1 O19
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    UN9             28
HETNAM     UN9 N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
FORMUL      UN9    C12 H9 Cl1 N2 O4

RESIDUE   UNA     34
CONECT      C11    4 C10 H113 H112 H111
CONECT      C10    4 C11  C9  H102 H101
CONECT      C9     4 C10  C8   H92  H91
CONECT      C8     4 C9   C7   H82  H81
CONECT      C7     4 C8   C6   H72  H71
CONECT      C6     4 C7   C5   H62  H61
CONECT      C5     4 C6   C4   H52  H51
CONECT      C4     4 C5   C3   H42  H41
CONECT      C3     4 C4   C2   H32  H31
CONECT      C2     4 C3   C1   H22  H21
CONECT      C1     3 C2   O1   H1
CONECT      O1     1 C1
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H1     1 C1
END   
HET    UNA             34
HETNAM     UNA UNDECANAL
FORMUL      UNA    C11 H22 O1

RESIDUE   UNB     62
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   S5   C6
CONECT      C3     3 C1   C7   C8
CONECT      C4     3 C1   C9   H4
CONECT      S5     4 C2   N10  O11  O12
CONECT      C6     3 C2   C13  H6
CONECT      C7     3 C3   C13  H7
CONECT      C8     3 C3   C14  H8
CONECT      C9     3 C4   C14  H9
CONECT      N10    3 S5   C15  H10
CONECT      O11    1 S5
CONECT      O12    1 S5
CONECT      C13    3 C6   C7   H13
CONECT      C14    3 C8   C9   H14
CONECT      C15    3 N10  C16  C17
CONECT      C16    3 C15  C18  O19
CONECT      C17    3 C15  C20  H17
CONECT      C18    3 C16  C21  C22
CONECT      O19    2 C16  H19
CONECT      C20    3 C17  C21  H20
CONECT      C21    3 C18  C20  C23
CONECT      C22    4 C18  C24 H221 H222
CONECT      C23    4 C21 H231 H232 H233
CONECT      C24    3 C22  N25  O26
CONECT      N25    3 C24  C27  H25
CONECT      O26    1 C24
CONECT      C27    4 N25  C28 H271 H272
CONECT      C28    3 C27  C29  C30
CONECT      C29    3 C28  C31  H29
CONECT      C30    3 C28  C32  H30
CONECT      C31    3 C29  C33  H31
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C31  C32  C34
CONECT      C34    3 C33  N35  N36
CONECT      N35    3 C34 H351 H352
CONECT      N36    2 C34  H36
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 O19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 N25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H351    1 N35
CONECT     H352    1 N35
CONECT      H36    1 N36
END   
HET    UNB             62
HETNAM     UNB N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3-(NAP
HETNAM   2 UNB HTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE
FORMUL      UNB    C27 H26 N4 O4 S1

RESIDUE   UNC     16
CONECT      OD2    1 N4
CONECT      N4     3 OD2  OD1  C4
CONECT      OD1    1 N4
CONECT      C4     3 N4   N3   C5
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   N5   C6
CONECT      N5     3 C5  HN51 HN52
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C2   C6   HN1
CONECT      HN3    1 N3
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN1    1 N1
END   
HET    UNC             16
HETSYN     UNC 5-AMINO 6-NITRO URACIL
HETNAM     UNC 5-AMINO-6-NITROPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      UNC    C4 H4 N4 O4

RESIDUE   UND     35
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    UND             35
HETSYN     UND LIPID FRAGMENT
HETNAM     UND UNDECANE
FORMUL      UND    C11 H24

RESIDUE   UNG     40
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5  H4C1
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   O6   OAN
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O5     2 C1   C5
CONECT      O6     1 C6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    3 C5'  O6'  OAC
CONECT      O1'    2 C1'  HC
CONECT      O2'    2 C2'  HD
CONECT      O3'    2 C3'  HE
CONECT      O5'    2 C1'  C5'
CONECT      O6'    1 C6'
CONECT      OAC    2 C6'  HAC
CONECT      OAN    2 C6   HAN
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT     H4C1    1 C4
CONECT      HB     1 O3
CONECT      HAN    1 OAN
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HC     1 O1'
CONECT      H3'    1 C3'
CONECT      HD     1 O2'
CONECT      HE     1 O3'
CONECT      H5'    1 C5'
xxCONECT      HAC    1 OAC
END   
HET    UNG             40
HETNAM     UNG 4-O-(4-DEOXY-BETA-L-THREO-HEX-4-ENOPYRANURONOSYL)-ALPHA
HETNAM   2 UNG -D-GALACTOPYRANURONIC ACID
FORMUL      UNG    C12 H16 O12

RESIDUE   UNH    103
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5   H41 H42A
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C10  C14 H151 H152
CONECT      C16    3 C9   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H18
CONECT      C19    4 N18  C20  C24  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      C24    3 C19  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H26
CONECT      C27    4 N26  C28  C32  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      O31    1 C32
CONECT      C32    3 C27  O31  C38
CONECT      O33    1 C38
CONECT      N34    3 C35  C38  H34
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    3 C35  O37  N39
CONECT      O37    1 C36
CONECT      C38    3 C32  O33  N34
CONECT      N39    3 C36  C40  H39
CONECT      C40    4 N39  C41  C47  H40
CONECT      C41    3 C40  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C41  C45  H46
CONECT      C47    3 C40  O48  N49
CONECT      O48    1 C47
CONECT      N49    3 C47 H491 H492
CONECT      H41    1 C4
CONECT     H42A    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H34    1 N34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H39    1 N39
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT     H491    1 N49
CONECT     H492    1 N49
END   
HET    UNH            103
HETNAM     UNH ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMIN
HETNAM   2 UNH OOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLO
HETNAM   3 UNH HEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER
FORMUL      UNH    C35 H54 N6 O8

RESIDUE   UNI     64
CONECT      CA     3 CA2  CA6  CG1
CONECT      CA2    3 CA   OA2  OA3
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      CA4    3 OA3  CA5  CD1
CONECT      CA5    3 CA4  CA6  CD6
CONECT      CA6    3 CA   CA5  OA6
CONECT      OA6    2 CA6  HO6
CONECT      CB1    3 CB2  CB6  CG1
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  N
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CG1    4 CA   CB1  CG2  HG1
CONECT      CG2    4 CG1  CG3  CG4  HG2
CONECT      CG3    4 CG2  CG4 HG31 HG32
CONECT      CG4    4 CG2  CG3 HG41 HG42
CONECT      CD1    4 CA4  CD2 HD11 HD12
CONECT      CD2    4 CD1  CD3 HD21 HD22
CONECT      CD3    4 CD2  CD4 HD31 HD32
CONECT      CD4    4 CD3  CD5 HD41 HD42
CONECT      CD5    4 CD4  CD6 HD51 HD52
CONECT      CD6    4 CA5  CD5 HD61 HD62
CONECT      N      3 CB5  S    HN
CONECT      S      4 N    O1   O2   CZ1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      CZ1    3 S    CZ2  CZ6
CONECT      CZ2    3 CZ1  CZ3  HZ2
CONECT      CZ3    3 CZ2  CZ4  HZ3
CONECT      CZ4    3 CZ3  CZ5  CZ7
CONECT      CZ5    3 CZ4  CZ6  HZ5
CONECT      CZ6    3 CZ1  CZ5  HZ6
CONECT      CZ7    2 CZ4  NZ7
CONECT      NZ7    1 CZ7
CONECT      HO6    1 OA6
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB6    1 CB6
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG41    1 CG4
CONECT     HG42    1 CG4
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT      HN     1 N
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HZ5    1 CZ5
CONECT      HZ6    1 CZ6
END   
HET    UNI             64
HETNAM     UNI 4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDRO
HETNAM   2 UNI XY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSUL
HETNAM   3 UNI FONAMIDE
FORMUL      UNI    C28 H28 N2 O5 S1

RESIDUE   UNK     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    UNK             16
HETNAM     UNK UNKNOWN
FORMUL      UNK    C4 H9 N1 O2

RESIDUE   UNN     47
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   F28
CONECT      C3     3 C2   C4   F29
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C10
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  N11
CONECT      C10    3 C1   C5   C9
CONECT      N11    3 C9   C12  HN
CONECT      C12    4 N11  C14  C31  H12
CONECT      C13    3 C14  C15  C19
CONECT      C14    4 C12  C13  C20  H14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      C20    3 C14  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      F28    1 C2
CONECT      F29    1 C3
CONECT      C31    4 C12 H311 H312 H313
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      HN     1 N11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    UNN             47
HETNAM     UNN (6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-E
HETNAM   2 UNN THYL)-AMINE
FORMUL      UNN    C23 H19 F2 N3

RESIDUE   UNX      1
END   
HET    UNX              1
HETNAM     UNX UNKNOWN ATOM OR ION
FORMUL      UNX    X1

RESIDUE   UP1     59
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  HB
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   C1
CONECT      C1     4 O3B  C23  O5   H1
CONECT      C23    4 C1   C3   F2   H2
CONECT      C3     4 C23  C45  O3   H33
CONECT      C45    4 C3   C56  O45  H4
CONECT      C56    4 C45  C67  O5   H56
CONECT      C67    4 C56  O6   H61  H62
CONECT      F2     1 C23
CONECT      O3     2 C3   HC
CONECT      O45    2 C45  HD
CONECT      O5     2 C1   C56
CONECT      O6     2 C67  H66
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HB     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
CONECT      H1     1 C1
CONECT      H2     1 C23
CONECT      H33    1 C3
CONECT      H4     1 C45
CONECT      HC     1 O3
CONECT      H56    1 C56
CONECT      HD     1 O45
CONECT      H61    1 C67
CONECT      H62    1 C67
CONECT      H66    1 O6
END   
HET    UP1             59
HETNAM     UP1 URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE
FORMUL      UP1    C15 H23 F1 N2 O16 P2

RESIDUE   UP5     83
CONECT      N9A    3 C8A  C4A  C1F
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5F    2 C5F  PA
CONECT      C5F    4 O5F  C4F H51A H52A
CONECT      C4F    4 C5F  O4F  C3F  H4F
CONECT      O4F    2 C4F  C1F
CONECT      C3F    4 C4F  O3F  C2F  H3F
CONECT      O3F    2 C3F HO3A
CONECT      C2F    4 C3F  O2F  C1F  H2F
CONECT      O2F    2 C2F HO2A
CONECT      C1F    4 N9A  O4F  C2F  H1F
CONECT      PA     4 O5F  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O3D
CONECT      O1D    1 PD
CONECT      O2D    2 PD  HOD2
CONECT      O3D    2 PD   PE
CONECT      PE     4 O3D  O1E  O2E  O5J
CONECT      O1E    1 PE
CONECT      O2E    2 PE  HOE2
CONECT      O5J    2 PE   C5J
CONECT      C5J    4 O5J  C4J H51U H52U
CONECT      C4J    4 C5J  O4J  C3J  H4J
CONECT      O4J    2 C4J  C1J
CONECT      C3J    4 C4J  O3J  C2J  H3J
CONECT      O3J    2 C3J HO3'
CONECT      C2J    4 C3J  O2J  C1J  H2J
CONECT      O2J    2 C2J HO2'
CONECT      C1J    4 O4J  C2J  N1U  H1J
CONECT      N1U    3 C1J  C2U  C6U
CONECT      C2U    3 N1U  O2X  N3U
CONECT      O2X    1 C2U
CONECT      N3U    3 C2U  C4U  H3U
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51A    1 C5F
CONECT     H52A    1 C5F
CONECT      H4F    1 C4F
CONECT      H3F    1 C3F
CONECT     HO3A    1 O3F
CONECT      H2F    1 C2F
CONECT     HO2A    1 O2F
CONECT      H1F    1 C1F
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOD2    1 O2D
xxCONECT     HOE2    1 O2E
CONECT     H51U    1 C5J
CONECT     H52U    1 C5J
CONECT      H4J    1 C4J
CONECT      H3J    1 C3J
CONECT     HO3'    1 O3J
CONECT      H2J    1 C2J
CONECT     HO2'    1 O2J
CONECT      H1J    1 C1J
CONECT      H3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
END   
HET    UP5             83
HETNAM     UP5 P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE
FORMUL      UP5    C19 H28 N7 O24 P5

RESIDUE   UP6     33
CONECT      N1     3 C2   N6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 N1   C5
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    UP6             33
HETSYN     UP6 6-AZA-UMP
HETNAM     UP6 6-AZA URIDINE 5'-MONOPHOSPHATE
FORMUL      UP6    C8 H12 N3 O9 P1

RESIDUE   UPA     63
CONECT      N1U    3 C2U  C6U  C1D
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    3 C2U  C4U  H3U
CONECT      O4U    1 C4U
CONECT      C4U    3 N3U  O4U  C5U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      C5D    4 O5D  C4D H5U1 H5U2
CONECT      O5D    2 C5D HOU5
CONECT      C4D    4 C5D  O4D  C3D H4U'
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D H3U'
CONECT      O3D    2 C3D HOU3
CONECT      C2D    4 C3D  O2D  C1D H2U'
CONECT      O2D    2 C2D  P
CONECT      C1D    4 N1U  O4D  C2D H1U'
CONECT      P      4 O2D  O1P  O2P  O5B
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5B    2 P    C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B H4A'
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B H3A'
CONECT      O3B    2 C3B HOA3
CONECT      C2B    4 C3B  O2B  C1B H2A'
CONECT      O2B    2 C2B HOA2
CONECT      C1B    4 O4B  C2B  N9A H1A'
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C6A    3 N6A  C5A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C6A  C2A
CONECT      H3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT     H5U1    1 C5D
CONECT     H5U2    1 C5D
CONECT     HOU5    1 O5D
CONECT     H4U'    1 C4D
CONECT     H3U'    1 C3D
CONECT     HOU3    1 O3D
CONECT     H2U'    1 C2D
CONECT     H1U'    1 C1D
xxCONECT     HOP2    1 O2P
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT     H4A'    1 C4B
CONECT     H3A'    1 C3B
CONECT     HOA3    1 O3B
CONECT     H2A'    1 C2B
CONECT     HOA2    1 O2B
CONECT     H1A'    1 C1B
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
END   
HET    UPA             63
HETNAM     UPA URIDYLYL-2'-5'-PHOSPHO-ADENOSINE
FORMUL      UPA    C19 H24 N7 O12 P1

RESIDUE   UPF     59
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2'  C3D  H2D
CONECT      O2'    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  F2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      F2'    1 C2'
CONECT      O3'    2 C3' HO3A
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2'
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3'    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO3A    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    UPF             59
HETSYN     UPF URIDINE-5'-MONOPHOSPHATE 2-DEOXY-2-FLUORO-GALACTOPYRANO
HETSYN   2 UPF SYL-MONOPHOSPHATE ESTER
HETNAM     UPF URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE
FORMUL      UPF    C15 H23 F1 N2 O16 P2

RESIDUE   UPG     60
CONECT      N1     3 C2   C6   C1C
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1C    4 N1   C2C  O4C  H1C
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  O4C  C5C  H4C
CONECT      O4C    2 C1C  C4C
CONECT      O3C    2 C3C HO3C
CONECT      C5C    4 C4C  O5C H5C1 H5C2
CONECT      O5C    2 C5C  PA
CONECT      PA     4 O5C  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT     HO3C    1 O3C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    UPG             60
HETSYN     UPG URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE E
HETSYN   2 UPG STER
HETNAM     UPG URIDINE-5'-DIPHOSPHATE-GLUCOSE
FORMUL      UPG    C15 H24 N2 O17 P2

RESIDUE   UPL    104
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C26 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C12  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    UPL            104
HETSYN     UPL UNKNOWN PHOSPHOLIPID FRAGMENT
HETNAM     UPL UNKNOWN BRANCHED FRAGMENT OF PHOSPHOLIPID
FORMUL      UPL    C34 H70

RESIDUE   UPM     76
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1D
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 PA   C5'
CONECT      C18    4 C19  C20  O3D  H18
CONECT      C19    3 C18  O18  O1
CONECT      O18    1 C19
CONECT      C20    4 C18 H201 H202 H203
CONECT      C1D    4 O1D  C2D  O5D  H1D
CONECT      O1D    2 PB   C1D
CONECT      C2D    4 C1D  N2D  C3D  H2D
CONECT      N2D    3 C2D  C7D HND2
CONECT      C7D    3 N2D  O7D  C8D
CONECT      O7D    1 C7D
CONECT      C8D    4 C7D  OXT H8D1 H8D2
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C18  C3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C4D HOD4
CONECT      C5D    4 C4D  O5D  C6D  H5D
CONECT      O5D    2 C1D  C5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O6D    2 C6D HOD6
CONECT      O1     2 C19  HO1
CONECT      OXT    2 C8D  HXT
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HND2    1 N2D
CONECT     H8D1    1 C8D
CONECT     H8D2    1 C8D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HOD4    1 O4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HOD6    1 O6D
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    UPM             76
HETNAM     UPM URIDINE-5'-DIPHOSPHATE-N-1-HYDROOXY-ETHANOYL MURAMAIC A
HETNAM   2 UPM CID
FORMUL      UPM    C20 H31 N3 O20 P2

RESIDUE   UPP     49
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1B    4 N1   C2B  O4'  H1'
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2'    2 C2B HO2'
CONECT      C3B    4 C2B  C4B  O3'  H3B
CONECT      C4B    4 C3B  O4'  C5B  H4B
CONECT      O4'    2 C1B  C4B
CONECT      O3'    2 C3B HO3'
CONECT      C5B    4 C4B  O5' H5'1 H5'2
CONECT      O5'    2 C5B  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    3 O3B  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2'    1 O2'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    UPP             49
HETNAM     UPP PHENYL-URIDINE-5'-DIPHOSPHATE
FORMUL      UPP    C15 H18 N2 O12 P2

RESIDUE   UPR     47
CONECT      O1A    2 PA   H1A
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   H3A
CONECT      N3A    3 PA   PB   H2
CONECT      PB     4 N3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O1G  O3G
CONECT      O2G    1 PG
CONECT      O1G    2 PG   H1G
CONECT      O3G    2 PG   H3G
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 PA   C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H1
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT      H1A    1 O1A
xxCONECT      H2A    1 O2A
xxCONECT      H3A    1 O3A
CONECT      H2     1 N3A
xxCONECT      H2B    1 O2B
xxCONECT      H1G    1 O1G
xxCONECT      H3G    1 O3G
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1     1 C3'
CONECT      H3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    UPR             47
HETNAM     UPR 2'-DEOXYURIDINE-5'-ALPHA,BETA-AMINOPHOSPHORANE-TRIPHOSP
HETNAM   2 UPR HATE
FORMUL      UPR    C9 H18 N3 O14 P3

RESIDUE    UQ    153
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 C1   C5   C7
CONECT      CM5    4 C5  HM51 HM52 HM53
CONECT      CM3    4 O3  HM31 HM32 HM33
CONECT      CM2    4 O2  HM21 HM22 HM23
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    4 C39  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C46
CONECT      C45    4 C44 H451 H452 H453
CONECT      C46    4 C44  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  C51
CONECT      C50    4 C49 H501 H502 H503
CONECT      C51    4 C49  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  C56
CONECT      C55    4 C54 H551 H552 H553
CONECT      C56    4 C54 H561 H562 H563
CONECT      O2     2 C2   CM2
CONECT      O3     2 C3   CM3
CONECT      O4     1 C4
CONECT      O1     1 C1
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H53    1 C53
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
END   
HET    UQ             153
HETNAM     UQ  UBIQUINONE-10
FORMUL      UQ     C59 H90 O4

RESIDUE   UQ1     36
CONECT      C1     3 O1   C2   C6
CONECT      O1     1 C1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   CM2
CONECT      CM2    4 O2  HM21 HM22 HM23
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   CM3
CONECT      CM3    4 O3  HM31 HM32 HM33
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   CM5  C6
CONECT      CM5    4 C5  HM51 HM52 HM53
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    UQ1             36
HETNAM     UQ1 UBIQUINONE-1
FORMUL      UQ1    C14 H18 O4

RESIDUE   UQ2     49
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 C1   C5   C7
CONECT      CM2    4 O2  H2M1 H2M2 H2M3
CONECT      CM3    4 O3  H3M1 H3M2 H3M3
CONECT      CM5    4 C5  H5M1 H5M2 H5M3
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      O1     1 C1
CONECT      O2     2 C2   CM2
CONECT      O3     2 C3   CM3
CONECT      O4     1 C4
CONECT     H2M1    1 CM2
CONECT     H2M2    1 CM2
CONECT     H2M3    1 CM2
CONECT     H3M1    1 CM3
CONECT     H3M2    1 CM3
CONECT     H3M3    1 CM3
CONECT     H5M1    1 CM5
CONECT     H5M2    1 CM5
CONECT     H5M3    1 CM5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    UQ2             49
HETNAM     UQ2 UBIQUINONE-2
FORMUL      UQ2    C19 H26 O4

RESIDUE   UQ5     88
CONECT      C1     3 C2   C6   C1M
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C1   C5   C7
CONECT      C1M    4 C1  H1M1 H1M2 H1M3
CONECT      C3M    4 O3  H3M1 H3M2 H3M3
CONECT      C4M    4 O4  H4M1 H4M2 H4M3
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      O2     1 C2
CONECT      O3     2 C3   C3M
CONECT      O4     2 C4   C4M
CONECT      O5     1 C5
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H4M3    1 C4M
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    UQ5             88
HETNAM     UQ5 2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA
HETNAM   2 UQ5 -2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE
FORMUL      UQ5    C34 H50 O4

RESIDUE   UQ6    103
CONECT      C1     3 C1M  C2   C6
CONECT      C1M    4 C1  H1M1 H1M2 H1M3
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   HO5
CONECT      C6     3 C1   C5   C7
CONECT      O3     2 C3   C3M
CONECT      C3M    4 O3  H3M1 H3M2 H3M3
CONECT      O4     2 C4   C4M
CONECT      C4M    4 O4  H4M1 H4M2 H4M3
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT      HO2    1 O2
CONECT      HO5    1 O5
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H4M3    1 C4M
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    UQ6            103
HETNAM     UQ6 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22
HETNAM   2 UQ6 -HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL
FORMUL      UQ6    C39 H60 O4

RESIDUE   UQ7    114
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 C1   C5   C7
CONECT      CM2    4 O2  HM21 HM22 HM23
CONECT      CM3    4 O3  HM31 HM32 HM33
CONECT      CM5    4 C5  HM51 HM52 HM53
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      O1     1 C1
CONECT      O2     2 C2   CM2
CONECT      O3     2 C3   CM3
CONECT      O4     1 C4
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    4 C39 H411 H412 H413
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    UQ7            114
HETNAM     UQ7 UBIQUINONE-7
FORMUL      UQ7    C44 H66 O4

RESIDUE   UR2     77
CONECT      C1     3 C2   C6   O4P
CONECT      C10    3 C9   O11  O12
CONECT      C13    3 N15  N8   O14
CONECT      C16    4 C17  C22  N15  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  O20  O21
CONECT      C2     3 C1   C3   H2
CONECT      C22    3 C16  N24  O23
CONECT      C25    4 N24 H251 H252 H253
CONECT      C26    4 C27  N24 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C34  H29
CONECT      C3     3 C2   C4   H3
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   N8   H71  H72
CONECT      C9     4 C10  N8   H91  H92
CONECT      N15    3 C13  C16  HN5
CONECT      N24    3 C22  C25  C26
CONECT      N8     3 C13  C7   C9
CONECT      O11    2 C10  HO1
CONECT      O12    1 C10
CONECT      O14    1 C13
CONECT      O1P    1 P
CONECT      O20    1 C19
CONECT      O21    2 C19  HO2
CONECT      O23    1 C22
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 C1   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H2     1 C2
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN5    1 N15
xxCONECT      HO1    1 O11
xxCONECT      HO2    1 O21
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    UR2             77
HETNAM     UR2 4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY-BENZYL)-UREIDO]-4-
HETNAM   2 UR2 [(3-CYCLOHEXYL-PROPYL)-METHYL-CARBAMOYL]BUTYRIC ACID
FORMUL      UR2    C25 H38 N3 O10 P1

RESIDUE   UR3     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C3U  C4
CONECT      C3U    4 N3  H3U1 H3U2 H3U3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     H3U1    1 C3U
CONECT     H3U2    1 C3U
CONECT     H3U3    1 C3U
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    UR3             37
HETNAM     UR3 3-METHYLURIDINE-5'-MONOPHOSHATE
FORMUL      UR3    C10 H15 N2 O9 P1

RESIDUE   URA     12
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    URA             12
HETNAM     URA URACIL
FORMUL      URA    C4 H4 N2 O2

RESIDUE   URC     16
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   O11
CONECT      C6     3 N1   C5   O13
CONECT      N3     3 C2   C4   HN3
CONECT      O11    1 C2
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N9     3 C4   C8   HN9
CONECT      O13    1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N9   N7   O24
CONECT      O24    1 C8
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN9    1 N9
CONECT      HN7    1 N7
END   
HET    URC             16
HETSYN     URC 7,9-DIHYDRO-1H-PURINE-2,6,8(3H)-TRIONE
HETNAM     URC URIC ACID
FORMUL      URC    C5 H4 N4 O3

RESIDUE   URD     30
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     HO5'    1 O5'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    URD             30
HETSYN     URD 3-DEAZAURIDINE
HETNAM     URD 1-((2R,3R,4S,5R)-TETRAHYDRO-3,4-DIHYDROXY-5-(HYDROXYMET
HETNAM   2 URD HYL)FURAN-2-YL)PYRIDINE-2,4(1H,3H)-DIONE
FORMUL      URD    C10 H13 N1 O6

RESIDUE   URE      8
CONECT      C      3 O    N1   N2
CONECT      O      1 C
CONECT      N1     3 C   HN11 HN12
CONECT      N2     3 C   HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    URE              8
HETNAM     URE UREA
FORMUL      URE    C1 H4 N2 O1

RESIDUE   URF     12
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   F5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      F5     1 C5
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H6     1 C6
END   
HET    URF             12
HETNAM     URF 5-FLUOROURACIL
FORMUL      URF    C4 H3 F1 N2 O2

RESIDUE   URI     29
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    URI             29
HETNAM     URI URIDINE
FORMUL      URI    C9 H12 N2 O6

RESIDUE   URN     16
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   HN3
CONECT      C5     3 C4   N5   C6
CONECT      N5     3 C5  HN51 HN52
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      HN3    1 N3
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN1    1 N1
END   
HET    URN             16
HETSYN     URN 5,6-DIAMINOURACIL
HETNAM     URN 5,6-DIAMINOPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      URN    C4 H6 N4 O2

RESIDUE   URO     16
CONECT      OAA    1 CAI
CONECT      CAI    3 OAA  OAB  CAC
CONECT      OAB    2 CAI  HAB
CONECT      CAC    3 CAI  CAD  HAC
CONECT      CAD    3 CAC  CAJ  HAD
CONECT      CAJ    3 CAD  CAF  NAG
CONECT      CAF    3 CAJ  NAH  HAF
CONECT      NAH    3 CAF  CAE  HAH
CONECT      CAE    3 NAH  NAG  HAE
CONECT      NAG    2 CAJ  CAE
CONECT      HAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 NAH
CONECT      HAE    1 CAE
END   
HET    URO             16
HETNAM     URO (2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID
FORMUL      URO    C6 H6 N2 O2

RESIDUE   URP     17
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2  HN31 HN32
CONECT      N1     3 C2   C6   HN1
CONECT      C6     4 N1   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   O42  O41
CONECT      O42    2 C4   H42
CONECT      O41    1 C4
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN1    1 N1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H42    1 O42
END   
HET    URP             17
HETSYN     URP N-CARBAMYL-BETA-ALANINE, BETA-UREIDOPROPIONATE
HETNAM     URP N-(AMINOCARBONYL)-BETA-ALANINE
FORMUL      URP    C4 H8 N2 O3

RESIDUE   URS     18
CONECT      N1     3 C3   C7   H1N
CONECT      N2     3 C7  H2N2 H1N2
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   N2   S1
CONECT      S1     1 C7
CONECT      H1N    1 N1
CONECT     H2N2    1 N2
CONECT     H1N2    1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    URS             18
HETNAM     URS N-PHENYLTHIOUREA
FORMUL      URS    C7 H8 N2 S1

RESIDUE   US1     33
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  S    H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      S      2 C3'  HS
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HS     1 S
END   
HET    US1             33
HETNAM     US1 2'-DEOXY-3'-THIOURIDINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      US1    C9 H13 N2 O7 P1 S1

RESIDUE   USQ     63
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  S   H6'1 H6'2
CONECT      O2'    2 C2' HO2A
CONECT      O3'    2 C3' HO3A
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      S      4 C6'  O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    2 S    HXT
CONECT      O3S    1 S
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3'    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2A    1 O2'
CONECT     HO3A    1 O3'
CONECT     HO4'    1 O4'
CONECT      HXT    1 O2S
END   
HET    USQ             63
HETNAM     USQ SULFOQUINOVOSE-URIDINE-C1,5'-DIPHOSPHATE
FORMUL      USQ    C15 H24 N2 O19 P2 S1

RESIDUE   UTP     44
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG   H1G
CONECT      O2G    1 PG
CONECT      O3G    2 PG   H3G
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HB
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H5
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
xxCONECT      H1G    1 O1G
xxCONECT      H3G    1 O3G
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H5     1 C5
END   
HET    UTP             44
HETNAM     UTP URIDINE 5'-TRIPHOSPHATE
FORMUL      UTP    C9 H15 N2 O15 P3

RESIDUE   UVC     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  V
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3'  V
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      O1V    2 V   HOV1
CONECT      O2V    1 V
CONECT      O3V    2 V   HOV3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT     HOV1    1 O1V
CONECT     HOV3    1 O3V
END   
HET    UVC             33
HETNAM     UVC URIDINE-2',3'-VANADATE
FORMUL      UVC    C9 H12 N2 O9 V1

RESIDUE   UVW     13
CONECT      C1     3 O1   C1M  O2
CONECT      O1     1 C1
CONECT      C1M    4 C1  H1M1 H1M2 H1M3
CONECT      O2     2 C1   P
CONECT      P      4 O2   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    UVW             13
HETNAM     UVW ACETYLPHOSPHATE
FORMUL      UVW    C2 H5 O5 P1

RESIDUE   UZ9     86
CONECT      C1     4 C2   C10 H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   O1
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   CE  HDC1 HDC2
CONECT      CE     4 CD   NZ  HEC1 HEC2
CONECT      NZ     3 CE   C24  HZ
CONECT      C24    3 NZ   O2   C23
CONECT      O2     1 C24
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C20 H221 H222
CONECT      C20    4 C22  C21  C17  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C13    4 C17  C12  C18  C14
CONECT      C12    4 C13  C11 H121 H122
CONECT      C18    4 C13 H181 H182 H183
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C16  C14 H151 H152
CONECT      C8     4 C14  C7   C9   H8
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C9     4 C8   C11  C10  H9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C10    4 C1   C5   C9   C19
CONECT      C19    4 C10 H191 H192 H193
CONECT      O1     1 C3
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H
CONECT      OXT    1 C
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT      HZ     1 NZ
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H8     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H      1 O
END   
HET    UZ9             86
HETNAM     UZ9 (2S)-2-AMINO-6-({(4R)-4-[(10R,13S)-10,13-DIMETHYL-3-OXO
HETNAM   2 UZ9 HEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANO
HETNAM   3 UZ9 YL}AMINO)HEXANOIC ACID
FORMUL      UZ9    C30 H50 N2 O4

RESIDUE    V       1
END   
HET    V                1
HETNAM     V   VANADIUM ION
FORMUL      V      V1 3+

RESIDUE   V12     49
CONECT      OAC    1 CAV
CONECT      CAV    3 OAC  NAO  NBD
CONECT      NAO    2 CAV  CAT
CONECT      CAT    3 NAO  NAA  CAF
CONECT      NAA    3 CAT HAA1 HAA2
CONECT      CAF    3 CAT  CAG  HAF
CONECT      CAG    3 CAF  NBD  HAG
CONECT      NBD    3 CAV  CAG  CBC
CONECT      CBC    4 NBD  OAS  CBA  HBC
CONECT      OAS    2 CBC  CB0
CONECT      CBA    4 CBC  OAE  CAZ  HBA
CONECT      OAE    2 CBA  HAE
CONECT      CAZ    4 CBA  OAD  CB0  HAZ
CONECT      OAD    2 CAZ  HAD
CONECT      CB0    4 OAS  CAZ  CAN  HB0
CONECT      CAN    4 CB0  NAQ HAN1 HAN2
CONECT      NAQ    3 CAN  CAU  HAQ
CONECT      CAU    3 NAQ  OAB  CAL
CONECT      OAB    1 CAU
CONECT      CAL    4 CAU  CA0 HAL1 HAL2
CONECT      CA0    3 CAL  NAR  NAP
CONECT      NAR    2 CA0  CAY
CONECT      CAY    3 NAR  CAK  CAX
CONECT      CAK    3 CAY  CAI  HAK
CONECT      CAI    3 CAK  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAX  HAJ
CONECT      CAX    3 CAY  CAJ  NAP
CONECT      NAP    3 CA0  CAX  HAP
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HBC    1 CBC
CONECT      HBA    1 CBA
CONECT      HB0    1 CB0
CONECT      HAE    1 OAE
CONECT      HAZ    1 CAZ
CONECT      HAD    1 OAD
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAQ    1 NAQ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAP    1 NAP
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
END   
HET    V12             49
HETNAM     V12 5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE
FORMUL      V12    C18 H20 N6 O5

RESIDUE   V35     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N    B    H8
CONECT      C9     4 C    H91  H92  H93
CONECT      C      3 C9   N    O
CONECT      N      3 C8   C    HN
CONECT      O      1 C
CONECT      O1B    2 B   HOB1
CONECT      O2B    2 B   HOB2
CONECT      O3B    2 B   HOB3
CONECT      B      4 C8   O1B  O2B  O3B
CONECT      CL4    1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN     1 N
CONECT     HOB1    1 O1B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
END   
HET    V35             31
HETSYN     V35 D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
HETNAM     V35 D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID
FORMUL      V35    C10 H14 B1 Cl1 N1 O4 1-

RESIDUE   V36     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N    B    H8
CONECT      C9     4 C    H91  H92  H93
CONECT      C      3 C9   N    O
CONECT      N      3 C8   C    HN
CONECT      O      1 C
CONECT      O1B    2 B   HOB1
CONECT      O2B    2 B   HOB2
CONECT      O3B    2 B   HOB3
CONECT      B      4 C8   O1B  O2B  O3B
CONECT      CL4    1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN     1 N
CONECT     HOB1    1 O1B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
END   
HET    V36             31
HETSYN     V36 L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
HETNAM     V36 L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID
FORMUL      V36    C10 H14 B1 Cl1 N1 O4 1-

RESIDUE   V4O     16
CONECT      V1     4 O0   O1   O3   O9
CONECT      O0     1 V1
CONECT      O1     1 V1
CONECT      V2     4 O2   O3   O4   O6
CONECT      O2     1 V2
CONECT      O3     2 V1   V2
CONECT      O4     1 V2
CONECT      V3     4 O5   O6   O7   O8
CONECT      O5     1 V3
CONECT      O6     2 V2   V3
CONECT      O7     1 V3
CONECT      V4     4 O8   O9   O10  O11
CONECT      O8     2 V3   V4
CONECT      O9     2 V1   V4
CONECT      O10    1 V4
CONECT      O11    1 V4
END   
HET    V4O             16
HETNAM     V4O CYCLO-TETRAMETAVANADATE
FORMUL      V4O    O12 V4 4-

RESIDUE   V7O     26
CONECT      V1     4 O1   O2   O3   O4
CONECT      V2     3 O4   O5   O6
CONECT      V3     4 O4   O7   O8   O9
CONECT      V4     4 O9   O10  O11  O12
CONECT      V5     3 O12  O13  O14
CONECT      V6     3 O14  O15  O16
CONECT      V7     4 O14  O17  O18  O19
CONECT      O1     1 V1
CONECT      O2     1 V1
CONECT      O3     1 V1
CONECT      O4     3 V1   V2   V3
CONECT      O5     1 V2
CONECT      O6     1 V2
CONECT      O7     1 V3
CONECT      O8     1 V3
CONECT      O9     2 V3   V4
CONECT      O10    1 V4
CONECT      O11    1 V4
CONECT      O12    2 V4   V5
CONECT      O13    1 V5
CONECT      O14    3 V5   V6   V7
CONECT      O15    1 V6
CONECT      O16    1 V6
CONECT      O17    1 V7
CONECT      O18    1 V7
CONECT      O19    1 V7
END   
HET    V7O             26
HETNAM     V7O META VANADATE
FORMUL      V7O    O19 V7

RESIDUE    VA     60
CONECT      O21    1 C20
CONECT      C20    3 O21  C22  O19
CONECT      C22    4 C20 H221 H222 H223
CONECT      O19    2 C20  C1
CONECT      C1     4 O19  C2  H11A H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    VA              60
HETNAM     VA  (Z)-OCTADEC-11-ENYL ACETATE
FORMUL      VA     C20 H38 O2

RESIDUE   VA3     11
CONECT      V1     3 O0   O3   O9
CONECT      O0     1 V1
CONECT      V2     4 O2   O3   O4   O6
CONECT      O2     1 V2
CONECT      O3     2 V1   V2
CONECT      O4     1 V2
CONECT      V3     3 O6   O7   O8
CONECT      O6     2 V2   V3
CONECT      O7     1 V3
CONECT      O9     1 V1
CONECT      O8     1 V3
END   
HET    VA3             11
HETNAM     VA3 TRIVANADATE
FORMUL      VA3    O8 V3 1-

RESIDUE   VAA     54
CONECT      N      3 CA   HN2  H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    N3S
CONECT      O      1 C
CONECT      S      4 O1S  O2S  N3S  N5'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N3S    3 C    S   HNS3
CONECT      N5'    3 S    C5' HN'5
CONECT      C5'    4 N5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HT'3
CONECT      HN2    1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HNS3    1 N3S
CONECT     HN'5    1 N5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HT'3    1 O3'
END   
HET    VAA             54
HETNAM     VAA N-[VALINYL]-N'-[ADENOSYL]-DIAMINOSUFONE
FORMUL      VAA    C15 H24 N8 O6 S1

RESIDUE   VAC     88
CONECT      C1     4 O2   C3   C4   H1
CONECT      O2     2 C1   HO2
CONECT      C3     4 C1   C9   H31  H32
CONECT      C4     4 C1   C6   H41  H42
CONECT      C6     4 C4   C12  C13  H6
CONECT      C9     4 C3   C30  C31  H9
CONECT      C12    4 C6   C16 H121 H122
CONECT      C13    3 C6   O15  N19
CONECT      O15    1 C13
CONECT      C16    3 C12  C55  C59
CONECT      N19    3 C13  C20 HN19
CONECT      C20    4 N19  C21  C23  H20
CONECT      C21    4 C20  O22  C26  H21
CONECT      O22    2 C21 HO22
CONECT      C23    3 C20  C25  C40
CONECT      C25    3 C23  C26  C37
CONECT      C26    4 C21  C25 H261 H262
CONECT      C30    3 C9   O36  N86
CONECT      C31    4 C9   C33 H311 H312
CONECT      C33    3 C31  C45  C49
CONECT      O36    1 C30
CONECT      C37    3 C25  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C23  C39  H40
CONECT      C45    3 C33  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C33  C48  H49
CONECT      C55    3 C16  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C16  C58  H59
CONECT      C68    4 C69  C76 H681 H682
CONECT      C69    4 C68  O70  C71  H69
CONECT      O70    2 C69 HO70
CONECT      C71    4 C69  C73  N86  H71
CONECT      C73    3 C71  C76  C77
CONECT      C76    3 C68  C73  C80
CONECT      C77    3 C73  C78  H77
CONECT      C78    3 C77  C79  H78
CONECT      C79    3 C78  C80  H79
CONECT      C80    3 C76  C79  H80
CONECT      N86    3 C30  C71 HN86
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO22    1 O22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT      H69    1 C69
CONECT     HO70    1 O70
CONECT      H71    1 C71
CONECT      H77    1 C77
CONECT      H78    1 C78
CONECT      H79    1 C79
CONECT      H80    1 C80
CONECT     HN86    1 N86
END   
HET    VAC             88
HETNAM     VAC N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-HYDR
HETNAM   2 VAC OXY-1,7-HEPTANDIAMIDE
FORMUL      VAC    C39 H42 N2 O5

RESIDUE   VAD     18
CONECT      CA     4 CB   C    OE   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OE     2 CA   HOE
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
CONECT      HOE    1 OE
END   
HET    VAD             18
HETNAM     VAD DEAMINOHYDROXYVALINE
FORMUL      VAD    C5 H10 O3

RESIDUE   VAF     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CF   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CF     3 CA   CJ   O
CONECT      CJ     4 CF   HJ1  HJ2  HJ3
CONECT      O      1 CF
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HJ3    1 CJ
END   
HET    VAF             21
HETNAM     VAF METHYLVALINE
FORMUL      VAF    C6 H13 N1 O1

RESIDUE   VAG    133
CONECT      C1     4 N2  H11A  H12  H13
CONECT      N2     4 C1   C3  HN21 HN22
CONECT      C3     4 N2   C6   C4   H3
CONECT      C6     4 C3   C7  H61A H62A
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C4     3 C3   O5   N10
CONECT      O5     1 C4
CONECT      N10    3 C4   C11  HN0
CONECT      C11    4 N10  C14  C12  H11
CONECT      C14    4 C11  O15  C16  H14
CONECT      O15    2 C14  HO5
CONECT      C16    3 C14  C17  C18
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C17  CL2  C21
CONECT      CL2    1 C19
CONECT      C21    3 C19  O22  C20
CONECT      O22    2 C21  C40
CONECT      C20    3 C21  C18  H20
CONECT      C18    3 C16  C20  H18
CONECT      C12    3 C11  O13  N24
CONECT      O13    1 C12
CONECT      N24    3 C12  C25  HN4
CONECT      C25    4 N24  C28  C26  H25
CONECT      C28    4 C25  C29 H281 H282
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29 HN11 HN12
CONECT      C26    3 C25  O27  N32
CONECT      O27    1 C26
CONECT      N32    3 C26  C33  HN3
CONECT      C33    4 N32  C36  C34  H33
CONECT      C36    3 C33  C38  C37
CONECT      C38    3 C36  C40  H38
CONECT      C40    3 O22  C38  C41
CONECT      C41    3 C40  O42  C39
CONECT      O42    2 C41  H42
CONECT      C39    3 C41  C37  O66
CONECT      C37    3 C36  C39  H37
CONECT      C34    3 C33  O35  N43
CONECT      O35    1 C34
CONECT      N43    3 C34  C44 HN43
CONECT      C44    4 N43  C47  C45  H44
CONECT      C47    3 C44  C48  C49
CONECT      C48    3 C47  C50  H48
CONECT      C50    3 C48  C52  C73
CONECT      C52    3 C50  O53  C51
CONECT      O53    2 C52  HO3
CONECT      C51    3 C52  C49  H51
CONECT      C49    3 C47  C51  H49
CONECT      C45    3 C44  O46  N54
CONECT      O46    1 C45
CONECT      N54    3 C45  C55  HN5
CONECT      C55    4 N54  C58  C56  H55
CONECT      C58    4 C55  O59  C60  H58
CONECT      O59    2 C58  HO9
CONECT      C60    3 C58  C61  C62
CONECT      C61    3 C60  C63  H61
CONECT      C63    3 C61  C65  H63
CONECT      C65    3 C63  O66  C64
CONECT      O66    2 C39  C65
CONECT      C64    3 C65  CL6  C62
CONECT      CL6    1 C64
CONECT      C62    3 C60  C64  H62
CONECT      C56    3 C55  O57  N68
CONECT      O57    1 C56
CONECT      N68    3 C56  C69  HN8
CONECT      C69    4 N68  C72  C70  H69
CONECT      C72    3 C69  C73  C74
CONECT      C73    3 C50  C72  C75
CONECT      C75    3 C73  O79  C76
CONECT      O79    2 C75  HO7
CONECT      C76    3 C75  C77  H76
CONECT      C77    3 C76  O78  C74
CONECT      O78    2 C77  HO8
CONECT      C74    3 C72  C77  H74
CONECT      C70    3 C69  O71  O80
CONECT      O71    1 C70
CONECT      O80    2 C70  HO0
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT     H61A    1 C6
CONECT     H62A    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN0    1 N10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      HO5    1 O15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      HN4    1 N24
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     HN11    1 N31
CONECT     HN12    1 N31
CONECT      HN3    1 N32
CONECT      H33    1 C33
CONECT      H38    1 C38
CONECT      H42    1 O42
CONECT      H37    1 C37
CONECT     HN43    1 N43
CONECT      H44    1 C44
CONECT      H48    1 C48
CONECT      HO3    1 O53
CONECT      H51    1 C51
CONECT      H49    1 C49
CONECT      HN5    1 N54
CONECT      H55    1 C55
CONECT      H58    1 C58
CONECT      HO9    1 O59
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT      H62    1 C62
CONECT      HN8    1 N68
CONECT      H69    1 C69
CONECT      HO7    1 O79
CONECT      H76    1 C76
CONECT      HO8    1 O78
CONECT      H74    1 C74
xxCONECT      HO0    1 O80
END   
HET    VAG            133
HETNAM     VAG VANCOMYCIN AGLYCON
FORMUL      VAG    C53 H53 Cl2 N8 O17 1+

RESIDUE   VAL     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    VAL             19
HETNAM     VAL VALINE
FORMUL      VAL    C5 H11 N1 O2

RESIDUE   VAN    178
CONECT      C1     4 N2  H11A  H12  H13
CONECT      N2     4 C1   C3  HN21 HN22
CONECT      C3     4 N2   C6   C4   H3
CONECT      C6     4 C3   C7  H61A H62A
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C4     3 C3   O5   N10
CONECT      O5     1 C4
CONECT      N10    3 C4   C11  HN0
CONECT      C11    4 N10  C14  C12  H11
CONECT      C14    4 C11  O15  C16  H14
CONECT      O15    2 C14  HO5
CONECT      C16    3 C14  C17  C18
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C17  CL2  C21
CONECT      CL2    1 C19
CONECT      C21    3 C19  O22  C20
CONECT      O22    2 C21  C40
CONECT      C20    3 C21  C18  H20
CONECT      C18    3 C16  C20  H18
CONECT      C12    3 C11  O13  N24
CONECT      O13    1 C12
CONECT      N24    3 C12  C25  HN4
CONECT      C25    4 N24  C28  C26  H25
CONECT      C28    4 C25  C29 H281 H282
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29 HN11 HN12
CONECT      C26    3 C25  O27  N32
CONECT      O27    1 C26
CONECT      N32    3 C26  C33  HN3
CONECT      C33    4 N32  C36  C34  H33
CONECT      C36    3 C33  C38  C37
CONECT      C38    3 C36  C40  H38
CONECT      C40    3 O22  C38  C41
CONECT      C41    3 C40  O42  C39
CONECT      O42    2 C41  C1'
CONECT      C39    3 C41  C37  O66
CONECT      C37    3 C36  C39  H37
CONECT      C34    3 C33  O35  N43
CONECT      O35    1 C34
CONECT      N43    3 C34  C44 HN43
CONECT      C44    4 N43  C47  C45  H44
CONECT      C47    3 C44  C48  C49
CONECT      C48    3 C47  C50  H48
CONECT      C50    3 C48  C52  C73
CONECT      C52    3 C50  O53  C51
CONECT      O53    2 C52  HO3
CONECT      C51    3 C52  C49  H51
CONECT      C49    3 C47  C51  H49
CONECT      C45    3 C44  O46  N54
CONECT      O46    1 C45
CONECT      N54    3 C45  C55  HN5
CONECT      C55    4 N54  C58  C56  H55
CONECT      C58    4 C55  O59  C60  H58
CONECT      O59    2 C58  HO9
CONECT      C60    3 C58  C61  C62
CONECT      C61    3 C60  C63  H61
CONECT      C63    3 C61  C65  H63
CONECT      C65    3 C63  O66  C64
CONECT      O66    2 C39  C65
CONECT      C64    3 C65  CL6  C62
CONECT      CL6    1 C64
CONECT      C62    3 C60  C64  H62
CONECT      C56    3 C55  O57  N68
CONECT      O57    1 C56
CONECT      N68    3 C56  C69  HN8
CONECT      C69    4 N68  C72  C70  H69
CONECT      C72    3 C69  C73  C74
CONECT      C73    3 C50  C72  C75
CONECT      C75    3 C73  O79  C76
CONECT      O79    2 C75  HO7
CONECT      C76    3 C75  C77  H76
CONECT      C77    3 C76  O78  C74
CONECT      O78    2 C77  HO8
CONECT      C74    3 C72  C77  H74
CONECT      C70    3 C69  O71  O80
CONECT      O71    1 C70
CONECT      O80    2 C70  HO0
CONECT      C1'    4 O42  C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  C1B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6' HO6'
CONECT      C1B    4 O2'  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B H2'1 H2'2
CONECT      C3B    4 C2B  N3'  C3M  C4B
CONECT      N3'    4 C3B HN31 HN32 HN33
CONECT      C3M    4 C3B H3M1 H3M2 H3M3
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C4B HO4A
CONECT      C5B    4 C4B  O5B  C5M  H5B
CONECT      O5B    2 C1B  C5B
CONECT      C5M    4 C5B H5M1 H5M2 H5M3
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT     H61A    1 C6
CONECT     H62A    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN0    1 N10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      HO5    1 O15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      HN4    1 N24
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     HN11    1 N31
CONECT     HN12    1 N31
CONECT      HN3    1 N32
CONECT      H33    1 C33
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT     HN43    1 N43
CONECT      H44    1 C44
CONECT      H48    1 C48
CONECT      HO3    1 O53
CONECT      H51    1 C51
CONECT      H49    1 C49
CONECT      HN5    1 N54
CONECT      H55    1 C55
CONECT      H58    1 C58
CONECT      HO9    1 O59
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT      H62    1 C62
CONECT      HN8    1 N68
CONECT      H69    1 C69
CONECT      HO7    1 O79
CONECT      H76    1 C76
CONECT      HO8    1 O78
CONECT      H74    1 C74
xxCONECT      HO0    1 O80
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO6'    1 O6'
CONECT      H1B    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT     HN31    1 N3'
CONECT     HN32    1 N3'
CONECT     HN33    1 N3'
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H4B    1 C4B
CONECT     HO4A    1 O4B
CONECT      H5B    1 C5B
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
END   
HET    VAN            178
HETNAM     VAN VANCOMYCIN
FORMUL      VAN    C66 H77 Cl2 N9 O24 2+

RESIDUE   VAS     19
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C    C1'  H2
CONECT      C      3 C2   O    H
CONECT      O      1 C
CONECT      C1'    4 C2   C2'  C3'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H      1 C
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    VAS             19
HETNAM     VAS 2,3-DIMETHYL-BUTYRALDEHYDE
FORMUL      VAS    C6 H12 O1

RESIDUE   VAX    202
CONECT      C1     4 N2  H11A  H12  H13
CONECT      N2     4 C1   C3  HN21 HN22
CONECT      C3     4 N2   C6   C4   H3
CONECT      C6     4 C3   C7  H61A H62A
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7  H81A  H82 H83A
CONECT      C9     4 C7   H91  H92  H93
CONECT      C4     3 C3   O5   N10
CONECT      O5     1 C4
CONECT      N10    3 C4   C11  HN0
CONECT      C11    4 N10  C14  C12  H11
CONECT      C14    4 C11  O15  C16  H14
CONECT      O15    2 C14  HO5
CONECT      C16    3 C14  C17  C18
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C17  CL2  C21
CONECT      CL2    1 C19
CONECT      C21    3 C19  O22  C20
CONECT      O22    2 C21  C40
CONECT      C20    3 C21  C18  H20
CONECT      C18    3 C16  C20  H18
CONECT      C12    3 C11  O13  N24
CONECT      O13    1 C12
CONECT      N24    3 C12  C25  HN4
CONECT      C25    4 N24  C28  C26  H25
CONECT      C28    4 C25  C29 H281 H282
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29 HN11 HN12
CONECT      C26    3 C25  O27  N32
CONECT      O27    1 C26
CONECT      N32    3 C26  C33  HN2
CONECT      C33    4 N32  C36  C34  H33
CONECT      C36    3 C33  C38  C37
CONECT      C38    3 C36  C40  H38
CONECT      C40    3 O22  C38  C41
CONECT      C41    3 C40  O42  C39
CONECT      O42    2 C41  C1'
CONECT      C39    3 C41  C37  O66
CONECT      C37    3 C36  C39  H37
CONECT      C34    3 C33  O35  N43
CONECT      O35    1 C34
CONECT      N43    3 C34  C44  HN3
CONECT      C44    4 N43  C47  C45  H44
CONECT      C47    3 C44  C48  C49
CONECT      C48    3 C47  C50  H48
CONECT      C50    3 C48  C52  C73
CONECT      C52    3 C50  O53  C51
CONECT      O53    2 C52  HO3
CONECT      C51    3 C52  C49  H51
CONECT      C49    3 C47  C51  H49
CONECT      C45    3 C44  O46  N54
CONECT      O46    1 C45
CONECT      N54    3 C45  C55  HN5
CONECT      C55    4 N54  C58  C56  H55
CONECT      C58    4 C55  O59  C60  H58
CONECT      O59    2 C58  C81
CONECT      C60    3 C58  C61  C62
CONECT      C61    3 C60  C63  H61
CONECT      C63    3 C61  C65  H63
CONECT      C65    3 C63  O66  C64
CONECT      O66    2 C39  C65
CONECT      C64    3 C65  CL6  C62
CONECT      CL6    1 C64
CONECT      C62    3 C60  C64  H62
CONECT      C56    3 C55  O57  N68
CONECT      O57    1 C56
CONECT      N68    3 C56  C69  HN8
CONECT      C69    4 N68  C72  C70  H69
CONECT      C72    3 C69  C73  C74
CONECT      C73    3 C50  C72  C75
CONECT      C75    3 C73  O79  C76
CONECT      O79    2 C75  HO7
CONECT      C76    3 C75  C77  H76
CONECT      C77    3 C76  O78  C74
CONECT      O78    2 C77  HO8
CONECT      C74    3 C72  C77  H74
CONECT      C70    3 C69  O71  O80
CONECT      O71    1 C70
CONECT      O80    2 C70  HO0
CONECT      C81    4 O59  O82  C90  H81
CONECT      O82    2 C81  C83
CONECT      C83    4 O82  C84  C85  H83
CONECT      C84    4 C83 H841 H842 H843
CONECT      C85    4 C83  O86  C87  H85
CONECT      O86    2 C85  HO6
CONECT      C87    4 C85  N88  C89  C90
CONECT      N88    4 C87 HN81 HN82 HN83
CONECT      C89    4 C87 H891 H892 H893
CONECT      C90    4 C81  C87 H901 H902
CONECT      C1'    4 O42  C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  C1B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6' HO6'
CONECT      C1B    4 O2'  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B H2'1 H2'2
CONECT      C3B    4 C2B  N3'  C3M  C4B
CONECT      N3'    4 C3B HN31 HN32 HN33
CONECT      C3M    4 C3B H3M1 H3M2 H3M3
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C4B HO4A
CONECT      C5B    4 C4B  O5B  C5M  H5B
CONECT      O5B    2 C1B  C5B
CONECT      C5M    4 C5B H5M1 H5M2 H5M3
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT     H61A    1 C6
CONECT     H62A    1 C6
CONECT      H7     1 C7
CONECT     H81A    1 C8
CONECT      H82    1 C8
CONECT     H83A    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN0    1 N10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      HO5    1 O15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      HN4    1 N24
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     HN11    1 N31
CONECT     HN12    1 N31
CONECT      HN2    1 N32
CONECT      H33    1 C33
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      HN3    1 N43
CONECT      H44    1 C44
CONECT      H48    1 C48
CONECT      HO3    1 O53
CONECT      H51    1 C51
CONECT      H49    1 C49
CONECT      HN5    1 N54
CONECT      H55    1 C55
CONECT      H58    1 C58
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT      H62    1 C62
CONECT      HN8    1 N68
CONECT      H69    1 C69
CONECT      HO7    1 O79
CONECT      H76    1 C76
CONECT      HO8    1 O78
CONECT      H74    1 C74
xxCONECT      HO0    1 O80
CONECT      H81    1 C81
CONECT      H83    1 C83
CONECT     H841    1 C84
CONECT     H842    1 C84
CONECT     H843    1 C84
CONECT      H85    1 C85
CONECT      HO6    1 O86
CONECT     HN81    1 N88
CONECT     HN82    1 N88
CONECT     HN83    1 N88
CONECT     H891    1 C89
CONECT     H892    1 C89
CONECT     H893    1 C89
CONECT     H901    1 C90
CONECT     H902    1 C90
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO6'    1 O6'
CONECT      H1B    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT     HN31    1 N3'
CONECT     HN32    1 N3'
CONECT     HN33    1 N3'
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H4B    1 C4B
CONECT     HO4A    1 O4B
CONECT      H5B    1 C5B
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
END   
HET    VAX            202
HETNAM     VAX 4-EPI-VANCOSAMINYL DERIVATIVE OF VANCOMYCIN
FORMUL      VAX    C73 H91 Cl2 N10 O26 3+

RESIDUE   VCA     54
CONECT      O2     2 C1   HO2
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    VCA             54
HETSYN     VCA (11E)-OCTADEC-11-ENOIC ACID
HETNAM     VCA VACCENIC ACID
FORMUL      VCA    C18 H34 O2

RESIDUE   VD1     61
CONECT      O2     2 C3   HO2
CONECT      C3     4 O2   C2   C4   H3
CONECT      C2     3 C3   C28  C1
CONECT      C28    3 C2  H281 H282
CONECT      C1     4 C2   O1   C10  H1
CONECT      O1     2 C1   HO1
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C10  C6
CONECT      C10    4 C1   C5  H101 H102
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C18  C14  C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C17    4 C13  C16  C20  H17
CONECT      C16    4 C15  C17 H161 H162
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    VD1             61
HETSYN     VD1 1-ALPHA-HYDROXY-2-METHYLENE-19-NOR-(20S)-BISHOMOPREGNAC
HETSYN   2 VD1 ALCIFEROL; 2MBISP
HETNAM     VD1 5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-Y
HETNAM   2 VD1 LIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL
FORMUL      VD1    C23 H36 O2

RESIDUE   VD2     76
CONECT      O3     2 C25  HO3
CONECT      C25    4 O3   C27  C26  C24
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C20 H221 H222
CONECT      C20    4 C22  C21  C17  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C13    4 C17  C18  C14  C12
CONECT      C18    4 C13 H181 H182 H183
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C16  C14 H151 H152
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C8   H91  H92
CONECT      C8     3 C14  C9   C7
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C10  C4
CONECT      C10    4 C5   C1  H101 H102
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O2   C2   H3
CONECT      O2     2 C3   HO2
CONECT      C2     4 C3   C28  C1   H2
CONECT      C28    4 C2  H281 H282 H283
CONECT      C1     4 C10  C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      HO3    1 O3
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    VD2             76
HETSYN     VD2 2-ALPHA-METHYL-19-NOR-1,25-DIHYDROXYVITAMIN D3; 2AM20R
HETNAM     VD2 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY
HETNAM   2 VD2 DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYL-CYCLOHEXANE-1
HETNAM   3 VD2 ,3-DIOL
FORMUL      VD2    C27 H46 O3

RESIDUE   VD3     72
CONECT      O      2 C3   HO
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O    C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C7   C6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    4 C9   C11 H101 H102
CONECT      C6     3 C1   C5   C19
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C9   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C6  H191 H192
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      HO     1 O
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    VD3             72
HETSYN     VD3 VITAMIN D3
HETNAM     VD3 (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-MET
HETNAM   2 VD3 HYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDE
HETNAM   3 VD3 NE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL
FORMUL      VD3    C27 H44 O1

RESIDUE   VD4     72
CONECT      O3     2 C25  HO3
CONECT      C25    4 O3   C26  C27  C24
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C20 H221 H222
CONECT      C20    3 C22  C21  C17
CONECT      C21    4 C20 H211 H212 H213
CONECT      C17    3 C20  C13  C16
CONECT      C13    4 C17  C18  C12  C14
CONECT      C18    4 C13 H181 H182 H183
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C8   H91  H92
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C13  C15  C8   H14
CONECT      C8     3 C9   C14  C7
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C10  C4
CONECT      C10    4 C5   C1  H101 H102
CONECT      C1     4 C10  O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O2   C2   H3
CONECT      O2     2 C3   HO2
CONECT      C2     3 C1   C3   C28
CONECT      C28    3 C2  H281 H282
CONECT      HO3    1 O3
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    VD4             72
HETNAM     VD4 (1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-
HETNAM   2 VD4 methylene-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      VD4    C27 H42 O3

RESIDUE   VD5     72
CONECT      O2     2 C3   HO2
CONECT      C3     4 O2   C2   C4   H3
CONECT      C2     3 C3   C28  C1
CONECT      C28    3 C2  H281 H282
CONECT      C1     4 C2   O1   C10  H1
CONECT      O1     2 C1   HO1
CONECT      C10    4 C1   C5  H101 H102
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C12  C14  C18  C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  C20
CONECT      C20    3 C17  C21  C22
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C27  C26  O3
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      O3     2 C25  HO3
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO3    1 O3
END   
HET    VD5             72
HETNAM     VD5 (1R,3R,7E,17E)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-
HETNAM   2 VD5 methylene-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      VD5    C27 H42 O3

RESIDUE   VDL     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH2  HA
CONECT      CB     4 CA   CG1  NG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CH2    3 CA   OH   O
CONECT      OH     2 CH2  HO
CONECT      O      1 CH2
CONECT      NG2    3 CB  HG21 HG22
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HO     1 OH
CONECT     HG21    1 NG2
CONECT     HG22    1 NG2
END   
HET    VDL             18
HETSYN     VDL D-ERITHRO-2,3-DIAMINO-BUTYRIC ACID
HETNAM     VDL (2R,3R)-2,3-DIAMINOBUTANOIC ACID
FORMUL      VDL    C4 H10 N2 O2

RESIDUE   VDM     48
CONECT      O7     2 C7   H7
CONECT      C7     4 O7   C5  H7C1 H7C2
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      C1     4 C6   C2   N1'  H1
CONECT      N1'    3 C1   C1'  H1'
CONECT      C1'    4 N1'  C2'  C6'  HD
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HE
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  C7'  C4'  H5'
CONECT      C7'    4 C5'  O7' H7'1 H7'2
CONECT      O7'    2 C7'  H7'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  HF
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  HG
CONECT      H7     1 O7
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT      H1'    1 N1'
CONECT      HD     1 C1'
CONECT      H2'    1 C2'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      HE     1 O2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H4'    1 C4'
CONECT      H7'    1 O7'
CONECT      HF     1 O4'
CONECT      HG     1 O3'
END   
HET    VDM             48
HETSYN     VDM VALIDOXYLAMINE
HETNAM     VDM (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,
HETNAM   2 VDM 3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOH
HETNAM   3 VDM EX-4-ENE-1,2,3-TRIOL
FORMUL      VDM    C14 H25 N1 O8

RESIDUE   VDN     66
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   O3   H21  H22
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   S10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C21
CONECT      S10    4 C7   O11  O12  N14
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      C13    4 C20 H131 H132 H133
CONECT      N14    3 S10  C15  C19
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    3 C16  C18  C20
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 N14  C18 H191 H192
CONECT      C20    4 C13  N17 H201 H202
CONECT      C21    3 C9   N22  N26
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  O27
CONECT      C24    3 C23  N25  C28
CONECT      N25    3 C24  N26  C30
CONECT      N26    3 C21  N25  H26
CONECT      O27    1 C23
CONECT      C28    3 C24  N29  C31
CONECT      N29    2 C28  C30
CONECT      C30    3 N25  N29  C32
CONECT      C31    4 C28 H311 H312 H313
CONECT      C32    4 C30  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H26    1 N26
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    VDN             66
HETSYN     VDN VARDENAFIL, LEVITRA
HETNAM     VDN 2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-
HETNAM   2 VDN 5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE
FORMUL      VDN    C23 H32 N6 O4 S1

RESIDUE   VDX     74
CONECT      O2     2 C3   HO2
CONECT      O3     2 C25  HO3
CONECT      C1     4 C2   C10  O1   H11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O2   C2   C4   H31
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20 H171
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C21  C22 H201
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 O3   C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O1     2 C1   HO1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
END   
HET    VDX             74
HETSYN     VDX 1,25 DIHYDROXY VITAMIN D3
HETNAM     VDX 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY
HETNAM   2 VDX DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXAN
HETNAM   3 VDX E-1,3-DIOL
FORMUL      VDX    C27 H44 O3

RESIDUE   VDY     73
CONECT      O1     2 C3   HO1
CONECT      O2     2 C25  HO2
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O1   C2   C4   H31
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20 H171
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C21  C22 H201
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 O2   C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    VDY             73
HETSYN     VDY 25-HYDROXYVITAMIN D3
HETNAM     VDY 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY
HETNAM   2 VDY DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXAN
HETNAM   3 VDY OL
FORMUL      VDY    C27 H44 O2

RESIDUE   VDZ     74
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   C10  H1
CONECT      C2     3 C1   C28  C3
CONECT      C28    3 C2  H281 H282
CONECT      C3     4 C2   O2   C4   H3
CONECT      O2     2 C3   HO2
CONECT      C4     4 C3   C5   H41  H42
CONECT      C10    4 C1   C5  H101 H102
CONECT      C5     3 C4   C10  C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C14  C12  C18  C17
CONECT      C12    4 C11  C13 H121 H122
CONECT      C18    4 C13 H181 H182 H183
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  O3
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O3     2 C25  HO3
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO3    1 O3
END   
HET    VDZ             74
HETSYN     VDZ 2-METHYLENE-19-NOR-(20S)-1ALPHA,25-DIHYDROXY-VITAMIN D3
HETSYN   2 VDZ ; 2MD
HETNAM     VDZ 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY
HETNAM   2 VDZ DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXAN
HETNAM   3 VDZ E-1,3-DIOL
FORMUL      VDZ    C27 H44 O3

RESIDUE   VER     65
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  CMA
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   O    C2C
CONECT      O      2 C1C  C4B
CONECT      C4B    3 NB   O    C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C3A    3 C4A  CMA  C1
CONECT      CMA    3 C1A  C3A  HMA
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      C1     4 C3A  H11  H12  H13
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H1D    1 O1D
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    VER             65
HETSYN     VER VERDOHEME
HETNAM     VER IRON-OCTAETHYLPORPHYRIN
FORMUL      VER    C30 H27 Fe1 N4 O3 1+

RESIDUE   VG1     33
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   P
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   V
CONECT      P      4 O1   OP1  OP2  OP3
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      V      4 O6   OV1  OV2  OV3
CONECT      OV1    2 V    HTV
CONECT      OV2    1 V
CONECT      OV3    1 V
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT      HTV    1 OV1
END   
HET    VG1             33
HETNAM     VG1 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE
FORMUL      VG1    C6 H13 O12 P1 V1

RESIDUE    VI     35
CONECT      O23    2 C18 HO23
CONECT      C18    3 O23  O22  C4
CONECT      O22    1 C18
CONECT      C4     3 C18  N5   C3
CONECT      N5     3 C4   C6   N1
CONECT      C6     3 N5   C11  C7
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      N1     2 N5   C2
CONECT      C3     3 C4   C19  C2
CONECT      C19    3 C3   O21  O20
CONECT      O21    2 C19 HO21
CONECT      O20    1 C19
CONECT      C2     3 N1   C3   C12
CONECT      C12    3 C2   C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT     HO23    1 O23
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
xxCONECT     HO21    1 O21
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    VI              35
HETNAM     VI  1,3-DIPHENYL-1H-PYRAZOLE-4,5-DICARBOXYLIC ACID
FORMUL      VI     C17 H12 N2 O4

RESIDUE   VIA     63
CONECT      C34    4 C33 H341 H342 H343
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C30 H321 H322
CONECT      C30    3 C32  N29  C25
CONECT      N29    2 C30  N28
CONECT      N28    3 N29  C31  C24
CONECT      C31    4 N28 H311 H312 H313
CONECT      C24    3 N28  C23  C25
CONECT      C23    3 C24  O27  N22
CONECT      O27    1 C23
CONECT      N22    3 C23  C21  H22
CONECT      C21    3 N22  N26  C9
CONECT      N26    2 C21  C25
CONECT      C25    3 C30  C24  N26
CONECT      C9     3 C21  C8   C4
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   S10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C9   C5   O3
CONECT      O3     2 C4   C2
CONECT      C2     4 O3   C1   H21 H22A
CONECT      C1     4 C2   H11  H12  H13
CONECT      S10    4 C7   O11  O12  N14
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N14    3 S10  C19  C15
CONECT      C19    4 N14  C18 H191 H192
CONECT      C18    4 C19  N17 H181 H182
CONECT      N17    3 C18  C20  C16
CONECT      C20    4 N17 H201 H202 H203
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 N14  C16 H151 H152
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H22    1 N22
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    VIA             63
HETSYN     VIA SILDENAFIL, VIAGRA
HETNAM     VIA 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}
HETNAM   2 VIA -1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-
HETNAM   3 VIA ONE
FORMUL      VIA    C22 H30 N6 O4 S1

RESIDUE   VIB     35
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      O1     2 C7   HO1
CONECT      C7     4 O1   C6  HC71 HC72
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C2     3 S1   N3   HC2
CONECT      S1     2 C2   C5
CONECT      C5     3 C6   S1   C4
CONECT      C4     3 CM4  C5   N3
CONECT      N3     3 C2   C4   C7A
CONECT      C7A    4 N3   C5A H7A1 H7A2
CONECT      C4A    3 N4A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 CM2  N3A  N1A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A H6AC
CONECT      C5A    3 C7A  C4A  C6A
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HO1    1 O1
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC2    1 C2
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H6AC    1 C6A
END   
HET    VIB             35
HETSYN     VIB THIAMIN, VITAMIN B1
HETNAM     VIB 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-
HETNAM   2 VIB ETHYL)-4-METHYL-THIAZOL-3-IUM
FORMUL      VIB    C12 H17 N4 O1 S1 1+

RESIDUE   VIG     22
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    2 C1'  H1'
CONECT      O2'    1 C1'
CONECT      C1     4 C1'  C2  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT      N3     3 C3  H3N1 H3N2
CONECT      H1'    1 O1'
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
END   
HET    VIG             22
HETNAM     VIG 4-AMINO HEXANOIC ACID
FORMUL      VIG    C6 H13 N1 O2

RESIDUE   VII     35
CONECT      C17    3 C16  C12  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C17  C13  C10
CONECT      C10    3 C12  O11  C9
CONECT      O11    2 C10  C7
CONECT      C9     3 C10  C18  C8
CONECT      C18    3 C9   O22  O23
CONECT      O22    1 C18
CONECT      O23    2 C18 HO23
CONECT      C8     3 C9   C19  C7
CONECT      C19    3 C8   O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19 HO21
CONECT      C7     3 O11  C8   C1
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
xxCONECT     HO23    1 O23
xxCONECT     HO21    1 O21
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    VII             35
HETSYN     VII 2-5-DIPHENYL-3,4-FURANDICARBOXYLIC ACID
HETNAM     VII 2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID
FORMUL      VII    C18 H12 O5

RESIDUE   VIO     34
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   CH1  NH2
CONECT      CH1    4 CZ   C1  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C1     4 CH1  C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    VIO             34
HETNAM     VIO N5-(1-IMINO-3-BUTENYL)-L-ORNITHINE
FORMUL      VIO    C9 H20 N3 O2 1+

RESIDUE   VIR     73
CONECT      C1     3 C2   C37  N5
CONECT      C10    3 C13  N9   O11
CONECT      C12    3 C8   O11  H12
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    3 C13  C16  O15
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C19  O18  H17
CONECT      C19    3 C17  C20  H19
CONECT      C2     3 C1   C3   HC2
CONECT      C20    3 C19  C21  C22
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  N25 H241 H242
CONECT      C26    3 C28  N25  O27
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30  C33  O36  H32
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33 H351 H352 H353
CONECT      C37    3 C1   O36  O38
CONECT      C4     4 C3   N5  HC41 HC42
CONECT      C6     3 C8   N5   O7
CONECT      C8     3 C12  C6   N9
CONECT      N25    3 C24  C26  H25
CONECT      N5     3 C1   C4   C6
CONECT      N9     2 C10  C8
CONECT      O11    2 C10  C12
CONECT      O15    1 C14
CONECT      O18    2 C17 H18'
CONECT      O27    1 C26
CONECT      O36    2 C32  C37
CONECT      O38    1 C37
CONECT      O7     1 C6
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HC2    1 C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      H25    1 N25
CONECT     H18'    1 O18
END   
HET    VIR             73
HETNAM     VIR VIRGINIAMYCIN M1
FORMUL      VIR    C28 H35 N3 O7

RESIDUE   VIT     81
CONECT      C1     4 C23 HC11 HC12 HC13
CONECT      C2     3 C3   C7   C8
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   C13
CONECT      C7     3 C2   C6   O2
CONECT      C8     4 C2  HC81 HC82 HC83
CONECT      O1     2 C4   C9
CONECT      C9     4 O1   C11  C14  C15
CONECT      C10    4 C3   C11 H101 H102
CONECT      C11    4 C9   C10 H111 H112
CONECT      C12    4 C5  H121 H122 H123
CONECT      C13    4 C6  H131 H132 H133
CONECT      O2     2 C7  HO21
CONECT      C14    4 C9  H141 H142 H143
CONECT      C15    4 C9   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C1   C22  C24  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HO21    1 O2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    VIT             81
HETSYN     VIT 2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-CHRO
HETSYN   2 VIT MANOL
HETNAM     VIT VITAMIN E
FORMUL      VIT    C29 H50 O2

RESIDUE   VIV     81
CONECT      O1     2 C4   C9
CONECT      O2     2 C7  HO21
CONECT      C1     4 C23 HC11 HC12 HC13
CONECT      C2     3 C3   C7   C8
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 O1   C3   C5
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   C13
CONECT      C7     3 O2   C2   C6
CONECT      C8     4 C2  HC81 HC82 HC83
CONECT      C9     4 O1   C11  C14  C15
CONECT      C10    4 C3   C11 H101 H102
CONECT      C11    4 C9   C10 H111 H112
CONECT      C12    4 C5  H121 H122 H123
CONECT      C13    4 C6  H131 H132 H133
CONECT      C14    4 C9  H141 H142 H143
CONECT      C15    4 C9   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C1   C22  C24  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT     HO21    1 O2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    VIV             81
HETNAM     VIV (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRI
HETNAM   2 VIV DECYL]CHROMAN-6-OL
FORMUL      VIV    C29 H50 O2

RESIDUE   VK3     21
CONECT      C1K    3 O1K  C2K  C10
CONECT      O1K    1 C1K
CONECT      C2K    3 C1K  C3K H2K1
CONECT      C3K    3 C2K  C4K  C11
CONECT      C4K    3 C3K  O4K  C5K
CONECT      O4K    1 C4K
CONECT      C5K    3 C4K  C6K  C10
CONECT      C6K    3 C5K  C7K H6K1
CONECT      C7K    3 C6K  C8K H7K1
CONECT      C8K    3 C7K  C9K H8K1
CONECT      C9K    3 C8K  C10 H9K1
CONECT      C10    3 C1K  C5K  C9K
CONECT      C11    4 C3K H111 H112 H113
CONECT     H2K1    1 C2K
CONECT     H6K1    1 C6K
CONECT     H7K1    1 C7K
CONECT     H8K1    1 C8K
CONECT     H9K1    1 C9K
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    VK3             21
HETSYN     VK3 VITAMIN K3; 2-METHYL-1,4-NAPHTHALENEDIONE
HETNAM     VK3 MENADIONE
FORMUL      VK3    C11 H8 O2

RESIDUE   VLB    117
CONECT      C71    4 C70 H711 H712 H713
CONECT      C70    4 C71  C54 H701 H702
CONECT      C54    4 C70  O72  C55  C53
CONECT      O72    2 C54  H72
CONECT      C55    4 C54  N56 H551 H552
CONECT      C53    4 C54  C52 H531 H532
CONECT      C52    4 C53  C51  C69  H52
CONECT      C51    4 C52  C68 H511 H512
CONECT      C69    4 C52  N56 H691 H692
CONECT      N56    3 C55  C69  C57
CONECT      C57    4 N56  C58 H571 H572
CONECT      C58    4 C57  C59 H581 H582
CONECT      C59    3 C58  C60  C67
CONECT      C60    3 C59  C61  C65
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C60  C64  N66
CONECT      N66    3 C65  C67  H66
CONECT      C67    3 C59  N66  C68
CONECT      C68    4 C51  C67  C73  C15
CONECT      C73    3 C68  O74  O75
CONECT      O74    1 C73
CONECT      O75    2 C73  C76
CONECT      C76    4 O75 H761 H762 H763
CONECT      C15    3 C68  C14  C16
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C18
CONECT      C12    4 C13  C19  C11  C2
CONECT      C19    4 C12  N9   C5   H19
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  N9  H101 H102
CONECT      N9     3 C19  C10  C8
CONECT      C8     4 N9   C7   H81  H82
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     4 C19  C6   C20  C4
CONECT      C20    4 C5   C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C4     4 C5   O28  C3   H4
CONECT      O28    2 C4   C29
CONECT      C29    3 O28  C30  O31
CONECT      C30    4 C29 H301 H302 H303
CONECT      O31    1 C29
CONECT      C3     4 C4   C23  O27  C2
CONECT      C23    3 C3   O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  C26
CONECT      C26    4 O25 H261 H262 H263
CONECT      O27    2 C3   H27
CONECT      C2     4 C12  C3   N1   H2
CONECT      N1     3 C2   C22  C18
CONECT      C22    4 N1  H221 H222 H223
CONECT      C18    3 C13  N1   C17
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  O32
CONECT      O32    2 C16  C33
CONECT      C33    4 O32 H331 H332 H333
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT      H72    1 O72
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H52    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H66    1 N66
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H763    1 C76
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H4     1 C4
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H27    1 O27
CONECT      H2     1 C2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H17    1 C17
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    VLB            117
HETSYN     VLB VINBLASTINE
HETNAM     VLB (2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE
FORMUL      VLB    C46 H58 N4 O9

RESIDUE   VLL     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH2  HA
CONECT      CB     4 CA   CG1  NG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CH2    3 CA   OH   O
CONECT      OH     2 CH2  HO
CONECT      O      1 CH2
CONECT      NG2    3 CB  HG21 HG22
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HO     1 OH
CONECT     HG21    1 NG2
CONECT     HG22    1 NG2
END   
HET    VLL             18
HETSYN     VLL L-THREO-2,3-DIAMINO-BUTYRIC ACID
HETNAM     VLL (2S)-2,3-DIAMINOBUTANOIC ACID
FORMUL      VLL    C4 H10 N2 O2

RESIDUE   VLM     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NT
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      NT     3 C   HNT1 HNT2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
END   
HET    VLM             20
HETNAM     VLM VALINYLAMINE
FORMUL      VLM    C5 H12 N2 O1

RESIDUE   VMS     53
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CB     4 CG2  CG1  CA   HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    NAS
CONECT      O      1 C
CONECT      NAS    3 C    SBD  HAS
CONECT      SBD    4 NAS  OAZ  OBC  O5'
CONECT      OAZ    1 SBD
CONECT      OBC    1 SBD
CONECT      O5'    2 SBD  C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HAS    1 NAS
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H3     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    VMS             53
HETNAM     VMS 5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE
FORMUL      VMS    C15 H23 N7 O7 S1

RESIDUE   VNL     19
CONECT      C1     3 CO1  CO2  CC
CONECT      CO1    3 C1   CM1  HO1
CONECT      CO2    3 C1   CM2  HO2
CONECT      CM1    3 CO1  CZ   HM1
CONECT      CM2    3 CO2  OM   CZ
CONECT      OM     2 CM2  CV
CONECT      CZ     3 CM1  CM2  O3
CONECT      CC     3 C1   O1   O2
CONECT      CV     4 OM   HV1  HV2  HV3
CONECT      O1     1 CC
CONECT      O2     1 CC
CONECT      O3     2 CZ   HO3
CONECT      HO1    1 CO1
CONECT      HO2    1 CO2
CONECT      HM1    1 CM1
CONECT      HV1    1 CV
CONECT      HV2    1 CV
CONECT      HV3    1 CV
CONECT      HO3    1 O3
END   
HET    VNL             19
HETNAM     VNL 4-HYDROXY-3-METHOXYBENZOATE
FORMUL      VNL    C8 H7 O4 1-

RESIDUE   VNP     46
CONECT      O2B    2 PB   H2B
CONECT      PB     4 O2B  O3A  O1B  N3B
CONECT      O3A    1 PB
CONECT      O1B    2 PB   H1B
CONECT      N3B    3 PB   PG   H3B
CONECT      PG     4 N3B  O2G  O1G  O1
CONECT      O2G    1 PG
CONECT      O1G    2 PG   H1G
CONECT      O1     2 PG   C7
CONECT      C7     4 O1   C12  H71  H72
CONECT      C12    4 C7   C11 H121 H122
CONECT      C11    3 C12  C10  S1
CONECT      C10    3 C11  CM4  N5
CONECT      CM4    4 C10 HM41 HM42 HM43
CONECT      S1     2 C11  C9
CONECT      C9     3 S1   N5   H9
CONECT      N5     3 C10  C9   C7A
CONECT      C7A    4 N5   C5A H7A1 H7A2
CONECT      C5A    3 C7A  C6A  C4A
CONECT      C6A    3 C5A  N1A  H6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  CM2  N3A
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 C5A  N3A  N4A
CONECT      N4A    3 C4A H4A1 H4A2
xxCONECT      H2B    1 O2B
xxCONECT      H1B    1 O1B
CONECT      H3B    1 N3B
xxCONECT      H1G    1 O1G
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H9     1 C9
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      H6A    1 C6A
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
END   
HET    VNP             46
HETSYN     VNP THIAMIN-PNP; [2-[3-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)ME
HETSYN   2 VNP THYL]-4-METHYL-1-THIA-3-AZON IACYCLOPENTA-2,4-DIEN-5-YL
HETSYN   3 VNP ]ETHOXY-HYDROXY-PHOSPHORYL]AMINOPHOSPHONIC ACID
HETNAM     VNP 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-(2-{[HYDRO
HETNAM   2 VNP XY(PHOSPHONOAMINO)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-TH
HETNAM   3 VNP IAZOL-3-IUM
FORMUL      VNP    C12 H20 N5 O6 P2 S1 1+

RESIDUE   VO3     17
CONECT      V1     4 O0   O1   O30  O3
CONECT      O0     1 V1
CONECT      O1     1 V1
CONECT      O30    1 V1
CONECT      V2     4 O2   O3   O4   O6
CONECT      O2     1 V2
CONECT      O3     2 V1   V2
CONECT      O4     1 V2
CONECT      V3     4 O5   O6   O7   O8
CONECT      O5     1 V3
CONECT      O6     2 V2   V3
CONECT      O7     1 V3
CONECT      V4     4 O8   O10  O11  O00
CONECT      O8     2 V3   V4
CONECT      O10    1 V4
CONECT      O11    1 V4
CONECT      O00    1 V4
END   
HET    VO3             17
HETNAM     VO3 TETRAMETAVANADATE
FORMUL      VO3    O13 V4 6-

RESIDUE   VO4      5
CONECT      V      4 O1   O2   O3   O4
CONECT      O1     1 V
CONECT      O2     1 V
CONECT      O3     1 V
CONECT      O4     1 V
END   
HET    VO4              5
HETNAM     VO4 VANADATE ION
FORMUL      VO4    O4 V1 3-

RESIDUE   VOL     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH2  HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   HG1  HG2  HG3
CONECT      CG2    4 CB   H21  H22  H23
CONECT      CH2    4 CA   OH   HH1  HH2
CONECT      OH     2 CH2  HH
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 CG1
CONECT      HG2    1 CG1
CONECT      HG3    1 CG1
CONECT      H21    1 CG2
CONECT      H22    1 CG2
CONECT      H23    1 CG2
CONECT      HH1    1 CH2
CONECT      HH2    1 CH2
CONECT      HH     1 OH
END   
HET    VOL             20
HETNAM     VOL L-VALINOL
FORMUL      VOL    C5 H13 N1 O1

RESIDUE   VPR     27
CONECT      C5     4 C4   H51  H52  H53
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C3A  C1   H2
CONECT      C3A    4 C2   C4A H3A1 H3A2
CONECT      C4A    4 C3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A H5A1 H5A2 H5A3
CONECT      C1     3 C2   N    O
CONECT      N      3 C1   HN1  HN2
CONECT      O      1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    VPR             27
HETSYN     VPR VALPROMIDE
HETNAM     VPR 2-PROPYLPENTANAMIDE
FORMUL      VPR    C8 H17 N1 O1

RESIDUE   VR1     57
CONECT      C1     3 C2   O5   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O5   C8
CONECT      O5     2 C1   C4
CONECT      C6     4 C1   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     3 C4   C9   H81
CONECT      C9     3 C8   C10  S13
CONECT      C10    3 C9   N11  O14
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  S13  N15
CONECT      S13    2 C9   C12
CONECT      O14    1 C10
CONECT      N15    3 C12  C16 HN15
CONECT      C16    4 N15  C17  C21  H16
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  S20 HN19
CONECT      S20    4 N19  O28  O29  C30
CONECT      C21    3 C16  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  F
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      F      1 C24
CONECT      O28    1 S20
CONECT      O29    1 S20
CONECT      C30    3 S20  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N36
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      N36    3 C33  O37  O38
CONECT      O37    1 N36
CONECT      O38    1 N36
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     HN19    1 N19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    VR1             57
HETNAM     VR1 (2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-
HETNAM   2 VR1 DIHYDRO-1,3-THIAZOL-2-YL}AMINO)-2-(4-FLUOROPHENYL)-N-[(
HETNAM   3 VR1 4-NITROPHENYL)SULFONYL]ACETAMIDE
FORMUL      VR1    C24 H19 F1 N4 O7 S2

RESIDUE   VRS    109
CONECT      N1     3 C1   C38  HN1
CONECT      C1     4 N1   C2   C3   H1
CONECT      C2     3 C1   O1   N2
CONECT      O1     1 C2
CONECT      C3     4 C1   C4  H31A H32A
CONECT      C4     4 C3   H41 H42A H43A
CONECT      N2     3 C2   C5   C9
CONECT      C5     4 N2   C6   C7   H5
CONECT      C6     3 C5   O2   N3
CONECT      O2     1 C6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 N2   C8   H91  H92
CONECT      N3     3 C6   C10  C12
CONECT      C10    4 N3   C11  C13  H2
CONECT      C11    3 C10  O3   N5
CONECT      O3     1 C11
CONECT      C12    4 N3  H121 H122 H123
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N5     3 C11  C22  C24
CONECT      C22    4 N5   C23  C27  H22
CONECT      C23    3 C22  O4   N6
CONECT      O4     1 C23
CONECT      C24    4 N5   C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  C27  O5
CONECT      C27    4 C22  C26 H271 H272
CONECT      O5     1 C26
CONECT      N6     3 C23  C28  HN6
CONECT      C28    4 N6   C29  C30  H28
CONECT      C29    3 C28  O6   O7
CONECT      O6     1 C29
CONECT      C30    3 C28  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      O7     2 C29  C36
CONECT      C36    4 O7   C37  C39  H36
CONECT      C37    4 C36  C38  N7   H37
CONECT      C38    3 N1   C37  O8
CONECT      O8     1 C38
CONECT      C39    4 C36 H391 H392 H393
CONECT      N7     3 C37  C40  HN7
CONECT      C40    3 N7   O9   C41
CONECT      O9     1 C40
CONECT      C41    3 C40  N8   C45
CONECT      N8     2 C41  C42
CONECT      C42    3 N8   C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C41  C44  O10
CONECT      O10    2 C45  H10
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT     H42A    1 C4
CONECT     H43A    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H2     1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HN6    1 N6
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      HN7    1 N7
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H10    1 O10
END   
HET    VRS            109
HETSYN     VRS N-[(6R,9S,10R,13S,15AS,22S,24AS)-22-BENZYL-6-ETHYL-10,2
HETSYN   2 VRS 3-DIMETHYL-5,8,12,15,17,21,24-HEPTAOXO-13-PHENYLDOCOSAH
HETSYN   3 VRS YDRO-12H-PYRIDO[2,1-F]PYRROLO[2,1-L][1,4,7,10,13,16]OXA
HETSYN   4 VRS PENTAAZACYCLONONADECIN-9-YL]-3-HYDROXYPYRIDINE-2-CARBOX
HETSYN   5 VRS AMIDE
HETNAM     VRS VIRGINIAMYCIN S1
FORMUL      VRS    C43 H49 N7 O10

RESIDUE   VRV     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O22
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5  BR23
CONECT      C7     3 C4   N8   C12
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O21
CONECT      C10    3 C9   C11  C19
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    2 C10  N20
CONECT      N20    1 C19
CONECT      O21    1 C9
CONECT      O22    2 C3  HO22
CONECT     BR23    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HO22    1 O22
END   
HET    VRV             34
HETNAM     VRV 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROP
HETNAM   2 VRV YRIDINE-3-CARBONITRILE
FORMUL      VRV    C18 H11 Br1 N2 O2

RESIDUE   VRX     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   F
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C8
CONECT      F      1 C3
CONECT      C8     4 C6   C9   N12  H8
CONECT      C9     3 C8   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9   H11
CONECT      N12    3 C8   C13  H12
CONECT      C13    3 N12  S14  N17
CONECT      S14    2 C13  C15
CONECT      C15    3 S14  C16  C19
CONECT      C16    3 C15  N17  O18
CONECT      N17    2 C13  C16
CONECT      O18    1 C16
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C19  C21  O24
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  O24  C25
CONECT      O24    2 C20  C23
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H12    1 N12
CONECT      H8     1 C8
CONECT      H11    1 O11
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    VRX             41
HETNAM     VRX (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DI
HETNAM   2 VRX HYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACI
HETNAM   3 VRX D
FORMUL      VRX    C18 H15 F1 N2 O4 S1

RESIDUE   VS1     77
CONECT      N1     3 C3   C2   H1
CONECT      C3     4 N1   C12  C11  H31
CONECT      C12    4 C3   C14 H121 H122
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C11    3 C3   N20  O13
CONECT      N20    3 C11  C21  H2
CONECT      C21    4 N20  C23  C22 H211
CONECT      C23    4 C21  C24 H231 H232
CONECT      C24    4 C23  C29 H241 H242
CONECT      C29    3 C24  C30  C34
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C29  C33 H341
CONECT      C25    4 S26  C22 H251 H252
CONECT      S26    4 C25  C35  O36  O35
CONECT      C35    3 S26  C36  C40
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C36  C38 H372
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C35  C39 H401
CONECT      O36    1 S26
CONECT      O35    1 S26
CONECT      O13    1 C11
CONECT      C2     3 N1   O10  N4
CONECT      O10    1 C2
CONECT      N4     3 C2   C5   C9
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 N4   C8   H91  H92
CONECT      C22    4 C21  C25 H221 H222
CONECT      H1     1 N1
CONECT      H31    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT      H2     1 N20
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H361    1 C36
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    VS1             77
HETNAM     VS1 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-
HETNAM   2 VS1 5- PHENYL-PENTANE-1-SULFONYLBENZENE
FORMUL      VS1    C31 H37 N3 O5 S1

RESIDUE   VS2     81
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C7     4 C1   O1   H71  H72
CONECT      O1     2 C7   C8
CONECT      C8     3 O1   O2   N1
CONECT      O2     1 C8
CONECT      N1     3 C8   C9  HN11
CONECT      C9     4 N1   C10  C17  H91
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C11  C15 H161
CONECT      C17    3 C9   O3   N2
CONECT      O3     1 C17
CONECT      N2     3 C17  C18 HN21
CONECT      C18    4 N2   C19  C27 H181
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      C28    4 S1   C27 H281 H282
CONECT      S1     4 C28  O4   O5   C29
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C29    4 S1   C30 H291 H292
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C30  C34 H351
CONECT      C27    4 C18  C28 H271 H272
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN11    1 N1
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     HN21    1 N2
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    VS2             81
HETNAM     VS2 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL
HETNAM   2 VS2 -PENTANE-1-SULFONYLMETHYLBENZENE
FORMUL      VS2    C35 H38 N2 O5 S1

RESIDUE   VS3     81
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C7     4 C1   O1   H71  H72
CONECT      O1     2 C7   C8
CONECT      C8     3 O1   O2   N1
CONECT      O2     1 C8
CONECT      N1     3 C8   C9  HN11
CONECT      C9     4 N1   C10  C17  H91
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C11  C15 H161
CONECT      C17    3 C9   O3   N2
CONECT      O3     1 C17
CONECT      N2     3 C17  C18 HN21
CONECT      C18    4 N2   C19  C27 H181
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      C28    4 S1   C27 H281 H282
CONECT      S1     4 C28  O4   O5   O29
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      O29    2 S1   C30
CONECT      C30    3 O29  C31  C35
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  N3   C34
CONECT      N3     3 C33  O8   O9
CONECT      O8     1 N3
CONECT      O9     1 N3
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C30  C34 H351
CONECT      C27    4 C18  C28 H271 H272
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN11    1 N1
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     HN21    1 N2
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    VS3             81
HETNAM     VS3 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL
HETNAM   2 VS3 -PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER
FORMUL      VS3    C34 H35 N3 O8 S1

RESIDUE   VS4     87
CONECT      C8     3 N3   O2   N1
CONECT      N3     3 C8   C39  C48
CONECT      C39    4 N3   C40 H391 H392
CONECT      C40    4 C39  N4  H401 H402
CONECT      N4     3 C40  C33  C49
CONECT      C33    4 N4  H331 H332 H333
CONECT      C49    4 N4   C48 H491 H492
CONECT      C48    4 N3   C49 H481 H482
CONECT      O2     1 C8
CONECT      N1     3 C8   C9  HN11
CONECT      C9     4 N1   C10  C17  H91
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C11  C15 H161
CONECT      C17    3 C9   O3   N2
CONECT      O3     1 C17
CONECT      N2     3 C17  C18 HN21
CONECT      C18    4 N2   C19  C27 H181
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      C28    4 S1   C27 H281 H282
CONECT      S1     4 C28  N5   O4   O5
CONECT      N5     3 S1   O6  HN51
CONECT      O6     2 N5   C34
CONECT      C34    4 O6   C41 H341 H342
CONECT      C41    3 C34  C42  C46
CONECT      C42    3 C41  C43 H421
CONECT      C43    3 C42  C44 H431
CONECT      C44    3 C43  C45 H441
CONECT      C45    3 C44  C46 H451
CONECT      C46    3 C41  C45 H461
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C27    4 C18  C28 H271 H272
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     HN11    1 N1
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     HN21    1 N2
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     HN51    1 N5
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H441    1 C44
CONECT     H451    1 C45
CONECT     H461    1 C46
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    VS4             87
HETNAM     VS4 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AM
HETNAM   2 VS4 INO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE
FORMUL      VS4    C33 H43 N5 O5 S1

RESIDUE   VSC     79
CONECT      C1     4 C9   C2   H11  H12
CONECT      C9     4 C1   C32  N10  H91
CONECT      C32    4 C9   C33 H321 H322
CONECT      C33    4 C32  S34 H331 H332
CONECT      S34    4 C33  O37  O36  O35
CONECT      O37    1 S34
CONECT      O36    1 S34
CONECT      O35    2 S34  C36
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  N21  C14 H131
CONECT      N21    3 C13  C22  H21
CONECT      C22    3 N21  O24  O23
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C26  C30 H311
CONECT      O23    1 C22
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      C36    3 O35  C37  C41
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C36  C40 H411
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H91    1 C9
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT      H21    1 N21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
END   
HET    VSC             79
HETSYN     VSC WRR-204
HETNAM     VSC N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-PHENY
HETNAM   2 VSC L-PENTANE-1-SULFONIC ACID PHENYL ESTER
FORMUL      VSC    C34 H36 N2 O6 S1

RESIDUE   VSO     10
CONECT      O1     2 S2   HO1
CONECT      S2     4 O1   C3   O8   O9
CONECT      C3     3 S2   C4   H3
CONECT      C4     3 C3   H41  H42
CONECT      O8     1 S2
CONECT      O9     1 S2
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    VSO             10
HETNAM     VSO VINYLSULPHONIC ACID
FORMUL      VSO    C2 H4 O3 S1

RESIDUE   VTQ     82
CONECT      O3     2 C9   H3
CONECT      C9     4 O3   C14  C11  C15
CONECT      C14    4 C9  H141 H142 H143
CONECT      C11    4 C9   C10 H111 H112
CONECT      C10    4 C11  C3  H101 H102
CONECT      C3     3 C10  C2   C4
CONECT      C2     3 C3   C8   C7
CONECT      C8     4 C2  H8C1 H8C2 H8C3
CONECT      C4     3 C3   O1   C5
CONECT      O1     1 C4
CONECT      C5     3 C4   C12  C6
CONECT      C12    4 C5  H121 H122 H123
CONECT      C6     3 C5   C13  C7
CONECT      C13    4 C6  H131 H132 H133
CONECT      C7     3 C2   C6   O2
CONECT      O2     1 C7
CONECT      C15    4 C9   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C1   C24  H23
CONECT      C1     4 C23 H1C1 H1C2 H1C3
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      H3     1 O3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    VTQ             82
HETNAM     VTQ RRR-ALPHA-TOCOPHERYLQUINONE
FORMUL      VTQ    C29 H50 O3

RESIDUE    VX     16
CONECT      P1     4 O1   O2   C1   O3
CONECT      O1     1 P1
CONECT      O2     2 P1   C2
CONECT      C1     4 P1   H1   H2   H3
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      O3     2 P1   H3O
xxCONECT      H3O    1 O3
END   
HET    VX              16
HETNAM     VX  O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP
FORMUL      VX     C3 H9 O3 P1

RESIDUE   VX6     61
CONECT      N1     3 C2   C6   C7
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C8
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     3 N4   C9   N13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N11  N14
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  S23
CONECT      N13    2 C8   C12
CONECT      N14    3 C10  C15  H14
CONECT      C15    3 N14  C17  N20
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  N19  C21
CONECT      N19    2 C18  N20
CONECT      N20    3 C15  N19  H20
CONECT      C21    4 C18 H211 H212 H213
CONECT      S23    2 C12  C24
CONECT      C24    3 S23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  N30
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      N30    3 C27  C31  H30
CONECT      C31    3 N30  O32  C33
CONECT      O32    1 C31
CONECT      C33    4 C31  C34  C35  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C33  C34 H351 H352
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H9     1 C9
CONECT      H14    1 N14
CONECT      H17    1 C17
CONECT      H20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 N30
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    VX6             61
HETNAM     VX6 CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1
HETNAM   2 VX6 -YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSU
HETNAM   3 VX6 LFANYL]-PHENYL}-AMIDE
FORMUL      VX6    C23 H28 N8 O1 S1

RESIDUE   VXA      8
CONECT      P1     4 O1   O2   C1   HP1
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      C1     4 P1   H11  H12  H13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HP1    1 P1
END   
HET    VXA              8
HETNAM     VXA METHYLPHOSPHONIC ACID ESTER GROUP
FORMUL      VXA    C1 H4 O2 P1 1-

RESIDUE   VXR     43
CONECT      C1     3 C2   O5   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O5   C8
CONECT      O5     2 C1   C4
CONECT      C6     4 C1   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     3 C4   C9   H8
CONECT      C9     3 C8   S10  C13
CONECT      S10    2 C9   C11
CONECT      C11    3 S10  N12  N14
CONECT      N12    2 C11  C13
CONECT      C13    3 C9   N12  O28
CONECT      N14    3 C11  C15 HN14
CONECT      C15    4 N14  C16  C17  H15
CONECT      C16    3 C15  C22  C26
CONECT      C17    3 C15  N18  N21
CONECT      N18    3 C17  N19 HN18
CONECT      N19    2 N18  N20
CONECT      N20    2 N19  N21
CONECT      N21    2 C17  N20
CONECT      C22    3 C16  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  F
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C16  C25  H26
CONECT      F      1 C24
CONECT      O28    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    VXR             43
HETNAM     VXR (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPH
HETNAM   2 VXR ENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-
HETNAM   3 VXR ONE
FORMUL      VXR    C18 H15 F1 N6 O2 S1

RESIDUE   VXX     23
CONECT      C1     3 CO1  CO2  CC
CONECT      CO1    3 C1   CM1  HO1
CONECT      CO2    3 C1   CM2  HO2
CONECT      CM1    3 CO1  CZ   HM1
CONECT      CM2    3 CO2  OM   CZ
CONECT      OM     2 CM2  CV
CONECT      CZ     3 CM1  CM2  O3
CONECT      CC     3 C1   O1   O2
CONECT      CV     4 OM  HVC1 HVC2 HVC3
CONECT      O1     1 CC
CONECT      O2     2 CC   C9
CONECT      O3     2 CZ   H3
CONECT      C9     4 O2  H9C1 H9C2 H9C3
CONECT      HO1    1 CO1
CONECT      HO2    1 CO2
CONECT      HM1    1 CM1
CONECT     HVC1    1 CV
CONECT     HVC2    1 CV
CONECT     HVC3    1 CV
CONECT      H3     1 O3
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
END   
HET    VXX             23
HETNAM     VXX VANILLATE
FORMUL      VXX    C9 H10 O4

RESIDUE    W       1
END   
HET    W                1
HETNAM     W   TUNGSTEN ION
FORMUL      W      W1 6+

RESIDUE   W01     45
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   CM3  C4
CONECT      CM3    4 C3  HM31 HM32 HM33
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  O1B H3C1 H3C2
CONECT      O1B    2 C3C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  CM2  C3B
CONECT      CM2    4 C2B HM21 HM22 HM23
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CM6
CONECT      CM6    4 C6B HM61 HM62 HM63
CONECT      C2A    3 C4B  N1A  N3A
CONECT      N1A    2 C2A  N5A
CONECT      N3A    2 C2A  N4A
CONECT      N4A    3 N3A  CM4  N5A
CONECT      CM4    4 N4A HM41 HM42 HM43
CONECT      N5A    2 N1A  N4A
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    W01             45
HETSYN     W01 WIN61209
HETNAM     W01 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[
HETNAM   2 W01 2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL
FORMUL      W01    C17 H21 N5 O2

RESIDUE   W02     45
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   CM3  C4
CONECT      CM3    4 C3  HM33 HM32 HM31
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C2 H1C1
CONECT      C2C    4 C1C  C3C H2C2 H2C1
CONECT      C3C    4 C2C  O1B H3C2 H3C1
CONECT      O1B    2 C3C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  CM2  C3B
CONECT      CM2    4 C2B HM23 HM22 HM21
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  N2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CM6
CONECT      CM6    4 C6B HM63 HM62 HM61
CONECT      N2A    3 C4B  N1A  N3A
CONECT      N1A    2 N2A  N5A
CONECT      N3A    2 N2A  C4A
CONECT      C4A    3 N3A  CM4  N5A
CONECT      CM4    4 C4A HM43 HM42 HM41
CONECT      N5A    2 N1A  C4A
CONECT     HM33    1 CM3
CONECT     HM32    1 CM3
CONECT     HM31    1 CM3
CONECT      H4     1 C4
CONECT     H1C2    1 C1C
CONECT     H1C1    1 C1C
CONECT     H2C2    1 C2C
CONECT     H2C1    1 C2C
CONECT     H3C2    1 C3C
CONECT     H3C1    1 C3C
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     HM63    1 CM6
CONECT     HM62    1 CM6
CONECT     HM61    1 CM6
CONECT     HM43    1 CM4
CONECT     HM42    1 CM4
CONECT     HM41    1 CM4
END   
HET    W02             45
HETSYN     W02 WIN68934
HETNAM     W02 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[
HETNAM   2 W02 4-METHYL-2H-TETRAZOL-2-YL]-PHENOL
FORMUL      W02    C17 H21 N5 O2

RESIDUE   W03     46
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   CM3  C4
CONECT      CM3    4 C3  HM33 HM32 HM31
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C2 H1C1
CONECT      C2C    4 C1C  C3C H2C2 H2C1
CONECT      C3C    4 C2C  O1B H3C2 H3C1
CONECT      O1B    2 C3C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  CM2  C3B
CONECT      CM2    4 C2B HM23 HM22 HM21
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CM6
CONECT      CM6    4 C6B HM63 HM62 HM61
CONECT      C2A    3 C4B  C1A  N3A
CONECT      C1A    3 C2A  O5A  H1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  CM4  O5A
CONECT      CM4    4 C4A HM43 HM42 HM41
CONECT      O5A    2 C1A  C4A
CONECT     HM33    1 CM3
CONECT     HM32    1 CM3
CONECT     HM31    1 CM3
CONECT      H4     1 C4
CONECT     H1C2    1 C1C
CONECT     H1C1    1 C1C
CONECT     H2C2    1 C2C
CONECT     H2C1    1 C2C
CONECT     H3C2    1 C3C
CONECT     H3C1    1 C3C
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     HM63    1 CM6
CONECT     HM62    1 CM6
CONECT     HM61    1 CM6
CONECT      H1A    1 C1A
CONECT     HM43    1 CM4
CONECT     HM42    1 CM4
CONECT     HM41    1 CM4
END   
HET    W03             46
HETSYN     W03 WIN65099
HETNAM     W03 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[
HETNAM   2 W03 2-METHYL-4-ISOXAZOLYL]-PHENOL
FORMUL      W03    C19 H22 N2 O3

RESIDUE   W05     43
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  HS1
CONECT      O18    1 C13
CONECT      O19    2 C1   H19
CONECT      O20    1 C1
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 C30 H321 H322 H323
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 O19
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
xxCONECT      H43    1 O43
CONECT      HS1    1 S17
END   
HET    W05             43
HETNAM     W05 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE
FORMUL      W05    C12 H21 N3 O6 S1

RESIDUE   W11     45
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   CM3  C4
CONECT      CM3    4 C3  HM31 HM32 HM33
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  O1B H3C1 H3C2
CONECT      O1B    2 C3C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  CM2  C3B
CONECT      CM2    4 C2B HM21 HM22 HM23
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CM6
CONECT      CM6    4 C6B HM61 HM62 HM63
CONECT      C2A    3 C4B  N1A  N3A
CONECT      N1A    2 C2A  O1A
CONECT      N3A    2 C2A  C3A
CONECT      C3A    3 N3A  CM4  O1A
CONECT      CM4    4 C3A  F1   F2   F3
CONECT      O1A    2 N1A  C3A
CONECT      F1     1 CM4
CONECT      F2     1 CM4
CONECT      F3     1 CM4
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H41    1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
END   
HET    W11             45
HETSYN     W11 WIN63843
HETNAM     W11 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-
HETNAM   2 W11 PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE
FORMUL      W11    C18 H18 F3 N3 O3

RESIDUE   W2X     50
CONECT      O43    2 C31  H43
CONECT      C31    3 O43  O42  C30
CONECT      O42    1 C31
CONECT      C30    4 C31  O29  C32  H30
CONECT      O29    2 C30  C13
CONECT      C13    3 O29  O18  C12
CONECT      O18    1 C13
CONECT      C12    4 C13  C16  N11  H12
CONECT      C16    3 C12  S17  C25
CONECT      S17    2 C16  HS
CONECT      C25    3 C16 H251 H252
CONECT      N11    3 C12  C10  H11
CONECT      C10    3 N11  O15  C7
CONECT      O15    1 C10
CONECT      C7     4 C10  C4  H7C1 H7C2
CONECT      C4     4 C7   C3  H4C1 H4C2
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   N14  C1   H2
CONECT      N14    3 C2  H141 H142
CONECT      C1     3 C2   O20  O19
CONECT      O20    1 C1
CONECT      O19    2 C1   H19
CONECT      C32    4 C30  C37  C33  H32
CONECT      C37    4 C32  O31 H371 H372
CONECT      C33    4 C32 H331 H332 H333
CONECT      O31    2 C37  H31
CONECT      H43    1 O43
CONECT      H30    1 C30
CONECT      H12    1 C12
CONECT      HS     1 S17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H11    1 N11
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H2     1 C2
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H19    1 O19
CONECT      H32    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H31    1 O31
END   
HET    W2X             50
HETNAM     W2X N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2-METHYLPRO
HETNAM   2 W2X PYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]-6-OXO-L-LYS
HETNAM   3 W2X INE
FORMUL      W2X    C15 H24 N2 O8 S1

RESIDUE   W33     45
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  O1B H5C1 H5C2
CONECT      O1B    2 C5C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CL1
CONECT      CL1    1 C6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W33             45
HETSYN     W33 COMPOUND VII
HETNAM     W33 5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL
HETNAM   2 W33 )-3-METHYL ISOXAZOLE
FORMUL      W33    C18 H21 Cl1 N2 O3

RESIDUE   W35     45
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  O1B H5C1 H5C2
CONECT      O1B    2 C5C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W35             45
HETSYN     W35 WIN VI; WIN 52035
HETNAM     W35 5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL
HETNAM   2 W35  ISOXAZOLE
FORMUL      W35    C18 H22 N2 O3

RESIDUE   W37     58
CONECT      C3A    3 C2A H3A1 H3A2
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C1A    4 C2A  N1  H1A1 H1A2
CONECT      N1     3 C1A  C1B  C1E
CONECT      C1B    4 N1   C2B H1B1 H1B2
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    4 C3B  C5B H4B1 H4B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      C6B    4 C5B  O   H6B1 H6B2
CONECT      O      2 C6B  C6C
CONECT      C3C    3 C4C  N2C  H30
CONECT      C6C    3 O    C7C  C5C
CONECT      C4C    3 C3C  C4P  H40
CONECT      C7C    3 C6C  C8C  H7C
CONECT      C8C    3 C7C  C8P  H7P
CONECT      N2C    2 C3C  C1C
CONECT      C1C    3 N2C  C8P  C1D
CONECT      C8P    3 C8C  C1C  C4P
CONECT      C4P    3 C4C  C8P  C5C
CONECT      C5C    3 C6C  C4P  H5C
CONECT      C1D    3 C1C  C2D  C6D
CONECT      C2D    3 C1D  C3D  H6D
CONECT      C3D    3 C2D  C4D  H5D
CONECT      C4D    3 C3D  C5D BR29
CONECT      C5D    3 C4D  C6D  H3D
CONECT      C6D    3 C1D  C5D  H2D
CONECT     BR29    1 C4D
CONECT      C1E    4 N1  H1F1 H1F2 H1F3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H2A    1 C2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H30    1 C3C
CONECT      H40    1 C4C
CONECT      H7C    1 C7C
CONECT      H7P    1 C8C
CONECT      H5C    1 C5C
CONECT      H6D    1 C2D
CONECT      H5D    1 C3D
CONECT      H3D    1 C5D
CONECT      H2D    1 C6D
CONECT     H1F1    1 C1E
CONECT     H1F2    1 C1E
CONECT     H1F3    1 C1E
END   
HET    W37             58
HETNAM     W37 N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-M
HETNAM   2 W37 ETHYLPROP-2-EN-1-AMINE
FORMUL      W37    C25 H29 Br1 N2 O1

RESIDUE   W42     57
CONECT      O1D    2 C2D HOD1
CONECT      C2D    4 O1D  C3D H2D1 H2D2
CONECT      C3D    4 C2D  O4D H3D1 H3D2
CONECT      O4D    2 C3D  C5D
CONECT      C5D    4 O4D  O6D H5D1 H5D2
CONECT      O6D    2 C5D  C31
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 O6D  C3  H311 H312
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  O1B H5C1 H5C2
CONECT      O1B    2 C5C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  CL2
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CL1
CONECT      CL1    1 C6B
CONECT      CL2    1 C2B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     HOD1    1 O1D
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H5D1    1 C5D
CONECT     H5D2    1 C5D
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W42             57
HETSYN     W42 COMPOUND WIN VIII
HETNAM     W42 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PE
HETNAM   2 W42 NTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE
FORMUL      W42    C21 H26 Cl2 N2 O6

RESIDUE   W43     54
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  C6C H5C1 H5C2
CONECT      C6C    4 C5C  C7C H6C1 H6C2
CONECT      C7C    4 C6C  O1B H7C1 H7C2
CONECT      O1B    2 C7C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CL1
CONECT      CL1    1 C6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  CM1  C5A  H4A
CONECT      CM1    4 C4A HM11 HM12 HM13
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H4A    1 C4A
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W43             54
HETSYN     W43 COMPOUND II(R/S)
HETNAM     W43 5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)H
HETNAM   2 W43 EPTYL)-3-METHYL ISOXAZOLE
FORMUL      W43    C21 H27 Cl1 N2 O3

RESIDUE   W54     45
CONECT      C31    4 C3  H311 H312 H313
CONECT      C3     3 C31  C4   N2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O1   C1C
CONECT      O1     2 C5   N2
CONECT      N2     2 C3   O1
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  O1B H5C1 H5C2
CONECT      O1B    2 C5C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  CL1  C3B
CONECT      CL1    1 C2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CL2
CONECT      CL2    1 C6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W54             45
HETSYN     W54 WIN54954
HETNAM     W54 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PEN
HETNAM   2 W54 TYL)-3-METHYL ISOXAZOLE
FORMUL      W54    C18 H20 Cl2 N2 O3

RESIDUE   W56     48
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  O1B H5C1 H5C2
CONECT      O1B    2 C5C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  CM1  C5A  H4A
CONECT      CM1    4 C4A HM11 HM12 HM13
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H4A    1 C4A
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W56             48
HETSYN     W56 COMPOUND V(S)
HETNAM     W56 5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3-
HETNAM   2 W56 METHYL ISOXAZOLE
FORMUL      W56    C19 H24 N2 O3

RESIDUE   W59     57
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  C6C H5C1 H5C2
CONECT      C6C    4 C5C  C7C H6C1 H6C2
CONECT      C7C    4 C6C  O1B H7C1 H7C2
CONECT      O1B    2 C7C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  CM1  C5A  H4A
CONECT      CM1    4 C4A  CM2 HM11 HM12
CONECT      CM2    4 CM1 HM21 HM22 HM23
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H4A    1 C4A
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W59             57
HETSYN     W59 COMPOUND III(S)
HETNAM     W59 5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METH
HETNAM   2 W59 YL ISOXAZOLE
FORMUL      W59    C22 H30 N2 O3

RESIDUE   W71     51
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  C6C H5C1 H5C2
CONECT      C6C    4 C5C  C7C H6C1 H6C2
CONECT      C7C    4 C6C  O1B H7C1 H7C2
CONECT      O1B    2 C7C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W71             51
HETSYN     W71 COMPOUND IV
HETNAM     W71 5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHY
HETNAM   2 W71 L ISOXAZOLE
FORMUL      W71    C20 H26 N2 O3

RESIDUE   W72     42
CONECT      C1     4 O1   C2   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C7
CONECT      C5     4 C1   N4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10 HO10
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11 HO11
CONECT      C12    3 C11  O12  O13
CONECT      O12    2 C12 HO12
CONECT      O13    1 C12
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     HO11    1 O11
xxCONECT     HO12    1 O12
END   
HET    W72             42
HETNAM     W72 6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PY
HETNAM   2 W72 RROLIDIN-1-YL]-L-GULONIC ACID
FORMUL      W72    C11 H21 N1 O9

RESIDUE   W84     54
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  C6C H5C1 H5C2
CONECT      C6C    4 C5C  C7C H6C1 H6C2
CONECT      C7C    4 C6C  O1B H7C1 H7C2
CONECT      O1B    2 C7C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  CM1  C5A  H4A
CONECT      CM1    4 C4A HM11 HM12 HM13
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H4A    1 C4A
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W84             54
HETSYN     W84 WIN I(S); WIN 52084 (S)
HETNAM     W84 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-MET
HETNAM   2 W84 HYL ISOXAZOLE
FORMUL      W84    C21 H28 N2 O3

RESIDUE   W8R     54
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  C6C H5C1 H5C2
CONECT      C6C    4 C5C  C7C H6C1 H6C2
CONECT      C7C    4 C6C  O1B H7C1 H7C2
CONECT      O1B    2 C7C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  CM1  C5A  H4A
CONECT      CM1    4 C4A HM11 HM12 HM13
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H4A    1 C4A
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W8R             54
HETSYN     W8R COMPOUND I(R)
HETNAM     W8R 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-MET
HETNAM   2 W8R HYL ISOXAZOLE
FORMUL      W8R    C21 H28 N2 O3

RESIDUE   W91     39
CONECT      C3     3 C31  C4   N2
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O1   C1C
CONECT      O1     2 C5   N2
CONECT      N2     2 C3   O1
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  O1B H3C1 H3C2
CONECT      O1B    2 C3C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  CL2  C3B
CONECT      CL2    1 C2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CL1
CONECT      CL1    1 C6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W91             39
HETSYN     W91 WIN56291
HETNAM     W91 5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PR
HETNAM   2 W91 OPYL)-3-METHYL ISOXAZOLE
FORMUL      W91    C16 H16 Cl2 N2 O3

RESIDUE   WAC     59
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   C29
CONECT      C8     4 N7   C9   C10  H8
CONECT      C9     4 C4   C8   C13  H9
CONECT      C10    4 C8   N11  C16  H10
CONECT      N11    3 C10  C12  C19
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    3 C9   C12  O46
CONECT      C16    4 C10  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 N11  C18 H191 H192
CONECT      C29    4 N7   C30 H291 H292
CONECT      C30    4 C29  C33 H301 H302
CONECT      C33    4 C30  N36 H331 H332
CONECT      N36    3 C33  S39  H36
CONECT      S39    4 N36  C40  O44  O45
CONECT      C40    4 S39  C41  C42  H40
CONECT      C41    4 C40 H411 H412 H413
CONECT      C42    4 C40 H421 H422 H423
CONECT      O44    1 S39
CONECT      O45    1 S39
CONECT      O46    1 C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H36    1 N36
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    WAC             59
HETNAM     WAC N-{3-[(7AR,12AS,12BS)-7-OXO-1,3,4,6,7,7A,12A,12B-OCTAHY
HETNAM   2 WAC DROINDOLO[2,3-A]QUINOLIZIN-12(2H)-YL]PROPYL}PROPANE-2-S
HETNAM   3 WAC ULFONAMIDE
FORMUL      WAC    C21 H31 N3 O3 S1

RESIDUE   WAI     56
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   N34
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   C8   N12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  N12  N13
CONECT      N12    2 C7   C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17 CL24
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C17 H201 H202 H203
CONECT     CL24    1 C16
CONECT      N34    3 C3   C35  C39
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 C36  C38  C48
CONECT      C38    4 N37  C39 H381 H382
CONECT      C39    4 N34  C38 H391 H392
CONECT      C48    4 N37  C49 H481 H482
CONECT      C49    4 C48  N52 H491 H492
CONECT      N52    3 C49 H521 H522
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H13    1 N13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
END   
HET    WAI             56
HETNAM     WAI 4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3
HETNAM   2 WAI -CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE
FORMUL      WAI    C22 H26 Cl1 N7

RESIDUE   WAY     51
CONECT      C1     3 C2   C6   N20
CONECT      C2     3 C1   CF2  C10
CONECT      CF2    3 C2   CH   HF2
CONECT      CH     3 CF2  CF1  HH
CONECT      CF1    3 CH   C6   HF1
CONECT      C6     3 C1   CF1  CE
CONECT      C10    3 C2   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  O13  H14
CONECT      O13    2 N12  H15
CONECT      CE     4 C6   HE1  HE2  HE3
CONECT      N20    3 C1   S21  CD
CONECT      S21    4 N20  C35  O50  O51
CONECT      CD     4 N20  C27  HD1  HD2
CONECT      CK     3 CM   CI   HK
CONECT      CM     3 CK   N25  HL
CONECT      N25    2 CM   CJ
CONECT      CJ     3 N25  C27  HJ
CONECT      C27    3 CD   CJ   CI
CONECT      CI     3 CK   C27  HI
CONECT      C35    3 S21  CC1  CC2
CONECT      CC1    3 C35  CB1  HC1
CONECT      CB1    3 CC1  C38  HB1
CONECT      C38    3 CB1  CB2  O45
CONECT      CB2    3 C38  CC2  HB2
CONECT      CC2    3 C35  CB2  HC2
CONECT      O45    2 C38  CA
CONECT      CA     4 O45  HA1  HA2  HA3
CONECT      O50    1 S21
CONECT      O51    1 S21
CONECT      HF2    1 CF2
CONECT      HH     1 CH
CONECT      HF1    1 CF1
CONECT      H14    1 N12
CONECT      H15    1 O13
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HK     1 CK
CONECT      HL     1 CM
CONECT      HJ     1 CJ
CONECT      HI     1 CI
CONECT      HC1    1 CC1
CONECT      HB1    1 CB1
CONECT      HB2    1 CB2
CONECT      HC2    1 CC2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
END   
HET    WAY             51
HETSYN     WAY WAY-151693
HETNAM     WAY N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLME
HETNAM   2 WAY THYL-AMINO]-3-METHYL-BENZAMIDE
FORMUL      WAY    C21 H21 N3 O5 S1

RESIDUE   WBT     58
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N28
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C6   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    3 N10  C12  C27
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C26
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  H16
CONECT      N17    3 C16  C18  C26
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C14  N17  C27
CONECT      C27    3 C11  C26  H27
CONECT      N28    3 C4   C29  C33
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 N28  C32 H331 H332
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    WBT             58
HETNAM     WBT 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H
HETNAM   2 WBT -INDOL-6-YL]BENZAMIDE
FORMUL      WBT    C26 H25 F1 N4 O2

RESIDUE   WBU     14
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   N01
CONECT      C6     3 N1   C5   H6
CONECT      N01    3 C5  H011 H012
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT     H011    1 N01
CONECT     H012    1 N01
END   
HET    WBU             14
HETNAM     WBU 5-AMINO-1H-PYRIMIDINE-2,4-DIONE
FORMUL      WBU    C4 H5 N3 O2

RESIDUE   WCC      8
CONECT      NI     3 S1   S3   S4
CONECT      FE1    3 S2   S3   S4
CONECT      FE3    3 S1   S2   S4
CONECT      FE4    3 S1   S2   S3
CONECT      S1     3 NI   FE3  FE4
CONECT      S2     3 FE1  FE3  FE4
CONECT      S3     3 NI   FE1  FE4
CONECT      S4     3 NI   FE1  FE3
END   
HET    WCC              8
HETSYN     WCC C CLUSTER CUBANE
HETNAM     WCC FE(3)-NI(1)-S(4) CLUSTER
FORMUL      WCC    Fe3 Ni1 S4

RESIDUE   WIA     25
CONECT      C1     4 O1   C2   O5   H1
CONECT      CM     4 O1  HMC1 HMC2 HMC3
CONECT      O1     2 C1   CM
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   S1   H6
CONECT      S1     1 C6
CONECT      H1     1 C1
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    WIA             25
HETNAM     WIA METHYL(6S)-1-THIO-L-MANNO-HEXODIALDO-6,2-PYRANOSIDE
FORMUL      WIA    C7 H12 O5 S1

RESIDUE   WO2     82
CONECT      O1     2 W7   W8
CONECT      O2     2 W3   W4
CONECT      O3     2 W11  W12
CONECT      O4     2 W5   W6
CONECT      O5     2 W1   W2
CONECT      O6     2 W9   W10
CONECT      O7     2 W1   W5
CONECT      O8     2 W3   W11
CONECT      O9     2 W7   W9
CONECT      O10    2 W11  W16
CONECT      O11    2 W3   W16
CONECT      O12    2 W9   W18
CONECT      O13    2 W7   W18
CONECT      O14    2 W1   W9
CONECT      O15    2 W3   W7
CONECT      O16    2 W5   W11
CONECT      O17    2 W16  W17
CONECT      O18    2 W17  W18
CONECT      O19    2 W16  W18
CONECT      O20    1 W9
CONECT      O21    1 W1
CONECT      O22    1 W5
CONECT      O23    1 W11
CONECT      O24    1 W3
CONECT      O25    1 W7
CONECT      O26    1 W18
CONECT      O27    1 W17
CONECT      O28    2 W2   W6
CONECT      O29    2 W4   W12
CONECT      O30    2 W8   W10
CONECT      O31    2 W2   W14
CONECT      O32    2 W6   W14
CONECT      O33    2 W12  W13
CONECT      O34    2 W4   W13
CONECT      O35    2 W10  W15
CONECT      O36    2 W8   W15
CONECT      O37    2 W2   W10
CONECT      O38    2 W4   W8
CONECT      O39    2 W6   W12
CONECT      O40    2 W13  W14
CONECT      O41    2 W14  W15
CONECT      O42    2 W13  W15
CONECT      O43    1 W10
CONECT      O44    1 W2
CONECT      O45    1 W6
CONECT      O46    1 W12
CONECT      O47    1 W4
CONECT      O48    1 W8
CONECT      O49    1 W15
CONECT      O50    1 W14
CONECT      O51    1 W13
CONECT      O52    2 W1   W17
CONECT      O53    2 W5   W17
CONECT      O54    1 W16
CONECT      P1     4 OP1  OP2  OP3  OP4
CONECT      OP1    3 W5   W11  P1
CONECT      OP2    3 W3   W7   P1
CONECT      OP3    3 W1   W9   P1
CONECT      OP4    4 W16  W17  W18  P1
CONECT      P2     4 OP5  OP6  OP7  OP8
CONECT      OP5    3 W6   W12  P2
CONECT      OP6    3 W4   W8   P2
CONECT      OP7    3 W2   W10  P2
CONECT      OP8    4 W13  W14  W15  P2
END   
HET    WO2             82
HETNAM     WO2 OCTADECATUNGSTENYL DIPHOSPHATE
FORMUL      WO2    O62 P2 W18

RESIDUE   WO3     16
CONECT      O      3 WA   WB   WC
CONECT      O1A    1 WA
CONECT      O2A    1 WA
CONECT      O3A    2 WA   WB
CONECT      O4A    1 WA
CONECT      O1B    1 WB
CONECT      O2B    1 WB
CONECT      O3B    2 WB   WC
CONECT      O4B    1 WB
CONECT      O1C    1 WC
CONECT      O2C    1 WC
CONECT      O3C    2 WA   WC
CONECT      O4C    1 WC
END   
HET    WO3             16
HETNAM     WO3 TRI-TUNGSTEN(VI) OXIDE COMPLEX
FORMUL      WO3    O13 W3

RESIDUE   WO4      5
CONECT      W      4 O1   O2   O3   O4
CONECT      O1     1 W
CONECT      O2     1 W
CONECT      O3     1 W
CONECT      O4     1 W
END   
HET    WO4              5
HETNAM     WO4 TUNGSTATE(VI)ION
FORMUL      WO4    O4 W1 2-

RESIDUE   WO5     11
CONECT      O1     2 W    H1
CONECT      O2     2 W    H2
CONECT      O3     2 W    H3
CONECT      O4     2 W    H4
CONECT      O5     2 W    H5
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 O4
CONECT      H5     1 O5
END   
HET    WO5             11
HETNAM     WO5 TUNGSTATE(VI) ION
FORMUL      WO5    H5 O5 W1

RESIDUE   WR1     55
CONECT      O4     1 C15
CONECT      C15    3 O4   O5   N2
CONECT      O5     2 C15  C16
CONECT      C16    4 O5   C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N2     3 C15  C7   HN2
CONECT      C7     4 N2   C8   C6   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C6     3 C7   O3   N1
CONECT      O3     1 C6
CONECT      N1     3 C6   C4   HN1
CONECT      C4     4 N1   C5   C3   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C3     3 C4   O2   C2
CONECT      O2     1 C3
CONECT      C2     4 C3   C1  H21A H22A
CONECT      C1     4 C2   O1  H11A H12A
CONECT      O1     2 C1   HO1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      HO1    1 O1
END   
HET    WR1             55
HETNAM     WR1 NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL
HETNAM   2 WR1 -2-OXOBUTYL]-L-PHENYLALANINAMIDE
FORMUL      WR1    C22 H26 N2 O5

RESIDUE   WRA     42
CONECT      C1     4 N2   N6   CM1  CM2
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   NH1
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   NH2
CONECT      N6     3 C1   C5   O7
CONECT      O7     2 N6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  CL1
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  CL2
CONECT      C16    3 C15  C17  CL3
CONECT      C17    3 C12  C16  H17
CONECT      CM1    4 C1   H11  H12  H13
CONECT      CM2    4 C1   H21  H22  H23
CONECT      NH1    3 C3  HH11 HH12
CONECT      NH2    3 C5  HH21 HH22
CONECT      CL1    1 C13
CONECT      CL2    1 C15
CONECT      CL3    1 C16
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H11    1 CM1
CONECT      H12    1 CM1
CONECT      H13    1 CM1
CONECT      H21    1 CM2
CONECT      H22    1 CM2
CONECT      H23    1 CM2
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    WRA             42
HETSYN     WRA 4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOR
HETSYN   2 WRA OPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE
HETNAM     WRA 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-
HETNAM   2 WRA DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE
FORMUL      WRA    C14 H18 Cl3 N5 O2

RESIDUE   WRB     42
CONECT      C1     4 N2   N6   CM1  CM2
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   NH1
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   NH2
CONECT      N6     3 C1   C5   O7
CONECT      O7     2 N6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  C15
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C17 H141
CONECT      C15    3 C12  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C14  C16  BR
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C1  HM21 HM22 HM23
CONECT      NH1    3 C3  HN11 HN12
CONECT      NH2    3 C5  HN21 HN22
CONECT      BR     1 C17
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HN11    1 NH1
CONECT     HN12    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
END   
HET    WRB             42
HETSYN     WRB BROMO-WR99210
HETNAM     WRB 1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6-DIHYDR
HETNAM   2 WRB O-[1,3,5]TRIAZINE-2,4-DIAMINE
FORMUL      WRB    C14 H20 Br1 N5 O2

RESIDUE   WRR     41
CONECT      C1     3 C14  C15  C19
CONECT      C2     4 C3   C6   C13  HC2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5   O3   HC4
CONECT      C5     4 C4   HC1  HA2  HC3
CONECT      C6     3 C2   C7   C12
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C12 HC01
CONECT      C11    3 C13  O1   O2
CONECT      C12    3 C6   C10 HC21
CONECT      C13    3 C2   C11  C14
CONECT      C14    3 C1   C13  O4
CONECT      C15    3 C1   C16 HC51
CONECT      C16    3 C15  C17 HC61
CONECT      C17    3 C16  C18 HC71
CONECT      C18    3 C17  C19 HC81
CONECT      C19    3 C1   C18  O1
CONECT      O1     2 C11  C19
CONECT      O2     1 C11
CONECT      O3     2 C4   HO3
CONECT      O4     2 C14  HO4
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC4    1 C4
CONECT      HC1    1 C5
CONECT      HA2    1 C5
CONECT      HC3    1 C5
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     HC21    1 C12
CONECT     HC51    1 C15
CONECT     HC61    1 C16
CONECT     HC71    1 C17
CONECT     HC81    1 C18
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    WRR             41
HETSYN     WRR WARFARIN R-(+)
HETNAM     WRR 4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROME
HETNAM   2 WRR N-2-ONE
FORMUL      WRR    C19 H18 O4

RESIDUE   WRS     41
CONECT      C1     3 C14  C15  C19
CONECT      C2     4 C3   C6   C13  HC2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5   O3   HC4
CONECT      C5     4 C4   HC1  HA2  HC3
CONECT      C6     3 C2   C7   C12
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C12 HC01
CONECT      C11    3 C13  O1   O2
CONECT      C12    3 C6   C10 HC21
CONECT      C13    3 C2   C11  C14
CONECT      C14    3 C1   C13  O4
CONECT      C15    3 C1   C16 HC51
CONECT      C16    3 C15  C17 HC61
CONECT      C17    3 C16  C18 HC71
CONECT      C18    3 C17  C19 HC81
CONECT      C19    3 C1   C18  O1
CONECT      O1     2 C11  C19
CONECT      O2     1 C11
CONECT      O3     2 C4   HO3
CONECT      O4     2 C14  HO4
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC4    1 C4
CONECT      HC1    1 C5
CONECT      HA2    1 C5
CONECT      HC3    1 C5
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     HC21    1 C12
CONECT     HC51    1 C15
CONECT     HC61    1 C16
CONECT     HC71    1 C17
CONECT     HC81    1 C18
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    WRS             41
HETSYN     WRS WARFARIN S-(-)
HETNAM     WRS 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROME
HETNAM   2 WRS N-2-ONE
FORMUL      WRS    C19 H18 O4

RESIDUE   WSK     40
CONECT      C0     3 C1   C5   BR2
CONECT      N0     3 C3   C7   C12
CONECT      O0     2 C13  H13
CONECT      C1     3 C0   C2   H1
CONECT      N1     3 C14  C15  C16
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N0   C2   C4
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C0   C4   H3
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 N0   C6   C8
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  BR1
CONECT      C11    3 C6   C10  H6
CONECT      C12    4 N0   C13  H8   H9
CONECT      C13    4 O0   C12  C14  H10
CONECT      C14    4 N1   C13  H11  H12
CONECT      C15    4 N1   H17  H18  H19
CONECT      C16    4 N1   H14  H15  H16
CONECT      BR1    1 C10
CONECT      BR2    1 C0
CONECT      H13    1 O0
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
END   
HET    WSK             40
HETSYN     WSK (S)-WISKOSTATIN
HETNAM     WSK (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)
HETNAM   2 WSK PROPAN-2-OL
FORMUL      WSK    C17 H18 Br2 N2 O1

RESIDUE   WW7     43
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C11  HN1
CONECT      C4     3 C3   C10  H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 S1   C2   C9
CONECT      C9     3 C1   C10  C8
CONECT      C10    3 C4   C9   C5
CONECT      CL1    1 C5
CONECT      C5     3 C10  CL1  C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C14    4 C13  C15 H141 H142
CONECT      C13    4 C12  C14 H131 H132
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N2  H161 H162
CONECT      N2     3 C16 HN21 HN22
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    WW7             43
HETNAM     WW7 N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE
FORMUL      WW7    C16 H21 Cl1 N2 O2 S1

RESIDUE   WWF     61
CONECT      O1B    2 PB   H1B
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    2 PB   H2B
CONECT      O3B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5G
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5G    2 PA   C5B
CONECT      C5B    4 O5G  C5A H5B1 H5B2
CONECT      C5A    4 C5B  C5  H5A1 H5A2
CONECT      C5     3 C5A  C4   S1
CONECT      C4     3 C5   C4A  N3
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      S1     2 C5   C2
CONECT      C2     3 S1   C8   N3
CONECT      C8     4 C2   O9   C9   H8
CONECT      O9     2 C8   H9
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      N3     3 C4   C2   C35
CONECT      C35    4 N3   C5' H351 H352
CONECT      C5'    3 C35  C6'  C4'
CONECT      C6'    3 C5'  N1'  H6'
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4' H4'1 H4'2
xxCONECT      H1B    1 O1B
xxCONECT      H2B    1 O2B
xxCONECT      H1A    1 O1A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      H8     1 C8
CONECT      H9     1 O9
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H6'    1 C6'
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    WWF             61
HETNAM     WWF C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN
FORMUL      WWF    C17 H29 N4 O8 P2 S1 1+

RESIDUE   WY2     37
CONECT      S1     2 C2   C61
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   N4   C31
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   C7   C61
CONECT      C7     3 C6   O8   O8A
CONECT      O8     1 C7
CONECT      O8A    2 C7   H8A
CONECT      C61    4 S1   C6   C62  H61
CONECT      C62    3 C61  C66  N63
CONECT      C66    3 C62  N65  H66
CONECT      N65    3 C66  C64  C68
CONECT      C64    3 N65  N63  S66
CONECT      N63    2 C62  C64
CONECT      S66    2 C64  C67
CONECT      C67    3 S66  C68  C71
CONECT      C68    3 N65  C67  C69
CONECT      C69    4 C68  C70 H691 H692
CONECT      C70    4 C69  C71 H701 H702
CONECT      C71    4 C67  C70 H711 H712
CONECT      C31    3 C3   O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31  H33
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      H8A    1 O8A
CONECT      H61    1 C61
CONECT      H66    1 C66
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT     H711    1 C71
CONECT     H712    1 C71
xxCONECT      H33    1 O33
END   
HET    WY2             37
HETNAM     WY2 (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL
HETNAM   2 WY2 ]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID
FORMUL      WY2    C15 H13 N3 O4 S2

RESIDUE   WY4     34
CONECT      S1     2 C2   C61
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     3 C2   N4   C31
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   HC5
CONECT      C6     3 C5   C7   C61
CONECT      C7     3 C6   O8   HC7
CONECT      O8     1 C7
CONECT      C31    3 C3   O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31  HO1
CONECT      C61    4 S1   C6   C62  H61
CONECT      C62    3 C61  N63  C66
CONECT      N63    2 C62  C64
CONECT      C64    3 N63  N65  C67
CONECT      N65    3 C64  C66  C70
CONECT      C66    3 C62  N65  H66
CONECT      C67    4 C64  O68 H671 H672
CONECT      O68    2 C67  C69
CONECT      C69    4 O68  C70 H691 H692
CONECT      C70    4 N65  C69 H701 H702
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC5    1 C5
CONECT      HC7    1 C7
CONECT      H61    1 C61
CONECT      H66    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
xxCONECT      HO1    1 O33
END   
HET    WY4             34
HETNAM     WY4 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FOR
HETNAM   2 WY4 MYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID
FORMUL      WY4    C13 H13 N3 O4 S1

RESIDUE    X      74
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C8   C5   C8A
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1     3 O1   C2A  C12
CONECT      O1     1 C1
CONECT      C2A    4 C1   C3  H2A1 H2A2
CONECT      C3     4 C2A  C3A  H31  H32
CONECT      C3A    3 C3   C4A  C12
CONECT      C4A    3 C3A  C4B  C10
CONECT      C4B    3 C4A  O4   C5B
CONECT      O4     2 C4B  CM
CONECT      CM     4 O4   HM1  HM2  HM3
CONECT      C5B    3 C4B  C5M  H5B
CONECT      C5M    3 C5B  O6A  C9B
CONECT      O6A    2 C5M  C6A
CONECT      C6A    4 O6A  O7   C9A  H6A
CONECT      O7     2 C6A  C8A
CONECT      C8A    4 N7   O7   C9   H8A
CONECT      C9     4 C8A  O9   C9A  H9
CONECT      O9     2 C9   HO9
CONECT      C9A    4 C6A  C9   C9B  H9A
CONECT      C9B    3 C5M  C9A  C10
CONECT      C10    3 C4A  C9B  O10
CONECT      O10    2 C10  C11
CONECT      C11    3 O10  O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C1   C3A  C11
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H5B    1 C5B
CONECT      H6A    1 C6A
CONECT      H8A    1 C8A
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H9A    1 C9A
END   
HET    X               74
HETNAM     X   2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOX
HETNAM   2 X   IN)GUANOSINE MONOPHOSPHATE
FORMUL      X      C27 H27 N5 O14 P1 1+

RESIDUE   X04     28
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      OP4    2 P    C5A
CONECT      C5A    4 OP4  C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N2   N1
CONECT      N2     3 C6  HN21 HN22
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    3 C4   O1   H4A
CONECT      O1     1 C4A
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
END   
HET    X04             28
HETSYN     X04 6-AMINO-PYRIDOXAL-5'-PHOSPHATE
HETNAM     X04 (2-AMINO-4-FORMYL-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL
HETNAM   2 X04  DIHYDROGEN PHOSPHATE
FORMUL      X04    C8 H11 N2 O6 P1

RESIDUE   X1P     25
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   P
CONECT      P      4 O1   O1P  O2P  O3P
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    X1P             25
HETNAM     X1P 1-O-PHOSPHONO-ALPHA-D-XYLOPYRANOSE
FORMUL      X1P    C5 H11 O8 P1

RESIDUE   X2F     19
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      F2     1 C2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    X2F             19
HETNAM     X2F 2-DEOXY-2-FLUORO XYLOPYRANOSE
FORMUL      X2F    C5 H9 F1 O4

RESIDUE   X41     98
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    3 C11  C13  H21
CONECT      C13    3 C12  C14  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    4 C14  C16  H25  H26
CONECT      C16    4 C15  C17  H27  H28
CONECT      C17    4 C16  H29  H30  H31
CONECT      O7     2 C2   C18
CONECT      C18    3 O7   O8   C19
CONECT      O8     1 C18
CONECT      C19    4 C18  C20  H32  H33
CONECT      C20    4 C19  C21  H34  H35
CONECT      C21    4 C20  C22  H36  H37
CONECT      C22    4 C21  C23  H38  H39
CONECT      C23    4 C22  C24  H40  H41
CONECT      C24    4 C23  C25  H42  H43
CONECT      C25    4 C24  C26  H44  H45
CONECT      C26    4 C25  C27  H46  H47
CONECT      C27    4 C26  C28  H48  H49
CONECT      C28    4 C27  C29  H50  H51
CONECT      C29    4 C28  C30  H52  H53
CONECT      C30    4 C29  C31  H54  H55
CONECT      C31    4 C30  H56  H57  H58
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C19
CONECT      H33    1 C19
CONECT      H34    1 C20
CONECT      H35    1 C20
CONECT      H36    1 C21
CONECT      H37    1 C21
CONECT      H38    1 C22
CONECT      H39    1 C22
CONECT      H40    1 C23
CONECT      H41    1 C23
CONECT      H42    1 C24
CONECT      H43    1 C24
CONECT      H44    1 C25
CONECT      H45    1 C25
CONECT      H46    1 C26
CONECT      H47    1 C26
CONECT      H48    1 C27
CONECT      H49    1 C27
CONECT      H50    1 C28
CONECT      H51    1 C28
CONECT      H52    1 C29
CONECT      H53    1 C29
CONECT      H54    1 C30
CONECT      H55    1 C30
CONECT      H56    1 C31
CONECT      H57    1 C31
CONECT      H58    1 C31
END   
HET    X41             98
HETNAM     X41 1-MYRISTOYL-2-MYRISTOLEOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      X41    C31 H58 O8 P1 1-

RESIDUE   X4A     25
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4A  O4'  C3'
CONECT      O4A    2 C4'  H4A
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  O1A  C2'  H1'
CONECT      O1A    2 C1'  H1A
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4A    1 O4A
CONECT      H1'    1 C1'
CONECT      H1A    1 O1A
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HO3'    1 O3'
END   
HET    X4A             25
HETNAM     X4A [(2R,3S,5S)-2,3,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL
HETNAM   2 X4A  DIHYDROGEN PHOSPHATE
FORMUL      X4A    C5 H11 O8 P1

RESIDUE   X7O     22
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N1   HC2
CONECT      C3     4 C2   C4   C6   HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   N1   N2   HC5
CONECT      C6     4 C3  HC61 HC62 HC63
CONECT      O1     1 C1
CONECT      N1     3 C2   C5   HN1
CONECT      N2     3 C5  HN21 HN22
CONECT      O2     2 C1   HO2
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO2    1 O2
END   
HET    X7O             22
HETNAM     X7O 5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID
FORMUL      X7O    C6 H12 N2 O2

RESIDUE   X81    122
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H54  H21
CONECT      C13    4 C12  C14  H56  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    4 C14  C16  H25  H26
CONECT      C16    4 C15  C17  H27  H28
CONECT      C17    4 C16  C18  H29  H30
CONECT      C18    4 C17  C19  H31  H32
CONECT      C19    4 C18  C20  H33  H34
CONECT      C20    4 C19  C21  H35  H36
CONECT      C21    4 C20  H37  H38  H39
CONECT      O7     2 C2   C22
CONECT      C22    3 O7   O8   C23
CONECT      O8     1 C22
CONECT      C23    4 C22  C24  H40  H41
CONECT      C24    4 C23  C25  H42  H43
CONECT      C25    4 C24  C26  H44  H45
CONECT      C26    4 C25  C27  H46  H47
CONECT      C27    4 C26  C28  H48  H49
CONECT      C28    4 C27  C29  H50  H51
CONECT      C29    4 C28  C30  H52  H53
CONECT      C30    3 C29  C31  H55
CONECT      C31    3 C30  C32  H57
CONECT      C32    4 C31  C33  H58  H59
CONECT      C33    4 C32  C34  H60  H61
CONECT      C34    4 C33  C35  H62  H63
CONECT      C35    4 C34  C36  H64  H65
CONECT      C36    4 C35  C37  H66  H67
CONECT      C37    4 C36  C38  H68  H69
CONECT      C38    4 C37  C39  H70  H71
CONECT      C39    4 C38  H72  H73  H74
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H54    1 C12
CONECT      H21    1 C12
CONECT      H56    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C21
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C23
CONECT      H41    1 C23
CONECT      H42    1 C24
CONECT      H43    1 C24
CONECT      H44    1 C25
CONECT      H45    1 C25
CONECT      H46    1 C26
CONECT      H47    1 C26
CONECT      H48    1 C27
CONECT      H49    1 C27
CONECT      H50    1 C28
CONECT      H51    1 C28
CONECT      H52    1 C29
CONECT      H53    1 C29
CONECT      H55    1 C30
CONECT      H57    1 C31
CONECT      H58    1 C32
CONECT      H59    1 C32
CONECT      H60    1 C33
CONECT      H61    1 C33
CONECT      H62    1 C34
CONECT      H63    1 C34
CONECT      H64    1 C35
CONECT      H65    1 C35
CONECT      H66    1 C36
CONECT      H67    1 C36
CONECT      H68    1 C37
CONECT      H69    1 C37
CONECT      H70    1 C38
CONECT      H71    1 C38
CONECT      H72    1 C39
CONECT      H73    1 C39
CONECT      H74    1 C39
END   
HET    X81            122
HETNAM     X81 1-STEAROYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      X81    C39 H74 O8 P1 1-

RESIDUE   X9Q     37
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CG2    3 CD1  CD2  CB2
CONECT      CB2    4 CG2  CA2 HB21 HB22
CONECT      CA2    3 CB2  C2   N2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N2     2 CA2  C1
CONECT      C1     4 N2   CA1  N3   H1
CONECT      CA1    4 C1   CB1  N1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      N1     3 CA1 HN11 HN12
CONECT      N3     3 C2   C1   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     2 C3   HO3
CONECT      OXT    1 C3
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H1     1 C1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O3
END   
HET    X9Q             37
HETSYN     X9Q CHROMOPHORE (ALA, PHE, GLY)
HETNAM     X9Q {(2S)-2-[(1S)-1-AMINOETHYL]-4-BENZYL-5-OXO-2,5-DIHYDRO-
HETNAM   2 X9Q 1H-IMIDAZOL-1-YL}ACETIC ACID
FORMUL      X9Q    C14 H17 N3 O3

RESIDUE   XAA     20
CONECT      C5     3 N1   C4   HC5
CONECT      N1     2 C5   C2
CONECT      C4     3 C5   S3   HC4
CONECT      C2     3 N1   S3   C6
CONECT      S3     2 C4   C2
CONECT      C6     4 C2   N7   C8   HC6
CONECT      N7     3 C6  HN71 HN72
CONECT      C8     4 C6   C9   O10  HC8
CONECT      C9     4 C8   HC1  HC2  HC3
CONECT      O10    2 C8   H10
CONECT      HC5    1 C5
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HC8    1 C8
CONECT      HC1    1 C9
CONECT      HC2    1 C9
CONECT      HC3    1 C9
CONECT      H10    1 O10
END   
HET    XAA             20
HETNAM     XAA (1S,2S)-1-AMINO-1-(1,3-THIAZOL-2-YL)PROPAN-2-OL
FORMUL      XAA    C6 H10 N2 O1 S1

RESIDUE   XAD     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O6'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O6'    2 P    C6'
CONECT      C6'    4 O6'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  C4'  O5'  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' H4T'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  O5'  N9   H1'
CONECT      O5'    2 C5'  C1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C4   C2
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT     H4T'    1 O4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    XAD             39
HETSYN     XAD 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL ADENINE
HETNAM     XAD 9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOS
HETNAM   2 XAD YL)-9H-PURIN-6-AMINE
FORMUL      XAD    C11 H16 N5 O6 P1

RESIDUE   XAE     42
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P   HO1P
CONECT      OP2    1 P
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      O5'    2 P    C5'
CONECT      N9     3 C1'  C8   C10
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C11
CONECT      C5     3 C4   C6   CP
CONECT      C4     3 C5   N3   CD
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C4   C2
CONECT      C10    3 N9   C11  CD
CONECT      C11    3 N7   C10  CP
CONECT      CP     3 C5   C11  HP
CONECT      CD     3 C4   C10  HD
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HO3P
xxCONECT     HO1P    1 OP1
xxCONECT     HO3P    1 OP3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      HP     1 CP
CONECT      HD     1 CD
CONECT     HO3'    1 O3'
END   
HET    XAE             42
HETNAM     XAE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 XAE -3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE
FORMUL      XAE    C14 H16 N5 O6 P1

RESIDUE   XAL     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C6'    3 C4'  C7'  H6'
CONECT      C7'    3 C6'  C1'  H7'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C7'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 N7   C6   C4
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
xxCONECT     HOP3    1 OP3
END   
HET    XAL             39
HETNAM     XAL [(1S,4R,6R)-6-HYDROXY-4-(ADENIN-9-YL)CYCLOHEX-2-EN-1-YL
HETNAM   2 XAL ]METHYL DIHYDROGEN PHOSPHATE
FORMUL      XAL    C12 H16 N5 O5 P1

RESIDUE   XAN     15
CONECT      N9     3 C4   C8   HN9
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      HN9    1 N9
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      H8     1 C8
END   
HET    XAN             15
HETNAM     XAN XANTHINE
FORMUL      XAN    C5 H4 N4 O2

RESIDUE   XAO     46
CONECT      C1     4 N    C2   C7'  H1
CONECT      N      3 C1   HN1  HN2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C7'    4 C1   C1' H7'1 H7'2
CONECT      C1'    4 C7'  C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C5'    4 C6'  C4' H5'1 H5'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      H1     1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    XAO             46
HETNAM     XAO CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE
FORMUL      XAO    C14 H29 N1 O2

RESIDUE   XAP     16
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O1   H31  H32
CONECT      O1     2 C3   N2
CONECT      N2     3 O1  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    XAP             16
HETNAM     XAP 3-AMINOOXY-1-AMINOPROPANE
FORMUL      XAP    C3 H10 N2 O1

RESIDUE   XAT    100
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C18  O4
CONECT      C6     4 C1   C5   C7   O4
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C35  H15
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O3     2 C3   HO3
CONECT      O4     2 C5   C6
CONECT      C21    4 C22  C26  C36  C37
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C38  O24
CONECT      C26    4 C21  C25  C27  O24
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C39
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C40
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C15  C34  H35
CONECT      C36    4 C21 H361 H362 H363
CONECT      C37    4 C21 H371 H372 H373
CONECT      C38    4 C25 H381 H382 H383
CONECT      C39    4 C29 H391 H392 H393
CONECT      C40    4 C33 H401 H402 H403
CONECT      O23    2 C23  H1
CONECT      O24    2 C25  C26
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO3    1 O3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H1     1 O23
END   
HET    XAT            100
HETSYN     XAT VIOLAXANTHIN
HETNAM     XAT (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TET
HETNAM   2 XAT RAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
FORMUL      XAT    C40 H56 O4

RESIDUE   XBB     17
CONECT      C2     3 N1   C3   HC2
CONECT      N1     2 C2   C6
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C6     4 N1   C5  HC61 HC62
CONECT      C5     4 C6   C4   N7   HC5
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      N7     3 C5  HN71 HN72
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC5    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    XBB             17
HETNAM     XBB (3S)-2,3,4,5-TETRAHYDROPYRIDIN-3-AMINE
FORMUL      XBB    C5 H10 N2

RESIDUE   XBP     30
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   P1
CONECT      O2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P2
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      P2     4 O5   O4P  O5P  O6P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    XBP             30
HETNAM     XBP XYLULOSE-1,5-BISPHOSPHATE
FORMUL      XBP    C5 H12 O11 P2

RESIDUE   XC2     62
CONECT      S6     2 C5   C6
CONECT      C5     4 S6   C11 H5C1 H5C2
CONECT      C11    4 C5   N10  C23  H11
CONECT      N10    3 C11  C6   C10
CONECT      C6     3 S6   N10  C7
CONECT      C7     3 C6   C8   C22
CONECT      C8     3 C7   C9   C24
CONECT      C9     3 C8   C10  C26
CONECT      C10    3 N10  C9   O25
CONECT      O25    1 C10
CONECT      C26    4 C9   N5  H261 H262
CONECT      N5     3 C26  C1   C4
CONECT      C1     4 N5   C2  H1C1 H1C2
CONECT      C2     4 C1   O3  H2C1 H2C2
CONECT      O3     2 C2   C34
CONECT      C34    4 O3   C4  H341 H342
CONECT      C4     4 N5   C34 H4C1 H4C2
CONECT      C24    4 C8   C15 H241 H242
CONECT      C15    3 C24  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C21  C16
CONECT      C21    3 C17  C27  H21
CONECT      C27    3 C21  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C16  H29
CONECT      C16    3 C15  C17  C29
CONECT      C22    4 C7   C31  C30  H22
CONECT      C31    4 C22  C30 H311 H312
CONECT      C30    4 C22  C31 H301 H302
CONECT      C23    3 C11  O33  O32
CONECT      O33    2 C23  H33
CONECT      O32    1 C23
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H11    1 C11
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
xxCONECT      H33    1 O33
END   
HET    XC2             62
HETNAM     XC2 (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTH
HETNAM   2 XC2 YLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRI
HETNAM   3 XC2 DINE-3-CARBOXYLIC ACID
FORMUL      XC2    C27 H28 N2 O4 S1

RESIDUE   XCC      9
CONECT      FE1    3 S2   S4   S3
CONECT      FE2    1 S3
CONECT      FE3    3 S1   S2   S4
CONECT      FE4    3 S1   S2   S3
CONECT      S1     3 FE3  FE4  NI
CONECT      S2     3 FE1  FE3  FE4
CONECT      S4     2 FE1  FE3
CONECT      S3     3 FE1  FE2  FE4
CONECT      NI     1 S1
END   
HET    XCC              9
HETSYN     XCC C CLUSTER
HETNAM     XCC FE(4)-NI(1)-S(4) CLUSTER
FORMUL      XCC    Fe4 Ni1 S4

RESIDUE   XCL     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C6'    3 C4'  C7'  H6'
CONECT      C7'    3 C6'  C1'  H7'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C7'  C2'  N1   H1'
CONECT      C6     3 C5   N1   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4  HN41 HN42
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C1'  C6   C2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
xxCONECT     HOP3    1 OP3
END   
HET    XCL             37
HETNAM     XCL [(1S,4R,6R)-6-HYDROXY-4-(CYTOSIN-9-YL)CYCLOHEX-2-EN-1-Y
HETNAM   2 XCL L]METHYL DIHYDROGEN PHOSPHATE
FORMUL      XCL    C11 H16 N3 O6 P1

RESIDUE   XCS     43
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    1 P
CONECT      C6     3 C5   ND   C8
CONECT      C2     3 O2   N3   ND
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C6   C4   CP
CONECT      OP1    2 P   HO1P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C8   C2'  H1'
CONECT      ND     3 C6   C2   HND
CONECT      CP     3 C5   C7   HP
CONECT      CD     3 C8   C7   HD
CONECT      C8     3 C6   C1'  CD
CONECT      C7     3 CP   CD   C7A
CONECT      C7A    4 C7  H7A1 H7A2 H7A3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HO3P
xxCONECT     HO3P    1 OP3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
xxCONECT     HO1P    1 OP1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HND    1 ND
CONECT      HP     1 CP
CONECT      HD     1 CD
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    XCS             43
HETNAM     XCS (1R)-1-(4-AMINO-6-METHYL-2-OXO-1,2-DIHYDROQUINAZOLIN-8-
HETNAM   2 XCS YL)-1,4-ANHYDRO-2-DEOXY-5-O-PHOSPHONO-D-ERYTHRO-PENTITO
HETNAM   3 XCS L
FORMUL      XCS    C14 H18 N3 O7 P1

RESIDUE   XCT     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O6'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O6'    2 P    C6'
CONECT      C6'    4 O6'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  O5'  C4'  H5'
CONECT      O5'    2 C5'  C1'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  H4T
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O5'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C2   C4
CONECT      N4     3 C4  HN41 HN42
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H4T    1 O4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    XCT             37
HETSYN     XCT 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL CYTOSINE
HETNAM     XCT 4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEX
HETNAM   2 XCT OPYRANOSYL)PYRIMIDIN-2(1H)-ONE
FORMUL      XCT    C10 H16 N3 O7 P1

RESIDUE   XCY     52
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   CH   HN4
CONECT      C5     3 C6   C4   H5
CONECT      NZ     3 CB  HNZ1 HNZ2
CONECT      CB     4 NZ   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CH
CONECT      CH     4 N4   CZ   HH1  HH2
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    XCY             52
HETNAM     XCY {5-[4-{[4-(AMINOMETHYL)BENZYL]AMINO}-2-OXOPYRIMIDIN-1(2
HETNAM   2 XCY H)- YL]-3-HYDROXYTETRAHYDROFURAN-2-YL}METHYL DIHYDROGEN
HETNAM   3 XCY  PHOSPHATE
FORMUL      XCY    C17 H23 N4 O7 P1

RESIDUE   XDL     17
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   C3   O2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 N1   C5  H6C1 H6C2
CONECT      O2     1 C2
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    XDL             17
HETSYN     XDL (3S)-3-HYDROXYPIPERIDIN-2-ONE
HETNAM     XDL XYLOSE-DERIVED ISOFAGOMINE LACTAM
FORMUL      XDL    C5 H9 N1 O2

RESIDUE   XDN     20
CONECT      C1     4 C2   N5   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   H51  H52
CONECT      N5     3 C1   C5   HN5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN5    1 N5
END   
HET    XDN             20
HETSYN     XDN XYLOSE-DERIVED 1-DEOXY-NOJIRIMYCIN
HETNAM     XDN PIPERIDINE-3,4,5-TRIOL
FORMUL      XDN    C5 H11 N1 O3

RESIDUE   XDP     33
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O21  O22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   P1
CONECT      O21    2 C2  HO21
CONECT      O22    2 C2  HO22
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P2
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      P2     4 O5   O4P  O5P  O6P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    XDP             33
HETNAM     XDP D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE
FORMUL      XDP    C5 H14 O12 P2

RESIDUE    XE      1
END   
HET    XE               1
HETNAM     XE  XENON
FORMUL      XE     Xe1

RESIDUE   XE4     63
CONECT      C1     4 C2   C6  H11A  H12
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C11  C15
CONECT      C10    3 C5  H101 H102
CONECT      O1     2 C2   HO1
CONECT      O2     2 C4   HO2
CONECT      C11    4 C9   C12  C16  H11
CONECT      C12    4 C11  C13  C18  C26
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C9   C14 H151 H152
CONECT      C16    4 C11  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C12  C17  C19  H18
CONECT      C19    2 C18  C20
CONECT      C20    2 C19  C21
CONECT      C21    2 C20  C22
CONECT      C22    2 C21  C23
CONECT      C23    4 C22  C24  O3   C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      O3     2 C23  HO3
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    4 C12 H261 H262 H263
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HO3    1 O3
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    XE4             63
HETSYN     XE4 21-NOR-CALCITRIOL-20(22),23-DIYNE
HETNAM     XE4 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-
HETNAM   2 XE4 OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METH
HETNAM   3 XE4 YL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z)
FORMUL      XE4    C26 H34 O3

RESIDUE   XED     46
CONECT      C1     4 C2   N3  H1C1 H1C2
CONECT      C2     4 C1   N4  H2C1 H2C2
CONECT      N3     3 C1   C5   C8
CONECT      N4     3 C2   C6   C7
CONECT      C5     4 N3   C6  H5C1 H5C2
CONECT      C6     4 N4   C5  H6C1 H6C2
CONECT      C7     4 N4  H7C1 H7C2 H7C3
CONECT      C8     3 N3   C9   C10
CONECT      C9     3 C8   C12  O15
CONECT      C10    3 C8   F11  C13
CONECT      F11    1 C10
CONECT      C12    3 C9   C14  N16
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C12  C13  C22
CONECT      O15    2 C9   C19
CONECT      N16    3 C12  C17  C18
CONECT      C17    3 N16  C21  H17
CONECT      C18    4 N16  C19  C20  H18
CONECT      C19    4 O15  C18 H191 H192
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C17  C22  C24
CONECT      C22    3 C14  C21  O26
CONECT      O23    1 C24
CONECT      C24    3 C21  O23  O25
CONECT      O25    2 C24  H25
CONECT      O26    1 C22
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
xxCONECT      H25    1 O25
END   
HET    XED             46
HETNAM     XED DEXTROFLOXACINE
FORMUL      XED    C18 H20 F1 N3 O4

RESIDUE   XGA     43
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P   HO1P
CONECT      OP2    1 P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C10
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C11
CONECT      C4     3 C5   N3   CD
CONECT      C5     3 C4   C6   CP
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      C10    3 N9   C11  CD
CONECT      C11    3 N7   C10  CP
CONECT      CP     3 C5   C11  HP
CONECT      CD     3 C4   C10  HD
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HO3P
xxCONECT     HO1P    1 OP1
xxCONECT     HO3P    1 OP3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      HP     1 CP
CONECT      HD     1 CD
CONECT     HO3'    1 O3'
END   
HET    XGA             43
HETNAM     XGA 6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFU
HETNAM   2 XGA RANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
FORMUL      XGA    C14 H16 N5 O7 P1

RESIDUE   XGL     40
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C6'    3 C4'  C7'  H6'
CONECT      C7'    3 C6'  C1'  H7'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C7'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 O6   C5   N1
CONECT      O6     1 C6
CONECT      C5     3 N7   C6   C4
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C6   C2   HN1
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
xxCONECT     HOP3    1 OP3
END   
HET    XGL             40
HETNAM     XGL [(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-YL)CYCLOHEX-2-EN-1-YL
HETNAM   2 XGL ]METHYL DIHYDROGEN PHOSPHATE
FORMUL      XGL    C12 H16 N5 O6 P1

RESIDUE   XGU     40
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O6'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O6'    2 P    C6'
CONECT      C6'    4 O6'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  O5'  C4'  H5'
CONECT      O5'    2 C5'  C1'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' H4T'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O5'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 N7   C4   C6
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT     H4T'    1 O4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
END   
HET    XGU             40
HETSYN     XGU 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL GUANINE
HETNAM     XGU 2-AMINO-9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEX
HETNAM   2 XGU OPYRANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE
FORMUL      XGU    C11 H16 N5 O7 P1

RESIDUE   XIF     19
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    XIF             19
HETSYN     XIF XYLOSE-DERIVED ISOFAGOMINE
HETNAM     XIF PIPERIDINE-3,4-DIOL
FORMUL      XIF    C5 H11 N1 O2

RESIDUE   XIH     52
CONECT      C5     3 C6   C3   N16
CONECT      C6     3 C5   N7   N26
CONECT      C8     3 N7   N9   N16
CONECT      C10    4 N9   C11 H101 H102
CONECT      C13    4 C15  C12  N14  H13
CONECT      C15    4 C13  N9  H151 H152
CONECT      C17    4 N16  C18 H171 H172
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    2 C23  N25
CONECT      C28    3 N    N26  O29
CONECT      C      4 N    H1   H2   H3
CONECT      N      3 C28  C    C3
CONECT      C3     3 C5   N    O
CONECT      O      1 C3
CONECT      N7     2 C6   C8
CONECT      N9     3 C8   C10  C15
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C13  C11 H121 H122
CONECT      N14    3 C13 H141 H142
CONECT      N16    3 C5   C8   C17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C20  C18  H19
CONECT      C23    3 C22  C24  C18
CONECT      N25    1 C24
CONECT      N26    3 C6   C28  C27
CONECT      C27    4 N26 H271 H272 H273
CONECT      O29    1 C28
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H19    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    XIH             52
HETNAM     XIH 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIO
HETNAM   2 XIH XO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE
FORMUL      XIH    C20 H23 N7 O2

RESIDUE   XIL     35
CONECT      C1     4 C2   O5   O4'  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C1   C5
CONECT      N1'    3 C2'  C6'  HN'
CONECT      C2'    3 N1'  C3'  O2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O2'    1 C2'
CONECT      O3'    2 C3'  HO'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1   C4'
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 N1'  C5' H6'1 H6'2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN'    1 N1'
CONECT      H3'    1 C3'
CONECT      HO'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
END   
HET    XIL             35
HETNAM     XIL 3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)
HETNAM   2 XIL -PIPERIDIN-2-ONE
FORMUL      XIL    C10 H17 N1 O7

RESIDUE   XIM     22
CONECT      C1     3 C2   N1   N21
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     3 C1   C5   C17
CONECT      C17    3 N1   C18  H17
CONECT      C18    3 C17  N21  H18
CONECT      N21    2 C1   C18
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    XIM             22
HETSYN     XIM XYLOSE-DERIVED IMIDAZOLE
HETNAM     XIM 5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
FORMUL      XIM    C7 H10 N2 O3

RESIDUE   XK2     84
CONECT      C1     3 O1   N2   N7
CONECT      O1     1 C1
CONECT      N2     3 C1   C2   C3
CONECT      C2     4 N2   C20 H21A H22A
CONECT      C3     4 N2   C4   C31  H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   N7   C61  H6
CONECT      N7     3 C1   C6   C7
CONECT      C7     4 N7   C70 H71A  H72
CONECT      C20    3 C2   C21  C29
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  C29
CONECT      C29    3 C20  C28  H29
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C79
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  C73  C77
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C74  C76  H75
CONECT      C76    3 C75  C77  H76
CONECT      C77    3 C72  C76  C78
CONECT      C78    3 C77  C79  H78
CONECT      C79    3 C70  C78  H79
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H76    1 C76
CONECT      H78    1 C78
CONECT      H79    1 C79
END   
HET    XK2             84
HETNAM     XK2 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROX
HETNAM   2 XK2 Y-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1
HETNAM   3 XK2 ,3-DIAZEPIN-2-ONE
FORMUL      XK2    C41 H38 N2 O3

RESIDUE   XL1      9
CONECT      CA     4 CB   HA1  HA2  HA3
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HSG
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HSG    1 SG
END   
HET    XL1              9
HETNAM     XL1 ETHANETHIOL
FORMUL      XL1    C2 H6 S1

RESIDUE   XLC     57
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      N7     3 C1   C9   HN7
CONECT      C9     3 N7   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  N17
CONECT      C13    3 C12  C14 HC13
CONECT      C14    3 C13  C15 HC14
CONECT      C15    3 C14  CL2  C16
CONECT      CL2    1 C15
CONECT      C16    3 C11  C15 HC16
CONECT      N17    3 C12  C19 HN17
CONECT      C19    3 N17  O20  C21
CONECT      O20    1 C19
CONECT      C21    3 C19  S22  C25
CONECT      S22    2 C21  C23
CONECT      C23    3 S22  C24 HC23
CONECT      C24    3 C23  C25  C26
CONECT      C25    3 C21  C24  CL3
CONECT      CL3    1 C25
CONECT      C26    4 C24  N27 H261 H262
CONECT      N27    3 C26  C29  C34
CONECT      C29    4 N27  C30 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      N31    3 C30  C33  C35
CONECT      C33    4 N31  C34 H331 H332
CONECT      C34    4 N27  C33 H341 H342
CONECT      C35    4 N31 H351 H352 H353
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HN7    1 N7
CONECT     HC13    1 C13
CONECT     HC14    1 C14
CONECT     HC16    1 C16
CONECT     HN17    1 N17
CONECT     HC23    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    XLC             57
HETNAM     XLC 3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL
HETNAM   2 XLC ]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-THIOPHENE
HETNAM   3 XLC CARBOXAMIDE
FORMUL      XLC    C24 H23 Cl3 N4 O2 S1

RESIDUE   XLD     56
CONECT      C1     3 N2   C6   N7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   HC3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      N7     3 C1   C9   HN7
CONECT      C9     3 N7   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  N19
CONECT      C13    3 C12  C14  O17
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  CL2  C16
CONECT      CL2    1 C15
CONECT      C16    3 C11  C15 H161
CONECT      O17    2 C13  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      N19    3 C12  C20 H191
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    3 C20  S23  C26
CONECT      S23    2 C22  C24
CONECT      C24    3 S23  C25 H241
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C22  C25  CL3
CONECT      CL3    1 C26
CONECT      C28    4 C25  N29 H281 H282
CONECT      N29    3 C28  C31  C32
CONECT      C31    4 N29 H311 H312 H313
CONECT      C32    3 N29  N33  O36
CONECT      N33    2 C32  C34
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C34  O36 H351 H352
CONECT      O36    2 C32  C35
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HN7    1 N7
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 N19
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    XLD             56
HETNAM     XLD 3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CA
HETNAM   2 XLD RBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-OXAZOLYL)ME
HETNAM   3 XLD THYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE
FORMUL      XLD    C23 H20 Cl3 N5 O4 S1

RESIDUE   XLM     44
CONECT      C1     4 C2   O5   O3'  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5  H5C1 H5C2
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C7'    4 O1' H7'1 H7'2 H7'3
CONECT      O1'    2 C1'  C7'
CONECT      O2'    2 C2'  HD
CONECT      O3'    2 C1   C3'
CONECT      O4'    2 C4'  HE
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      HC     1 O4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT      HD     1 O2'
CONECT      HE     1 O4'
CONECT      H6'    1 O6'
END   
HET    XLM             44
HETNAM     XLM METHYL 3-O-BETA-D-XYLOPYRANOSYL-ALPHA-D-MANNOPYRANOSIDE
FORMUL      XLM    C12 H22 O10

RESIDUE   XLS     20
CONECT      C1     3 C2   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    XLS             20
HETNAM     XLS D-XYLOSE (LINEAR FORM)
FORMUL      XLS    C5 H10 O5

RESIDUE   XMA     67
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C5   S12
CONECT      C3     3 C4   C6   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C1   C3   C8
CONECT      CL7    1 C11
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C3   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 CL7  C9   C10
CONECT      S12    4 C2   O13  O14  N18
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      C15    3 O16  C17  N24
CONECT      O16    1 C15
CONECT      C17    4 C15  N18 H171 H172
CONECT      N18    3 S12  C17  C23
CONECT      C19    4 C20  C23  N24  O34
CONECT      C20    4 C19  O21 H201 H202
CONECT      O21    2 C20  C22
CONECT      C22    4 O21 H221 H222 H223
CONECT      C23    4 N18  C19 H231 H232
CONECT      N24    3 C15  C19  C25
CONECT      C25    4 N24  C33 H251 H252
CONECT      C26    3 C29  N36  H26
CONECT      N27    3 C28  C30  C32
CONECT      C28    3 N27  C29  C31
CONECT      C29    3 C26  C28  H29
CONECT      C30    4 N27  C35 H301 H302
CONECT      C31    3 C28  C37  H31
CONECT      C32    4 N27  C38 H321 H322
CONECT      C33    4 C25  O34  C35  C38
CONECT      O34    2 C19  C33
CONECT      C35    4 C30  C33 H351 H352
CONECT      N36    2 C26  C37
CONECT      C37    3 C31  N36  H37
CONECT      C38    4 C32  C33 H381 H382
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
END   
HET    XMA             67
HETNAM     XMA (-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A-
HETNAM   2 XMA (METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A
HETNAM   3 XMA ]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE
FORMUL      XMA    C27 H29 Cl1 N4 O5 S1

RESIDUE   XMB     75
CONECT      C1     3 O2   N3   C25
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C9
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   S6   H51  H52
CONECT      S6     4 C5   O7   O8   C10
CONECT      O7     1 S6
CONECT      O8     1 S6
CONECT      C9     4 N3   C10  H91  H92
CONECT      C10    4 S6   C9  H101 H102
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C15  S22
CONECT      C13    3 C14  C16  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C12  C14  H15
CONECT      C16    3 C11  C13  C17
CONECT      C17    3 C16  C19  H17
CONECT      C18    3 C13  C20  H18
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C18  C19 CL21
CONECT     CL21    1 C20
CONECT      S22    4 C12  O23  N24  O28
CONECT      O23    1 S22
CONECT      N24    3 S22  C26  H24
CONECT      C25    4 C1   C26  N27  H25
CONECT      C26    4 N24  C25 H261 H262
CONECT      N27    3 C25  C29  H27
CONECT      O28    1 S22
CONECT      C29    4 N27  C37 H291 H292
CONECT      C30    3 C33  N39  H30
CONECT      N31    3 C32  C34  C36
CONECT      C32    3 N31  C33  C35
CONECT      C33    3 C30  C32  H33
CONECT      C34    4 N31  C38 H341 H342
CONECT      C35    3 C32  C40  H35
CONECT      C36    4 N31  C41 H361 H362
CONECT      C37    4 C29  C38  C41  H37
CONECT      C38    4 C34  C37 H381 H382
CONECT      N39    2 C30  C40
CONECT      C40    3 C35  N39  H40
CONECT      C41    4 C36  C37 H411 H412
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 N27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
END   
HET    XMB             75
HETNAM     XMB 4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1-
HETNAM   2 XMB OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PRO
HETNAM   3 XMB PYL]-THIOMORPHOLINE-1,1-DIOXIDE
FORMUL      XMB    C28 H34 Cl1 N5 O5 S2

RESIDUE   XMC     76
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C5   S12
CONECT      C3     3 C4   C6   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C1   C3   C8
CONECT      CL7    1 C11
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C3   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 CL7  C9   C10
CONECT      S12    4 C2   O13  N17  O29
CONECT      O13    1 S12
CONECT      C14    3 O15  C16  N28
CONECT      O15    1 C14
CONECT      C16    4 C14  N17 H161 H162
CONECT      N17    3 S12  C16  C27
CONECT      C18    4 C19  C27  N28  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C25
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  O24 H231 H232
CONECT      O24    2 C23  C26
CONECT      C25    4 N21  C26 H251 H252
CONECT      C26    4 O24  C25 H261 H262
CONECT      C27    4 N17  C18 H271 H272
CONECT      N28    3 C14  C18  C30
CONECT      O29    1 S12
CONECT      C30    4 N28  C38 H301 H302
CONECT      C31    3 C34  N40  H31
CONECT      N32    3 C33  C35  C37
CONECT      C33    3 N32  C34  C36
CONECT      C34    3 C31  C33  H34
CONECT      C35    4 N32  C39 H351 H352
CONECT      C36    3 C33  C41  H36
CONECT      C37    4 N32  C42 H371 H372
CONECT      C38    4 C30  C39  C42  H38
CONECT      C39    4 C35  C38 H391 H392
CONECT      N40    2 C31  C41
CONECT      C41    3 C36  N40  H41
CONECT      C42    4 C37  C38 H421 H422
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
END   
HET    XMC             76
HETNAM     XMC 4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(
HETNAM   2 XMC 4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBON
HETNAM   3 XMC YL]MORPHOLINE
FORMUL      XMC    C30 H34 Cl1 N5 O5 S1

RESIDUE   XMD     70
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C5   S12
CONECT      C3     3 C4   C6   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C1   C3   C8
CONECT      CL7    1 C11
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C3   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 CL7  C9   C10
CONECT      S12    4 C2   O13  N21  O26
CONECT      O13    1 S12
CONECT      C14    4 C15  C20  N25  H14
CONECT      C15    3 C14  O16  O19
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    1 C15
CONECT      C20    4 C14  N21 H201 H202
CONECT      N21    3 S12  C20  C24
CONECT      C22    3 O23  C24  N25
CONECT      O23    1 C22
CONECT      C24    4 N21  C22 H241 H242
CONECT      N25    3 C14  C22  C27
CONECT      O26    1 S12
CONECT      C27    4 N25  C35 H271 H272
CONECT      C28    3 C31  N37  H28
CONECT      N29    3 C30  C32  C34
CONECT      C30    3 N29  C31  C33
CONECT      C31    3 C28  C30  H31
CONECT      C32    4 N29  C36 H321 H322
CONECT      C33    3 C30  C38  H33
CONECT      C34    4 N29  C39 H341 H342
CONECT      C35    4 C27  C36  C39  H35
CONECT      C36    4 C32  C35 H361 H362
CONECT      N37    2 C28  C38
CONECT      C38    3 C33  N37  H38
CONECT      C39    4 C34  C35 H391 H392
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
END   
HET    XMD             70
HETNAM     XMD (2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-
HETNAM   2 XMD (4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXY
HETNAM   3 XMD LIC ACID ETHYL ESTER
FORMUL      XMD    C28 H31 Cl1 N4 O5 S1

RESIDUE   XME     65
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C5   S12
CONECT      C3     3 C4   C6   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C1   C3   C8
CONECT      CL7    1 C11
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C3   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 CL7  C9   C10
CONECT      S12    4 C2   O13  N17  O21
CONECT      O13    1 S12
CONECT      C14    3 O15  C16  N20
CONECT      O15    1 C14
CONECT      C16    4 C14  N17 H161 H162
CONECT      N17    3 S12  C16  C19
CONECT      C18    4 C19  N20 H181 H182
CONECT      C19    4 N17  C18 H191 H192
CONECT      N20    3 C14  C18  C22
CONECT      O21    1 S12
CONECT      C22    4 N20  C30 H221 H222
CONECT      C23    3 C26  N35  H23
CONECT      N24    3 C25  C27  C29
CONECT      C25    3 N24  C26  C28
CONECT      C26    3 C23  C25  H26
CONECT      C27    4 N24  C34 H271 H272
CONECT      C28    3 C25  C36  H28
CONECT      C29    4 N24  C37 H291 H292
CONECT      C30    4 C22  C31  C34  C37
CONECT      C31    3 C30  N32  H31
CONECT      N32    2 C31  O33
CONECT      O33    2 N32  H33
CONECT      C34    4 C27  C30 H341 H342
CONECT      N35    2 C23  C36
CONECT      C36    3 C28  N35  H36
CONECT      C37    4 C29  C30 H371 H372
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 C31
CONECT      H33    1 O33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
END   
HET    XME             65
HETNAM     XME 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMIN
HETNAM   2 XME OMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINO
HETNAM   3 XME NE
FORMUL      XME    C26 H28 Cl1 N5 O4 S1

RESIDUE   XMF     65
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C5   S12
CONECT      C3     3 C4   C6   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C1   C3   C8
CONECT      CL7    1 C11
CONECT      C8     3 C6   C10  H18
CONECT      C9     3 C3   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 CL7  C9   C10
CONECT      S12    4 C2   O13  N16  O21
CONECT      O13    1 S12
CONECT      C14    4 C15  N20 H141 H142
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 S12  C15  C19
CONECT      C17    3 O18  C19  N20
CONECT      O18    1 C17
CONECT      C19    4 N16  C17 H191 H192
CONECT      N20    3 C14  C17  C22
CONECT      O21    1 S12
CONECT      C22    4 N20  C30 H221 H222
CONECT      C23    3 C26  N34  H23
CONECT      N24    3 C25  C27  C29
CONECT      C25    3 N24  C26  C28
CONECT      C26    3 C23  C25  H26
CONECT      C27    4 N24  C33 H271 H272
CONECT      C28    3 C25  C35  H28
CONECT      C29    4 N24  C36 H291 H292
CONECT      C30    4 C22  C31  C33  C36
CONECT      C31    4 C30  O32 H311 H312
CONECT      O32    2 C31  H32
CONECT      C33    4 C27  C30 H331 H332
CONECT      N34    2 C23  C35
CONECT      C35    3 C28  N34  H35
CONECT      C36    4 C29  C30 H361 H362
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H18    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 O32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
END   
HET    XMF             65
HETNAM     XMF 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYMETH
HETNAM   2 XMF YL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
FORMUL      XMF    C26 H29 Cl1 N4 O4 S1

RESIDUE   XMG     65
CONECT      C1     4 N9   C32 H11A  H12
CONECT      S2     4 O3   N6   O10  C12
CONECT      O3     1 S2
CONECT      C4     4 C5   N9   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 S2   C5   C8
CONECT      C7     4 C8   N9   C22  H7
CONECT      C8     4 N6   C7   H81  H82
CONECT      N9     3 C1   C4   C7
CONECT      O10    1 S2
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 S2   C11  C15
CONECT      C13    3 C14  C16  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C12  C14  H15
CONECT      C16    3 C11  C13  C18
CONECT     CL17    1 C21
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 C13  C21  H19
CONECT      C20    3 C18  C21  H20
CONECT      C21    3CL17  C19  C20
CONECT      C22    3 C7   O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  H24
CONECT      C25    3 C28  N34  H25
CONECT      N26    3 C27  C29  C31
CONECT      C27    3 N26  C28  C30
CONECT      C28    3 C25  C27  H28
CONECT      C29    4 N26  C33 H291 H292
CONECT      C30    3 C27  C35  H30
CONECT      C31    4 N26  C36 H311 H312
CONECT      C32    4 C1   C33  C36  H32
CONECT      C33    4 C29  C32 H331 H332
CONECT      N34    2 C25  C35
CONECT      C35    3 C30  N34  H35
CONECT      C36    4 C31  C32 H361 H362
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
xxCONECT      H24    1 O24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
END   
HET    XMG             65
HETNAM     XMG 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY
HETNAM   2 XMG L)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID
FORMUL      XMG    C26 H29 Cl1 N4 O4 S1

RESIDUE   XMH     71
CONECT      C1     4 C9   N21  H11 H12A
CONECT      C2     3 C5   N11  H2
CONECT      N3     3 C4   C6   C8
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C2   C4   H5
CONECT      C6     4 N3   C10  H61  H62
CONECT      C7     3 C4   C12  H7
CONECT      C8     4 N3   C13  H81  H82
CONECT      C9     4 C1   C10  C13  H9
CONECT      C10    4 C6   C9  H101 H102
CONECT      N11    2 C2   C12
CONECT      C12    3 C7   N11  H12
CONECT      C13    4 C8   C9  H131 H132
CONECT      S14    4 O15  N18  O22  C24
CONECT      O15    1 S14
CONECT      C16    4 C17  N21  C34  H16
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 S14  C17  C20
CONECT      C19    4 C20  N21 H191 H192
CONECT      C20    4 N18  C19 H201 H202
CONECT      N21    3 C1   C16  C19
CONECT      O22    1 S14
CONECT      C23    3 C24  C28  H23
CONECT      C24    3 S14  C23  C27
CONECT      C25    3 C26  C28  C31
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C24  C26  H27
CONECT      C28    3 C23  C25  C30
CONECT     CL29    1 C33
CONECT      C30    3 C28  C32  H30
CONECT      C31    3 C25  C33  H31
CONECT      C32    3 C30  C33  H32
CONECT      C33    3CL29  C31  C32
CONECT      C34    3 C16  O35  O38
CONECT      O35    2 C34  C36
CONECT      C36    4 O35  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      O38    1 C34
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    XMH             71
HETNAM     XMH 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY
HETNAM   2 XMH L)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ET
HETNAM   3 XMH HYL ESTER
FORMUL      XMH    C28 H33 Cl1 N4 O4 S1

RESIDUE   XMI     61
CONECT      S1     4 O2   N6   O10  C25
CONECT      O2     1 S1
CONECT      C3     3 O4   C5   N9
CONECT      O4     1 C3
CONECT      C5     4 C3   N6   H51  H52
CONECT      N6     3 S1   C5   C8
CONECT      C7     4 C8   N9   H71  H72
CONECT      C8     4 N6   C7   H81  H82
CONECT      N9     3 C3   C7   C11
CONECT      O10    1 S1
CONECT      C11    4 N9   C19 H111 H112
CONECT      C12    3 C15  N21  H12
CONECT      N13    3 C14  C16  C18
CONECT      C14    3 N13  C15  C17
CONECT      C15    3 C12  C14  H15
CONECT      C16    4 N13  C20 H161 H162
CONECT      C17    3 C14  C22  H17
CONECT      C18    4 N13  C23 H181 H182
CONECT      C19    4 C11  C20  C23  H19
CONECT      C20    4 C16  C19 H201 H202
CONECT      N21    2 C12  C22
CONECT      C22    3 C17  N21  H22
CONECT      C23    4 C18  C19 H231 H232
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 S1   C24  C28
CONECT      C26    3 C27  C29  C32
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C25  C27  H28
CONECT      C29    3 C24  C26  C31
CONECT     CL30    1 C34
CONECT      C31    3 C29  C33  H31
CONECT      C32    3 C26  C34  H32
CONECT      C33    3 C31  C34  H33
CONECT      C34    3CL30  C32  C33
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    XMI             61
HETNAM     XMI 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY
HETNAM   2 XMI L)-4-PIPERIDINYL]METHYL]PIPERAZINONE
FORMUL      XMI    C25 H27 Cl1 N4 O3 S1

RESIDUE   XMJ     59
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   S4   H2
CONECT      C3     3 C5   C15  H3
CONECT      S4     4 C2   O7   N11  O19
CONECT      C5     3 C1   C3   C12
CONECT      CL6    1 C18
CONECT      O7     1 S4
CONECT      C8     3 O9   C10  N16
CONECT      O9     1 C8
CONECT      C10    4 C8   N11 H101 H102
CONECT      N11    3 S4   C10  C14
CONECT      C12    3 C5   C17  H12
CONECT      C13    4 C14  N16 H131 H132
CONECT      C14    4 N11  C13 H141 H142
CONECT      C15    3 C3   C18  H15
CONECT      N16    3 C8   C13  C20
CONECT      C17    3 C12  C18  H17
CONECT      C18    3 CL6  C15  C17
CONECT      O19    1 S4
CONECT      C20    4 N16  C28 H201 H202
CONECT      C21    3 C24  N30  H21
CONECT      N22    3 C23  C25  C27
CONECT      C23    3 N22  C24  C26
CONECT      C24    3 C21  C23  H24
CONECT      C25    4 N22  C29 H251 H252
CONECT      C26    3 C23  C31  H26
CONECT      C27    4 N22  C32 H271 H272
CONECT      C28    4 C20  C29  C32  H28
CONECT      C29    4 C25  C28 H291 H292
CONECT      N30    2 C21  C31
CONECT      C31    3 C26  N30  H31
CONECT      C32    4 C27  C28 H321 H322
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
END   
HET    XMJ             59
HETNAM     XMJ 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-P
HETNAM   2 XMJ YRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
FORMUL      XMJ    C23 H27 Cl1 N4 O3 S1

RESIDUE   XMK     60
CONECT      C1     4 C9   N28  H11 H12A
CONECT      C2     3 C5   N11  H2
CONECT      N3     3 C4   C6   C8
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C2   C4   H5
CONECT      C6     4 N3   C10  H61  H62
CONECT      C7     3 C4   C12  H7
CONECT      C8     4 N3   C13  H81  H82
CONECT      C9     4 C1   C10  C13  H9
CONECT      C10    4 C6   C9  H101 H102
CONECT      N11    2 C2   C12
CONECT      C12    3 C7   N11  H12
CONECT      C13    4 C8   C9  H131 H132
CONECT      C14    3 C15  C18  H14
CONECT      C15    3 C14  S17  H15
CONECT      C16    3 C18  C27  H16
CONECT      S17    4 C15  O20  N23  O31
CONECT      C18    3 C14  C16  C24
CONECT     CL19    1 C30
CONECT      O20    1 S17
CONECT      C21    4 C22  N28 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 S17  C22  C26
CONECT      C24    3 C18  C29  H24
CONECT      C25    4 C26  N28 H251 H252
CONECT      C26    4 N23  C25 H261 H262
CONECT      C27    3 C16  C30  H27
CONECT      N28    3 C1   C21  C25
CONECT      C29    3 C24  C30  H29
CONECT      C30    3CL19  C27  C29
CONECT      O31    1 S17
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
END   
HET    XMK             60
HETNAM     XMK 1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-P
HETNAM   2 XMK YRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
FORMUL      XMK    C23 H29 Cl1 N4 O2 S1

RESIDUE   XMM     38
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C8   C11
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   N1   C12
CONECT      N1     3 C9   C11  HN1
CONECT      C11    3 C7   N1   H11
CONECT      C10    3 C8   CL   C13
CONECT      CL     1 C10
CONECT      C13    3 C10  BR   C14
CONECT      BR     1 C13
CONECT      C14    3 C13  C12  H14
CONECT      C12    3 C9   C14  H12
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
END   
HET    XMM             38
HETSYN     XMM (5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE
HETNAM     XMM (2R,3S,4S,5S,6R)-2-(5-BROMO-4-CHLORO-1H-INDOL-3-YLOXY)-
HETNAM   2 XMM TETRAHYDRO-6-(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL
FORMUL      XMM    C14 H15 Br1 Cl1 N1 O6

RESIDUE   XMP     38
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    2 P   HOP1
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      O3P    1 P
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   H3
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' H2O1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' H3O1
xxCONECT     HOP1    1 O1P
xxCONECT     HOP2    1 O2P
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2O1    1 O2'
CONECT      H3'    1 C3'
CONECT     H3O1    1 O3'
END   
HET    XMP             38
HETSYN     XMP 5--MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE
HETNAM     XMP XANTHOSINE-5'-MONOPHOSPHATE
FORMUL      XMP    C10 H14 N4 O9 P1 1+

RESIDUE   XN1     95
CONECT      N1     3 C1   C9   C31
CONECT      C1     4 N1   C2  H11A  H12
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 N2   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N3     3 C2   C8   C10
CONECT      C8     4 N3   C9   H81  H82
CONECT      C9     4 N1   C8   H91  H92
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    4 C10  O2   C12  H11
CONECT      O2     2 C11  HO2
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21  H13
CONECT      C14    4 C13  C15  C37 H141
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  O3   N4
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  HN4
CONECT      C22    4 N4   C23  C30  H22
CONECT      C23    4 C22  O4   C24  H23
CONECT      O4     2 C23  HO4
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C22  C25  C29
CONECT      C31    4 N1   C32 H311 H312
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  N5   H33
CONECT      N5     2 C33  C34
CONECT      C34    3 N5   C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C32  C35  H36
CONECT      C37    4 C14 H371 H372 H373
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO2    1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN4    1 N4
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO4    1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    XN1             95
HETSYN     XN1 ANALOGUE OF INDINAVIR
HETNAM     XN1 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONY
HETNAM   2 XN1 L)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLE
HETNAM   3 XN1 THYL)-PENTANAMIDE
FORMUL      XN1    C37 H49 N5 O4

RESIDUE   XN2     99
CONECT      N1     3 C1   C9   C31
CONECT      C1     4 N1   C2  H11A  H12
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 N2   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N3     3 C2   C8   C10
CONECT      C8     4 N3   C9   H81  H82
CONECT      C9     4 N1   C8   H91  H92
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    4 C10  O2   C12  H11
CONECT      O2     2 C11  HO2
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21  H13
CONECT      C14    4 C13  C15  C39 H141
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  O3   N4
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  HN4
CONECT      C22    4 N4   C23  C30  H22
CONECT      C23    4 C22  O4   C24  H23
CONECT      O4     2 C23  HO4
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C22  C25  C29
CONECT      C31    4 N1   C32 H311 H312
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C37  H33
CONECT      C34    3 C35  O5   C37
CONECT      C35    3 C34  C36  O6
CONECT      C36    3 C32  C35  H36
CONECT      O5     2 C34  C38
CONECT      C38    4 O5   O6  H381 H382
CONECT      O6     2 C35  C38
CONECT      C37    3 C33  C34  H37
CONECT      C39    4 C14 H391 H392 H393
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO2    1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN4    1 N4
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO4    1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    XN2             99
HETSYN     XN2 ANALOGUE OF INDINAVIR DRUG
HETNAM     XN2 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONY
HETNAM   2 XN2 L)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY
HETNAM   3 XN2 -2-(1-PHENYLETHYL)-PENTANAMIDE
FORMUL      XN2    C39 H50 N4 O6

RESIDUE   XN3     96
CONECT      N1     3 C1   C9   C31
CONECT      C1     4 N1   C2  H11A  H12
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 N2   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N3     3 C2   C8   C10
CONECT      C8     4 N3   C9   H81  H82
CONECT      C9     4 N1   C8   H91  H92
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    4 C10  O2   C12  H11
CONECT      O2     2 C11  HO2
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  O3   N4
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  HN4
CONECT      C22    4 N4   C23  C30  H22
CONECT      C23    4 C22  O4   C24  H23
CONECT      O4     2 C23  HO4
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C22  C25  C29
CONECT      C31    4 N1   C32 H311 H312
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C37  H33
CONECT      C34    3 C35  O5   C37
CONECT      C35    3 C34  C36  O6
CONECT      C36    3 C32  C35  H36
CONECT      O5     2 C34  C38
CONECT      C38    4 O5   O6  H381 H382
CONECT      O6     2 C35  C38
CONECT      C37    3 C33  C34  H37
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO2    1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN4    1 N4
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO4    1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H37    1 C37
END   
HET    XN3             96
HETSYN     XN3 ANALOGUE OF INDINAVIR DRUG
HETNAM     XN3 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAM
HETNAM   2 XN3 INOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]
HETNAM   3 XN3 -4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE
FORMUL      XN3    C38 H48 N4 O6

RESIDUE   XP4    100
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C13  C15  H25  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C17    4 C16  H31  H32  H33
CONECT      O7     2 C2   C18
CONECT      C18    3 O7   O8   C19
CONECT      O8     1 C18
CONECT      C19    4 C18  C20  H34  H35
CONECT      C20    4 C19  C21  H36  H37
CONECT      C21    4 C20  C22  H38  H39
CONECT      C22    4 C21  C23  H40  H41
CONECT      C23    4 C22  C24  H42  H43
CONECT      C24    4 C23  C25  H44  H45
CONECT      C25    4 C24  C26  H46  H47
CONECT      C26    4 C25  C27  H48  H49
CONECT      C27    4 C26  C28  H50  H51
CONECT      C28    4 C27  C29  H52  H53
CONECT      C29    4 C28  C30  H54  H55
CONECT      C30    4 C29  C31  H56  H57
CONECT      C31    4 C30  H58  H59  H60
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 C26
CONECT      H49    1 C26
CONECT      H50    1 C27
CONECT      H51    1 C27
CONECT      H52    1 C28
CONECT      H53    1 C28
CONECT      H54    1 C29
CONECT      H55    1 C29
CONECT      H56    1 C30
CONECT      H57    1 C30
CONECT      H58    1 C31
CONECT      H59    1 C31
CONECT      H60    1 C31
END   
HET    XP4            100
HETNAM     XP4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      XP4    C31 H60 O8 P1 1-

RESIDUE   XPA     76
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  H23  H24  H25
CONECT      O7     2 C2   C14
CONECT      C14    3 O7   O8   C15
CONECT      O8     1 C14
CONECT      C15    4 C14  C16  H26  H27
CONECT      C16    4 C15  C17  H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C17  C19  H32  H33
CONECT      C19    4 C18  C20  H34  H35
CONECT      C20    4 C19  C21  H36  H37
CONECT      C21    4 C20  C22  H38  H39
CONECT      C22    4 C21  C23  H40  H41
CONECT      C23    4 C22  H42  H43  H44
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C23
END   
HET    XPA             76
HETNAM     XPA 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      XPA    C23 H44 O8 P1 1-

RESIDUE   XPE     73
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O4  H31A  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
END   
HET    XPE             73
HETSYN     XPE DECAETHYLENE GLYCOL
HETNAM     XPE 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL
FORMUL      XPE    C20 H42 O11

RESIDUE   XPP     89
CONECT      N1     3 C6   C5   HN1
CONECT      C1     3 C6   C10  O6
CONECT      C8     3 N3   C6   H8
CONECT      N3     3 C8   C9   C10
CONECT      C6     3 N1   C1   C8
CONECT      C9     4 N3   H91  H92  H93
CONECT      C10    3 C1   N3   C11
CONECT      C11    3 C10  O2   N4
CONECT      O2     1 C11
CONECT      N4     3 C11  C12  HN4
CONECT      C12    3 N4   C13  C14
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C12  N5   H14
CONECT      N5     3 C14  C15  C16
CONECT      C15    4 N5  H151 H152 H153
CONECT      C16    3 C13  N5   C23
CONECT      C23    3 C16  O3   N11
CONECT      O3     1 C23
CONECT      N7     3 C21  C22  C20
CONECT      C21    4 N7  H211 H212 H213
CONECT      C22    4 N7  H221 H222 H223
CONECT      C20    4 N7   C19 H201 H202
CONECT      C18    4 C19  N6  H181 H182
CONECT      C19    4 C20  C18 H191 H192
CONECT      N6     3 C18  C31  HN6
CONECT      C3     4 N    H31 H32A  H33
CONECT      N      3 C3   C2   C4
CONECT      C2     3 N    C    H2
CONECT      N8     3 C    C24  HN8
CONECT      C      3 C2   N8   C32
CONECT      C32    3 C    C4   H32
CONECT      C4     3 N    C32  C5
CONECT      C5     3 N1   C4   O1
CONECT      O1     1 C5
CONECT      C28    4 N9  H281 H282 H283
CONECT      N9     3 C28  C27  C25
CONECT      C27    3 N9   C26  H27
CONECT      C26    3 C27  N10  H26
CONECT      N10    2 C26  C25
CONECT      C25    3 N9   N10  C24
CONECT      C24    3 N8   C25  O4
CONECT      O4     1 C24
CONECT      O5     1 C31
CONECT      C31    3 N6   O5   C30
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  N11 H291 H292
CONECT      N11    3 C23  C29 HN11
CONECT      O6     2 C1   HO6
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN4    1 N4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN6    1 N6
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H2     1 C2
CONECT      HN8    1 N8
CONECT      H32    1 C32
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     HN11    1 N11
CONECT      HO6    1 O6
END   
HET    XPP             89
HETSYN     XPP IMPYHPPYBETADP
HETNAM     XPP HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE
FORMUL      XPP    C31 H41 N11 O6

RESIDUE   XPX    176
CONECT      C46    4 C45 H461 H462 H463
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O20  O19
CONECT      O20    1 C31
CONECT      O19    2 C31  C30
CONECT      C30    4 O19  C13 H301 H302
CONECT      C13    4 C30  O17  C12  H13
CONECT      O17    2 C13  C14
CONECT      C14    3 O17  O18  C15
CONECT      O18    1 C14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      C12    4 C13  O16 H121 H122
CONECT      O16    2 C12  P
CONECT      P      4 O16  O14  O15  O13
CONECT      O14    2 P   HO14
CONECT      O15    1 P
CONECT      O13    2 P    C47
CONECT      C47    4 O13  C48  C52  H47
CONECT      C48    4 C47  O2   C49  H48
CONECT      O2     2 C48  C7
CONECT      C7     4 O2   O7   C8   H7
CONECT      O7     2 C7   C6
CONECT      C6     4 O7   C11  C10  H6
CONECT      C11    4 C6   O12 H111 H112
CONECT      O12    2 C11 HO12
CONECT      C10    4 C6   O11  C9   H10
CONECT      O11    2 C10 HO11
CONECT      C9     4 C10  O10  C8   H9
CONECT      O10    2 C9  HO10
CONECT      C8     4 C7   C9   O9   H8
CONECT      O9     2 C8   HO9
CONECT      C49    4 C48  O21  C50  H49
CONECT      O21    2 C49 HO21
CONECT      C50    4 C49  O22  C51  H50
CONECT      O22    2 C50 HO22
CONECT      C51    4 C50  O23  C52  H51
CONECT      O23    2 C51 HO23
CONECT      C52    4 C47  C51  O1   H52
CONECT      O1     2 C52  C1
CONECT      C1     4 O1   O    C2   H1
CONECT      O      2 C1   C
CONECT      C      4 O    C5   C4   H
CONECT      C5     4 C    O6  H51A H52A
CONECT      O6     2 C5   HO6
CONECT      C4     4 C    O5   C3   H4
CONECT      O5     2 C4   HO5
CONECT      C3     4 C4   O4   C2   H3
CONECT      O4     2 C3   HO4
CONECT      C2     4 C1   C3   O3   H2
CONECT      O3     2 C2   HO3
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT     HO14    1 O14
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT      H10    1 C10
CONECT     HO11    1 O11
CONECT      H9     1 C9
CONECT     HO10    1 O10
CONECT      H8     1 C8
CONECT      HO9    1 O9
CONECT      H49    1 C49
CONECT     HO21    1 O21
CONECT      H50    1 C50
CONECT     HO22    1 O22
CONECT      H51    1 C51
CONECT     HO23    1 O23
CONECT      H52    1 C52
CONECT      H1     1 C1
CONECT      H      1 C
CONECT     H51A    1 C5
CONECT     H52A    1 C5
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H2     1 C2
CONECT      HO3    1 O3
END   
HET    XPX            176
HETSYN     XPX 2,6-(DI-O-D-MANNOPYRANOSYL)-1-O-(1,2-DI-O-PALMITOYL-SN-
HETSYN   2 XPX GLYCERO-3-PHOSPHORYL)-D-MYO-INOSITOL
HETNAM     XPX (2R)-3-[(HYDROXY{[(2R,3R,5S,6R)-3,4,5-TRIHYDROXY-2,6-BI
HETNAM   2 XPX S(ALPHA-D-MANNOPYRANOSYLOXY)CYCLOHEXYL]OXY}PHOSPHORYL)O
HETNAM   3 XPX XY]PROPANE-1,2-DIYL DIHEXADECANOATE
FORMUL      XPX    C53 H99 O23 P1

RESIDUE   XR2     82
CONECT      C1     3 C2   C11  C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C12    3 C4   C11  N5
CONECT      C11    3 C1   C12  N10
CONECT      N5     2 C12  C13
CONECT      N10    3 C11  C14  H10
CONECT      C13    3 N5   C14  C6
CONECT      C14    3 N10  C13  C9
CONECT      C6     3 C13  C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C14  C8   C9A
CONECT      C9A    4 C9   H91  H92  H93
CONECT      C      3 C1   O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   NG   HB1  HB2
CONECT      NG     4 CB   CD   HG1  HG2
CONECT      CD     4 NG   CD'  HD1  HD2
CONECT      N'     3 C'   CA'  HN'
CONECT      C'     3 N'   O'   C1'
CONECT      O'     1 C'
CONECT      C1'    3 C'   C2'  CBX
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  CCX  H4'
CONECT      CCX    3 C4'  N5'  CBX
CONECT      N5'    2 CCX  CDX
CONECT      CDX    3 N5'  CEX  C6'
CONECT      CEX    3 CDX  NAX  C9'
CONECT      NAX    3 CEX  CBX H10'
CONECT      CBX    3 C1'  CCX  NAX
CONECT      C9'    3 CEX  C8'  C9X
CONECT      C8'    3 C9'  C7'  H8'
CONECT      C7'    3 C8'  C6'  H7'
CONECT      C6'    3 CDX  C7'  H6'
CONECT      C9X    4 C9' H91' H92' H93'
CONECT      CA'    4 N'   CB' HA1' HA2'
CONECT      CB'    4 CA'  NG' HB1' HB2'
CONECT      NG'    4 CB'  CD' HG1' HG2'
CONECT      CD'    4 CD   NG' HD1' HD2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 N10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9A
CONECT      H92    1 C9A
CONECT      H93    1 C9A
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 NG
CONECT      HG2    1 NG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HN'    1 N'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H10'    1 NAX
CONECT      H8'    1 C8'
CONECT      H7'    1 C7'
CONECT      H6'    1 C6'
CONECT     H91'    1 C9X
CONECT     H92'    1 C9X
CONECT     H93'    1 C9X
CONECT     HA1'    1 CA'
CONECT     HA2'    1 CA'
CONECT     HB1'    1 CB'
CONECT     HB2'    1 CB'
CONECT     HG1'    1 NG'
CONECT     HG2'    1 NG'
CONECT     HD1'    1 CD'
CONECT     HD2'    1 CD'
END   
HET    XR2             82
HETNAM     XR2 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,
HETNAM   2 XR2 11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM
FORMUL      XR2    C34 H38 N8 O2 4+

RESIDUE   XS2     91
CONECT      C1     4 O1   C2   O6   H1
CONECT      O1     2 C1   C6
CONECT      C6     4 O1   H61  H62  H63
CONECT      C2     4 C1   O2   C3   H23
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H18
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   S1   C5   H4
CONECT      S1     2 C4   C7
CONECT      C5     4 C4   O6   H51  H52
CONECT      O6     2 C1   C5
CONECT      C7     4 S1   C8   O12  H7
CONECT      C8     4 C7   O8   C9   H17
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   C10  H12
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   S2   C11  H10
CONECT      S2     2 C10  C13
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C7   C11
CONECT      C13    4 S2   C14  O18  H13
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C14  H11
CONECT      C15    4 C14  O15  C16  H15
CONECT      O15    2 C15  H9
CONECT      C16    4 C15  S3   C17  H16
CONECT      S3     2 C16  C19
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C13  C17
CONECT      C19    4 S3   C20  O24  H19
CONECT      C21    4 O21  C20  C22  H21
CONECT      O21    2 C21  H6
CONECT      C20    4 C19  C21  O20  H20
CONECT      O20    2 C20  H8
CONECT      O24    2 C19  C23
CONECT      C23    4 O24  C22 H231 H232
CONECT      C22    4 C21  C23  S4   H22
CONECT      S4     2 C22  C25
CONECT      C25    4 S4   O30  C26  H25
CONECT      O30    2 C25  C29
CONECT      C29    4 O30  C28 H291 H292
CONECT      C28    4 C29  C27  O28  H28
CONECT      C27    4 C28  O27  C26  H27
CONECT      O27    2 C27  H3
CONECT      C26    4 C25  C27  O26  H26
CONECT      O26    2 C26  H5
CONECT      O28    2 C28  H2
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H23    1 C2
CONECT      HO2    1 O2
CONECT      H18    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H17    1 C8
CONECT      HO8    1 O8
CONECT      H12    1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 O14
CONECT      H15    1 C15
CONECT      H9     1 O15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H6     1 O21
CONECT      H20    1 C20
CONECT      H8     1 O20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H3     1 O27
CONECT      H26    1 C26
CONECT      H5     1 O26
CONECT      H2     1 O28
END   
HET    XS2             91
HETNAM     XS2 METHYL4,4II,4III,4IV-TETRATHIO-BETA-D-XYLOPENTOSIDE
FORMUL      XS2    C26 H44 O17 S4

RESIDUE   XTG     53
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N1   C17
CONECT      N1     3 C12  O10  O11
CONECT      O10    1 N1
CONECT      O11    1 N1
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  O1
CONECT      O1     2 C15  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   S6   H61  H62
CONECT      S6     2 C6   C7
CONECT      C7     4 S6   O9   C8   H7
CONECT      O9     2 C7   C11
CONECT      C11    4 O9   C10 H111 H112
CONECT      C10    4 C11  O8   C9   H10
CONECT      O8     2 C10  HO8
CONECT      C9     4 C10  O7   C8   H9
CONECT      O7     2 C9   HO7
CONECT      C8     4 C7   C9   O6   H8
CONECT      O6     2 C8   HO6
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO6    1 O6
END   
HET    XTG             53
HETSYN     XTG 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOP
HETSYN   2 XTG YRANOSIDE
HETNAM     XTG 4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-G
HETNAM   2 XTG LUCOPYRANOSIDE
FORMUL      XTG    C17 H23 N1 O11 S1

RESIDUE   XTH     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O6'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O6'    2 P    C6'
CONECT      C6'    4 O6'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  C4'  O5'  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' H4T'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  O5'  N1   H1'
CONECT      O5'    2 C5'  C1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT     H4T'    1 O4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    XTH             39
HETSYN     XTH 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL THYMINE
HETNAM     XTH 1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOS
HETNAM   2 XTH YL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      XTH    C11 H17 N2 O8 P1

RESIDUE   XTL     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C6'    3 C4'  C7'  H6'
CONECT      C7'    3 C6'  C1'  H7'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C7'  C2'  N1   H1'
CONECT      C6     3 C5   N1   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C1'  C6   C2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      HN3    1 N3
xxCONECT     HOP3    1 OP3
END   
HET    XTL             39
HETNAM     XTL [(1S,4R,6R)-6-HYDROXY-4-(THYMIN-9-YL)CYCLOHEX-2-EN-1-YL
HETNAM   2 XTL ]METHYL DIHYDROGEN PHOSPHATE
FORMUL      XTL    C12 H17 N2 O7 P1

RESIDUE   XTS     32
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
END   
HET    XTS             32
HETSYN     XTS XANTHOSINE, 9-BETA-D-RIBOFURANOSYLXANTHINE
HETNAM     XTS 9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-
HETNAM   2 XTS 2-YL]-3H-PURINE-2,6-DIONE
FORMUL      XTS    C10 H12 N4 O6

RESIDUE   XTY     42
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P   HO1P
CONECT      OP2    1 P
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  C8   H1'
CONECT      O5'    2 P    C5'
CONECT      C2     3 O2   N3   N
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   CP
CONECT      C6     3 C5   N    C8
CONECT      N      3 C2   C6   HN
CONECT      CP     3 C5   C7   HP
CONECT      CD     3 C8   C7   HD
CONECT      C8     3 C1'  C6   CD
CONECT      C7     3 CP   CD   C7A
CONECT      C7A    4 C7  H7A1 H7A2 H7A3
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HO3P
xxCONECT     HO1P    1 OP1
xxCONECT     HO3P    1 OP3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      HN     1 N
CONECT      HP     1 CP
CONECT      HD     1 CD
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     HO3'    1 O3'
END   
HET    XTY             42
HETNAM     XTY (1R)-1,4-ANHYDRO-2-DEOXY-1-(6-METHYL-2,4-DIOXO-1,2,3,4-
HETNAM   2 XTY TETRAHYDROQUINAZOLIN-8-YL)-5-O-PHOSPHONO-D-ERYTHRO-PENT
HETNAM   3 XTY ITOL
FORMUL      XTY    C14 H17 N2 O8 P1

RESIDUE   XUG     41
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1' SE2'  C3'  H2'
CONECT     SE2'    2 C2'  CA'
CONECT      CA'    4SE2' HA'1 HA'2 HA'3
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    XUG             41
HETSYN     XUG (D)-2'-METHYLSELENYL-2'-DEOXYGUANOSINE-5'-PHOSPHATE
HETNAM     XUG 2'-SE-METHYL-2'-SELENOGUANOSINE 5'-(DIHYDROGEN PHOSPHAT
HETNAM   2 XUG E)
FORMUL      XUG    C11 H16 N5 O7 P1 Se1

RESIDUE   XUL     20
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    XUL             20
HETNAM     XUL D-XYLULOSE
FORMUL      XUL    C5 H10 O5

RESIDUE   XV6     92
CONECT      O1     1 C1
CONECT      O4     2 C4  HO41
CONECT      O5     2 C5  HO51
CONECT      N2     3 C1   C2   C3
CONECT      N7     3 C1   C6   C7
CONECT      C1     3 O1   N2   N7
CONECT      C2     4 N2   C20  H21  H22
CONECT      C3     4 N2   C4   C31  H31
CONECT      C4     4 O4   C3   C5   H41
CONECT      C5     4 O5   C4   C6   H51
CONECT      C6     4 N7   C5   C61  H61
CONECT      C7     4 N7   C70  H71  H72
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C32  C36 H371
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64 H631
CONECT      C64    3 C63  C65 H641
CONECT      C65    3 C64  C66 H651
CONECT      C66    3 C65  C67 H661
CONECT      C67    3 C62  C66 H671
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C20  C24 H251
CONECT      C26    3 C22  O26  N26
CONECT      O26    1 C26
CONECT      N26    3 C26  C27 HN26
CONECT      N27    2 C27  C28
CONECT      C27    3 N26  N27  S29
CONECT      C28    3 N27  C29 H281
CONECT      S29    2 C27  C29
CONECT      C29    3 C28  S29 H291
CONECT      C70    3 C7   C71  C75
CONECT      C71    3 C70  C72 H711
CONECT      C72    3 C71  C73  C76
CONECT      C73    3 C72  C74 H731
CONECT      C74    3 C73  C75 H741
CONECT      C75    3 C70  C74 H751
CONECT      C76    3 C72  O76  N76
CONECT      O76    1 C76
CONECT      N76    3 C76  C77 HN76
CONECT      N77    2 C77  C78
CONECT      C77    3 N76  N77  S79
CONECT      C78    3 N77  C79 H781
CONECT      S79    2 C77  C79
CONECT      C79    3 C78  S79 H791
CONECT     HO41    1 O4
CONECT     HO51    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H631    1 C63
CONECT     H641    1 C64
CONECT     H651    1 C65
CONECT     H661    1 C66
CONECT     H671    1 C67
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     HN26    1 N26
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H711    1 C71
CONECT     H731    1 C73
CONECT     H741    1 C74
CONECT     H751    1 C75
CONECT     HN76    1 N76
CONECT     H781    1 C78
CONECT     H791    1 C79
END   
HET    XV6             92
HETSYN     XV6 XV638
HETNAM     XV6 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-
HETNAM   2 XV6 DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-
HETNAM   3 XV6 1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE
HETNAM   4 XV6 ]
FORMUL      XV6    C41 H38 N6 O5 S2

RESIDUE   XX2     15
CONECT      O11    1 N9
CONECT      N9     3 O11  O10  C4
CONECT      O10    1 N9
CONECT      C4     3 N9   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O8   C1
CONECT      O8     2 C2   HO8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   O7
CONECT      O7     1 C1
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    XX2             15
HETNAM     XX2 1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED
FORMUL      XX2    C6 H4 N1 O4

RESIDUE   XX3     18
CONECT      O8     2 C2   HO8
CONECT      C2     4 O8   O12  C1   C3
CONECT      O12    2 C2   O13
CONECT      O13    2 O12 HO13
CONECT      C1     3 C2   O7   C6
CONECT      O7     1 C1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C5   C3   N9
CONECT      N9     3 C4   O10  O11
CONECT      O10    1 N9
CONECT      O11    1 N9
CONECT      HO8    1 O8
CONECT     HO13    1 O13
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H31    1 C3
END   
HET    XX3             18
HETNAM     XX3 (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,
HETNAM   2 XX3 5-DIENE
FORMUL      XX3    C6 H5 N1 O6

RESIDUE   XX5     51
CONECT      O1     1 C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     2 C2   HO1
CONECT      C4     4 C2   C5   N9   HC4
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7   C8   HC6
CONECT      C7     4 C6  HC71 HC72 HC73
CONECT      C8     4 C6  HC81 HC82 HC83
CONECT      N9     3 C4   C10  HN9
CONECT      C10    4 N9   C11  C14  H10
CONECT      C11    3 C10  O12  O13
CONECT      O12    2 C11  H12
CONECT      O13    1 C11
CONECT      C14    4 C10  C15 H141 H142
CONECT      C15    3 C14  C16  N19
CONECT      C16    3 C15  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  H18
CONECT      N19    3 C15  C18  C20
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22 CL24  C25
CONECT     CL24    1 C23
CONECT      C25    3 C23  C27  H25
CONECT      C26    3 C21  C27  H26
CONECT      C27    3 C25  C26 CL28
CONECT     CL28    1 C27
CONECT      HC4    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HC6    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
xxCONECT      H12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HO1    1 O3
END   
HET    XX5             51
HETSYN     XX5 MLN-4760
HETNAM     XX5 (S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-IMIDAZ
HETNAM   2 XX5 OL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID
FORMUL      XX5    C19 H23 Cl2 N3 O4

RESIDUE   XXP     18
CONECT      O8     1 N7
CONECT      N7     3 O8   O9   C5
CONECT      O9     1 N7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O10  H6
CONECT      O10    2 C6  HO10
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O11  C1
CONECT      O11    1 C2
CONECT      C1     3 C2   O12  O13
CONECT      O12    1 C1
CONECT      O13    2 C1  HO13
CONECT      H6     1 C6
CONECT     HO10    1 O10
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HO13    1 O13
END   
HET    XXP             18
HETNAM     XXP 2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIENOIC ACID
FORMUL      XXP    C6 H5 N1 O6

RESIDUE   XXX     48
CONECT      O3     2 C4   HO3
CONECT      C4     4 O3   C5   C9   H4
CONECT      C5     4 C4   O4   C6   H5
CONECT      O4     2 C5   HO4
CONECT      C6     4 C5   N1   C7   H6
CONECT      N1     3 C6  HN11 HN12
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N2   C9   H8
CONECT      N2     3 C8  HN21 HN22
CONECT      C9     4 C4   C8   O5   H9
CONECT      O5     2 C9   C10
CONECT      C10    4 O5   O6   C15  H10
CONECT      O6     2 C10  C11
CONECT      C11    4 O6   C12  C13  H11
CONECT      C12    4 C11  N3  H121 H122
CONECT      N3     3 C12 HN31 HN32
CONECT      C13    4 C11  O7   C14  H13
CONECT      O7     2 C13  HO7
CONECT      C14    4 C13  O8   C15  H14
CONECT      O8     2 C14  HO8
CONECT      C15    4 C10  C14  N4   H15
CONECT      N4     3 C15 HN41 HN42
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H13    1 C13
CONECT      HO7    1 O7
CONECT      H14    1 C14
CONECT      HO8    1 O8
CONECT      H15    1 C15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    XXX             48
HETSYN     XXX NEOMYCIN A, NEAMINE
HETNAM     XXX (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DI
HETNAM   2 XXX HYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDR
HETNAM   3 XXX O-2H-PYRAN-3,4-DIOL
FORMUL      XXX    C12 H26 N4 O6

RESIDUE   XXY     36
CONECT      C1     3 N2   N3   CA1
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1 HOG1
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   H3
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  ND1  CD2
CONECT      ND1    2 CG2  CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CE1  CD2  HE2
CONECT      CD2    3 CG2  NE2  HD2
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HOG1    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H3     1 C3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      HD2    1 CD2
END   
HET    XXY             36
HETSYN     XXY CHROMOPHORE THR-HIS-GLY
HETNAM     XXY 4-((1H-IMIDAZOL-4-YL)METHYL)-2-(1-AMINO-2-HYDROXYPROPYL
HETNAM   2 XXY )-1-(2-OXOETHYL)-1H-IMIDAZOL-5-OLATE
FORMUL      XXY    C12 H16 N5 O3 1-

RESIDUE   XY2     36
CONECT      C1     3 C2   N8   C21
CONECT      C2     3 C1   C3   N5
CONECT      C3     3 C2   N7   C4
CONECT      C19    4 C17 H191 H192 H193
CONECT      C17    3 C19  O18  N15
CONECT      O18    1 C17
CONECT      N15    3 C17  C16  C14
CONECT      C16    4 N15 H161 H162 H163
CONECT      C14    4 N15  C13 H141 H142
CONECT      C13    4 C14  N11 H131 H132
CONECT      N11    3 C13  C12  C4
CONECT      C12    4 N11 H121 H122 H123
CONECT      N5     2 C2   O6
CONECT      O6     2 N5   N7
CONECT      N7     2 C3   O6
CONECT      N8     3 C1   O10  O9
CONECT      O10    1 N8
CONECT      O9     1 N8
CONECT      C21    3 C1   C20  H21
CONECT      C20    3 C21  C4   H20
CONECT      C4     3 C3   N11  C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H21    1 C21
CONECT      H20    1 C20
END   
HET    XY2             36
HETNAM     XY2 N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZ
HETNAM   2 XY2 OL-4-YL)ETHYLENEDIAMINE
FORMUL      XY2    C12 H15 N5 O4

RESIDUE   XYA     32
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6  HN61 HN62
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
END   
HET    XYA             32
HETSYN     XYA 9-BETA-D-XYLOFURANOSYL-ADENINE
HETNAM     XYA 2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAH
HETNAM   2 XYA YDRO-FURAN-3,4-DIOL
FORMUL      XYA    C10 H13 N5 O4

RESIDUE   XYD     20
CONECT      C1     3 C2   C6   N
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C1   H1N  H2N
CONECT      C8     4 C5   H81  H82  H83
CONECT      C9     4 C2   H91  H92  H93
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1N    1 N
CONECT      H2N    1 N
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    XYD             20
HETSYN     XYD 2,5-XYLIDINE
HETNAM     XYD 2,5-DIMETHYLANILINE
FORMUL      XYD    C8 H11 N1

RESIDUE   XYF     19
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C4   C2   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   F5   O5   H5
CONECT      F5     1 C5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   O1   H1
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      O1     1 C1
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    XYF             19
HETNAM     XYF 5(R)-5-FLUORO-BETA-D-XYLOPYRANOSYL-ENZYME INTERMEDIATE
FORMUL      XYF    C5 H8 F1 O5 1-

RESIDUE   XYG     34
CONECT      N      2 CA1  HN2
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      CA1    3 N    CB1  C1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      OH     2 CZ   HOH
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 OH   CE2  CE1
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CG2    3 CD2  CD1  CB2
CONECT      CB2    3 CG2  CA2  HB2
CONECT      CA2    3 N2   CB2  C2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HN2    1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HB2    1 CB2
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
END   
HET    XYG             34
HETSYN     XYG CHROMOPHORE (DECARBOXYLATED ASP-TYR-GLY)
HETNAM     XYG [(4Z)-2-[(1Z)-ETHANIMIDOYL]-4-(4-HYDROXYBENZYLIDENE)-5-
HETNAM   2 XYG OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      XYG    C14 H13 N3 O4

RESIDUE   XYH     21
CONECT      O1B    1 C1
CONECT      O1A    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   OH2  C3   H21
CONECT      OH2    2 C2   HO2
CONECT      C3     4 C2   OH3  C4   H31
CONECT      OH3    2 C3   HO3
CONECT      C4     4 C3   OH4  C5   H41
CONECT      OH4    2 C4   HO4
CONECT      C5     3 C4   OH5  N6
CONECT      OH5    1 C5
CONECT      N6     3 C5   OH6  HN6
CONECT      OH6    2 N6   HO6
CONECT      H21    1 C2
CONECT      HO2    1 OH2
CONECT      H31    1 C3
CONECT      HO3    1 OH3
CONECT      H41    1 C4
CONECT      HO4    1 OH4
CONECT      HN6    1 N6
CONECT      HO6    1 OH6
END   
HET    XYH             21
HETNAM     XYH XYLAROHYDROXAMATE
FORMUL      XYH    C5 H8 N1 O7 1-

RESIDUE   XYL     22
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    XYL             22
HETNAM     XYL D-XYLITOL
FORMUL      XYL    C5 H12 O5

RESIDUE   XYP     20
CONECT      O4A    2 C1B HO4A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  O5B H5B1 H5B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT     HO4A    1 O4A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO4B    1 O4B
END   
HET    XYP             20
HETNAM     XYP BETA-D-XYLOPYRANOSE
FORMUL      XYP    C5 H10 O5

RESIDUE   XYS     20
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    XYS             20
HETNAM     XYS XYLOPYRANOSE
FORMUL      XYS    C5 H10 O5

RESIDUE   XYZ     20
CONECT      C4     4 O    C3   C5   H4
CONECT      O      2 C4   C1
CONECT      C1     4 O    C2   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 C3   HO3
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   H5
CONECT      O1     2 C1   HO1
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H5     1 O5
CONECT      HO1    1 O1
END   
HET    XYZ             20
HETNAM     XYZ BETA-D-XYLOFURANOSE
FORMUL      XYZ    C5 H10 O5

RESIDUE    Y      53
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CA   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA     4 N6   CB   CJ   HA
CONECT      CB     4 CA   OB   HB1  HB2
CONECT      OB     2 CB   HB
CONECT      CJ     3 CA   CO   CO'
CONECT      CO     3 CJ   CM   HO
CONECT      CO'    3 CJ   CM'  HO'
CONECT      CM     3 CO   CP   HM
CONECT      CM'    3 CO'  CP   HM'
CONECT      CP     3 CM   CM'  HP
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 N6
CONECT      H2     1 C2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB     1 OB
CONECT      HO     1 CO
CONECT      HO'    1 CO'
CONECT      HM     1 CM
CONECT      HM'    1 CM'
CONECT      HP     1 CP
END   
HET    Y               53
HETNAM     Y   2'-DEOXY-N6-(S)STYRENE OXIDE ADENOSINE MONOPHOSPHATE
FORMUL      Y      C18 H22 N5 O7 P1

RESIDUE    Y1      1
END   
HET    Y1               1
HETNAM     Y1  YTTRIUM ION
FORMUL      Y1     Y1 2+

RESIDUE   Y12     48
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   O27  C11
CONECT      O27    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  O23  C16
CONECT      O23    2 C17  C24
CONECT      C24    3 O23  O26  C25
CONECT      O26    1 C24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C16    3 C17  O19  C15
CONECT      O19    2 C16  C20
CONECT      C20    3 O19  O22  C21
CONECT      O22    1 C20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    Y12             48
HETNAM     Y12 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1
HETNAM   2 Y12 ,2-PHENYLENE DIACETATE
FORMUL      Y12    C21 H21 N1 O5

RESIDUE   Y13     39
CONECT      C2     3 O16  C1   C3
CONECT      O16    2 C2   H16
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C7   C4
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   C11  O27
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O19  C17
CONECT      O19    2 C16  H19
CONECT      C17    3 C16  O23  C18
CONECT      O23    2 C17  H23
CONECT      C18    3 C13  C17  H18
CONECT      O27    1 C10
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H16    1 O16
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 O19
CONECT      H23    1 O23
CONECT      H18    1 C18
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    Y13             39
HETNAM     Y13 (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHY
HETNAM   2 Y13 L]ACRYLAMIDE
FORMUL      Y13    C17 H17 N1 O4

RESIDUE   Y27     39
CONECT      O23    1 C22
CONECT      C22    3 O23  C31  N21
CONECT      C31    4 C22  C36  C32  H31
CONECT      C36    4 C31  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33  C41  H34
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C31  C33 H321 H322
CONECT      C41    4 C34  C42  N43  H41
CONECT      C42    4 C41 H421 H422 H423
CONECT      N43    3 C41 H431 H432
CONECT      N21    3 C22  C14  H21
CONECT      C14    3 N21  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N11  H16
CONECT      N11    2 C16  C12
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      H31    1 C31
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H34    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT      H21    1 N21
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    Y27             39
HETNAM     Y27 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECAR
HETNAM   2 Y27 BOXAMIDE
FORMUL      Y27    C14 H21 N3 O1

RESIDUE    Y3     34
CONECT      C1     3 C2   C6   O23
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N15
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  S19
CONECT      C10    3 C5   C9   H10
CONECT      S11    4 C3   O12  O13  O14
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      O14    2 S11  HO4
CONECT      N15    3 C7   C16  HN5
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16 H181 H182 H183
CONECT      S19    4 C9   O20  O21  O22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      O22    2 S19  HO2
CONECT      O23    2 C1   HO3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      HO4    1 O14
CONECT      HN5    1 N15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO2    1 O22
CONECT      HO3    1 O23
END   
HET    Y3              34
HETNAM     Y3  4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID
FORMUL      Y3     C12 H11 N1 O8 S2

RESIDUE    YB      1
END   
HET    YB               1
HETNAM     YB  YTTERBIUM (III) ION
FORMUL      YB     Yb1 3+

RESIDUE   YBH     68
CONECT      O39    1 C31
CONECT      C31    3 O39  C17  H31
CONECT      C17    4 C31  C12  N4   H17
CONECT      C12    4 C17  C6  H121 H122
CONECT      C6     3 C12  O38  O36
CONECT      O38    1 C6
CONECT      O36    2 C6   H36
CONECT      N4     3 C17  C18  HN4
CONECT      C18    3 N4   O35  C8
CONECT      O35    1 C18
CONECT      C8     4 C18  C28  C11  H8
CONECT      C28    3 C8   S41  C9
CONECT      S41    2 C28  C7
CONECT      C9     3 C28  C15  H9
CONECT      C15    3 C9   C7   H15
CONECT      C7     3 S41  C15  H7
CONECT      C11    4 C8   C25 H111 H112
CONECT      C25    4 C11  C13 H251 H252
CONECT      C13    4 C25  C14 H131 H132
CONECT      C14    4 C13  N3  H141 H142
CONECT      N3     3 C14  C33  HN3
CONECT      C33    3 N3   O37  C16
CONECT      O37    1 C33
CONECT      C16    3 C33  C20  C24
CONECT      C20    3 C16  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O34
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C16  C23  H24
CONECT      O34    2 C22  C26
CONECT      C26    3 O34  C27  N2
CONECT      C27    3 C26  N1   H27
CONECT      N1     2 C27  C29
CONECT      N2     2 C26  C30
CONECT      C30    3 N2   C29  C5
CONECT      C29    3 N1   C30  C10
CONECT      C10    3 C29  C32  H10
CONECT      C32    3 C10  C19  H32
CONECT      C19    3 C32  C5   H19
CONECT      C5     3 C30  C19  H5
CONECT      H31    1 C31
CONECT      H17    1 C17
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H36    1 O36
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN3    1 N3
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H10    1 C10
CONECT      H32    1 C32
CONECT      H19    1 C19
CONECT      H5     1 C5
END   
HET    YBH             68
HETNAM     YBH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIO
HETNAM   2 YBH PHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID
FORMUL      YBH    C29 H28 N4 O6 S1

RESIDUE   YBT     34
CONECT      O1     3 Y1   C2   HO1
CONECT      O2     3 Y1   C3   HO2
CONECT      O3     2 C4   HO3
CONECT      O4     3 Y1   C6   HO4
CONECT      O5     3 Y1   C8   HO5
CONECT      N1     4 Y1   C1   C5   C7
CONECT      C1     4 N1   C2   C3   C4
CONECT      C2     4 O1   C1   H21  H22
CONECT      C3     4 O2   C1   H31  H32
CONECT      C4     4 O3   C1   H41  H42
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 O4   C5   H61  H62
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 O5   C7   H81  H82
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    YBT             34
HETNAM     YBT BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDROXYMETHYL)METHANE YT
HETNAM   2 YBT TRIUM
FORMUL      YBT    C8 H19 N1 O5 Y1

RESIDUE   YCM     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD2  HD3
CONECT      CE     3 CD   OZ1  NZ2
CONECT      OZ1    1 CE
CONECT      NZ2    3 CE  HZ21 HZ22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT     HZ21    1 NZ2
CONECT     HZ22    1 NZ2
CONECT      HXT    1 OXT
END   
HET    YCM             21
HETSYN     YCM CYSTEINE-S-ACETAMIDE
HETNAM     YCM S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE
FORMUL      YCM    C5 H10 N2 O3 S1

RESIDUE   YE1    102
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  HC2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  HC8
CONECT      N9A    3 C4A  C8A  C1'
CONECT      C1'    4 N9A  C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3'
CONECT      P3'    4 O3'  O7A  O8A  O9A
CONECT      O7A    1 P3'
CONECT      O8A    2 P3' HAO8
CONECT      O9A    2 P3' HAO9
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1A
CONECT      P1A    4 O5'  O1A  O2A  O3A
CONECT      O1A    2 P1A HAO1
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A HAO4
CONECT      O5A    1 P2A
CONECT      O6A    2 P2A  C12
CONECT      C11    4 C12  C14  C13  C10
CONECT      C12    4 O6A  C11 H121 H122
CONECT      C14    4 C11 H141 H142 H143
CONECT      C13    4 C11 H131 H132 H133
CONECT      C10    4 C11  O10  C9P  H10
CONECT      O10    2 C10 HO10
CONECT      C9P    3 C10  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P HPN8
CONECT      C7P    4 N8P  C6P HC71 HC72
CONECT      C6P    4 C7P  C5P HC61 HC62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P HPN4
CONECT      C3P    4 N4P  C2P HC31 HC32
CONECT      C2P    4 C3P  NAA HC21 HC22
CONECT      OAD    1 CAB
CONECT      CAB    3 OAD  NAA  CAC
CONECT      NAA    3 C2P  CAB HNAA
CONECT      CAC    4 CAB  CAF HAC1 HAC2
CONECT      CAF    3 CAC  CAG  CAE
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAE    3 CAF  CAJ  HAE
CONECT      CAJ    3 CAE  OAL  CAI
CONECT      OAL    2 CAJ HOAL
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAG  CAI  OAK
CONECT      OAK    2 CAH HOAK
CONECT      HC2    1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      HC8    1 C8A
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
xxCONECT     HAO8    1 O8A
xxCONECT     HAO9    1 O9A
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HAO1    1 O1A
xxCONECT     HAO4    1 O4A
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT     HPN8    1 N8P
CONECT     HC71    1 C7P
CONECT     HC72    1 C7P
CONECT     HC61    1 C6P
CONECT     HC62    1 C6P
CONECT     HPN4    1 N4P
CONECT     HC31    1 C3P
CONECT     HC32    1 C3P
CONECT     HC21    1 C2P
CONECT     HC22    1 C2P
CONECT     HNAA    1 NAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT     HOAL    1 OAL
CONECT      HAI    1 CAI
CONECT     HOAK    1 OAK
END   
HET    YE1            102
HETNAM     YE1 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P
HETNAM   2 YE1 HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2-
HETNAM   3 YE1 {[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOP
HETNAM   4 YE1 ROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROG
HETNAM   5 YE1 EN DIPHOSPHATE
FORMUL      YE1    C29 H43 N8 O19 P3

RESIDUE   YF1     18
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   N1   N3
CONECT      N1     2 C2   C3
CONECT      C3     3 N1   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     3 C4   N2   N3
CONECT      N2     3 C6  HN21 HN22
CONECT      N3     2 C2   C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    YF1             18
HETNAM     YF1 2,5-DIMETHYLPYRIMIDIN-4-AMINE
FORMUL      YF1    C6 H9 N3

RESIDUE   YF3     30
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C4   HN3
CONECT      C4     4 N3   CM4  C2   H4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      S1     2 C2   HS1
CONECT      C2     4 C4   S1   H21  H22
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HS1    1 S1
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    YF3             30
HETNAM     YF3 2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPAN
HETNAM   2 YF3 E-1-THIOL
FORMUL      YF3    C9 H16 N4 S1

RESIDUE   YF4     29
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C4     4 CM4  N3   H41  H42
CONECT      N3     3 C7'  C4   C2
CONECT      C2     4 N3   H21  H22  H23
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    YF4             29
HETNAM     YF4 5-{[ETHYL(METHYL)AMINO]METHYL}-2-METHYL-5,6-DIHYDROPYRI
HETNAM   2 YF4 MIDIN-4-AMINE
FORMUL      YF4    C9 H16 N4

RESIDUE    YG     69
CONECT      N1     3 C2   C6   C12
CONECT      N2     2 C2   C11
CONECT      C2     3 N1   N2   N3
CONECT      N3     3 C2   C3   C4
CONECT      C3     4 N3   H31  H32  H33
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C10    4 C11 H101 H102 H103
CONECT      C11    3 N2   C10  C12
CONECT      C12    3 N1   C11  C13
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  N20  H15
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  C19
CONECT      C19    4 O18 H191 H192 H193
CONECT      N20    3 C15  C21  HN2
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23 H241 H242 H243
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HN2    1 N20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    YG              69
HETSYN     YG  Y-BASE; 1H-IMIDAZO(1,2-ALPHA)PURINE-7-BUTANOIC ACID,4,9
HETSYN   2 YG  -DIHYDRO-ALPHA-((METHOXYCARBONYL)AMINO)-4,6-DIMETHYL-9-
HETSYN   3 YG  OXO-METHYL ESTER
HETNAM     YG  WYBUTOSINE
FORMUL      YG     C21 H29 N6 O12 P1

RESIDUE    YH      4
CONECT      Y      1 O1
CONECT      O1     3 Y    H1   H2
CONECT      H1     1 O1
CONECT      H2     1 O1
END   
HET    YH               4
HETNAM     YH  YTTRIUM ION, 1 WATER COORDINATED
FORMUL      YH     H2 O1 Y1 2+

RESIDUE   YLL     27
CONECT      O5     2 C7   H5
CONECT      C7     4 O5   C5   C1   H7
CONECT      C5     4 C7   C6   C4   HA
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HB
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HC
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HD
CONECT      C1     4 C7   C2   OXT  H1
CONECT      OXT    2 C1   HXT
CONECT      H5     1 O5
CONECT      H7     1 C7
CONECT      HA     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H4     1 C4
CONECT      H6     1 O6
CONECT      HB     1 O4
CONECT      H3     1 C3
CONECT      HC     1 O3
CONECT      H2     1 C2
CONECT      HD     1 O2
CONECT      HXT    1 OXT
CONECT      H1     1 C1
END   
HET    YLL             27
HETNAM     YLL (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,
HETNAM   2 YLL 4,5-PENTOL
FORMUL      YLL    C7 H14 O6

RESIDUE   YMA     66
CONECT      O8     1 C2
CONECT      C2     3 O8   O7   C1
CONECT      O7     2 C2   HO7
CONECT      C1     4 C2   N1   H11  H12
CONECT      N1     3 C1   C10  C3
CONECT      C10    4 N1   C11 H101 H102
CONECT      C11    4 C10  N3  H111 H112
CONECT      N3     3 C11  C14  C12
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    3 C14  N5   O6
CONECT      N5     3 C15  C16  HN5
CONECT      C16    4 N5   C18 H161 H162
CONECT      C18    4 C16  S2  H181 H182
CONECT      S2     2 C18  HS2
CONECT      O6     1 C15
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    3 C12  O4   O3
CONECT      O4     2 C13  HO4
CONECT      O3     1 C13
CONECT      C3     4 N1   C4   H31  H32
CONECT      C4     4 C3   N2   H41  H42
CONECT      N2     3 C4   C5   C7
CONECT      C5     4 N2   C6   H51  H52
CONECT      C6     3 C5   O2   O1
CONECT      O2     1 C6
CONECT      O1     2 C6   HO1
CONECT      C7     4 N2   C8   H71  H72
CONECT      C8     3 C7   O5   N4
CONECT      O5     1 C8
CONECT      N4     3 C8   C9   HN4
CONECT      C9     4 N4   C17  H91  H92
CONECT      C17    4 C9   S1  H171 H172
CONECT      S1     2 C17  HS1
CONECT      HO7    1 O7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN5    1 N5
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HS2    1 S2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN4    1 N4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HS1    1 S1
END   
HET    YMA             66
HETNAM     YMA 7,10,13-TRI(CARBOXYMETHYL)-5,15-DIOXO-4,7,10,13,16-PENT
HETNAM   2 YMA AAZA-1,19-DITHIANONADECANE
FORMUL      YMA    C18 H33 N5 O8 S2

RESIDUE   YML     40
CONECT      C8     4 C7   C9   CAA  H8
CONECT      C4     4 C3   C5   CAC  H4
CONECT      C3     3 C4   C2   OC3
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   CAB  H6
CONECT      C2     4 C3   P1   H21  H22
CONECT      C5     4 C4   C6   OC5  H5
CONECT      C9     4 C8   OC9  H91  H92
CONECT      P1     4 C2   O1P  O2P  HP1
CONECT      O1P    2 P1  HO1P
CONECT      O2P    1 P1
CONECT      OC3    1 C3
CONECT      CAC    4 C4  HAC1 HAC2 HAC3
CONECT      OC5    2 C5  HOC5
CONECT      CAB    4 C6  HAB1 HAB2 HAB3
CONECT      CAA    4 C8  HAA1 HAA2 HAA3
CONECT      OC9    2 C9  HOC9
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HP1    1 P1
xxCONECT     HO1P    1 O1P
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HOC5    1 OC5
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HOC9    1 OC9
END   
HET    YML             40
HETNAM     YML [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL
HETNAM   2 YML ]PHOSPHONIC ACID
FORMUL      YML    C11 H23 O5 P1

RESIDUE   YMP     59
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   HOH
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 CA   O    N3P
CONECT      O      1 C
CONECT      N3P    3 C    P    H3P
CONECT      P      4 N3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      O2'    2 C2'  H1
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   H3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      H3P    1 N3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 O2'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
END   
HET    YMP             59
HETSYN     YMP TYROSYL-ADENYLATE ANALOGUE, TYR-AMP ANALOGUE
HETNAM     YMP O-(ADENOSINE-5'-O-YL)-N-(L-TYROSYL)PHOSPHORAMIDATE
FORMUL      YMP    C19 H24 N7 O8 P1

RESIDUE   YOF     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   F
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      F      1 CE1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH     1 OH
END   
HET    YOF             24
HETNAM     YOF 3-FLUOROTYROSINE
FORMUL      YOF    C9 H10 F1 N1 O3

RESIDUE   YOK     48
CONECT      O1A    2 CGA  H1A
CONECT      CGA    3 O1A  O2A  CBA
CONECT      O2A    1 CGA
CONECT      CBA    4 CGA  CAA HBA1 HBA2
CONECT      CAA    4 CBA  CC5 HAA1 HAA2
CONECT      CC5    3 CAA  CC4  CC6
CONECT      CC4    3 CC5  CC3  HC4
CONECT      CC3    3 CC4  CC2  HC3
CONECT      CC2    3 CC3  NB   CC1
CONECT      NB     3 CC2  FE   CB
CONECT      FE     4 NB   OB   OA   NA
CONECT      OB     2 FE   CB2
CONECT      CB2    3 OB   CB1  CB3
CONECT      CB1    3 CB2  CB6  CB
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB5    3 CB6  CB4  HB5
CONECT      CB4    3 CB5  CB3  HB4
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB     3 NB   CB1  HB
CONECT      OA     2 FE   CA2
CONECT      CA2    3 OA   CA3  CA1
CONECT      CA3    3 CA2  CA4  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA5  CA1  HA6
CONECT      CA1    3 CA2  CA6  CA
CONECT      CA     3 CA1  NA   HA
CONECT      NA     3 FE   CA   CC1
CONECT      CC1    3 CC2  NA   CC6
CONECT      CC6    3 CC5  CC1  HC6
CONECT      H1A    1 O1A
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HC4    1 CC4
CONECT      HC3    1 CC3
CONECT      HB6    1 CB6
CONECT      HB5    1 CB5
CONECT      HB4    1 CB4
CONECT      HB3    1 CB3
CONECT      HB     1 CB
CONECT      HA3    1 CA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HA     1 CA
CONECT      HC6    1 CC6
END   
HET    YOK             48
HETSYN     YOK SALOPHEN-10-PROPIONATE IRON CHELATE
HETNAM     YOK [[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLID
HETNAM   2 YOK YNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
FORMUL      YOK    C23 H18 Fe1 N2 O4 2+

RESIDUE   YOL     42
CONECT      O2A    2 CAA  H2A
CONECT      CAA    3 O2A  O1A  CC5
CONECT      O1A    1 CAA
CONECT      CC5    3 CAA  CC6  CC4
CONECT      CC6    3 CC5  CC1  HC6
CONECT      CC1    3 CC6  CC2  NA
CONECT      CC2    3 CC1  CC3  NB
CONECT      CC3    3 CC2  CC4  HC3
CONECT      CC4    3 CC5  CC3  HC4
CONECT      NA     3 CC1  CA   FE
CONECT      CA     3 NA   CA1  HA
CONECT      CA1    3 CA   CA6  CA2
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA1  CA3  OA
CONECT      OA     2 CA2  FE
CONECT      FE     4 NA   OA   OB   NB
CONECT      OB     2 FE   CB2
CONECT      CB2    3 OB   CB3  CB1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB5  CB1  HB6
CONECT      CB1    3 CB2  CB6  CB
CONECT      CB     3 CB1  NB   HB
CONECT      NB     3 CC2  FE   CB
CONECT      H2A    1 O2A
CONECT      HC6    1 CC6
CONECT      HC3    1 CC3
CONECT      HC4    1 CC4
CONECT      HA     1 CA
CONECT      HA6    1 CA6
CONECT      HA5    1 CA5
CONECT      HA4    1 CA4
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HB     1 CB
END   
HET    YOL             42
HETSYN     YOL SALOPHEN-10-CARBOXYLATE IRON CHELATE
HETNAM     YOL [[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]
HETNAM   2 YOL BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
FORMUL      YOL    C21 H14 Fe1 N2 O4 2+

RESIDUE   YOM     39
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA5  CA1  HA6
CONECT      CA1    3 CA6  CA   CA2
CONECT      CA     3 CA1  NA   HA
CONECT      NA     3 CA   CC1  FE
CONECT      CC1    3 NA   CC6  CC2
CONECT      CC6    3 CC1  CC5  HC6
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA1  CA3  OA
CONECT      OA     2 CA2  FE
CONECT      FE     4 NA   OA   NB   OB
CONECT      NB     3 FE   CC2  CB
CONECT      CC2    3 CC1  NB   CC3
CONECT      CC3    3 CC2  CC4  HC3
CONECT      CC4    3 CC3  CC5  HC4
CONECT      CC5    3 CC6  CC4  HC5
CONECT      OB     2 FE   CB2
CONECT      CB2    3 OB   CB1  CB3
CONECT      CB1    3 CB2  CB   CB6
CONECT      CB     3 NB   CB1  HB
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB5    3 CB6  CB4  HB5
CONECT      CB4    3 CB5  CB3  HB4
CONECT      CB3    3 CB2  CB4  HB3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HA     1 CA
CONECT      HC6    1 CC6
CONECT      HA3    1 CA3
CONECT      HC3    1 CC3
CONECT      HC4    1 CC4
CONECT      HC5    1 CC5
CONECT      HB     1 CB
CONECT      HB6    1 CB6
CONECT      HB5    1 CB5
CONECT      HB4    1 CB4
CONECT      HB3    1 CB3
END   
HET    YOM             39
HETSYN     YOM SALOPHEN IRON CHELATE
HETNAM     YOM 2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLAT
HETNAM   2 YOM O]](2-)-N,N',O,O']-IRON
FORMUL      YOM    C20 H14 Fe1 N2 O2 2+

RESIDUE   YPA     55
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    3 C3   C12  C14
CONECT      C12    3 C11  N13  C17
CONECT      N13    3 C4   C12  C22
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C22    4 N13  C23 H221 H222
CONECT      C23    4 C22  O26 H231 H232
CONECT      O26    2 C23  C29
CONECT      C29    3 O26  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C39
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C39    4 C32  C40 H391 H392
CONECT      C40    4 C39  C43  O47  H40
CONECT      C43    3 C40  O44  O45
CONECT      O44    2 C43  H44
CONECT      O45    1 C43
CONECT      O47    2 C40  C49
CONECT      C49    4 O47  C50 H491 H492
CONECT      C50    4 C49 H501 H502 H503
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H40    1 C40
xxCONECT      H44    1 O44
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
END   
HET    YPA             55
HETNAM     YPA (S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROP
HETNAM   2 YPA IONIC ACID
FORMUL      YPA    C25 H25 N1 O4

RESIDUE   YRR     24
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P    HO1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' HC51 HC52
CONECT      C4'    4 C5'  N4'  C3'  HC4
CONECT      N4'    3 C4'  C1'  HN4
CONECT      C3'    4 C4'  O3'  C2'  HC3
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' HC21 HC22
CONECT      C1'    4 N4'  C2' HC11 HC12
xxCONECT     HOP3    1 OP3
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
CONECT      HC4    1 C4'
CONECT      HN4    1 N4'
CONECT      HC3    1 C3'
CONECT     HO3'    1 O3'
CONECT     HC21    1 C2'
CONECT     HC22    1 C2'
CONECT     HC11    1 C1'
CONECT     HC12    1 C1'
xxCONECT      HO1    1 OP2
END   
HET    YRR             24
HETNAM     YRR 3-HYDROXY-PYRROLIDIN-2-YLMETHYL-MONOPHOSPHATE GROUP
FORMUL      YRR    C5 H12 N1 O5 P1

RESIDUE   YSA     58
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   HOH
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    NAT
CONECT      O      1 C
CONECT      NAT    3 C    SBI  HAT
CONECT      SBI    4 NAT  OAD  OAE  O5'
CONECT      OAD    1 SBI
CONECT      OAE    1 SBI
CONECT      O5'    2 SBI  C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HAT    1 NAT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    YSA             58
HETSYN     YSA TYROSYLADENYLATE
HETNAM     YSA 5'-O-[N-(L-TYROSYL)SULFAMOYL]ADENOSINE
FORMUL      YSA    C19 H23 N7 O8 S1

RESIDUE   YSH     39
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   N3   C6
CONECT      N3     2 N2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C1   C4   C20
CONECT      C6     3 N2   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  O14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    2 C8   N13
CONECT      N13    1 C12
CONECT      O14    2 C9   C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    3 C5   O21  O22
CONECT      O21    2 C20  H21
CONECT      O22    1 C20
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
xxCONECT      H21    1 O21
END   
HET    YSH             39
HETSYN     YSH Y-700
HETNAM     YSH 1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOX
HETNAM   2 YSH YLIC ACID
FORMUL      YSH    C16 H17 N3 O3

RESIDUE   YT3      1
END   
HET    YT3              1
HETNAM     YT3 YTTRIUM (III) ION
FORMUL      YT3    Y1 3+

RESIDUE   YVN     66
CONECT      OBH    1 PBF
CONECT      PBF    4 OBH  OBI  OBG  OBE
CONECT      OBI    2 PBF HOBI
CONECT      OBG    2 PBF HOBG
CONECT      OBE    2 PBF  CBD
CONECT      CBD    3 OBE  CBC  CBJ
CONECT      CBC    3 CBD  CBB  HBC
CONECT      CBB    3 CBC  CBA  HBB
CONECT      CBJ    3 CBD  CBK  HBJ
CONECT      CBK    3 CBJ  CBA  HBK
CONECT      CBA    3 CBB  CBK  CAZ
CONECT      CAZ    4 CBA  CAF  CAG  HAZ
CONECT      CAF    4 CAZ  CAC  CAG  HAF
CONECT      CAC    3 CAF  OAD  NAB
CONECT      OAD    1 CAC
CONECT      NAB    3 CAC  CAA HNAB
CONECT      CAA    4 NAB HAA1 HAA2 HAA3
CONECT      CAG    4 CAZ  CAF  CAH  HAG
CONECT      CAH    3 CAG  OAI  NAJ
CONECT      OAI    1 CAH
CONECT      NAJ    3 CAH  CAK HNAJ
CONECT      CAK    4 NAJ  CAW  CAL  HAK
CONECT      CAW    4 CAK  CAX  CAY  HAW
CONECT      CAX    4 CAW HAX1 HAX2 HAX3
CONECT      CAY    4 CAW HAY1 HAY2 HAY3
CONECT      CAL    3 CAK  OAM  NAN
CONECT      OAM    1 CAL
CONECT      NAN    3 CAL  CAO HNAN
CONECT      CAO    4 NAN  CAT  CAP  HAO
CONECT      CAT    3 CAO  OAV  NAU
CONECT      OAV    1 CAT
CONECT      NAU    3 CAT HAU1 HAU2
CONECT      CAP    4 CAO  CAQ HAP1 HAP2
CONECT      CAQ    3 CAP  OAS  NAR
CONECT      OAS    1 CAQ
CONECT      NAR    3 CAQ HAR1 HAR2
xxCONECT     HOBI    1 OBI
xxCONECT     HOBG    1 OBG
CONECT      HBC    1 CBC
CONECT      HBB    1 CBB
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT      HAZ    1 CAZ
CONECT      HAF    1 CAF
CONECT     HNAB    1 NAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAG    1 CAG
CONECT     HNAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT      HAW    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT     HNAN    1 NAN
CONECT      HAO    1 CAO
CONECT     HAU1    1 NAU
CONECT     HAU2    1 NAU
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAR1    1 NAR
CONECT     HAR2    1 NAR
END   
HET    YVN             66
HETNAM     YVN N-({(1R,2R,3S)-2-[(METHYLAMINO)CARBONYL]-3-[4-(PHOSPHON
HETNAM   2 YVN OOXY)PHENYL]CYCLOPROPYL}CARBONYL)-L-VALYL-L-ASPARTAMIDE
FORMUL      YVN    C21 H30 N5 O9 P1

RESIDUE   YYG     69
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   C12
CONECT      C2     3 N1   N2   N3
CONECT      N2     2 C2   C11
CONECT      N3     3 C2   C3   C4
CONECT      C3     4 N3   H31  H32  H33
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 C11 H101 H102 H103
CONECT      C11    3 N2   C10  C12
CONECT      C12    3 N1   C11  C13
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  N20  H15
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  C19
CONECT      C19    4 O18 H191 H192 H193
CONECT      N20    3 C15  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23 H241 H242 H243
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HN20    1 N20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    YYG             69
HETSYN     YYG MODIFIED GUANOSINE-5'-PHOSPHATE
HETNAM     YYG 4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,6-DIMETHYL-8-OXO-4,
HETNAM   2 YYG 8-DIHYDRO-3H-1,3,4,5,7A-PENTAAZA-S-INDACEN-YLAMINO-BUTY
HETNAM   3 YYG RIC ACID METHYL ESTER
FORMUL      YYG    C21 H29 N6 O12 P1

RESIDUE   YZ9     27
CONECT      C3     4 C11  H31  H32  H33
CONECT      C11    4 C3   O2  H111 H112
CONECT      O1     1 C12
CONECT      O2     2 C11  C12
CONECT      C6     3 C2   C10  H6
CONECT      C5     3 C2   C9   H5
CONECT      C4     3 C1   C8   H4
CONECT      O3     2 C1   C7
CONECT      C2     3 C6   C5   C1
CONECT      C1     3 C4   O3   C2
CONECT      C7     3 O3   O5   C9
CONECT      C12    3 O1   O2   C9
CONECT      O4     2 C8   HO4
CONECT      O5     1 C7
CONECT      C10    3 C6   C8   H10
CONECT      C9     3 C5   C7   C12
CONECT      C8     3 C4   O4   C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H10    1 C10
END   
HET    YZ9             27
HETNAM     YZ9 7-HYDROXY-2-OXO-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER
FORMUL      YZ9    C12 H10 O5

RESIDUE    Z      32
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT     HOP3    1 OP3
END   
HET    Z               32
HETNAM     Z   ZEBULARINE
FORMUL      Z      C9 H13 N2 O7 P1

RESIDUE   Z23     48
CONECT      C1     3 C2   C6   H29
CONECT      C2     3 C1   C3   C23
CONECT      C3     3 C2   C4   H30
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H31
CONECT      C6     3 C1   C5   H32
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   N9   C11
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C13  O14
CONECT      C11    3 C8   C12  F26
CONECT      C12    3 C11  C13  C27
CONECT      C13    3 C10  C12  F28
CONECT      O14    2 C10  C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C17  H33
CONECT      C17    3 C16  C18  H34
CONECT      C18    3 C17  C19  H35
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H36
CONECT      C21    3 C19  N22  N38
CONECT      N22    3 C21  H39  H46
CONECT      C23    3 C2   N24  N25
CONECT      N24    3 C23  H40  H48
CONECT      N25    3 C23  H41  H47
CONECT      F26    1 C11
CONECT      C27    4 C12  H42  H43  H44
CONECT      F28    1 C13
CONECT      N38    3 C21  H49  H50
CONECT      H29    1 C1
CONECT      H30    1 C3
CONECT      H31    1 C5
CONECT      H32    1 C6
CONECT      H33    1 C16
CONECT      H34    1 C17
CONECT      H35    1 C18
CONECT      H36    1 C20
CONECT      H39    1 N22
CONECT      H46    1 N22
CONECT      H40    1 N24
CONECT      H48    1 N24
CONECT      H41    1 N25
CONECT      H47    1 N25
CONECT      H42    1 C27
CONECT      H43    1 C27
CONECT      H44    1 C27
CONECT      H49    1 N38
CONECT      H50    1 N38
END   
HET    Z23             48
HETSYN     Z23 ZK-805623
HETNAM     Z23 DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE
FORMUL      Z23    C20 H19 F2 N5 O2 2+

RESIDUE   Z34     62
CONECT      C1     3 F1   C2   C6
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   N31
CONECT      C3     3 C2   F2   C4
CONECT      F2     1 C3
CONECT      C4     3 C3   N5   O2
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   O1
CONECT      O11    2 C16  H11
CONECT      O1     2 C6   C11
CONECT      C11    3 O1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 O11  C11  C15
CONECT      C17    3 C13  N11  N12
CONECT      N11    2 C17 H111
CONECT      N12    3 C17 H121 H122
CONECT      O2     2 C4   C21
CONECT      C21    3 O2   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C25  N21  N22
CONECT      N21    3 C27  C30  C28
CONECT      C30    4 N21 H301 H302 H303
CONECT      N22    2 C27  C29
CONECT      C28    4 N21  C29 H281 H282
CONECT      C29    4 N22  C28 H291 H292
CONECT      N31    3 C2   C32  C36
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    3 C32  O34  O35
CONECT      O34    1 C33
CONECT      O35    2 C33  H35
CONECT      C36    4 N31 H361 H362 H363
CONECT      H11    1 O11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H111    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
xxCONECT      H35    1 O35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    Z34             62
HETNAM     Z34 N-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-3,5-DIFL
HETNAM   2 Z34 UORO-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOX
HETNAM   3 Z34 Y]PYRIDIN-4-YL]-N-METHYLGLYCINE
FORMUL      Z34    C25 H24 F2 N6 O5

RESIDUE   Z5A     81
CONECT      N1T    3 C2T  C6T  C1'
CONECT      C2T    3 N1T  O2T  N3T
CONECT      O2T    1 C2T
CONECT      N3T    3 C2T  C4T  H3T
CONECT      C4T    3 N3T  O4T  C5T
CONECT      O4T    1 C4T
CONECT      C5T    3 C4T  C6T  C7T
CONECT      C6T    3 N1T  C5T  H6T
CONECT      C7T    4 C5T H7T1 H7T2 H7T3
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  NA3  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 N1T  O4'  C2'  H1'
CONECT      NA3    2 C3'  N3B
CONECT      N3B    2 NA3  N3C
CONECT      N3C    1 N3B
CONECT      PA     4 O5'  O1P  O2P  OPA
CONECT      O1P    1 PA
CONECT      O2P    1 PA
CONECT      OPA    2 PA   PB
CONECT      PB     4 OPA  O3P  O4P  OPB
CONECT      O3P    1 PB
CONECT      O4P    1 PB
CONECT      OPB    2 PB   PC
CONECT      PC     4 OPB  O5P  O6P  OPC
CONECT      O5P    1 PC
CONECT      O6P    1 PC
CONECT      OPC    2 PC   PD
CONECT      PD     4 OPC  O7P  O8P  OPD
CONECT      O7P    1 PD
CONECT      O8P    1 PD
CONECT      OPD    2 PD   PE
CONECT      PE     4 OPD  O9P  OAP  O5B
CONECT      O9P    1 PE
CONECT      OAP    1 PE
CONECT      O5B    2 PE   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B HO'3
CONECT      C2B    4 C3B  O2'  C1B  H2'
CONECT      O2'    2 C2B HO'2
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      H3T    1 N3T
CONECT      H6T    1 C6T
CONECT     H7T1    1 C7T
CONECT     H7T2    1 C7T
CONECT     H7T3    1 C7T
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2B
CONECT     HO'2    1 O2'
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
END   
HET    Z5A             81
HETNAM     Z5A P1-(5'-ADENOSYL)P5-(5'-(3'AZIDO-3'-DEOXYTHYMIDYL))PENTA
HETNAM   2 Z5A PHOSPHATE
FORMUL      Z5A    C20 H24 N10 O22 P5 5-

RESIDUE   ZAB     35
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA2  HA3
CONECT      CB     3 CA   CG2  CG1
CONECT      CG2    3 CB   CD2  HG2
CONECT      CD2    3 CG2  CE   HD2
CONECT      CE     3 CD2  CD1  HE
CONECT      CD1    3 CE   CG1  NG
CONECT      CG1    3 CB   CD1  HG1
CONECT      NG     2 CD1  NI
CONECT      NI     2 NG   CI
CONECT      CI     3 NI   CJ2  CJ1
CONECT      CJ2    3 CI   CK2  HJ2
CONECT      CK2    3 CJ2  CL   HK2
CONECT      CL     3 CK2  CK1  HL
CONECT      CK1    3 CL   CJ1  CM
CONECT      CJ1    3 CI   CK1  HJ1
CONECT      CM     4 CK1  C    HM2  HM3
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HG2    1 CG2
CONECT      HD2    1 CD2
CONECT      HE     1 CE
CONECT      HG1    1 CG1
CONECT      HJ2    1 CJ2
CONECT      HK2    1 CK2
CONECT      HL     1 CL
CONECT      HJ1    1 CJ1
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HXT    1 OXT
END   
HET    ZAB             35
HETNAM     ZAB (3-{(Z)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC A
HETNAM   2 ZAB CID
FORMUL      ZAB    C15 H15 N3 O2

RESIDUE   ZAF     60
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      C2A    4 C2   CP1 H2A1 H2A2
CONECT      C2     4 C1   C2A  O3   H2
CONECT      CP1    3 C2A  CP2  CP6
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  CP4  HP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP4  CP6  HP5
CONECT      CP6    3 CP1  CP5  HP6
CONECT      O3     2 C2   P3
CONECT      P3     4 O3   O3A  O3B  C4
CONECT      O3A    1 P3
CONECT      O3B    2 P3  HOB3
CONECT      C4     4 P3   C4A  N5   H4
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   O6   C7
CONECT      O6     1 C6
CONECT      C7     4 C6   C7A  N8   H7
CONECT      C7A    4 C7  H7A1 H7A2 H7A3
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O9   O10
CONECT      O9     1 C9
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C1X H111 H112
CONECT      C1X    3 C11  C2X  C6X
CONECT      C2X    3 C1X  C3X HP2'
CONECT      C3X    3 C2X  C4X HP3'
CONECT      C4X    3 C3X  C5X HP4'
CONECT      C5X    3 C4X  C6X HP5'
CONECT      C6X    3 C1X  C5X HP6'
CONECT     HOB1    1 O1B
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      H2     1 C2
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      HP6    1 CP6
xxCONECT     HOB3    1 O3B
CONECT      H4     1 C4
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HP2'    1 C2X
CONECT     HP3'    1 C3X
CONECT     HP4'    1 C4X
CONECT     HP5'    1 C5X
CONECT     HP6'    1 C6X
END   
HET    ZAF             60
HETNAM     ZAF O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL
HETNAM   2 ZAF )HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID
FORMUL      ZAF    C22 H27 N2 O8 P1

RESIDUE   ZAH     43
CONECT      C1     3 O2   O20  C3
CONECT      O2     1 C1
CONECT      O20    2 C1   H20
CONECT      C3     4 C1   C4   N7   H3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   N7  H6C1 H6C2
CONECT      N7     3 C3   C6   C8
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    4 C8   C11  N14  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N14    3 C10  C15  H14
CONECT      C15    3 N14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  HA
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      H20    1 O20
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H14    1 N14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HA     1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    ZAH             43
HETSYN     ZAH Z-ALA PROLINAL
HETNAM     ZAH N-[(BENZYLOXY)CARBONYL]-L-ALANYL-L-PROLINE
FORMUL      ZAH    C16 H20 N2 O5

RESIDUE   ZAM     54
CONECT      C13    4 C02  N16 H131 H132
CONECT      C21    3 N16  O22  C23
CONECT      C27    3 C04  N28  O29
CONECT      C30    4 N28  C37 H301 H302
CONECT      C33    4 N28 H331 H332 H333
CONECT      C01    3 C02  C06  N10
CONECT      C02    3 C13  C01  C03
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C27  C03  C05
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      N10    3 C01 H101 H102
CONECT      N16    3 C13  C21  C17
CONECT      C17    4 N16 H171 H172 H173
CONECT      O22    1 C21
CONECT      C23    4 C21 H231 H232 H233
CONECT      N28    3 C27  C30  C33
CONECT      O29    1 C27
CONECT      C37    3 C30  C38  N41
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C47
CONECT      C40    3 C39  N41  C51
CONECT      N41    3 C37  C40  C43
CONECT      C43    4 N41 H431 H432 H433
CONECT      C47    3 C39  C48  H47
CONECT      C48    3 C47  C52  H48
CONECT      C51    3 C40  C52  H51
CONECT      C52    3 C48  C51  H52
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H38    1 C38
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H51    1 C51
CONECT      H52    1 C52
END   
HET    ZAM             54
HETNAM     ZAM 3-[(ACETYL-METHYL-AMINO)-METHYL]-4-AMINO-N-METHYL-N-(1-
HETNAM   2 ZAM METHYL-1H-INDOL-2-YLMETHYL)-BENZAMIDE
FORMUL      ZAM    C22 H26 N4 O2

RESIDUE   ZAP     43
CONECT      C1     3 C2   N1   N2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C5   N3   P    H8
CONECT      C9     3 N3   O3   O4
CONECT      C10    4 C11  O4  H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1     2 C1   HN1
CONECT      N2     3 C1  HN21 HN22
CONECT      N3     3 C8   C9   HN3
CONECT      O3     1 C9
CONECT      O4     2 C9   C10
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      P      4 C8   O1P  O2P  O3P
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    ZAP             43
HETSYN     ZAP Z-AMIDINOPHENYLMETHANE-PHOSPHONATE
HETNAM     ZAP [N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PH
HETNAM   2 ZAP OSPHONATE
FORMUL      ZAP    C16 H18 N3 O5 P1

RESIDUE   ZAR     29
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C7
CONECT      N3     3 C2   N4   HN3
CONECT      N4     2 N3   C5
CONECT      C5     3 N4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  O18
CONECT      C11    3 C10  C12  O15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 O15  F16  F17  H14
CONECT      O15    2 C11  C14
CONECT      F16    1 C14
CONECT      F17    1 C14
CONECT      O18    2 C10  C19
CONECT      C19    4 O18 H191 H192 H193
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    ZAR             29
HETNAM     ZAR 6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-O
HETNAM   2 ZAR NE
FORMUL      ZAR    C12 H10 F2 N2 O3

RESIDUE   ZD6     54
CONECT      CAK    4 CAM  CBC HAK1 HAK2
CONECT      CAM    4 CAK  NBD HAM1 HAM2
CONECT      NBD    3 CAM  CAB  CAN
CONECT      CAB    4 NBD HAB1 HAB2 HAB3
CONECT      CAN    4 NBD  CAL HAN1 HAN2
CONECT      CAL    4 CAN  CBC HAL1 HAL2
CONECT      CBC    4 CAK  CAL  CAO  HBC
CONECT      CAO    4 CBC  OAT HAO1 HAO2
CONECT      OAT    2 CAO  CAY
CONECT      CAY    3 OAT  CAI  CAX
CONECT      CAI    3 CAY  C4   HAI
CONECT      CAX    3 CAY  OAS  CAJ
CONECT      OAS    2 CAX  CAA
CONECT      CAA    4 OAS HAA1 HAA2 HAA3
CONECT      CAJ    3 CAX  C5   HAJ
CONECT      C5     3 CAJ  C4   C6
CONECT      C4     3 CAI  C5   N3
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAR
CONECT      NAR    2 C6   CAW
CONECT      CAW    3 NAR  CAF  CAV
CONECT      CAF    3 CAW  CAE  HAF
CONECT      CAE    3 CAF  CAU  HAE
CONECT      CAU    3 CAE  BR   CAH
CONECT      BR     1 CAU
CONECT      CAH    3 CAU  CAV  HAH
CONECT      CAV    3 CAW  CAH  FAC
CONECT      FAC    1 CAV
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HBC    1 CBC
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAI    1 CAI
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAJ    1 CAJ
CONECT      H3     1 N3
CONECT      H2     1 C2
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
END   
HET    ZD6             54
HETNAM     ZD6 4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDI
HETNAM   2 ZD6 N-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE
FORMUL      ZD6    C22 H24 Br1 F1 N4 O2

RESIDUE   ZDP     30
CONECT      OAE    2 CAP HOAE
CONECT      CAP    3 OAE  OAG  CAS
CONECT      OAG    1 CAP
CONECT      CAS    4 CAP  NAB  CAK  HAS
CONECT      NAB    3 CAS HAB1 HAB2
CONECT      CAK    4 CAS  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAM HAJ1 HAJ2
CONECT      CAM    4 CAJ  CAT HAM1 HAM2
CONECT      CAT    4 CAM  NAC  CAQ  CAN
CONECT      NAC    3 CAT HAC1 HAC2
CONECT      CAQ    3 CAT  OAH  OAF
CONECT      OAH    2 CAQ HOAH
CONECT      OAF    1 CAQ
CONECT      CAN    4 CAT HAN1 HAN2 HAN3
CONECT     HOAE    1 OAE
CONECT      HAS    1 CAS
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
xxCONECT     HOAH    1 OAH
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
END   
HET    ZDP             30
HETNAM     ZDP (2S,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID
FORMUL      ZDP    C8 H16 N2 O4

RESIDUE   ZDR     30
CONECT      CAN    4 CAT HAN1 HAN2 HAN3
CONECT      CAT    4 CAN  NAC  CAQ  CAM
CONECT      NAC    3 CAT HAC1 HAC2
CONECT      CAQ    3 CAT  OAF  OAH
CONECT      OAF    2 CAQ HOAF
CONECT      OAH    1 CAQ
CONECT      CAM    4 CAT  CAJ HAM1 HAM2
CONECT      CAJ    4 CAM  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAS HAK1 HAK2
CONECT      CAS    4 CAK  NAB  CAP  HAS
CONECT      NAB    3 CAS HAB1 HAB2
CONECT      CAP    3 CAS  OAE  OAG
CONECT      OAE    2 CAP HOAE
CONECT      OAG    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
xxCONECT     HOAF    1 OAF
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAS    1 CAS
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
xxCONECT     HOAE    1 OAE
END   
HET    ZDR             30
HETNAM     ZDR (2R,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID
FORMUL      ZDR    C8 H16 N2 O4

RESIDUE   ZDU     44
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  C5G H5B1 H5B2
CONECT      C5G    4 C5B  N5D H5G1 H5G2
CONECT      N5D    3 C5G H5D1 H5D2
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5G1    1 C5G
CONECT     H5G2    1 C5G
CONECT     H5D1    1 N5D
CONECT     H5D2    1 N5D
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    ZDU             44
HETNAM     ZDU 5-(3-AMINOPROPYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      ZDU    C12 H20 N3 O8 P1

RESIDUE   ZEA     29
CONECT      O16    2 C14  H16
CONECT      C14    4 O16  C13 H141 H142
CONECT      C13    3 C14  C15  C12
CONECT      C15    4 C13 H151 H152 H153
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  N10 H111 H112
CONECT      N10    3 C11  C6   H10
CONECT      C6     3 N10  C5   N1
CONECT      C5     3 C6   N9   C4
CONECT      N9     2 C5   C8
CONECT      C4     3 C5   N7   N3
CONECT      N7     3 C4   C8   H7
CONECT      C8     3 N9   N7   H8
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      H16    1 O16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 N10
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT      H2     1 C2
END   
HET    ZEA             29
HETSYN     ZEA TRANS-ZEATIN
HETNAM     ZEA (2Z)-2-METHYL-4-(9H-PURIN-6-YLAMINO)-2-BUTEN-1-OL
FORMUL      ZEA    C10 H13 N5 O1

RESIDUE   ZEB     31
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  HO5
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HO5    1 O5'
END   
HET    ZEB             31
HETNAM     ZEB 4-HYDROXY-3,4-DIHYDRO-ZEBULARINE
FORMUL      ZEB    C9 H14 N2 O6

RESIDUE   ZEC     20
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   S8   C5
CONECT      S8     2 C6   C9
CONECT      C9     3 S8   S11  N10
CONECT      S11    4 C9   N14  O13  O12
CONECT      N14    3 S11 H141 H142
CONECT      O13    1 S11
CONECT      O12    1 S11
CONECT      N10    2 C9   C5
CONECT      C5     3 C6   N10  C4
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    ZEC             20
HETNAM     ZEC 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE
FORMUL      ZEC    C7 H6 N2 O3 S2

RESIDUE   ZED     40
CONECT      CZ1    3 CZ2  CZ6  HZ1
CONECT      CZ2    3 CZ1  CZ3  SZ1
CONECT      CZ3    3 CZ2  CZ4  HZ3
CONECT      CZ4    3 CZ3  CZ5  HZ4
CONECT      CZ5    3 CZ4  CZ6  HZ5
CONECT      CZ6    3 CZ1  CZ5  HZ6
CONECT      CZ7    4 CZ8  CZ9  NZ1  HZ7
CONECT      CZ8    3 CZ7  OZ1  OZ2
CONECT      CZ9    4 CZ7  CZA HZ91 HZ92
CONECT      CZA    4 CZ9  CZB  SZ1 H100
CONECT      CZB    4 CZA  NZ1 H111 H112
CONECT      CZC    4 CZD H121 H122 H123
CONECT      CZD    4 CZC  CZE  CZF H133
CONECT      CZE    3 CZD  OZ3  NZ1
CONECT      CZF    4 CZD  SZ2 H151 H152
CONECT      OZ1    2 CZ8 HOZ1
CONECT      OZ2    1 CZ8
CONECT      OZ3    1 CZE
CONECT      NZ1    3 CZ7  CZB  CZE
CONECT      SZ1    2 CZ2  CZA
CONECT      SZ2    2 CZF HSZ2
CONECT      HZ1    1 CZ1
CONECT      HZ3    1 CZ3
CONECT      HZ4    1 CZ4
CONECT      HZ5    1 CZ5
CONECT      HZ6    1 CZ6
CONECT      HZ7    1 CZ7
CONECT     HZ91    1 CZ9
CONECT     HZ92    1 CZ9
CONECT     H100    1 CZA
CONECT     H111    1 CZB
CONECT     H112    1 CZB
CONECT     H121    1 CZC
CONECT     H122    1 CZC
CONECT     H123    1 CZC
CONECT     H133    1 CZD
CONECT     H151    1 CZF
CONECT     H152    1 CZF
xxCONECT     HOZ1    1 OZ1
CONECT     HSZ2    1 SZ2
END   
HET    ZED             40
HETSYN     ZED ZOFENOPRILAT
HETNAM     ZED L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-(
HETNAM   2 ZED PHENYLTHIO)-, 4S
FORMUL      ZED    C15 H19 N1 O3 S2

RESIDUE   ZEM     76
CONECT      ZN     4 NA   NB   NC   ND
CONECT      NA     3 ZN   C1A  C4A
CONECT      NB     3 ZN   C1B  C4B
CONECT      NC     3 ZN   C1C  C4C
CONECT      ND     3 ZN   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  OZ   C4A
CONECT      OZ     2 CHB  HZ
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HZ     1 OZ
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    ZEM             76
HETSYN     ZEM ZN(II)-(20-OXO-PROTOPORPHYRIN IX)
HETNAM     ZEM 20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II)
FORMUL      ZEM    C34 H32 N4 O5 Zn1

RESIDUE   ZEN     61
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 N1   C5   H6
CONECT      C4     3 C3   C5   N7
CONECT      N7     3 C4   C8   C12
CONECT      C8     4 N7   C9   H82  H81
CONECT      C9     4 C8   C10  H92  H91
CONECT      C11    4 C12  C10 H112 H111
CONECT      C12    4 N7   C11 H122 H121
CONECT      C10    4 C9   C11  C13  H10
CONECT      C13    3 C10  O23  N14
CONECT      O23    1 C13
CONECT      N14    3 C13  C15  C19
CONECT      C15    4 N14  C16 H152 H151
CONECT      C16    4 C15  N17 H162 H161
CONECT      C18    4 C19  N17 H182 H181
CONECT      C19    4 N14  C18 H192 H191
CONECT      N17    3 C16  C18  S20
CONECT      S20    4 N17  O21  O22  C24
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C24    3 S20  C25  C33
CONECT      C25    3 C24  C26  H25
CONECT      C33    3 C24  C34  H33
CONECT      C34    3 C33  C27  H34
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C34  C26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C30    3 C31  C29  H30
CONECT      C31    3 C26  C30  H31
CONECT      C29    3 C28  C30 CL32
CONECT     CL32    1 C29
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H10    1 C10
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT      H25    1 C25
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    ZEN             61
HETNAM     ZEN [4-(6-CHLORO-NAPHTHALENE-2-SULFONYL)-PIPERAZIN-1-YL]- (
HETNAM   2 ZEN 3,4,5,6-TETRAHYDRO-2H-[1,4']BIPYRIDINYL-4-YL)- METHANON
HETNAM   3 ZEN E
FORMUL      ZEN    C25 H27 Cl1 N4 O3 S1

RESIDUE   ZES     37
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL6
CONECT      C10    3 C3   N11  O34
CONECT      N11    3 C10  C12  C14
CONECT      C12    3 N11  N13  O33
CONECT      N13    3 C4   C12  C27
CONECT      C14    4 N11  C15 H141 H142
CONECT      C15    3 C14  C18  C22
CONECT      C18    3 C15  C19  F35
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  BR3
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C15  C21  H22
CONECT      CL6    1 C6
CONECT      C27    4 N13  C28 H271 H272
CONECT      C28    3 C27  O31  O32
CONECT      O31    1 C28
CONECT      O32    2 C28  H32
CONECT      O33    1 C12
CONECT      O34    1 C10
CONECT      F35    1 C18
CONECT      BR3    1 C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
xxCONECT      H32    1 O32
END   
HET    ZES             37
HETNAM     ZES [3-(4-BROMO-2-FLUORO-BENZYL)-7-CHLORO-2,4-DIOXO-3,4-DIH
HETNAM   2 ZES YDRO-2H-QUINAZOLIN-1-YL]-ACETIC ACID
FORMUL      ZES    C17 H11 Br1 Cl1 F1 N2 O4

RESIDUE   ZEX     98
CONECT      C6     3 C1   C5   C7
CONECT      C17    4 C1  H171 H172 H173
CONECT      C4     4 C3   C5   H41  H42
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C6   C17  C2   C16
CONECT      C5     3 C6   C4   C18
CONECT      C18    4 C5  H181 H182 H183
CONECT      C16    4 C1  H161 H162 H163
CONECT      O23    2 C23  H1
CONECT      C26    3 C27  C21  C25
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C19  C10
CONECT      C19    4 C9  H191 H192 H193
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C20  C14
CONECT      C20    4 C13 H201 H202 H203
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C35  H15
CONECT      C35    3 C15  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C40  C32
CONECT      C40    4 C33 H401 H402 H403
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C39  C28
CONECT      C39    4 C29 H391 H392 H393
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  H27
CONECT      C21    4 C26  C36  C37  C22
CONECT      C36    4 C21 H361 H362 H363
CONECT      C37    4 C21 H371 H372 H373
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 O23  C22  C24  H23
CONECT      C24    4 C23  C25  C38  H24
CONECT      C25    3 C26  C24  H25
CONECT      C38    4 C24 H381 H382 H383
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H1     1 O23
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    ZEX             98
HETSYN     ZEX ZEAXANTHIN
HETNAM     ZEX (3S,5R,6S,3'S,5'R,6'S) BETA-CAROTENE-3,23-DIOL
FORMUL      ZEX    C40 H56 O2

RESIDUE   ZFB     42
CONECT      N1     3 C1   C9   HN1
CONECT      C1     3 N1   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     4 N1   C10  C12  H9
CONECT      C10    3 C9   O3   C11
CONECT      O3     1 C10
CONECT      C11    4 C10  N2  H111 H112
CONECT      N2     2 C11  N3
CONECT      N3     1 N2
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    ZFB             42
HETNAM     ZFB (3R)-3-{[(BENZYLOXY)CARBONYL]AMINO}-2-OXO-4-PHENYLBUTAN
HETNAM   2 ZFB E-1-DIAZONIUM
FORMUL      ZFB    C18 H18 N3 O3 1+

RESIDUE   ZH3      7
CONECT      ZN     3 OH1  OH2  OH3
CONECT      OH1    2 ZN   HH1
CONECT      OH2    2 ZN   HH2
CONECT      OH3    2 ZN   HH3
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT      HH3    1 OH3
END   
HET    ZH3              7
HETNAM     ZH3 ZINC TRIHYDROXIDE
FORMUL      ZH3    H3 O3 Zn1 1-

RESIDUE   ZID     82
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  C7Z
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      C7Z    3 C4N  O7Z  C4Z
CONECT      O7Z    1 C7Z
CONECT      N1Z    2 C2Z  C6Z
CONECT      C2Z    3 N1Z  C3Z  H2Z
CONECT      C3Z    3 C2Z  C4Z  H3Z
CONECT      C4Z    3 C7Z  C3Z  C5Z
CONECT      C5Z    3 C4Z  C6Z  H5Z
CONECT      C6Z    3 N1Z  C5Z  H6Z
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT      H2Z    1 C2Z
CONECT      H3Z    1 C3Z
CONECT      H5Z    1 C5Z
CONECT      H6Z    1 C6Z
END   
HET    ZID             82
HETNAM     ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE
FORMUL      ZID    C27 H30 N8 O15 P2

RESIDUE   ZIO    109
CONECT      C10    4 C11  C9   C34  H10
CONECT      C11    4 C10  C12  O12  H11
CONECT      C12    4 C11  C13  C35  H12
CONECT      C13    4 C12  O2   C36  H13
CONECT      O2     2 C13  C1
CONECT      C2     4 C3   C1   C30  HB
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C31  H4
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   C7   C32  H6
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C33  O10
CONECT      C9     3 C10  C8   O11
CONECT      O11    1 C9
CONECT      C1     3 O2   C2   O1
CONECT      O1     1 C1
CONECT      O3     2 C3   C14
CONECT      O7     2 C5   C22
CONECT      C34    4 C10 H341 H342 H343
CONECT      C33    4 C8   O10 H331 H332
CONECT      C35    4 C12 H351 H352 H353
CONECT      O12    2 C11  HA
CONECT      C36    4 C13 H361 H362 H363
CONECT      C30    4 C2  H301 H302 H303
CONECT      C32    4 C6  H321 H322 H323
CONECT      C22    4 O7   C23  O9   H22
CONECT      C23    4 C22  C24  O8   H23
CONECT      C24    4 C23  C25  N1   H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C22  C26
CONECT      N1     3 C24  C28  C29
CONECT      C27    4 C26 H271 H272 H273
CONECT      O8     2 C23  H8
CONECT      C28    4 N1  H281 H282 H283
CONECT      C14    4 O3   C15  O4   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O5   H16
CONECT      C17    4 C16  C18  O6   H17
CONECT      C18    4 C17  O4   C21  H18
CONECT      O4     2 C14  C18
CONECT      O5     2 C16  C20
CONECT      O6     2 C17  HC
CONECT      O10    2 C8   C33
CONECT      C20    4 O5  H201 H202 H203
CONECT      C29    4 N1  H291 H292 H293
CONECT      C21    4 C18 H211 H212 H213
CONECT      C31    4 C4  H311 H312 H313
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HB     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      HA     1 O12
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H8     1 O8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HC     1 O6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    ZIO            109
HETSYN     ZIO OLEANDOMYCIN
HETNAM     ZIO (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-HYDROXY-5,7,8,11
HETNAM   2 ZIO ,13,15-HEXAMETHYL-4,10-DIOXO-14-{[3,4,6-TRIDEOXY-3-(DIM
HETNAM   3 ZIO ETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-1,9-DIOXASPI
HETNAM   4 ZIO RO[2.13]HEXADEC-12-YL 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-AR
HETNAM   5 ZIO ABINO-HEXOPYRANOSIDE
FORMUL      ZIO    C35 H61 N1 O12

RESIDUE   ZIP     28
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    3 C14  C15  C12
CONECT      C15    4 C13 H151 H152 H153
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  N10 H111 H112
CONECT      N10    3 C11  C6   H10
CONECT      C6     3 N10  C5   N1
CONECT      C5     3 C6   N9   C4
CONECT      N9     2 C5   C8
CONECT      C4     3 C5   N7   N3
CONECT      N7     3 C4   C8   H7
CONECT      C8     3 N9   N7   H8
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 N10
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT      H2     1 C2
END   
HET    ZIP             28
HETSYN     ZIP ISOPENTENYLADENINE
HETNAM     ZIP N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE
FORMUL      ZIP    C10 H13 N5

RESIDUE   ZIT    124
CONECT      C1     3 C2   O1   O14
CONECT      C2     4 C1   C3   C17  H2
CONECT      C3     4 C2   C4   O1B  H3
CONECT      C4     4 C3   C5   C18  H4
CONECT      C5     4 C4   C6   O1A  H5
CONECT      C6     4 C5   C7   C19  O6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C20  H8
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9   C11  C21
CONECT      C11    4 N10  C12  C22  H11
CONECT      C12    4 C11  C13  O12  H12
CONECT      C13    4 C12  C14  C23  O13
CONECT      C14    4 C13  C15  O14  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C2  H171 H172 H173
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    4 C6  H191 H192 H193
CONECT      C20    4 C8  H201 H202 H203
CONECT      C21    4 N10 H211 H212 H213
CONECT      C22    4 C11 H221 H222 H223
CONECT      C23    4 C13 H231 H232 H233
CONECT      O1     1 C1
CONECT      O6     2 C6   HO6
CONECT      O12    2 C12 HO12
CONECT      O13    2 C13 HO13
CONECT      O14    2 C1   C14
CONECT      C1A    4 C2A  O1A  O5A H1A1
CONECT      C2A    4 C1A  C3A  O2A H2A1
CONECT      C3A    4 C2A  C4A  N3A H3A1
CONECT      C4A    4 C3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  C6A  O5A H5A1
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      C7A    4 N3A H7A1 H7A2 H7A3
CONECT      C8A    4 N3A H8A1 H8A2 H8A3
CONECT      O1A    2 C5   C1A
CONECT      O2A    2 C2A HO2A
CONECT      N3A    3 C3A  C7A  C8A
CONECT      O5A    2 C1A  C5A
CONECT      C1B    4 C2B  O1B  O5B H1B1
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  C7B  O3B
CONECT      C4B    4 C3B  C5B  O4B H4B1
CONECT      C5B    4 C4B  C6B  O5B H5B1
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      C7B    4 C3B H7B1 H7B2 H7B3
CONECT      C8B    4 O3B H8B1 H8B2 H8B3
CONECT      O1B    2 C3   C1B
CONECT      O3B    2 C3B  C8B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HO6    1 O6
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     H1A1    1 C1A
CONECT     H2A1    1 C2A
CONECT     H3A1    1 C3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT     HO2A    1 O2A
CONECT     H1B1    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H4B1    1 C4B
CONECT     H5B1    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H7B3    1 C7B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H8B3    1 C8B
CONECT     HO4B    1 O4B
END   
HET    ZIT            124
HETNAM     ZIT AZITHROMYCIN
FORMUL      ZIT    C38 H72 N2 O12

RESIDUE   ZK5     56
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C1     4 C2   C10 H1C1 H1C2
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  F9
CONECT      C10    4 C5   C1   C9   C19
CONECT      C11    4 C9   C12  O2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  O3
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  C21  O4
CONECT      C21    4 C20  O5  H211 H212
CONECT      F9     1 C9
CONECT      O1     1 C3
CONECT      O2     2 C11  H2
CONECT      O3     2 C17  H3
CONECT      O4     1 C20
CONECT      O5     2 C21  H5
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H5     1 O5
END   
HET    ZK5             56
HETNAM     ZK5 9ALPHA-FLUOROCORTISOL
FORMUL      ZK5    C21 H29 F1 O5

RESIDUE   ZK9     48
CONECT      C1     3 C2   C6   H29
CONECT      C2     3 C1   C3   C23
CONECT      C3     3 C2   C4   H30
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H31
CONECT      C6     3 C1   C5   H32
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   N9   C11
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C13  O14
CONECT      C11    3 C8   C12  F26
CONECT      C12    3 C11  C13  C27
CONECT      C13    3 C10  C12  F28
CONECT      O14    2 C10  C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C17  H33
CONECT      C17    3 C16  C18  H34
CONECT      C18    3 C17  C19  H35
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H36
CONECT      C21    4 C19  N22  H37  H38
CONECT      N22    4 C21  H39  H45  H46
CONECT      C23    3 C2   N24  N25
CONECT      N24    3 C23  H40  H48
CONECT      N25    3 C23  H41  H47
CONECT      F26    1 C11
CONECT      C27    4 C12  H42  H43  H44
CONECT      F28    1 C13
CONECT      H29    1 C1
CONECT      H30    1 C3
CONECT      H31    1 C5
CONECT      H32    1 C6
CONECT      H33    1 C16
CONECT      H34    1 C17
CONECT      H35    1 C18
CONECT      H36    1 C20
CONECT      H37    1 C21
CONECT      H38    1 C21
CONECT      H39    1 N22
CONECT      H45    1 N22
CONECT      H46    1 N22
CONECT      H40    1 N24
CONECT      H48    1 N24
CONECT      H41    1 N25
CONECT      H47    1 N25
CONECT      H42    1 C27
CONECT      H43    1 C27
CONECT      H44    1 C27
END   
HET    ZK9             48
HETSYN     ZK9 ZK-806299
HETNAM     ZK9 [3-AMINOMETHYLPHENYL-OXY-]-[BENZAMIDIN-3-YLOXY]-3,5-DIF
HETNAM   2 ZK9 LUORO-4-METHYL-PYRIDINE
FORMUL      ZK9    C20 H20 F2 N4 O2 2+

RESIDUE   ZMR     43
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1   HO1
CONECT      O1B    1 C1
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   NE   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      NE     2 C4   CZ
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HN11 HN12
CONECT      NH2    3 CZ  HN21 HN22
CONECT      HO1    1 O1A
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
CONECT     HN11    1 NH1
CONECT     HN12    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
END   
HET    ZMR             43
HETSYN     ZMR MODIFIED SIALIC ACID
HETNAM     ZMR ZANAMIVIR
FORMUL      ZMR    C12 H20 N4 O7

RESIDUE    ZN      1
END   
HET    ZN               1
HETNAM     ZN  ZINC ION
FORMUL      ZN     Zn1 2+

RESIDUE   ZN2      1
END   
HET    ZN2              1
HETNAM     ZN2 ZINC ION ON 3-FOLD CRYSTAL AXIS
FORMUL      ZN2    Zn1 2+

RESIDUE   ZN3      4
CONECT      ZN     1 O1
CONECT      O1     3 ZN  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    ZN3              4
HETNAM     ZN3 ZINC ION, 1 WATER COORDINATED
FORMUL      ZN3    H2 O1 Zn1 2+

RESIDUE   ZNH     75
CONECT      ZN     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 ZN   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 ZN   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 ZN   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 ZN   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
xxCONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
xxCONECT      H2D    1 O2D
END   
HET    ZNH             75
HETNAM     ZNH PROTOPORPHYRIN IX CONTAINING ZN
FORMUL      ZNH    C34 H32 N4 O4 Zn1

RESIDUE   ZNO      7
CONECT      ZN     2 O1   O2
CONECT      O1     3 ZN  HO11 HO12
CONECT      O2     3 ZN  HO13 HO14
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO13    1 O2
CONECT     HO14    1 O2
END   
HET    ZNO              7
HETNAM     ZNO ZINC ION, 2 WATERS COORDINATED
FORMUL      ZNO    H4 O2 Zn1 2+

RESIDUE   ZO3     10
CONECT      ZN     3 O1   O2   O3
CONECT      O1     3 ZN  HO11 HO12
CONECT      O2     3 ZN  HO21 HO22
CONECT      O3     3 ZN  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    ZO3             10
HETNAM     ZO3 ZINC ION, 3 WATERS COORDINATED
FORMUL      ZO3    H6 O3 Zn1 2+

RESIDUE   ZOL     26
CONECT      O17    2 P14  H17
CONECT      P14    4 O17  O16  O15  C8
CONECT      O16    2 P14  H1
CONECT      O15    1 P14
CONECT      C8     4 P14  P9   O13  C7
CONECT      P9     4 C8   O10  O11  O12
CONECT      O10    2 P9   H10
CONECT      O11    2 P9   H11
CONECT      O12    1 P9
CONECT      O13    2 C8   H13
CONECT      C7     4 C8   N15  H71  H72
CONECT      N15    3 C7   C16  C19
CONECT      C16    3 N15  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19  H18
CONECT      C19    3 N15  C18  H19
xxCONECT      H17    1 O17
CONECT      H1     1 O16
xxCONECT      H10    1 O10
xxCONECT      H11    1 O11
CONECT      H13    1 O13
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    ZOL             26
HETSYN     ZOL (1-HYDROXY-2-IMIDAZOL-1-YLETHYLIDENE)DIPHOSPHONIC ACID
HETNAM     ZOL ZOLEDRONIC ACID
FORMUL      ZOL    C5 H10 N2 O7 P2

RESIDUE   ZPG     73
CONECT      O29    2 C27 HO29
CONECT      C27    4 O29  C28  C24  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C24    4 C27  O23 H241 H242
CONECT      O23    2 C24  C22
CONECT      C22    4 O23  C26  C21  H22
CONECT      C26    4 C22 H261 H262 H263
CONECT      C21    4 C22  O20 H211 H212
CONECT      O20    2 C21  C20
CONECT      C20    4 O20  C25  C18  H20
CONECT      C25    4 C20 H251 H252 H253
CONECT      C18    4 C20  O17 H181 H182
CONECT      O17    2 C18  C15
CONECT      C15    4 O17  C16  C14  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C14    4 C15  O13 H141 H142
CONECT      O13    2 C14  C11
CONECT      C11    4 O13  C12  C10  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    4 C11  O9  H101 H102
CONECT      O9     2 C10  C7
CONECT      C7     4 O9   C8   C6   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C6     4 C7   O5   H61  H62
CONECT      O5     2 C6   C4
CONECT      C4     4 O5   C2   H41  H42
CONECT      C2     4 C4   C3   O1   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O1     2 C2   HO1
CONECT     HO29    1 O29
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H20    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO1    1 O1
END   
HET    ZPG             73
HETNAM     ZPG (2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-PENTAMETHYL-4,7
HETNAM   2 ZPG ,10,13,16,19-HEXAOXADOCOSANE-2,21-DIOL
FORMUL      ZPG    C21 H44 O8

RESIDUE   ZPQ     99
CONECT      C11    3 C12  C13  H11
CONECT      C12    3 C11  N11  C14
CONECT      N11    2 C12  N12
CONECT      N12    3 N11  C13  C15
CONECT      C13    3 C11  N12  C17
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 N12  O11 H151 H152
CONECT      O11    2 C15  C16
CONECT      C16    3 O11  O12  N2
CONECT      C17    4 C13 H171 H172 H173
CONECT      O12    1 C16
CONECT      N2     3 C16  C21  HN2
CONECT      C21    4 N2   C22  C25  H21
CONECT      C22    4 C21  S2  H221 H222
CONECT      S2     4 C22  O22  O23  C23
CONECT      O22    1 S2
CONECT      O23    1 S2
CONECT      C23    4 S2  H231 H232 H233
CONECT      C25    3 C21  O2   N3
CONECT      O2     1 C25
CONECT      N3     3 C25  C31  HN3
CONECT      C31    4 N3   C32  C33  H31
CONECT      C32    4 C31  C37  O31  H32
CONECT      C33    4 C31  C34 H331 H332
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      C37    4 C32  C38 H371 H372
CONECT      C38    4 C37  C39  C30  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      C30    3 C38  O32  N4
CONECT      O31    2 C32 HO31
CONECT      O32    1 C30
CONECT      N4     3 C30  C41  HN4
CONECT      C41    4 N4   C42  C45  H41
CONECT      C42    4 C41  C43  C44  H42
CONECT      C43    4 C42 H431 H432 H433
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    3 C41  O4   N5
CONECT      O4     1 C45
CONECT      N5     3 C45  C51  HN5
CONECT      C51    4 N5   C52 H511 H512
CONECT      C52    4 C51  C53  C54  H52
CONECT      C53    4 C52 H531 H532 H533
CONECT      C54    4 C52 H541 H542 H543
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      HN2    1 N2
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HN3    1 N3
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     HO31    1 O31
CONECT      HN4    1 N4
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      HN5    1 N5
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
END   
HET    ZPQ             99
HETNAM     ZPQ N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)
HETNAM   2 ZPQ METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-
HETNAM   3 ZPQ HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE
FORMUL      ZPQ    C30 H54 N6 O8 S1

RESIDUE   ZPR     46
CONECT      C1     3 O2   C3   H11
CONECT      O2     1 C1
CONECT      C3     4 C1   C4   N7   H31
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C3   C6   C8
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    4 C8   C11  N14 H101
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C10  C13  C15
CONECT      C15    3 N14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C19  C23 H241
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
END   
HET    ZPR             46
HETSYN     ZPR Z-PRO-PROLINAL
HETNAM     ZPR N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLINAL
FORMUL      ZPR    C18 H22 N2 O4

RESIDUE   ZRA     56
CONECT      C1     3 N1   O1   O2
CONECT      C2     4 C3   O2   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      CA1    4 CB1  C    N1   HA1
CONECT      CB1    4 CA1  CG  HB11 HB12
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     4 NE   NH1  NH2  HZ
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA1  N2   O
CONECT      CA2    4 CB2  CT   N2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      CT     3 CA2  CM   OT
CONECT      CM     4 CT   HM1  HM2  HM3
CONECT      N1     3 C1   CA1  HN1
CONECT      N2     3 C    CA2  HN2
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      O      1 C
CONECT      OT     1 CT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT      HZ     1 CZ
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HN1    1 N1
CONECT      HN2    1 N2
END   
HET    ZRA             56
HETNAM     ZRA BENZOYL-ARGININE-ALANINE-METHYL KETONE
FORMUL      ZRA    C18 H29 N5 O4

RESIDUE   ZRC     21
CONECT      OP1    2 ZR1  P
CONECT      O1A    1 ZR1
CONECT      O1B    1 ZR1
CONECT      OP2    2 ZR2  P
CONECT      O2A    1 ZR2
CONECT      O2B    1 ZR2
CONECT      OB2    1 ZR2
CONECT      OP3    2 ZR3  P
CONECT      O3A    1 ZR3
CONECT      O3B    1 ZR3
CONECT      O12    2 ZR1  ZR2
CONECT      O23    2 ZR2  ZR3
CONECT      O31    2 ZR1  ZR3
CONECT      O00    3 ZR1  ZR2  ZR3
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP4    1 P
CONECT      OB1    1 ZR1
CONECT      OB3    1 ZR3
END   
HET    ZRC             21
HETNAM     ZRC OXO ZIRCONIUM(IV) CLUSTER
FORMUL      ZRC    O17 P1 Zr3 8-

RESIDUE   ZST     41
CONECT      C1     3 O1   C2   N1
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   N2   C17
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N1     3 C1   N2   C9
CONECT      N2     2 C4   N1
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    3 C9   N3   S1
CONECT      C11    3 C12  C13  S1
CONECT      C12    3 C11  C16  N3
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C12  C15  H16
CONECT      N3     2 C10  C12
CONECT      S1     2 C10  C11
CONECT      C17    4 C4   C18 H171 H172
CONECT      C18    3 C17  O2   O3
CONECT      O2     1 C18
CONECT      O3     2 C18  HO3
CONECT      C19    4 C15  F1   F2   F3
CONECT      F1     1 C19
CONECT      F2     1 C19
CONECT      F3     1 C19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
END   
HET    ZST             41
HETNAM     ZST 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLY
HETNAM   2 ZST L)METHYL)-1-PHTHALAZINE ACETIC ACID
FORMUL      ZST    C19 H12 F3 N3 O3 S1

RESIDUE   ZTW     27
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   S6   C14
CONECT      S6     2 C5   C7
CONECT      C7     3 S6   C8   C15
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O11  C12
CONECT      O11    2 C11  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C1   C5   C15
CONECT      C15    3 C7   C14  H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
END   
HET    ZTW             27
HETNAM     ZTW RALOXIFENE CORE
FORMUL      ZTW    C14 H10 O2 S1

RESIDUE   ZYA     52
CONECT      C1     3 N1   O1   O2
CONECT      C2     4 C3   O2   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      CA1    4 CB1  C    N1   HA1
CONECT      CB1    4 CA1  CG  HB11 HB12
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      C      3 CA1  N2   O
CONECT      CA2    4 CB2  CT   N2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      CT     3 CA2  CM   OT
CONECT      CM     4 CT   HM1  HM2  HM3
CONECT      N1     3 C1   CA1  HN1
CONECT      N2     3 C    CA2  HN2
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      OH     2 CZ   HO
CONECT      O      1 C
CONECT      OT     1 CT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO     1 OH
END   
HET    ZYA             52
HETNAM     ZYA BENZOYL-TYROSINE-ALANINE-METHYL KETONE
FORMUL      ZYA    C21 H24 N2 O5

RESIDUE   ZYX     25
CONECT      C1     3 C2   C6   S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C1   O1   O2   N1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   N2   H81  H82
CONECT      N2     3 C8  HN21 HN22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    ZYX             25
HETSYN     ZYX P-AMINOETHYL BENZENESULFONAMIDE
HETNAM     ZYX 4-(2-AMINOETHYL)BENZENESULFONAMIDE
FORMUL      ZYX    C8 H12 N2 O2 S1

RESIDUE   ZZ1     20
CONECT      O8     1 C8
CONECT      C8     3 O8   O1   C7
CONECT      O1     2 C8   C11
CONECT      C11    3 O1   C10  C4
CONECT      C10    3 C11  C1   H10
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C11  C3   C5
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     3 C8   C5   H7
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      H7     1 C7
END   
HET    ZZ1             20
HETSYN     ZZ1 4-METHYLUMBELLIFERYL
HETNAM     ZZ1 4-METHYL-2H-CHROMEN-2-ONE
FORMUL      ZZ1    C10 H8 O2

RESIDUE   ZZZ     23
CONECT      C7     4 N8   C6  H7C1 H7C2
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   N1   C10
CONECT      N1     2 C9   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      C10    3 C9   C4   N5
CONECT      C4     3 C10  N3   O4
CONECT      N3     3 C2   C4   H3
CONECT      O4     1 C4
CONECT      N5     3 C10  C6   H5
CONECT      C6     4 C7   N5   C6A  H6
CONECT      C6A    3 C6   O6A  H6A
CONECT      O6A    1 C6A
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 N8
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H3     1 N3
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6A
END   
HET    ZZZ             23
HETSYN     ZZZ (6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CAR
HETSYN   2 ZZZ BALDEHYDE
HETNAM     ZZZ 6-FORMYLTETRAHYDROPTERIN
FORMUL      ZZZ    C7 H9 N5 O2

